FMO DATABASE

FMODB ID: RM8L8

Calculation Name: 3ID5-B-Xray547

Preferred Name:

Target Type:

Ligand Name: s-adenosylmethionine

Ligand 3-letter code: SAM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3ID5

Chain ID: B

ChEMBL ID:

UniProt ID: P58032

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	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2893731.227809
FMO2-HF: Nuclear repulsion	2804129.106579
FMO2-HF: Total energy	-89602.12123
FMO2-MP2: Total energy	-89867.689643

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:5:ILE)

Summations of interaction energy for fragment #1(A:5:ILE)

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.
-86.059	-76.516	9.44	-8.169	-10.813	-0.079

Interaction energy analysis for fragmet #1(A:5:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.780 / q_NPA : 0.888

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	7	VAL	0	-0.003	0.008	3.812	4.053	5.538	-0.023	-0.527	-0.934	0.000
14	A	18	CYS	0	-0.090	-0.037	4.577	-1.346	-1.257	-0.001	-0.008	-0.080	0.000
15	A	19	GLU	-1	-0.805	-0.866	3.009	-71.322	-68.451	0.041	-1.660	-1.252	-0.016
16	A	20	PHE	0	-0.010	-0.025	2.112	-30.210	-27.888	8.064	-5.439	-4.947	-0.049
17	A	21	ASN	0	-0.002	-0.012	2.598	-8.619	-7.163	1.290	-0.267	-2.479	-0.013
18	A	22	ASP	-1	-0.854	-0.910	4.016	-32.353	-32.121	0.003	-0.069	-0.167	0.000
40	A	44	ILE	0	-0.001	-0.009	4.059	-2.382	-2.074	0.001	-0.032	-0.277	0.000
42	A	46	TYR	0	-0.021	-0.015	2.875	-8.089	-7.330	0.066	-0.167	-0.658	-0.001
43	A	47	GLU	-1	-0.856	-0.932	5.306	-26.554	-26.533	-0.001	0.000	-0.019	0.000
4	A	8	LYS	1	0.943	0.977	6.170	29.396	29.396	0.000	0.000	0.000	0.000
5	A	9	GLN	0	-0.042	-0.029	9.931	0.498	0.498	0.000	0.000	0.000	0.000
6	A	10	THR	0	0.012	0.000	13.130	0.460	0.460	0.000	0.000	0.000	0.000
7	A	11	ASN	0	0.023	-0.001	15.221	0.174	0.174	0.000	0.000	0.000	0.000
8	A	12	MET	0	-0.031	0.002	17.982	1.019	1.019	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.818	-0.928	17.594	-14.022	-14.022	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.065	-0.057	16.245	0.402	0.402	0.000	0.000	0.000	0.000
11	A	15	ILE	0	-0.022	0.005	14.684	-0.606	-0.606	0.000	0.000	0.000	0.000
12	A	16	TYR	0	0.020	0.005	9.961	0.264	0.264	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.908	-0.955	9.296	-23.888	-23.888	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.014	0.013	6.056	4.347	4.347	0.000	0.000	0.000	0.000
20	A	24	SER	0	-0.098	-0.056	7.379	3.364	3.364	0.000	0.000	0.000	0.000
21	A	25	PHE	0	0.089	0.031	6.810	-5.291	-5.291	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.823	0.909	8.316	30.017	30.017	0.000	0.000	0.000	0.000
23	A	27	LEU	0	0.066	0.049	9.321	-1.755	-1.755	0.000	0.000	0.000	0.000
24	A	28	CYS	0	-0.044	-0.019	7.520	-0.144	-0.144	0.000	0.000	0.000	0.000
25	A	29	THR	0	0.002	0.013	10.510	1.049	1.049	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.970	0.987	11.709	17.851	17.851	0.000	0.000	0.000	0.000
27	A	31	ASN	0	-0.051	-0.034	12.330	1.749	1.749	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.024	-0.002	14.124	0.237	0.237	0.000	0.000	0.000	0.000
29	A	33	VAL	0	-0.053	-0.029	17.165	0.715	0.715	0.000	0.000	0.000	0.000
30	A	34	PRO	0	0.036	0.025	15.030	-0.358	-0.358	0.000	0.000	0.000	0.000
31	A	35	ASN	0	-0.030	-0.016	14.904	0.626	0.626	0.000	0.000	0.000	0.000
32	A	36	PHE	0	0.051	0.020	16.422	0.504	0.504	0.000	0.000	0.000	0.000
33	A	37	ASN	0	-0.011	-0.004	14.944	-1.731	-1.731	0.000	0.000	0.000	0.000
34	A	38	VAL	0	-0.010	-0.013	15.902	0.452	0.452	0.000	0.000	0.000	0.000
35	A	39	TYR	0	0.001	0.010	15.422	-0.819	-0.819	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.038	0.004	15.612	0.830	0.830	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.893	-0.930	12.584	-17.144	-17.144	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.896	0.944	6.364	30.315	30.315	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.011	0.009	9.183	-1.106	-1.106	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.943	0.966	4.864	24.439	24.439	0.000	0.000	0.000	0.000
44	A	48	GLY	0	-0.012	0.005	8.604	2.311	2.311	0.000	0.000	0.000	0.000
45	A	49	VAL	0	-0.047	-0.016	9.650	1.529	1.529	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.858	-0.945	8.429	-22.378	-22.378	0.000	0.000	0.000	0.000
47	A	51	TYR	0	-0.020	-0.017	7.105	1.214	1.214	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.774	0.877	9.143	17.171	17.171	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.838	-0.908	8.492	-26.556	-26.556	0.000	0.000	0.000	0.000
50	A	54	TRP	0	-0.005	-0.018	10.012	1.929	1.929	0.000	0.000	0.000	0.000
51	A	55	ASN	0	0.006	-0.012	13.258	-0.708	-0.708	0.000	0.000	0.000	0.000
52	A	56	ALA	0	0.056	0.016	14.626	0.957	0.957	0.000	0.000	0.000	0.000
53	A	57	PHE	0	0.022	0.018	16.233	0.561	0.561	0.000	0.000	0.000	0.000
54	A	58	ARG	1	0.911	0.962	17.642	15.394	15.394	0.000	0.000	0.000	0.000
55	A	59	SER	0	-0.036	-0.014	19.177	0.530	0.530	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.889	0.954	20.939	10.331	10.331	0.000	0.000	0.000	0.000
57	A	61	LEU	0	0.010	0.012	20.915	-0.147	-0.147	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.011	0.005	16.981	-0.171	-0.171	0.000	0.000	0.000	0.000
59	A	63	GLY	0	0.053	0.018	18.876	-0.547	-0.547	0.000	0.000	0.000	0.000
60	A	64	ALA	0	0.014	0.002	20.940	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	65	ILE	0	-0.045	-0.022	17.448	0.068	0.068	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.024	-0.015	14.691	-0.210	-0.210	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.823	0.930	18.735	13.543	13.543	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.000	0.014	21.545	0.527	0.527	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.021	-0.011	22.879	0.615	0.615	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.917	0.953	23.217	10.915	10.915	0.000	0.000	0.000	0.000
67	A	71	THR	0	-0.007	-0.005	24.889	-0.194	-0.194	0.000	0.000	0.000	0.000
68	A	72	ASN	0	0.048	0.022	21.181	0.768	0.768	0.000	0.000	0.000	0.000
69	A	73	PRO	0	0.005	0.013	24.694	-0.137	-0.137	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.039	-0.022	23.162	0.077	0.077	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.899	0.964	22.218	11.501	11.501	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.898	0.949	20.175	14.140	14.140	0.000	0.000	0.000	0.000
73	A	77	GLY	0	-0.040	-0.026	23.307	0.355	0.355	0.000	0.000	0.000	0.000
74	A	78	THR	0	-0.027	-0.022	25.761	0.426	0.426	0.000	0.000	0.000	0.000
75	A	79	LYS	1	0.848	0.912	27.784	8.829	8.829	0.000	0.000	0.000	0.000
76	A	80	VAL	0	0.005	0.000	26.546	0.055	0.055	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.018	0.015	29.815	0.083	0.083	0.000	0.000	0.000	0.000
78	A	82	TYR	0	-0.005	0.009	24.874	-0.195	-0.195	0.000	0.000	0.000	0.000
79	A	83	LEU	0	0.015	0.006	30.212	0.104	0.104	0.000	0.000	0.000	0.000
80	A	84	GLY	0	0.030	0.021	31.286	-0.058	-0.058	0.000	0.000	0.000	0.000
81	A	85	ALA	0	-0.043	-0.037	28.111	-0.376	-0.376	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.050	0.017	26.861	-0.418	-0.418	0.000	0.000	0.000	0.000
83	A	87	SER	0	0.013	0.001	24.723	0.058	0.058	0.000	0.000	0.000	0.000
84	A	88	GLY	0	0.029	0.000	24.338	-0.351	-0.351	0.000	0.000	0.000	0.000
85	A	89	THR	0	-0.004	0.002	18.903	-0.520	-0.520	0.000	0.000	0.000	0.000
86	A	90	THR	0	0.007	0.002	19.712	-0.725	-0.725	0.000	0.000	0.000	0.000
87	A	91	ILE	0	0.052	0.032	20.696	-0.468	-0.468	0.000	0.000	0.000	0.000
88	A	92	SER	0	-0.005	-0.007	18.653	-0.376	-0.376	0.000	0.000	0.000	0.000
89	A	93	HIS	1	0.804	0.893	13.680	17.497	17.497	0.000	0.000	0.000	0.000
90	A	94	VAL	0	0.039	0.018	17.921	-0.253	-0.253	0.000	0.000	0.000	0.000
91	A	95	SER	0	-0.015	-0.017	21.006	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.714	-0.840	15.702	-16.687	-16.687	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.059	-0.018	17.434	-0.270	-0.270	0.000	0.000	0.000	0.000
94	A	98	ILE	0	-0.007	0.020	19.144	0.156	0.156	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.787	-0.864	19.227	-13.864	-13.864	0.000	0.000	0.000	0.000
96	A	100	LEU	0	0.030	0.005	22.085	0.433	0.433	0.000	0.000	0.000	0.000
97	A	101	ASN	0	0.007	0.003	25.073	0.597	0.597	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.025	0.035	26.240	0.410	0.410	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.824	0.901	27.625	10.048	10.048	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.020	0.012	26.174	0.031	0.031	0.000	0.000	0.000	0.000
101	A	105	TYR	0	-0.008	-0.007	28.273	0.024	0.024	0.000	0.000	0.000	0.000
102	A	106	GLY	0	0.009	0.006	29.695	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	107	VAL	0	0.012	0.003	30.540	0.149	0.149	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.835	-0.913	31.444	-9.443	-9.443	0.000	0.000	0.000	0.000
105	A	109	PHE	0	0.033	0.026	33.554	0.203	0.203	0.000	0.000	0.000	0.000
106	A	110	SER	0	0.015	-0.002	34.252	0.181	0.181	0.000	0.000	0.000	0.000
107	A	111	PRO	0	0.059	0.013	34.517	-0.260	-0.260	0.000	0.000	0.000	0.000
108	A	112	ARG	1	0.897	0.944	31.749	8.819	8.819	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.014	0.015	29.132	-0.171	-0.171	0.000	0.000	0.000	0.000
110	A	114	VAL	0	0.081	0.033	30.024	-0.308	-0.308	0.000	0.000	0.000	0.000
111	A	115	ARG	1	0.907	0.949	31.237	8.565	8.565	0.000	0.000	0.000	0.000
112	A	116	GLU	-1	-0.908	-0.948	25.673	-11.054	-11.054	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.019	-0.002	26.766	-0.333	-0.333	0.000	0.000	0.000	0.000
114	A	118	LEU	0	0.005	-0.005	27.536	-0.163	-0.163	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.018	0.002	25.908	-0.059	-0.059	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.057	-0.023	21.951	-0.345	-0.345	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.018	-0.005	24.007	-0.279	-0.279	0.000	0.000	0.000	0.000
118	A	122	GLN	0	-0.015	-0.001	26.726	-0.171	-0.171	0.000	0.000	0.000	0.000
119	A	123	ARG	1	0.871	0.939	22.117	12.134	12.134	0.000	0.000	0.000	0.000
120	A	124	ARG	1	0.818	0.895	17.086	14.308	14.308	0.000	0.000	0.000	0.000
121	A	125	PRO	0	0.032	0.009	24.218	0.215	0.215	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.037	0.002	22.687	0.245	0.245	0.000	0.000	0.000	0.000
123	A	127	ILE	0	-0.007	0.004	23.062	0.010	0.010	0.000	0.000	0.000	0.000
124	A	128	PHE	0	0.006	0.003	27.429	0.188	0.188	0.000	0.000	0.000	0.000
125	A	129	PRO	0	-0.030	-0.002	30.065	0.056	0.056	0.000	0.000	0.000	0.000
126	A	130	LEU	0	0.007	-0.008	31.762	0.287	0.287	0.000	0.000	0.000	0.000
127	A	131	LEU	0	0.001	0.000	34.783	-0.154	-0.154	0.000	0.000	0.000	0.000
128	A	132	ALA	0	-0.004	-0.007	37.051	0.230	0.230	0.000	0.000	0.000	0.000
129	A	133	ASP	-1	-0.839	-0.924	38.058	-7.521	-7.521	0.000	0.000	0.000	0.000
130	A	134	ALA	0	0.038	0.016	37.173	0.084	0.084	0.000	0.000	0.000	0.000
131	A	135	ARG	1	0.834	0.908	39.242	7.275	7.275	0.000	0.000	0.000	0.000
132	A	136	PHE	0	-0.043	-0.008	42.426	0.196	0.196	0.000	0.000	0.000	0.000
133	A	137	PRO	0	0.055	0.050	41.106	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	138	GLN	0	0.017	-0.021	42.263	-0.148	-0.148	0.000	0.000	0.000	0.000
135	A	139	SER	0	-0.074	-0.043	42.466	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	140	TYR	0	0.036	-0.003	38.225	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.933	0.976	40.407	6.624	6.624	0.000	0.000	0.000	0.000
138	A	142	SER	0	-0.035	-0.019	42.739	0.035	0.035	0.000	0.000	0.000	0.000
139	A	143	VAL	0	-0.041	-0.014	37.305	0.018	0.018	0.000	0.000	0.000	0.000
140	A	144	VAL	0	-0.028	-0.003	35.965	-0.195	-0.195	0.000	0.000	0.000	0.000
141	A	145	GLU	-1	-0.821	-0.886	34.489	-8.577	-8.577	0.000	0.000	0.000	0.000
142	A	146	ASN	0	-0.006	-0.014	36.551	-0.088	-0.088	0.000	0.000	0.000	0.000
143	A	147	VAL	0	-0.047	-0.014	32.699	-0.135	-0.135	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.770	-0.882	31.003	-9.167	-9.167	0.000	0.000	0.000	0.000
145	A	149	VAL	0	-0.009	-0.009	28.352	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	150	LEU	0	0.002	0.001	31.217	0.004	0.004	0.000	0.000	0.000	0.000
147	A	151	TYR	0	-0.060	-0.044	25.861	-0.310	-0.310	0.000	0.000	0.000	0.000
148	A	152	VAL	0	-0.009	-0.012	30.213	0.184	0.184	0.000	0.000	0.000	0.000
149	A	153	ASP	-1	-0.751	-0.868	27.573	-10.783	-10.783	0.000	0.000	0.000	0.000
150	A	154	ILE	0	0.018	0.012	31.034	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	155	ALA	0	0.017	0.008	33.635	0.068	0.068	0.000	0.000	0.000	0.000
152	A	156	GLN	0	-0.022	-0.012	35.233	0.415	0.415	0.000	0.000	0.000	0.000
153	A	157	PRO	0	0.015	0.002	38.591	-0.129	-0.129	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.782	-0.886	41.325	-7.289	-7.289	0.000	0.000	0.000	0.000
155	A	159	GLN	0	-0.053	-0.028	34.269	0.115	0.115	0.000	0.000	0.000	0.000
156	A	160	THR	0	0.050	0.022	38.476	-0.144	-0.144	0.000	0.000	0.000	0.000
157	A	161	ASP	-1	-0.839	-0.929	39.750	-7.149	-7.149	0.000	0.000	0.000	0.000
158	A	162	ILE	0	-0.042	-0.006	38.564	0.045	0.045	0.000	0.000	0.000	0.000
159	A	163	ALA	0	0.001	0.005	36.680	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	164	ILE	0	0.024	0.012	38.323	0.017	0.017	0.000	0.000	0.000	0.000
161	A	165	TYR	0	-0.046	-0.022	41.198	0.146	0.146	0.000	0.000	0.000	0.000
162	A	166	ASN	0	-0.020	-0.028	38.091	0.001	0.001	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.010	0.008	38.393	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.915	0.967	39.462	6.839	6.839	0.000	0.000	0.000	0.000
165	A	169	PHE	0	-0.054	-0.017	41.887	0.218	0.218	0.000	0.000	0.000	0.000
166	A	170	PHE	0	-0.014	-0.017	37.852	0.066	0.066	0.000	0.000	0.000	0.000
167	A	171	LEU	0	-0.062	-0.004	34.855	-0.163	-0.163	0.000	0.000	0.000	0.000
168	A	172	LYS	1	0.789	0.886	34.922	8.877	8.877	0.000	0.000	0.000	0.000
169	A	173	VAL	0	0.048	0.016	38.428	-0.099	-0.099	0.000	0.000	0.000	0.000
170	A	174	ASN	0	0.004	0.008	37.965	-0.257	-0.257	0.000	0.000	0.000	0.000
171	A	175	GLY	0	0.032	0.047	34.780	-0.239	-0.239	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.877	-0.951	31.417	-9.517	-9.517	0.000	0.000	0.000	0.000
173	A	177	MET	0	-0.038	-0.016	32.604	0.018	0.018	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.023	-0.011	26.416	-0.204	-0.204	0.000	0.000	0.000	0.000
175	A	179	LEU	0	0.024	0.018	30.567	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	180	VAL	0	-0.003	-0.002	28.854	-0.222	-0.222	0.000	0.000	0.000	0.000
177	A	181	ILE	0	-0.022	-0.017	31.608	0.300	0.300	0.000	0.000	0.000	0.000
178	A	182	LYS	1	0.828	0.926	30.539	9.815	9.815	0.000	0.000	0.000	0.000
179	A	183	ALA	0	-0.011	-0.012	33.843	0.065	0.065	0.000	0.000	0.000	0.000
180	A	184	ARG	1	0.823	0.891	36.460	7.839	7.839	0.000	0.000	0.000	0.000
181	A	185	SER	0	0.059	-0.017	31.819	0.054	0.054	0.000	0.000	0.000	0.000
182	A	186	ILE	0	0.020	0.030	33.687	-0.113	-0.113	0.000	0.000	0.000	0.000
183	A	187	ASP	-1	-0.793	-0.882	34.784	-8.594	-8.594	0.000	0.000	0.000	0.000
184	A	188	VAL	0	-0.110	-0.031	34.562	0.075	0.075	0.000	0.000	0.000	0.000
185	A	189	THR	0	-0.005	0.005	30.456	-0.183	-0.183	0.000	0.000	0.000	0.000
186	A	190	LYS	1	0.786	0.855	33.541	8.840	8.840	0.000	0.000	0.000	0.000
187	A	191	ASP	-1	-0.846	-0.919	35.891	-8.928	-8.928	0.000	0.000	0.000	0.000
188	A	192	PRO	0	-0.103	-0.042	37.581	0.090	0.090	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.873	0.928	36.137	8.212	8.212	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.789	-0.882	36.192	-8.642	-8.642	0.000	0.000	0.000	0.000
191	A	195	ILE	0	0.014	0.000	38.252	0.103	0.103	0.000	0.000	0.000	0.000
192	A	196	TYR	0	0.010	0.008	38.448	0.147	0.147	0.000	0.000	0.000	0.000
193	A	197	LYS	1	0.899	0.944	34.028	9.142	9.142	0.000	0.000	0.000	0.000
194	A	198	THR	0	-0.017	-0.014	39.227	0.115	0.115	0.000	0.000	0.000	0.000
195	A	199	GLU	-1	-0.895	-0.917	42.499	-7.114	-7.114	0.000	0.000	0.000	0.000
196	A	200	VAL	0	0.007	-0.006	37.865	0.095	0.095	0.000	0.000	0.000	0.000
197	A	201	GLU	-1	-0.838	-0.922	39.397	-7.887	-7.887	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.939	0.963	40.687	6.956	6.956	0.000	0.000	0.000	0.000
199	A	203	LEU	0	-0.047	-0.004	42.879	0.117	0.117	0.000	0.000	0.000	0.000
200	A	204	GLU	-1	-0.801	-0.888	37.405	-8.373	-8.373	0.000	0.000	0.000	0.000
201	A	205	ASN	0	-0.069	-0.040	41.145	0.137	0.137	0.000	0.000	0.000	0.000
202	A	206	SER	0	0.001	0.013	43.842	0.166	0.166	0.000	0.000	0.000	0.000
203	A	207	ASN	0	-0.125	-0.094	43.504	0.216	0.216	0.000	0.000	0.000	0.000
204	A	208	PHE	0	0.028	0.013	36.983	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	209	GLU	-1	-0.955	-0.968	38.842	-7.811	-7.811	0.000	0.000	0.000	0.000
206	A	210	THR	0	0.034	0.008	35.953	-0.183	-0.183	0.000	0.000	0.000	0.000
207	A	211	ILE	0	-0.018	0.002	31.884	0.013	0.013	0.000	0.000	0.000	0.000
208	A	212	GLN	0	-0.033	-0.031	27.040	-0.366	-0.366	0.000	0.000	0.000	0.000
209	A	213	ILE	0	0.018	0.019	31.928	0.063	0.063	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.033	-0.009	25.693	-0.091	-0.091	0.000	0.000	0.000	0.000
211	A	215	ASN	0	0.062	0.037	28.985	-0.058	-0.058	0.000	0.000	0.000	0.000
212	A	216	LEU	0	0.008	0.004	24.460	-0.427	-0.427	0.000	0.000	0.000	0.000
213	A	217	ASP	-1	-0.843	-0.882	24.385	-11.458	-11.458	0.000	0.000	0.000	0.000
214	A	218	PRO	0	-0.058	-0.045	21.714	-0.245	-0.245	0.000	0.000	0.000	0.000
215	A	219	TYR	0	-0.052	-0.047	17.699	-0.177	-0.177	0.000	0.000	0.000	0.000
216	A	220	ASP	-1	-0.797	-0.933	22.021	-11.371	-11.371	0.000	0.000	0.000	0.000
217	A	221	LYS	0	-0.046	-0.013	25.287	0.155	0.155	0.000	0.000	0.000	0.000
218	A	222	ASP	-1	-0.825	-0.913	28.040	-9.297	-9.297	0.000	0.000	0.000	0.000
219	A	223	HIS	-1	-0.848	-0.942	28.258	-9.696	-9.696	0.000	0.000	0.000	0.000
220	A	224	ALA	0	0.003	0.003	29.131	-0.272	-0.272	0.000	0.000	0.000	0.000
221	A	225	ILE	0	-0.037	-0.019	25.643	0.078	0.078	0.000	0.000	0.000	0.000
222	A	226	VAL	0	-0.002	0.007	29.673	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	227	LEU	0	-0.043	-0.011	28.617	-0.107	-0.107	0.000	0.000	0.000	0.000
224	A	228	SER	0	0.007	-0.041	31.515	0.080	0.080	0.000	0.000	0.000	0.000
225	A	229	LYS	1	0.885	0.938	34.665	8.625	8.625	0.000	0.000	0.000	0.000
226	A	230	TYR	0	-0.052	-0.031	36.402	0.271	0.271	0.000	0.000	0.000	0.000
227	A	231	LYS	0	-0.007	0.009	38.991	-0.403	-0.403	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ILE)