FMO DATABASE

FMODB ID: VNGR1

Calculation Name: 5O4H-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-adenosyl-l-homocysteine | 2-{2-[2-(2-{2-[2-(2-ethoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethanol | sulfate ion | acetate ion

Ligand 3-letter code: SAH | PE4 | SO4 | ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5O4H

Chain ID: A

ChEMBL ID:

UniProt ID: Q6LX54

Base Structure: X-ray

Registration Date: 2025-10-04

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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3391825.300862
FMO2-HF: Nuclear repulsion	3290019.41642
FMO2-HF: Total energy	-101805.884442
FMO2-MP2: Total energy	-102104.661249

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:4:GLY)

Summations of interaction energy for fragment #1(A:4: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.
-144.926	-139.144	15.012	-10.786	-10.007	-0.127

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.810 / q_NPA : 0.910

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	6	THR	0	0.036	0.020	3.324	7.040	8.378	0.013	-0.603	-0.747	-0.001
4	A	7	GLU	-1	-0.899	-0.960	1.908	-78.520	-77.634	5.504	-3.666	-2.724	-0.053
5	A	8	SER	0	-0.049	-0.022	4.142	3.268	3.378	-0.001	-0.004	-0.106	0.000
6	A	9	VAL	0	-0.014	0.013	2.476	4.682	5.521	0.843	-0.759	-0.922	-0.005
7	A	10	LYS	1	0.876	0.945	2.076	-6.299	-5.189	6.260	-3.944	-3.426	-0.051
8	A	11	THR	0	-0.022	-0.031	2.407	-12.462	-11.044	2.395	-1.779	-2.034	-0.017
9	A	12	THR	0	-0.006	0.011	4.518	0.810	0.798	-0.001	-0.023	0.036	0.000
230	A	233	SER	0	-0.037	-0.007	4.875	-7.695	-7.602	-0.001	-0.008	-0.084	0.000
10	A	13	ARG	1	0.937	0.963	6.294	37.499	37.499	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.011	0.004	10.961	0.273	0.273	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.892	0.944	14.653	19.800	19.800	0.000	0.000	0.000	0.000
13	A	16	ILE	0	0.010	0.024	17.066	0.622	0.622	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.905	0.957	18.006	14.752	14.752	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.004	0.006	18.379	0.729	0.729	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.908	0.943	21.403	13.671	13.671	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.828	-0.906	22.200	-13.254	-13.254	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.004	-0.001	21.256	0.462	0.462	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.011	-0.014	25.435	0.459	0.459	0.000	0.000	0.000	0.000
20	A	23	SER	0	0.005	0.001	27.638	0.466	0.466	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.793	-0.886	28.519	-10.119	-10.119	0.000	0.000	0.000	0.000
22	A	25	VAL	0	-0.005	-0.004	29.213	0.402	0.402	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.053	-0.031	31.666	0.368	0.368	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.921	-0.950	33.218	-9.057	-9.057	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.782	0.890	31.096	10.338	10.338	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.770	0.864	34.532	9.145	9.145	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.010	0.003	37.676	0.253	0.253	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.039	-0.025	37.404	0.429	0.429	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.022	0.000	40.076	0.218	0.218	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.005	-0.009	41.596	0.205	0.205	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.942	0.979	42.831	7.587	7.587	0.000	0.000	0.000	0.000
32	A	35	TYR	0	-0.015	-0.026	41.739	0.178	0.178	0.000	0.000	0.000	0.000
33	A	36	PHE	0	0.039	0.025	46.370	0.131	0.131	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.010	-0.011	47.310	0.150	0.150	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.908	-0.949	49.624	-5.934	-5.934	0.000	0.000	0.000	0.000
36	A	39	GLY	0	-0.034	-0.008	50.407	0.063	0.063	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.883	-0.936	51.567	-5.599	-5.599	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.955	-0.967	52.595	-5.896	-5.896	0.000	0.000	0.000	0.000
39	A	42	PHE	0	-0.045	-0.045	51.629	0.107	0.107	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.849	0.901	54.298	5.403	5.403	0.000	0.000	0.000	0.000
41	A	44	GLN	0	-0.021	-0.041	53.214	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.043	0.028	48.928	0.029	0.029	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.045	-0.021	48.852	-0.076	-0.076	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.024	0.006	42.583	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	48	PHE	0	-0.025	-0.018	44.767	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.022	0.007	40.816	-0.092	-0.092	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.013	-0.003	38.913	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.066	-0.027	30.406	-0.326	-0.326	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.043	-0.026	29.178	0.129	0.129	0.000	0.000	0.000	0.000
50	A	53	SER	0	0.070	0.003	33.807	-0.210	-0.210	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.049	0.041	35.785	0.088	0.088	0.000	0.000	0.000	0.000
52	A	55	SER	0	-0.042	-0.040	35.765	0.205	0.205	0.000	0.000	0.000	0.000
53	A	56	TYR	0	0.036	0.008	35.115	0.168	0.168	0.000	0.000	0.000	0.000
54	A	57	ILE	0	0.021	0.013	37.258	0.123	0.123	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.029	0.017	40.221	0.174	0.174	0.000	0.000	0.000	0.000
56	A	59	TYR	0	0.016	0.000	38.583	0.156	0.156	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.071	-0.054	40.352	0.129	0.129	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.004	-0.010	42.158	0.124	0.124	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.021	-0.015	43.315	0.141	0.141	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.729	0.860	45.692	6.759	6.759	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.761	-0.852	47.544	-6.466	-6.466	0.000	0.000	0.000	0.000
62	A	65	CYS	0	-0.041	-0.013	49.330	0.105	0.105	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.863	-0.904	50.831	-5.637	-5.637	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.896	-0.942	51.291	-6.078	-6.078	0.000	0.000	0.000	0.000
65	A	68	VAL	0	-0.005	0.002	45.439	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	69	ILE	0	-0.044	-0.024	47.592	-0.073	-0.073	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.028	-0.002	41.119	-0.073	-0.073	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.005	-0.007	44.758	0.076	0.076	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.783	-0.893	40.300	-7.961	-7.961	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.004	-0.011	42.162	0.171	0.171	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.021	-0.019	38.635	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	75	PRO	0	0.021	-0.008	41.034	-0.112	-0.112	0.000	0.000	0.000	0.000
73	A	76	HIS	0	0.017	0.005	35.259	0.236	0.236	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.032	-0.014	35.357	-0.227	-0.227	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.977	0.993	38.253	7.166	7.166	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.907	-0.957	35.587	-8.448	-8.448	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.082	-0.035	32.415	-0.321	-0.321	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.017	0.014	35.376	-0.111	-0.111	0.000	0.000	0.000	0.000
79	A	82	PHE	0	-0.036	-0.011	35.018	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	83	ASN	0	0.013	-0.014	37.104	0.163	0.163	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.902	-0.945	40.822	-7.460	-7.460	0.000	0.000	0.000	0.000
82	A	85	GLY	0	-0.030	-0.005	43.910	0.173	0.173	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.028	0.000	40.941	0.098	0.098	0.000	0.000	0.000	0.000
84	A	87	LYS	1	0.949	0.980	45.016	6.249	6.249	0.000	0.000	0.000	0.000
85	A	88	PHE	0	0.023	0.011	41.610	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	89	MET	0	-0.070	-0.033	45.598	0.202	0.202	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.841	-0.912	46.395	-6.601	-6.601	0.000	0.000	0.000	0.000
88	A	91	LEU	0	0.039	-0.005	47.039	0.151	0.151	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.009	0.000	48.829	0.127	0.127	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.970	0.979	51.063	6.258	6.258	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.050	0.023	50.495	0.122	0.122	0.000	0.000	0.000	0.000
92	A	95	GLN	0	-0.021	-0.015	51.515	0.150	0.150	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.068	-0.027	54.956	0.136	0.136	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.892	-0.951	55.849	-5.459	-5.459	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.008	-0.012	54.954	0.082	0.082	0.000	0.000	0.000	0.000
96	A	99	ARG	1	0.844	0.943	57.842	5.473	5.473	0.000	0.000	0.000	0.000
97	A	100	ASN	0	-0.027	-0.027	60.832	0.134	0.134	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.017	0.028	61.206	0.068	0.068	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.027	-0.024	62.074	0.004	0.004	0.000	0.000	0.000	0.000
100	A	103	SER	0	-0.052	-0.018	57.728	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	104	ILE	0	-0.022	-0.001	53.595	-0.098	-0.098	0.000	0.000	0.000	0.000
102	A	105	ASN	0	-0.016	-0.020	57.185	0.078	0.078	0.000	0.000	0.000	0.000
103	A	106	PRO	0	-0.006	0.022	53.743	0.028	0.028	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.796	-0.896	55.521	-5.692	-5.692	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.019	0.018	48.616	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.019	-0.011	50.029	-0.041	-0.041	0.000	0.000	0.000	0.000
107	A	110	ILE	0	0.039	0.013	44.083	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	111	ASP	-1	-0.755	-0.846	44.864	-7.079	-7.079	0.000	0.000	0.000	0.000
109	A	112	LEU	0	0.021	0.012	39.426	-0.053	-0.053	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.059	-0.054	39.884	-0.159	-0.159	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.031	0.030	40.225	-0.104	-0.104	0.000	0.000	0.000	0.000
112	A	115	ILE	0	-0.001	-0.018	38.318	0.220	0.220	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.025	-0.012	41.080	-0.105	-0.105	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.005	0.011	43.523	0.025	0.025	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.031	-0.010	44.223	0.154	0.154	0.000	0.000	0.000	0.000
116	A	119	SER	0	0.009	-0.001	47.517	0.013	0.013	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.038	-0.003	50.801	0.033	0.033	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.857	-0.908	53.223	-5.490	-5.490	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.009	0.008	50.711	0.092	0.092	0.000	0.000	0.000	0.000
120	A	123	ILE	0	0.028	0.010	49.351	0.044	0.044	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.079	-0.061	53.736	0.088	0.088	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.820	0.905	56.838	5.605	5.605	0.000	0.000	0.000	0.000
123	A	126	PHE	0	0.015	0.019	52.237	0.015	0.015	0.000	0.000	0.000	0.000
124	A	127	ASN	0	-0.013	-0.019	57.593	0.003	0.003	0.000	0.000	0.000	0.000
125	A	128	PRO	0	-0.009	0.016	54.559	0.056	0.056	0.000	0.000	0.000	0.000
126	A	129	LYS	1	0.861	0.930	56.497	5.627	5.627	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.010	0.010	51.280	0.008	0.008	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.038	-0.004	50.589	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.005	-0.005	45.408	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	133	VAL	0	-0.011	-0.010	45.577	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.857	-0.905	38.117	-8.353	-8.353	0.000	0.000	0.000	0.000
132	A	135	ASP	-1	-0.764	-0.853	42.255	-7.305	-7.305	0.000	0.000	0.000	0.000
133	A	136	PRO	0	-0.018	0.018	39.030	-0.240	-0.240	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.780	0.857	38.032	6.933	6.933	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.045	0.041	36.030	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	139	ASN	0	-0.023	-0.031	34.892	0.009	0.009	0.000	0.000	0.000	0.000
137	A	140	HIS	0	0.009	0.003	37.808	-0.076	-0.076	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.768	-0.874	38.189	-8.245	-8.245	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.959	0.977	40.565	7.257	7.257	0.000	0.000	0.000	0.000
140	A	143	GLY	0	0.013	0.017	41.992	0.176	0.176	0.000	0.000	0.000	0.000
141	A	144	ILE	0	0.020	-0.003	36.940	0.137	0.137	0.000	0.000	0.000	0.000
142	A	145	SER	0	-0.008	-0.032	41.596	0.112	0.112	0.000	0.000	0.000	0.000
143	A	146	LYS	1	0.903	0.970	44.703	6.697	6.697	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.059	-0.027	42.429	0.146	0.146	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.768	-0.844	43.902	-7.001	-7.001	0.000	0.000	0.000	0.000
146	A	149	ASN	0	-0.033	-0.017	45.502	0.076	0.076	0.000	0.000	0.000	0.000
147	A	150	THR	0	0.057	-0.004	45.211	0.080	0.080	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.891	-0.947	47.660	-6.325	-6.325	0.000	0.000	0.000	0.000
149	A	152	LYS	1	0.885	0.938	51.042	6.075	6.075	0.000	0.000	0.000	0.000
150	A	153	ARG	1	0.795	0.875	44.487	7.028	7.028	0.000	0.000	0.000	0.000
151	A	154	LEU	0	0.041	0.049	50.216	0.060	0.060	0.000	0.000	0.000	0.000
152	A	155	CYS	0	-0.065	-0.013	52.841	0.126	0.126	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.017	-0.002	55.284	0.112	0.112	0.000	0.000	0.000	0.000
154	A	157	GLY	0	0.019	0.020	55.570	-0.107	-0.107	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.046	-0.019	56.613	0.050	0.050	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.877	0.955	52.320	6.099	6.099	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.797	0.879	52.750	5.671	5.671	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.054	0.021	48.951	0.004	0.004	0.000	0.000	0.000	0.000
159	A	162	VAL	0	-0.040	-0.030	44.861	-0.055	-0.055	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.009	0.015	39.718	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.856	0.923	40.615	7.167	7.167	0.000	0.000	0.000	0.000
162	A	165	THR	0	0.046	0.026	34.418	-0.058	-0.058	0.000	0.000	0.000	0.000
163	A	166	TYR	0	-0.033	-0.009	35.087	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	167	ARG	1	0.836	0.888	26.914	10.933	10.933	0.000	0.000	0.000	0.000
165	A	168	SER	0	0.048	0.021	32.507	0.111	0.111	0.000	0.000	0.000	0.000
166	A	169	SER	0	-0.058	-0.036	32.514	-0.272	-0.272	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.862	0.938	25.865	11.443	11.443	0.000	0.000	0.000	0.000
168	A	171	PHE	0	0.022	0.018	30.502	0.305	0.305	0.000	0.000	0.000	0.000
169	A	172	SER	0	0.040	-0.003	30.145	-0.428	-0.428	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.866	0.921	32.128	9.170	9.170	0.000	0.000	0.000	0.000
171	A	174	THR	0	-0.032	-0.015	33.412	0.223	0.223	0.000	0.000	0.000	0.000
172	A	175	SER	0	0.029	0.005	33.977	-0.287	-0.287	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.054	0.024	33.831	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	177	THR	0	0.024	-0.004	30.375	-0.236	-0.236	0.000	0.000	0.000	0.000
175	A	178	MET	0	0.042	0.024	24.500	-0.213	-0.213	0.000	0.000	0.000	0.000
176	A	179	THR	0	-0.027	-0.006	27.194	-0.318	-0.318	0.000	0.000	0.000	0.000
177	A	180	LEU	0	0.020	0.016	27.829	-0.331	-0.331	0.000	0.000	0.000	0.000
178	A	181	VAL	0	0.024	0.010	23.786	-0.345	-0.345	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.007	-0.002	23.309	-0.638	-0.638	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.793	-0.875	23.325	-11.396	-11.396	0.000	0.000	0.000	0.000
181	A	184	ILE	0	-0.046	-0.020	23.091	-0.216	-0.216	0.000	0.000	0.000	0.000
182	A	185	ILE	0	0.025	0.028	18.373	-0.518	-0.518	0.000	0.000	0.000	0.000
183	A	186	MET	0	0.000	-0.002	19.637	-1.000	-1.000	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.782	-0.871	21.073	-12.085	-12.085	0.000	0.000	0.000	0.000
185	A	188	SER	0	-0.005	-0.017	19.418	-0.065	-0.065	0.000	0.000	0.000	0.000
186	A	189	CYS	0	-0.054	-0.017	16.624	-0.898	-0.898	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.847	0.918	17.078	12.174	12.174	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.802	-0.894	19.111	-13.569	-13.569	0.000	0.000	0.000	0.000
189	A	192	ILE	0	0.005	-0.014	13.980	-0.280	-0.280	0.000	0.000	0.000	0.000
190	A	193	ASN	0	-0.038	-0.025	13.757	-2.092	-2.092	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.964	-0.969	15.528	-14.074	-14.074	0.000	0.000	0.000	0.000
192	A	195	LEU	0	-0.050	-0.010	15.002	0.589	0.589	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.817	-0.906	15.078	-19.578	-19.578	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.062	-0.032	11.436	-2.573	-2.573	0.000	0.000	0.000	0.000
195	A	198	VAL	0	-0.019	-0.011	10.073	-3.526	-3.526	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.064	-0.018	5.729	0.929	0.929	0.000	0.000	0.000	0.000
197	A	200	TYR	0	-0.026	-0.026	5.877	-0.186	-0.186	0.000	0.000	0.000	0.000
198	A	201	THR	0	0.026	0.005	9.718	-2.339	-2.339	0.000	0.000	0.000	0.000
199	A	202	ILE	0	-0.047	-0.022	9.381	1.035	1.035	0.000	0.000	0.000	0.000
200	A	203	PRO	0	0.065	0.022	12.729	-0.319	-0.319	0.000	0.000	0.000	0.000
201	A	204	ASN	0	-0.081	-0.046	12.454	-0.676	-0.676	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.013	-0.012	15.854	1.009	1.009	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.847	0.917	19.047	12.742	12.742	0.000	0.000	0.000	0.000
204	A	207	TYR	0	0.013	0.011	21.676	0.318	0.318	0.000	0.000	0.000	0.000
205	A	208	PHE	0	0.032	-0.003	21.071	0.170	0.170	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.848	-0.923	26.209	-9.521	-9.521	0.000	0.000	0.000	0.000
207	A	210	GLY	0	0.047	0.019	28.569	0.331	0.331	0.000	0.000	0.000	0.000
208	A	211	THR	0	-0.073	-0.057	25.470	0.274	0.274	0.000	0.000	0.000	0.000
209	A	212	VAL	0	-0.004	0.013	28.654	0.233	0.233	0.000	0.000	0.000	0.000
210	A	213	PHE	0	0.028	0.013	31.500	0.357	0.357	0.000	0.000	0.000	0.000
211	A	214	HIS	0	-0.037	-0.007	32.061	0.086	0.086	0.000	0.000	0.000	0.000
212	A	215	GLU	-1	-0.835	-0.915	27.266	-11.189	-11.189	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.817	0.926	32.145	8.431	8.431	0.000	0.000	0.000	0.000
214	A	217	ASN	0	0.050	0.034	29.875	0.120	0.120	0.000	0.000	0.000	0.000
215	A	218	VAL	0	0.097	0.038	29.845	-0.442	-0.442	0.000	0.000	0.000	0.000
216	A	219	LYS	1	1.006	1.006	28.856	10.028	10.028	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.783	0.878	24.539	11.649	11.649	0.000	0.000	0.000	0.000
218	A	221	PHE	0	0.059	0.017	25.172	-0.550	-0.550	0.000	0.000	0.000	0.000
219	A	222	LEU	0	0.020	-0.002	25.381	-0.457	-0.457	0.000	0.000	0.000	0.000
220	A	223	THR	0	-0.073	-0.043	22.133	-0.322	-0.322	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.769	-0.852	21.028	-13.455	-13.455	0.000	0.000	0.000	0.000
222	A	225	LEU	0	0.036	0.024	20.674	-0.619	-0.619	0.000	0.000	0.000	0.000
223	A	226	ASN	0	-0.030	-0.010	21.303	-0.370	-0.370	0.000	0.000	0.000	0.000
224	A	227	MET	0	-0.013	0.000	14.531	-0.342	-0.342	0.000	0.000	0.000	0.000
225	A	228	SER	0	-0.003	-0.016	13.665	0.558	0.558	0.000	0.000	0.000	0.000
226	A	229	ALA	0	-0.010	0.002	15.672	-0.254	-0.254	0.000	0.000	0.000	0.000
227	A	230	ILE	0	0.013	0.001	12.863	0.310	0.310	0.000	0.000	0.000	0.000
228	A	231	THR	0	-0.043	-0.017	7.681	-0.925	-0.925	0.000	0.000	0.000	0.000
229	A	232	VAL	0	0.018	0.009	8.915	1.370	1.370	0.000	0.000	0.000	0.000
231	A	234	SER	0	0.031	0.001	5.841	3.512	3.512	0.000	0.000	0.000	0.000
232	A	235	ILE	0	0.020	0.013	6.187	-7.164	-7.164	0.000	0.000	0.000	0.000
233	A	236	ASP	-1	-0.835	-0.923	8.536	-25.673	-25.673	0.000	0.000	0.000	0.000
234	A	237	HIS	0	-0.037	-0.027	9.749	-4.022	-4.022	0.000	0.000	0.000	0.000
235	A	238	VAL	0	0.064	0.041	10.492	1.366	1.366	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.953	-0.995	11.289	-24.200	-24.200	0.000	0.000	0.000	0.000
237	A	240	TYR	0	-0.082	-0.033	13.828	0.860	0.860	0.000	0.000	0.000	0.000
238	A	241	GLU	-1	-0.800	-0.919	16.356	-17.611	-17.611	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.040	-0.004	12.379	0.540	0.540	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.738	-0.888	16.143	-17.705	-17.705	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.876	-0.904	18.885	-12.480	-12.480	0.000	0.000	0.000	0.000
242	A	245	ILE	0	-0.015	-0.006	18.634	0.846	0.846	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.005	-0.001	17.281	0.645	0.645	0.000	0.000	0.000	0.000
244	A	247	SER	0	0.005	-0.020	21.399	0.784	0.784	0.000	0.000	0.000	0.000
245	A	248	LYS	1	0.819	0.922	23.916	13.679	13.679	0.000	0.000	0.000	0.000
246	A	249	ASN	0	-0.052	-0.039	22.773	1.146	1.146	0.000	0.000	0.000	0.000
247	A	250	ILE	0	0.017	0.012	23.059	0.363	0.363	0.000	0.000	0.000	0.000
248	A	251	SER	0	-0.019	-0.031	27.046	0.542	0.542	0.000	0.000	0.000	0.000
249	A	252	ARG	1	0.847	0.931	28.506	10.852	10.852	0.000	0.000	0.000	0.000
250	A	253	VAL	0	-0.052	-0.005	29.386	0.298	0.298	0.000	0.000	0.000	0.000
251	A	254	ASP	-1	-0.856	-0.931	32.074	-8.244	-8.244	0.000	0.000	0.000	0.000
252	A	255	SER	0	-0.027	-0.043	35.892	0.018	0.018	0.000	0.000	0.000	0.000
253	A	256	PHE	0	0.013	0.006	38.201	0.125	0.125	0.000	0.000	0.000	0.000
254	A	257	VAL	0	0.027	0.023	42.012	-0.037	-0.037	0.000	0.000	0.000	0.000
255	A	258	LYS	1	0.905	0.963	45.028	6.493	6.493	0.000	0.000	0.000	0.000
256	A	259	GLU	-1	-0.852	-0.928	47.505	-5.989	-5.989	0.000	0.000	0.000	0.000
257	A	260	PHE	0	-0.121	-0.066	51.097	-0.028	-0.028	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.885	-0.946	53.191	-5.705	-5.705	0.000	0.000	0.000	0.000
259	A	262	LYS	1	0.887	0.928	56.707	5.318	5.318	0.000	0.000	0.000	0.000
260	A	263	LEU	-1	-0.916	-0.935	59.631	-5.048	-5.048	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)