FMO DATABASE

FMODB ID: 3KVVL

Calculation Name: 1S4D-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-adenosyl-l-homocysteine | glycerol

Ligand 3-letter code: SAH | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1S4D

Chain ID: A

ChEMBL ID:

UniProt ID: P21631

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	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3014741.260518
FMO2-HF: Nuclear repulsion	2919463.167266
FMO2-HF: Total energy	-95278.093252
FMO2-MP2: Total energy	-95559.899616

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:6:PHE)

Summations of interaction energy for fragment #1(A:6:PHE)

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.
-6.649	-4.928	-0.022	-0.765	-0.933	-0.002

Interaction energy analysis for fragmet #1(A:6:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.878 / q_NPA : 0.920

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	8	GLY	0	0.021	0.028	3.826	2.423	4.144	-0.022	-0.765	-0.933	-0.002
4	A	9	LEU	0	-0.043	-0.008	6.049	2.716	2.716	0.000	0.000	0.000	0.000
5	A	10	PRO	0	-0.021	-0.022	8.963	-0.087	-0.087	0.000	0.000	0.000	0.000
6	A	11	ALA	0	0.059	0.035	12.356	-1.040	-1.040	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.037	-0.011	13.857	0.955	0.955	0.000	0.000	0.000	0.000
8	A	13	GLU	-1	-0.870	-0.941	16.744	-16.049	-16.049	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.937	0.982	19.539	14.030	14.030	0.000	0.000	0.000	0.000
10	A	15	GLY	0	0.017	0.016	23.007	0.115	0.115	0.000	0.000	0.000	0.000
11	A	16	SER	0	-0.086	-0.043	21.475	0.110	0.110	0.000	0.000	0.000	0.000
12	A	17	VAL	0	0.056	0.010	23.106	-0.100	-0.100	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.058	-0.026	13.510	-0.493	-0.493	0.000	0.000	0.000	0.000
14	A	19	LEU	0	0.010	0.007	20.631	0.154	0.154	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.010	-0.015	16.875	-0.463	-0.463	0.000	0.000	0.000	0.000
16	A	21	GLY	0	-0.001	0.010	19.391	0.552	0.552	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.025	-0.025	18.229	-1.084	-1.084	0.000	0.000	0.000	0.000
18	A	23	GLY	0	-0.001	0.022	19.003	-0.564	-0.564	0.000	0.000	0.000	0.000
19	A	24	PRO	0	-0.065	-0.043	20.207	0.503	0.503	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.039	-0.008	21.647	0.668	0.668	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.833	-0.884	19.049	-16.544	-16.544	0.000	0.000	0.000	0.000
22	A	27	PRO	0	-0.027	0.002	16.117	-0.767	-0.767	0.000	0.000	0.000	0.000
23	A	28	GLY	0	-0.006	-0.015	13.176	-0.606	-0.606	0.000	0.000	0.000	0.000
24	A	29	LEU	0	-0.002	0.006	13.962	-0.429	-0.429	0.000	0.000	0.000	0.000
25	A	30	LEU	0	-0.043	-0.006	13.546	0.354	0.354	0.000	0.000	0.000	0.000
26	A	31	THR	0	0.051	0.022	12.214	-1.811	-1.811	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.052	0.005	5.245	-0.646	-0.646	0.000	0.000	0.000	0.000
28	A	33	HIS	0	0.003	-0.004	9.101	-1.622	-1.622	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.047	0.028	11.457	0.437	0.437	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.033	0.018	9.636	0.486	0.486	0.000	0.000	0.000	0.000
31	A	36	ASN	0	-0.032	-0.022	8.707	-2.386	-2.386	0.000	0.000	0.000	0.000
32	A	37	ALA	0	0.017	0.010	10.432	0.885	0.885	0.000	0.000	0.000	0.000
33	A	38	LEU	0	0.018	0.002	13.856	0.911	0.911	0.000	0.000	0.000	0.000
34	A	39	ARG	1	0.881	0.960	9.570	25.189	25.189	0.000	0.000	0.000	0.000
35	A	40	GLN	0	-0.037	-0.042	11.350	1.869	1.869	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.008	0.018	14.614	0.885	0.885	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.840	-0.906	18.148	-15.108	-15.108	0.000	0.000	0.000	0.000
38	A	43	VAL	0	-0.006	-0.007	21.286	0.551	0.551	0.000	0.000	0.000	0.000
39	A	44	ILE	0	0.003	0.001	18.971	-0.472	-0.472	0.000	0.000	0.000	0.000
40	A	45	VAL	0	0.024	0.016	22.827	0.406	0.406	0.000	0.000	0.000	0.000
41	A	46	HIS	0	0.025	0.014	23.721	-0.171	-0.171	0.000	0.000	0.000	0.000
42	A	47	ASP	-1	-0.762	-0.862	25.438	-11.022	-11.022	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.041	-0.032	27.377	-0.119	-0.119	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.029	-0.003	22.359	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.047	0.027	25.897	0.237	0.237	0.000	0.000	0.000	0.000
46	A	51	ASN	0	-0.001	-0.016	21.834	-0.309	-0.309	0.000	0.000	0.000	0.000
47	A	52	GLU	-1	-0.942	-0.964	22.768	-12.129	-12.129	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.875	-0.929	18.903	-15.158	-15.158	0.000	0.000	0.000	0.000
49	A	54	CYS	0	-0.032	-0.019	16.822	-0.599	-0.599	0.000	0.000	0.000	0.000
50	A	55	LEU	0	0.011	0.002	17.101	-0.889	-0.889	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.917	0.954	17.691	14.908	14.908	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.026	-0.008	10.937	-0.783	-0.783	0.000	0.000	0.000	0.000
53	A	58	ALA	0	0.018	0.021	14.134	-1.185	-1.185	0.000	0.000	0.000	0.000
54	A	59	ARG	1	0.831	0.910	15.634	15.158	15.158	0.000	0.000	0.000	0.000
55	A	60	PRO	0	-0.054	-0.041	16.073	0.809	0.809	0.000	0.000	0.000	0.000
56	A	61	GLY	0	-0.003	0.004	18.890	0.389	0.389	0.000	0.000	0.000	0.000
57	A	62	ALA	0	-0.013	0.006	20.819	0.530	0.530	0.000	0.000	0.000	0.000
58	A	63	VAL	0	0.016	0.007	22.533	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	64	LEU	0	0.025	0.017	22.108	-0.312	-0.312	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.854	-0.926	25.276	-10.053	-10.053	0.000	0.000	0.000	0.000
61	A	66	PHE	0	0.040	0.038	27.567	-0.119	-0.119	0.000	0.000	0.000	0.000
62	A	67	ALA	0	0.034	0.013	29.301	0.438	0.438	0.000	0.000	0.000	0.000
63	A	68	GLY	0	0.007	0.013	31.049	0.272	0.272	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.892	0.947	32.914	8.265	8.265	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.864	0.911	32.652	9.309	9.309	0.000	0.000	0.000	0.000
66	A	71	GLY	0	0.055	0.030	37.704	0.248	0.248	0.000	0.000	0.000	0.000
67	A	72	GLY	0	0.018	0.006	38.304	0.223	0.223	0.000	0.000	0.000	0.000
68	A	73	LYS	1	0.893	0.939	39.558	7.476	7.476	0.000	0.000	0.000	0.000
69	A	74	PRO	0	0.053	0.037	41.173	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	75	SER	0	0.032	-0.005	37.562	-0.272	-0.272	0.000	0.000	0.000	0.000
71	A	76	PRO	0	0.002	0.029	34.846	0.256	0.256	0.000	0.000	0.000	0.000
72	A	77	LYS	0	0.060	0.038	36.950	-0.201	-0.201	0.000	0.000	0.000	0.000
73	A	78	GLN	0	0.013	-0.017	31.097	-0.110	-0.110	0.000	0.000	0.000	0.000
74	A	79	ARG	1	0.890	0.921	34.559	7.838	7.838	0.000	0.000	0.000	0.000
75	A	80	ASP	-1	-0.806	-0.888	36.271	-8.276	-8.276	0.000	0.000	0.000	0.000
76	A	81	ILE	0	-0.018	-0.001	30.551	-0.197	-0.197	0.000	0.000	0.000	0.000
77	A	82	SER	0	0.030	-0.007	31.128	-0.410	-0.410	0.000	0.000	0.000	0.000
78	A	83	LEU	0	0.005	0.009	31.851	-0.176	-0.176	0.000	0.000	0.000	0.000
79	A	84	ARG	1	0.848	0.906	30.633	10.047	10.047	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.015	0.003	26.312	-0.301	-0.301	0.000	0.000	0.000	0.000
81	A	86	VAL	0	0.012	0.005	28.890	-0.260	-0.260	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.902	-0.929	31.310	-9.327	-9.327	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.017	-0.013	27.132	-0.095	-0.095	0.000	0.000	0.000	0.000
84	A	89	ALA	0	0.013	0.015	26.763	-0.279	-0.279	0.000	0.000	0.000	0.000
85	A	90	ARG	1	0.906	0.941	27.794	9.262	9.262	0.000	0.000	0.000	0.000
86	A	91	ALA	0	-0.032	0.003	29.918	0.176	0.176	0.000	0.000	0.000	0.000
87	A	92	GLY	0	-0.023	-0.008	26.805	-0.105	-0.105	0.000	0.000	0.000	0.000
88	A	93	ASN	0	-0.089	-0.056	24.148	-0.634	-0.634	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.864	0.927	17.354	17.265	17.265	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.025	0.016	21.047	-0.227	-0.227	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.012	-0.001	17.499	-0.447	-0.447	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.757	0.857	21.321	12.164	12.164	0.000	0.000	0.000	0.000
93	A	98	LEU	0	-0.023	-0.015	18.949	-0.358	-0.358	0.000	0.000	0.000	0.000
94	A	99	LYS	1	0.827	0.885	22.272	12.246	12.246	0.000	0.000	0.000	0.000
95	A	100	GLY	0	0.028	0.012	22.895	-0.583	-0.583	0.000	0.000	0.000	0.000
96	A	101	GLY	0	-0.006	0.002	23.210	0.388	0.388	0.000	0.000	0.000	0.000
97	A	102	ASP	-1	-0.770	-0.901	21.626	-14.278	-14.278	0.000	0.000	0.000	0.000
98	A	103	PRO	0	-0.027	-0.017	21.466	0.587	0.587	0.000	0.000	0.000	0.000
99	A	104	PHE	0	-0.034	-0.033	24.527	0.473	0.473	0.000	0.000	0.000	0.000
100	A	105	VAL	0	-0.025	-0.002	25.448	0.452	0.452	0.000	0.000	0.000	0.000
101	A	106	PHE	0	0.002	-0.004	27.791	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	107	GLY	0	0.055	0.050	27.765	0.230	0.230	0.000	0.000	0.000	0.000
103	A	108	ARG	1	0.837	0.884	28.855	8.823	8.823	0.000	0.000	0.000	0.000
104	A	109	GLY	0	0.056	0.032	27.053	0.113	0.113	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.001	-0.003	28.088	-0.149	-0.149	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.813	-0.903	30.063	-8.899	-8.899	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.776	-0.840	27.611	-11.274	-11.274	0.000	0.000	0.000	0.000
108	A	113	ALA	0	0.031	0.006	26.948	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.023	-0.003	28.550	0.045	0.045	0.000	0.000	0.000	0.000
110	A	115	THR	0	0.014	-0.013	32.092	0.181	0.181	0.000	0.000	0.000	0.000
111	A	116	LEU	0	-0.023	-0.016	26.215	0.072	0.072	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.006	-0.003	29.044	0.057	0.057	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.961	-0.969	31.208	-8.451	-8.451	0.000	0.000	0.000	0.000
114	A	119	HIS	0	-0.070	-0.035	33.046	0.417	0.417	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.027	-0.018	31.843	0.006	0.006	0.000	0.000	0.000	0.000
116	A	121	VAL	0	-0.009	0.008	26.932	-0.193	-0.193	0.000	0.000	0.000	0.000
117	A	122	PRO	0	-0.027	-0.011	24.399	-0.130	-0.130	0.000	0.000	0.000	0.000
118	A	123	PHE	0	0.015	-0.002	23.096	-0.252	-0.252	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.919	0.970	14.637	18.411	18.411	0.000	0.000	0.000	0.000
120	A	125	ILE	0	0.025	0.028	20.461	0.102	0.102	0.000	0.000	0.000	0.000
121	A	126	VAL	0	-0.067	-0.041	14.959	-0.856	-0.856	0.000	0.000	0.000	0.000
122	A	127	PRO	0	0.020	0.006	17.033	0.306	0.306	0.000	0.000	0.000	0.000
123	A	128	GLY	0	-0.001	-0.001	17.170	-1.184	-1.184	0.000	0.000	0.000	0.000
124	A	129	ILE	0	-0.002	0.011	17.187	0.715	0.715	0.000	0.000	0.000	0.000
125	A	130	THR	0	0.074	0.043	20.241	0.454	0.454	0.000	0.000	0.000	0.000
126	A	131	ALA	0	0.044	0.013	24.020	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	132	GLY	0	0.017	0.005	26.293	0.111	0.111	0.000	0.000	0.000	0.000
128	A	133	ILE	0	0.004	-0.003	24.230	0.197	0.197	0.000	0.000	0.000	0.000
129	A	134	GLY	0	0.015	0.003	22.563	0.024	0.024	0.000	0.000	0.000	0.000
130	A	135	GLY	0	0.026	-0.001	23.444	-0.105	-0.105	0.000	0.000	0.000	0.000
131	A	136	LEU	0	0.007	0.002	25.955	0.186	0.186	0.000	0.000	0.000	0.000
132	A	137	ALA	0	0.033	0.023	23.978	0.172	0.172	0.000	0.000	0.000	0.000
133	A	138	TYR	0	-0.022	-0.031	19.169	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	139	ALA	0	-0.002	0.021	25.520	0.199	0.199	0.000	0.000	0.000	0.000
135	A	140	GLY	0	0.047	0.022	28.017	0.377	0.377	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.047	-0.024	29.378	0.306	0.306	0.000	0.000	0.000	0.000
137	A	142	PRO	0	-0.010	0.006	28.535	-0.323	-0.323	0.000	0.000	0.000	0.000
138	A	143	VAL	0	0.017	-0.010	27.905	0.295	0.295	0.000	0.000	0.000	0.000
139	A	144	THR	0	-0.031	-0.019	29.516	0.192	0.192	0.000	0.000	0.000	0.000
140	A	145	HIS	0	0.092	0.041	30.706	-0.512	-0.512	0.000	0.000	0.000	0.000
141	A	146	ARG	1	0.946	0.979	33.221	8.683	8.683	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.937	-0.976	34.819	-7.839	-7.839	0.000	0.000	0.000	0.000
143	A	148	VAL	0	-0.022	0.010	36.594	0.198	0.198	0.000	0.000	0.000	0.000
144	A	149	ASN	0	-0.029	-0.041	33.763	0.118	0.118	0.000	0.000	0.000	0.000
145	A	150	HIS	0	-0.070	-0.034	34.957	-0.063	-0.063	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.014	0.012	34.768	-0.100	-0.100	0.000	0.000	0.000	0.000
147	A	152	VAL	0	0.012	0.008	31.384	0.043	0.043	0.000	0.000	0.000	0.000
148	A	153	THR	0	-0.024	-0.003	34.331	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	154	PHE	0	-0.001	0.000	29.227	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.001	0.004	33.633	0.033	0.033	0.000	0.000	0.000	0.000
151	A	156	THR	0	-0.041	-0.056	34.670	-0.254	-0.254	0.000	0.000	0.000	0.000
152	A	157	GLY	0	0.034	0.024	36.688	0.204	0.204	0.000	0.000	0.000	0.000
153	A	158	HIS	0	-0.052	-0.023	39.010	-0.082	-0.082	0.000	0.000	0.000	0.000
154	A	159	ASP	-1	-0.850	-0.931	39.905	-7.745	-7.745	0.000	0.000	0.000	0.000
155	A	160	SER	0	-0.006	-0.027	42.525	0.129	0.129	0.000	0.000	0.000	0.000
156	A	161	SER	0	-0.050	-0.015	46.324	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	162	GLY	0	0.009	0.007	49.579	0.077	0.077	0.000	0.000	0.000	0.000
158	A	163	LEU	0	-0.003	-0.011	48.487	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	164	VAL	0	0.013	0.020	43.810	0.028	0.028	0.000	0.000	0.000	0.000
160	A	165	PRO	0	-0.002	-0.001	46.302	0.122	0.122	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.784	-0.883	44.460	-7.247	-7.247	0.000	0.000	0.000	0.000
162	A	167	ARG	1	0.884	0.934	43.747	6.927	6.927	0.000	0.000	0.000	0.000
163	A	168	ILE	0	-0.025	0.000	40.801	-0.058	-0.058	0.000	0.000	0.000	0.000
164	A	169	ASN	0	-0.062	-0.031	43.378	0.222	0.222	0.000	0.000	0.000	0.000
165	A	170	TRP	0	0.060	-0.003	41.521	-0.127	-0.127	0.000	0.000	0.000	0.000
166	A	171	GLN	0	0.007	0.003	45.650	0.054	0.054	0.000	0.000	0.000	0.000
167	A	172	GLY	0	-0.036	-0.025	45.125	0.012	0.012	0.000	0.000	0.000	0.000
168	A	173	ILE	0	-0.035	-0.001	40.230	-0.137	-0.137	0.000	0.000	0.000	0.000
169	A	174	ALA	0	0.031	0.023	42.523	-0.106	-0.106	0.000	0.000	0.000	0.000
170	A	175	SER	0	0.045	0.015	45.017	0.007	0.007	0.000	0.000	0.000	0.000
171	A	176	GLY	0	0.015	0.012	42.839	-0.120	-0.120	0.000	0.000	0.000	0.000
172	A	177	SER	0	-0.039	-0.008	38.486	-0.250	-0.250	0.000	0.000	0.000	0.000
173	A	178	PRO	0	0.011	0.017	38.756	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	179	VAL	0	0.001	0.026	34.135	0.054	0.054	0.000	0.000	0.000	0.000
175	A	180	ILE	0	0.005	-0.003	36.746	-0.084	-0.084	0.000	0.000	0.000	0.000
176	A	181	VAL	0	-0.009	0.001	31.194	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	182	MET	0	-0.019	-0.016	34.603	0.105	0.105	0.000	0.000	0.000	0.000
178	A	183	TYR	0	0.050	0.003	27.499	-0.054	-0.054	0.000	0.000	0.000	0.000
179	A	184	MET	0	-0.015	-0.001	34.145	0.198	0.198	0.000	0.000	0.000	0.000
180	A	185	ALA	0	0.024	0.021	36.599	0.217	0.217	0.000	0.000	0.000	0.000
181	A	186	MET	0	0.014	0.014	37.806	0.143	0.143	0.000	0.000	0.000	0.000
182	A	187	LYS	1	0.938	0.957	40.667	7.137	7.137	0.000	0.000	0.000	0.000
183	A	188	HIS	0	0.031	0.022	43.467	0.250	0.250	0.000	0.000	0.000	0.000
184	A	189	ILE	0	0.043	0.034	41.423	0.104	0.104	0.000	0.000	0.000	0.000
185	A	190	GLY	0	0.070	0.047	44.457	0.035	0.035	0.000	0.000	0.000	0.000
186	A	191	ALA	0	-0.015	-0.003	48.098	0.095	0.095	0.000	0.000	0.000	0.000
187	A	192	ILE	0	-0.017	-0.012	42.042	0.043	0.043	0.000	0.000	0.000	0.000
188	A	193	THR	0	-0.023	-0.027	44.369	0.055	0.055	0.000	0.000	0.000	0.000
189	A	194	ALA	0	0.035	0.024	46.592	0.063	0.063	0.000	0.000	0.000	0.000
190	A	195	ASN	0	-0.060	-0.032	47.587	0.090	0.090	0.000	0.000	0.000	0.000
191	A	196	LEU	0	0.024	0.003	42.640	0.040	0.040	0.000	0.000	0.000	0.000
192	A	197	ILE	0	-0.003	0.005	47.199	0.043	0.043	0.000	0.000	0.000	0.000
193	A	198	ALA	0	-0.036	-0.012	50.118	0.095	0.095	0.000	0.000	0.000	0.000
194	A	199	GLY	0	-0.028	-0.006	49.399	0.088	0.088	0.000	0.000	0.000	0.000
195	A	200	GLY	0	-0.016	-0.010	49.887	-0.036	-0.036	0.000	0.000	0.000	0.000
196	A	201	ARG	1	0.693	0.823	41.245	7.312	7.312	0.000	0.000	0.000	0.000
197	A	202	SER	0	0.026	0.014	47.565	0.176	0.176	0.000	0.000	0.000	0.000
198	A	203	PRO	0	0.029	-0.007	48.131	-0.120	-0.120	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.935	-0.963	48.450	-6.306	-6.306	0.000	0.000	0.000	0.000
200	A	205	GLU	-1	-0.824	-0.912	43.014	-7.292	-7.292	0.000	0.000	0.000	0.000
201	A	206	PRO	0	-0.013	-0.002	40.554	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	207	VAL	0	-0.006	-0.009	39.810	-0.110	-0.110	0.000	0.000	0.000	0.000
203	A	208	ALA	0	-0.016	0.003	35.667	0.038	0.038	0.000	0.000	0.000	0.000
204	A	209	PHE	0	0.000	-0.003	36.309	-0.101	-0.101	0.000	0.000	0.000	0.000
205	A	210	VAL	0	0.019	-0.001	29.899	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.010	-0.005	32.269	-0.092	-0.092	0.000	0.000	0.000	0.000
207	A	212	ASN	0	0.010	-0.005	29.523	-0.283	-0.283	0.000	0.000	0.000	0.000
208	A	213	ALA	0	0.006	0.029	27.559	-0.265	-0.265	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.005	-0.005	22.504	-0.334	-0.334	0.000	0.000	0.000	0.000
210	A	215	THR	0	-0.018	-0.020	23.441	-0.457	-0.457	0.000	0.000	0.000	0.000
211	A	216	PRO	0	0.012	-0.002	24.381	0.280	0.280	0.000	0.000	0.000	0.000
212	A	217	GLN	0	-0.017	-0.010	27.193	0.438	0.438	0.000	0.000	0.000	0.000
213	A	218	GLN	0	-0.035	-0.006	27.680	0.060	0.060	0.000	0.000	0.000	0.000
214	A	219	ALA	0	0.018	0.013	30.160	0.178	0.178	0.000	0.000	0.000	0.000
215	A	220	VAL	0	-0.029	-0.025	32.501	-0.070	-0.070	0.000	0.000	0.000	0.000
216	A	221	LEU	0	-0.014	0.005	35.126	0.172	0.172	0.000	0.000	0.000	0.000
217	A	222	GLU	-1	-0.859	-0.918	37.270	-8.475	-8.475	0.000	0.000	0.000	0.000
218	A	223	THR	0	-0.039	-0.069	39.809	0.211	0.211	0.000	0.000	0.000	0.000
219	A	224	THR	0	0.017	0.010	42.842	-0.120	-0.120	0.000	0.000	0.000	0.000
220	A	225	LEU	0	0.007	0.007	43.756	0.036	0.036	0.000	0.000	0.000	0.000
221	A	226	ALA	0	-0.012	-0.008	46.125	0.035	0.035	0.000	0.000	0.000	0.000
222	A	227	ARG	1	0.801	0.874	46.508	6.776	6.776	0.000	0.000	0.000	0.000
223	A	228	ALA	0	0.005	0.014	43.636	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	229	GLU	-1	-0.960	-0.984	44.805	-6.559	-6.559	0.000	0.000	0.000	0.000
225	A	230	ALA	0	0.074	0.034	46.879	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	231	ASP	-1	-0.763	-0.825	44.646	-6.840	-6.840	0.000	0.000	0.000	0.000
227	A	232	VAL	0	-0.016	-0.014	41.276	-0.109	-0.109	0.000	0.000	0.000	0.000
228	A	233	ALA	0	-0.031	-0.009	43.807	-0.076	-0.076	0.000	0.000	0.000	0.000
229	A	234	ALA	0	-0.046	-0.025	46.705	0.008	0.008	0.000	0.000	0.000	0.000
230	A	235	ALA	0	-0.036	-0.020	42.028	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	236	GLY	0	-0.024	0.002	42.351	-0.146	-0.146	0.000	0.000	0.000	0.000
232	A	237	LEU	0	-0.020	-0.014	37.837	-0.176	-0.176	0.000	0.000	0.000	0.000
233	A	238	GLU	-1	-0.931	-0.962	38.280	-7.786	-7.786	0.000	0.000	0.000	0.000
234	A	239	PRO	0	-0.070	-0.032	35.710	-0.245	-0.245	0.000	0.000	0.000	0.000
235	A	240	PRO	0	-0.010	0.007	30.749	0.042	0.042	0.000	0.000	0.000	0.000
236	A	241	ALA	0	0.035	-0.010	32.632	-0.119	-0.119	0.000	0.000	0.000	0.000
237	A	242	ILE	0	-0.092	-0.023	29.857	0.014	0.014	0.000	0.000	0.000	0.000
238	A	243	VAL	0	0.017	0.011	33.204	0.118	0.118	0.000	0.000	0.000	0.000
239	A	244	VAL	0	-0.024	-0.012	33.663	-0.152	-0.152	0.000	0.000	0.000	0.000
240	A	245	VAL	0	0.010	0.009	35.987	0.158	0.158	0.000	0.000	0.000	0.000
241	A	246	GLY	0	0.108	0.045	38.239	-0.139	-0.139	0.000	0.000	0.000	0.000
242	A	247	GLU	-1	-0.807	-0.899	38.805	-7.442	-7.442	0.000	0.000	0.000	0.000
243	A	248	VAL	0	0.003	0.004	33.961	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	249	VAL	0	-0.010	0.003	35.099	-0.210	-0.210	0.000	0.000	0.000	0.000
245	A	250	ARG	1	0.864	0.903	36.564	7.216	7.216	0.000	0.000	0.000	0.000
246	A	251	LEU	0	0.028	0.015	33.150	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	252	ARG	1	0.836	0.924	32.266	9.071	9.071	0.000	0.000	0.000	0.000
248	A	253	ALA	0	-0.022	-0.022	33.961	-0.119	-0.119	0.000	0.000	0.000	0.000
249	A	254	ALA	0	0.003	0.017	34.387	0.028	0.028	0.000	0.000	0.000	0.000
250	A	255	LEU	0	-0.025	-0.017	29.139	-0.270	-0.270	0.000	0.000	0.000	0.000
251	A	256	ASP	-1	-0.821	-0.896	29.038	-10.304	-10.304	0.000	0.000	0.000	0.000
252	A	257	TRP	0	-0.041	-0.046	21.638	-0.043	-0.043	0.000	0.000	0.000	0.000
253	A	258	ILE	0	-0.005	0.008	24.611	-0.198	-0.198	0.000	0.000	0.000	0.000
254	A	259	GLY	0	0.035	0.021	27.344	0.065	0.065	0.000	0.000	0.000	0.000
255	A	260	ALA	0	-0.044	-0.031	29.061	0.254	0.254	0.000	0.000	0.000	0.000
256	A	261	LEU	0	-0.077	-0.022	24.098	-0.195	-0.195	0.000	0.000	0.000	0.000
257	A	262	ASP	-1	-0.917	-0.938	28.234	-10.024	-10.024	0.000	0.000	0.000	0.000
258	A	263	GLY	0	-0.035	-0.033	31.661	0.021	0.021	0.000	0.000	0.000	0.000
259	A	264	ARG	1	0.806	0.902	33.282	9.173	9.173	0.000	0.000	0.000	0.000
260	A	265	LYS	1	0.940	0.959	33.870	7.638	7.638	0.000	0.000	0.000	0.000
261	A	266	LEU	0	-0.026	0.000	30.597	0.107	0.107	0.000	0.000	0.000	0.000
262	A	267	ALA	0	-0.050	-0.030	35.111	0.140	0.140	0.000	0.000	0.000	0.000
263	A	268	ALA	0	-0.017	-0.019	36.257	-0.226	-0.226	0.000	0.000	0.000	0.000
264	A	269	ASP	-1	-0.922	-0.974	36.249	-8.327	-8.327	0.000	0.000	0.000	0.000
265	A	270	PRO	-1	-1.000	-0.977	38.209	-7.216	-7.216	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:PHE)