FMO DATABASE

FMODB ID: ZLYKN

Calculation Name: 3A27-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-adenosylmethionine

Ligand 3-letter code: SAM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3A27

Chain ID: A

ChEMBL ID:

UniProt ID: Q58952

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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3083733.432093
FMO2-HF: Nuclear repulsion	2990062.102528
FMO2-HF: Total energy	-93671.329565
FMO2-MP2: Total energy	-93946.760027

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:LYS)

Summations of interaction energy for fragment #1(A:4:LYS)

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.
158.875	160.735	-0.01	-0.896	-0.954	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.808 / q_NPA : 1.890

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	GLN	0	0.006	-0.006	3.764	-1.550	0.310	-0.010	-0.896	-0.954	-0.003
4	A	7	LYS	1	0.854	0.930	6.181	48.672	48.672	0.000	0.000	0.000	0.000
5	A	8	ILE	0	-0.024	0.010	9.071	0.638	0.638	0.000	0.000	0.000	0.000
6	A	9	GLY	0	0.063	0.032	12.041	1.955	1.955	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.927	-0.977	14.115	-36.088	-36.088	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.055	0.024	12.872	0.565	0.565	0.000	0.000	0.000	0.000
9	A	12	VAL	0	-0.067	-0.037	7.903	-3.238	-3.238	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.004	0.007	8.367	3.640	3.640	0.000	0.000	0.000	0.000
11	A	14	VAL	-1	-0.830	-0.925	5.754	-78.934	-78.934	0.000	0.000	0.000	0.000
12	A	32	CYS	0	-0.027	-0.016	13.926	-2.326	-2.326	0.000	0.000	0.000	0.000
13	A	33	LYS	1	0.889	0.932	10.456	47.997	47.997	0.000	0.000	0.000	0.000
14	A	34	ALA	0	0.041	0.042	15.324	1.398	1.398	0.000	0.000	0.000	0.000
15	A	35	ILE	0	0.002	0.004	15.800	1.007	1.007	0.000	0.000	0.000	0.000
16	A	36	LEU	0	-0.047	-0.029	10.061	-3.065	-3.065	0.000	0.000	0.000	0.000
17	A	37	LEU	0	0.023	0.011	12.076	3.197	3.197	0.000	0.000	0.000	0.000
18	A	38	TYR	0	0.044	0.009	9.916	-2.745	-2.745	0.000	0.000	0.000	0.000
19	A	39	THR	0	-0.021	-0.015	9.042	4.665	4.665	0.000	0.000	0.000	0.000
20	A	40	THR	0	-0.010	-0.011	11.038	-1.071	-1.071	0.000	0.000	0.000	0.000
21	A	41	GLN	0	0.027	0.021	12.239	-2.487	-2.487	0.000	0.000	0.000	0.000
22	A	42	ILE	0	0.018	0.009	10.191	0.159	0.159	0.000	0.000	0.000	0.000
23	A	43	THR	0	-0.055	-0.032	9.461	-3.700	-3.700	0.000	0.000	0.000	0.000
24	A	44	GLY	0	0.012	0.013	7.970	-4.172	-4.172	0.000	0.000	0.000	0.000
25	A	45	GLU	0	-0.089	-0.076	8.584	-0.660	-0.660	0.000	0.000	0.000	0.000
26	A	46	PHE	0	0.005	0.003	11.332	2.509	2.509	0.000	0.000	0.000	0.000
27	A	47	ARG	1	0.905	0.946	13.317	29.844	29.844	0.000	0.000	0.000	0.000
28	A	48	THR	0	0.085	0.021	17.073	-0.242	-0.242	0.000	0.000	0.000	0.000
29	A	49	PRO	0	-0.064	-0.029	19.210	-0.074	-0.074	0.000	0.000	0.000	0.000
30	A	50	HIS	0	0.051	0.026	15.529	-0.694	-0.694	0.000	0.000	0.000	0.000
31	A	51	VAL	0	0.016	0.027	15.443	-2.595	-2.595	0.000	0.000	0.000	0.000
32	A	52	LYS	1	0.908	0.983	13.336	39.500	39.500	0.000	0.000	0.000	0.000
33	A	53	ILE	0	0.016	-0.001	14.934	-2.588	-2.588	0.000	0.000	0.000	0.000
34	A	54	LEU	0	-0.038	-0.017	11.410	0.243	0.243	0.000	0.000	0.000	0.000
35	A	55	TYR	0	0.015	0.009	15.645	1.209	1.209	0.000	0.000	0.000	0.000
36	A	56	GLY	0	0.029	0.018	17.785	-0.799	-0.799	0.000	0.000	0.000	0.000
37	A	57	LYS	1	0.872	0.903	20.742	23.697	23.697	0.000	0.000	0.000	0.000
38	A	58	GLU	-1	-0.875	-0.908	21.052	-24.261	-24.261	0.000	0.000	0.000	0.000
39	A	59	THR	0	0.010	-0.030	17.934	-1.018	-1.018	0.000	0.000	0.000	0.000
40	A	60	GLU	-1	-0.820	-0.884	18.500	-26.243	-26.243	0.000	0.000	0.000	0.000
41	A	61	THR	0	-0.030	-0.010	17.046	-0.817	-0.817	0.000	0.000	0.000	0.000
42	A	62	ILE	0	0.060	0.018	19.454	0.300	0.300	0.000	0.000	0.000	0.000
43	A	63	HIS	0	0.021	0.016	12.229	-0.385	-0.385	0.000	0.000	0.000	0.000
44	A	64	LYS	1	0.934	0.970	14.195	40.934	40.934	0.000	0.000	0.000	0.000
45	A	65	GLU	-1	-0.798	-0.883	12.517	-45.475	-45.475	0.000	0.000	0.000	0.000
46	A	66	TYR	0	0.071	0.020	12.772	0.923	0.923	0.000	0.000	0.000	0.000
47	A	67	GLY	0	0.044	0.044	17.243	1.625	1.625	0.000	0.000	0.000	0.000
48	A	68	CYS	0	-0.049	0.010	19.268	2.033	2.033	0.000	0.000	0.000	0.000
49	A	69	LEU	0	-0.024	-0.019	19.247	-1.782	-1.782	0.000	0.000	0.000	0.000
50	A	70	PHE	0	0.015	-0.008	17.833	0.664	0.664	0.000	0.000	0.000	0.000
51	A	71	LYS	1	0.828	0.925	19.132	22.318	22.318	0.000	0.000	0.000	0.000
52	A	72	LEU	0	-0.019	-0.022	15.905	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	73	ASP	-1	-0.739	-0.844	19.669	-30.287	-30.287	0.000	0.000	0.000	0.000
54	A	74	VAL	0	-0.013	-0.020	14.430	-0.450	-0.450	0.000	0.000	0.000	0.000
55	A	75	ALA	0	0.003	0.010	15.876	-1.672	-1.672	0.000	0.000	0.000	0.000
56	A	76	LYS	0	-0.044	-0.023	17.873	0.309	0.309	0.000	0.000	0.000	0.000
57	A	77	ILE	0	-0.043	-0.017	18.120	1.218	1.218	0.000	0.000	0.000	0.000
58	A	78	MET	0	0.019	0.043	14.513	-2.166	-2.166	0.000	0.000	0.000	0.000
59	A	79	TRP	0	0.054	0.032	10.988	2.481	2.481	0.000	0.000	0.000	0.000
60	A	80	SER	0	-0.005	0.010	11.430	-4.123	-4.123	0.000	0.000	0.000	0.000
61	A	81	GLN	0	0.059	0.027	5.183	1.623	1.623	0.000	0.000	0.000	0.000
62	A	82	GLY	0	0.013	-0.006	8.604	0.870	0.870	0.000	0.000	0.000	0.000
63	A	83	ASN	0	0.034	0.012	9.882	2.767	2.767	0.000	0.000	0.000	0.000
64	A	84	ILE	0	0.015	0.018	8.185	2.110	2.110	0.000	0.000	0.000	0.000
65	A	85	GLU	-1	-0.802	-0.885	12.064	-38.439	-38.439	0.000	0.000	0.000	0.000
66	A	86	GLU	-1	-0.735	-0.842	13.801	-26.784	-26.784	0.000	0.000	0.000	0.000
67	A	87	ARG	1	0.749	0.851	11.927	42.721	42.721	0.000	0.000	0.000	0.000
68	A	88	LYS	1	0.804	0.885	12.354	41.287	41.287	0.000	0.000	0.000	0.000
69	A	89	ARG	1	0.736	0.817	17.360	27.623	27.623	0.000	0.000	0.000	0.000
70	A	90	MET	0	-0.026	-0.019	19.820	1.574	1.574	0.000	0.000	0.000	0.000
71	A	91	ALA	0	0.004	0.005	20.511	1.060	1.060	0.000	0.000	0.000	0.000
72	A	92	PHE	0	-0.009	0.002	21.920	0.852	0.852	0.000	0.000	0.000	0.000
73	A	93	ILE	0	-0.032	0.004	24.165	0.516	0.516	0.000	0.000	0.000	0.000
74	A	94	SER	0	-0.034	-0.051	25.973	0.686	0.686	0.000	0.000	0.000	0.000
75	A	95	ASN	0	0.024	0.005	29.266	0.335	0.335	0.000	0.000	0.000	0.000
76	A	96	GLU	-1	-0.838	-0.924	32.080	-17.410	-17.410	0.000	0.000	0.000	0.000
77	A	97	ASN	0	-0.041	-0.025	34.836	0.649	0.649	0.000	0.000	0.000	0.000
78	A	98	GLU	-1	-0.799	-0.823	31.826	-18.555	-18.555	0.000	0.000	0.000	0.000
79	A	99	VAL	0	-0.043	-0.015	35.157	0.022	0.022	0.000	0.000	0.000	0.000
80	A	100	VAL	0	-0.002	-0.005	28.940	-0.075	-0.075	0.000	0.000	0.000	0.000
81	A	101	VAL	0	0.041	0.023	31.223	0.136	0.136	0.000	0.000	0.000	0.000
82	A	102	ASP	-1	-0.817	-0.898	24.824	-24.943	-24.943	0.000	0.000	0.000	0.000
83	A	103	MET	0	0.001	0.003	27.877	0.207	0.207	0.000	0.000	0.000	0.000
84	A	104	PHE	0	-0.029	-0.012	24.673	0.339	0.339	0.000	0.000	0.000	0.000
85	A	105	ALA	0	0.068	0.050	23.773	-1.213	-1.213	0.000	0.000	0.000	0.000
86	A	106	GLY	0	-0.006	-0.005	22.298	-1.332	-1.332	0.000	0.000	0.000	0.000
87	A	107	ILE	0	-0.052	-0.023	18.453	0.730	0.730	0.000	0.000	0.000	0.000
88	A	108	GLY	0	0.047	0.015	22.722	0.228	0.228	0.000	0.000	0.000	0.000
89	A	109	TYR	0	-0.087	-0.056	16.669	0.210	0.210	0.000	0.000	0.000	0.000
90	A	110	PHE	0	0.007	-0.006	17.768	-1.109	-1.109	0.000	0.000	0.000	0.000
91	A	111	THR	0	0.021	-0.017	21.667	0.649	0.649	0.000	0.000	0.000	0.000
92	A	112	ILE	0	-0.034	0.004	22.332	0.708	0.708	0.000	0.000	0.000	0.000
93	A	113	PRO	0	0.005	-0.015	19.527	0.602	0.602	0.000	0.000	0.000	0.000
94	A	114	LEU	0	-0.009	0.023	22.485	0.639	0.639	0.000	0.000	0.000	0.000
95	A	115	ALA	0	0.024	0.003	25.268	0.766	0.766	0.000	0.000	0.000	0.000
96	A	116	LYS	1	0.852	0.921	23.345	25.599	25.599	0.000	0.000	0.000	0.000
97	A	117	TYR	0	-0.079	-0.070	21.249	0.781	0.781	0.000	0.000	0.000	0.000
98	A	118	SER	0	0.024	-0.002	26.067	0.528	0.528	0.000	0.000	0.000	0.000
99	A	119	LYS	1	0.830	0.944	28.230	20.063	20.063	0.000	0.000	0.000	0.000
100	A	120	PRO	0	0.047	0.045	30.048	0.562	0.562	0.000	0.000	0.000	0.000
101	A	121	LYS	1	0.887	0.936	32.982	15.868	15.868	0.000	0.000	0.000	0.000
102	A	122	LEU	0	-0.021	-0.011	34.598	0.111	0.111	0.000	0.000	0.000	0.000
103	A	123	VAL	0	-0.015	0.003	28.438	-0.122	-0.122	0.000	0.000	0.000	0.000
104	A	124	TYR	0	0.066	0.020	31.910	0.039	0.039	0.000	0.000	0.000	0.000
105	A	125	ALA	0	-0.007	-0.011	28.004	-0.475	-0.475	0.000	0.000	0.000	0.000
106	A	126	ILE	0	0.003	0.008	29.627	0.250	0.250	0.000	0.000	0.000	0.000
107	A	127	GLU	-1	-0.846	-0.906	25.724	-24.951	-24.951	0.000	0.000	0.000	0.000
108	A	128	LYS	1	0.908	0.950	28.399	21.234	21.234	0.000	0.000	0.000	0.000
109	A	129	ASN	0	-0.037	-0.032	25.752	0.065	0.065	0.000	0.000	0.000	0.000
110	A	130	PRO	0	0.073	0.023	27.910	-0.449	-0.449	0.000	0.000	0.000	0.000
111	A	131	THR	0	0.000	0.009	24.117	0.156	0.156	0.000	0.000	0.000	0.000
112	A	132	ALA	0	-0.005	-0.011	23.847	-0.585	-0.585	0.000	0.000	0.000	0.000
113	A	133	TYR	0	0.028	-0.008	24.881	-0.233	-0.233	0.000	0.000	0.000	0.000
114	A	134	HIS	0	-0.014	0.004	26.645	0.858	0.858	0.000	0.000	0.000	0.000
115	A	135	TYR	0	-0.025	-0.058	23.298	-0.142	-0.142	0.000	0.000	0.000	0.000
116	A	136	LEU	0	-0.003	0.011	25.325	-0.229	-0.229	0.000	0.000	0.000	0.000
117	A	137	CYS	0	-0.021	-0.006	26.341	0.447	0.447	0.000	0.000	0.000	0.000
118	A	138	GLU	-1	-0.839	-0.915	26.280	-21.857	-21.857	0.000	0.000	0.000	0.000
119	A	139	ASN	0	-0.016	-0.006	22.105	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	140	ILE	0	0.041	0.030	25.741	-0.066	-0.066	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.955	0.990	28.837	18.598	18.598	0.000	0.000	0.000	0.000
122	A	142	LEU	0	0.017	0.011	24.386	0.173	0.173	0.000	0.000	0.000	0.000
123	A	143	ASN	0	-0.098	-0.075	23.468	-0.525	-0.525	0.000	0.000	0.000	0.000
124	A	144	LYS	1	0.851	0.926	26.977	21.883	21.883	0.000	0.000	0.000	0.000
125	A	145	LEU	0	-0.023	0.004	26.521	0.362	0.362	0.000	0.000	0.000	0.000
126	A	146	ASN	0	0.005	-0.010	31.085	0.082	0.082	0.000	0.000	0.000	0.000
127	A	147	ASN	0	-0.031	-0.007	30.858	0.202	0.202	0.000	0.000	0.000	0.000
128	A	148	VAL	0	0.007	-0.006	29.201	-0.359	-0.359	0.000	0.000	0.000	0.000
129	A	149	ILE	0	0.019	0.022	32.381	0.300	0.300	0.000	0.000	0.000	0.000
130	A	150	PRO	0	-0.020	0.007	30.663	-0.285	-0.285	0.000	0.000	0.000	0.000
131	A	151	ILE	0	0.013	0.000	32.167	0.520	0.520	0.000	0.000	0.000	0.000
132	A	152	LEU	0	-0.001	0.002	31.330	-0.654	-0.654	0.000	0.000	0.000	0.000
133	A	153	ALA	0	0.044	0.012	32.665	0.617	0.617	0.000	0.000	0.000	0.000
134	A	154	ASP	-1	-0.777	-0.862	32.358	-20.057	-20.057	0.000	0.000	0.000	0.000
135	A	155	ASN	0	-0.011	-0.021	29.846	0.980	0.980	0.000	0.000	0.000	0.000
136	A	156	ARG	1	0.850	0.883	33.526	18.759	18.759	0.000	0.000	0.000	0.000
137	A	157	ASP	-1	-0.873	-0.936	36.416	-16.325	-16.325	0.000	0.000	0.000	0.000
138	A	158	VAL	0	-0.049	-0.014	35.105	0.334	0.334	0.000	0.000	0.000	0.000
139	A	159	GLU	-1	-0.909	-0.962	38.205	-14.371	-14.371	0.000	0.000	0.000	0.000
140	A	160	LEU	0	-0.045	-0.021	36.099	0.176	0.176	0.000	0.000	0.000	0.000
141	A	161	LYS	1	0.859	0.913	39.419	13.934	13.934	0.000	0.000	0.000	0.000
142	A	162	ASP	-1	-0.806	-0.880	41.125	-14.019	-14.019	0.000	0.000	0.000	0.000
143	A	163	VAL	0	-0.014	-0.004	37.275	0.074	0.074	0.000	0.000	0.000	0.000
144	A	164	ALA	0	-0.046	-0.020	34.486	-0.090	-0.090	0.000	0.000	0.000	0.000
145	A	165	ASP	-1	-0.801	-0.889	35.023	-15.912	-15.912	0.000	0.000	0.000	0.000
146	A	166	ARG	1	0.793	0.849	28.218	19.677	19.677	0.000	0.000	0.000	0.000
147	A	167	VAL	0	0.032	0.016	30.288	-0.092	-0.092	0.000	0.000	0.000	0.000
148	A	168	ILE	0	-0.014	-0.008	23.878	-0.466	-0.466	0.000	0.000	0.000	0.000
149	A	169	MET	0	-0.010	0.002	26.077	0.245	0.245	0.000	0.000	0.000	0.000
150	A	170	GLY	0	0.039	0.023	22.051	-0.465	-0.465	0.000	0.000	0.000	0.000
151	A	171	TYR	0	-0.028	-0.023	21.792	-1.190	-1.190	0.000	0.000	0.000	0.000
152	A	172	VAL	0	0.054	0.020	20.096	0.366	0.366	0.000	0.000	0.000	0.000
153	A	173	HIS	0	-0.053	-0.013	22.034	-0.136	-0.136	0.000	0.000	0.000	0.000
154	A	174	LYS	1	0.920	0.948	25.960	20.461	20.461	0.000	0.000	0.000	0.000
155	A	175	THR	0	0.050	0.025	25.432	0.803	0.803	0.000	0.000	0.000	0.000
156	A	176	HIS	0	0.070	0.030	28.518	0.783	0.783	0.000	0.000	0.000	0.000
157	A	177	LYS	1	0.884	0.946	31.803	18.124	18.124	0.000	0.000	0.000	0.000
158	A	178	PHE	0	-0.008	-0.009	29.734	0.248	0.248	0.000	0.000	0.000	0.000
159	A	179	LEU	0	-0.025	-0.011	31.624	0.002	0.002	0.000	0.000	0.000	0.000
160	A	180	ASP	-1	-0.753	-0.856	34.072	-15.700	-15.700	0.000	0.000	0.000	0.000
161	A	181	LYS	1	0.808	0.930	34.988	16.205	16.205	0.000	0.000	0.000	0.000
162	A	182	THR	0	-0.035	-0.018	32.153	0.200	0.200	0.000	0.000	0.000	0.000
163	A	183	PHE	0	0.021	0.000	34.766	0.046	0.046	0.000	0.000	0.000	0.000
164	A	184	GLU	-1	-0.855	-0.906	37.952	-14.730	-14.730	0.000	0.000	0.000	0.000
165	A	185	PHE	0	-0.031	-0.019	33.410	0.031	0.031	0.000	0.000	0.000	0.000
166	A	186	LEU	0	-0.070	-0.017	34.557	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	187	LYS	1	0.875	0.933	37.603	15.852	15.852	0.000	0.000	0.000	0.000
168	A	188	ASP	-1	-0.801	-0.886	40.481	-13.845	-13.845	0.000	0.000	0.000	0.000
169	A	189	ARG	1	0.928	0.958	39.372	15.072	15.072	0.000	0.000	0.000	0.000
170	A	190	GLY	0	0.027	0.023	36.259	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	191	VAL	0	-0.065	-0.034	30.032	0.032	0.032	0.000	0.000	0.000	0.000
172	A	192	ILE	0	0.001	0.019	29.347	-0.322	-0.322	0.000	0.000	0.000	0.000
173	A	193	HIS	0	0.000	-0.008	24.740	0.191	0.191	0.000	0.000	0.000	0.000
174	A	194	TYR	0	0.016	-0.031	26.021	-0.337	-0.337	0.000	0.000	0.000	0.000
175	A	195	HIS	0	-0.013	0.013	19.323	-1.357	-1.357	0.000	0.000	0.000	0.000
176	A	196	GLU	-1	-0.754	-0.845	22.814	-20.833	-20.833	0.000	0.000	0.000	0.000
177	A	197	THR	0	0.013	0.020	19.994	-1.124	-1.124	0.000	0.000	0.000	0.000
178	A	198	VAL	0	-0.031	-0.013	22.459	1.221	1.221	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.029	0.017	22.915	-1.104	-1.104	0.000	0.000	0.000	0.000
180	A	200	GLU	-1	-0.837	-0.937	21.466	-27.384	-27.384	0.000	0.000	0.000	0.000
181	A	201	LYS	1	0.913	0.951	24.231	20.836	20.836	0.000	0.000	0.000	0.000
182	A	202	ILE	0	0.090	0.049	27.593	0.429	0.429	0.000	0.000	0.000	0.000
183	A	203	MET	0	-0.060	-0.020	20.991	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	204	TYR	0	0.013	-0.008	23.357	-0.693	-0.693	0.000	0.000	0.000	0.000
185	A	205	GLU	-1	-0.904	-0.937	28.301	-17.759	-17.759	0.000	0.000	0.000	0.000
186	A	206	ARG	1	0.905	0.928	26.600	21.948	21.948	0.000	0.000	0.000	0.000
187	A	207	PRO	0	-0.056	-0.040	26.709	0.286	0.286	0.000	0.000	0.000	0.000
188	A	208	ILE	0	-0.006	0.007	29.580	0.262	0.262	0.000	0.000	0.000	0.000
189	A	209	GLU	-1	-0.875	-0.932	32.380	-17.189	-17.189	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.835	0.910	29.108	20.385	20.385	0.000	0.000	0.000	0.000
191	A	211	LEU	0	0.015	-0.003	29.773	0.332	0.332	0.000	0.000	0.000	0.000
192	A	212	LYS	1	0.964	0.989	34.052	16.728	16.728	0.000	0.000	0.000	0.000
193	A	213	PHE	0	0.028	0.025	37.457	0.305	0.305	0.000	0.000	0.000	0.000
194	A	214	TYR	0	-0.026	-0.042	35.268	0.279	0.279	0.000	0.000	0.000	0.000
195	A	215	ALA	0	0.008	0.025	37.525	0.168	0.168	0.000	0.000	0.000	0.000
196	A	216	GLU	-1	-0.905	-0.944	39.069	-13.783	-13.783	0.000	0.000	0.000	0.000
197	A	217	LYS	1	0.804	0.887	40.358	15.498	15.498	0.000	0.000	0.000	0.000
198	A	218	ASN	0	-0.111	-0.080	39.720	0.345	0.345	0.000	0.000	0.000	0.000
199	A	219	GLY	0	0.022	0.024	42.789	0.095	0.095	0.000	0.000	0.000	0.000
200	A	220	TYR	0	-0.071	-0.047	39.850	0.127	0.127	0.000	0.000	0.000	0.000
201	A	221	LYS	1	0.913	0.953	40.849	13.682	13.682	0.000	0.000	0.000	0.000
202	A	222	LEU	0	-0.066	-0.045	33.732	-0.272	-0.272	0.000	0.000	0.000	0.000
203	A	223	ILE	0	-0.079	-0.029	37.199	0.196	0.196	0.000	0.000	0.000	0.000
204	A	224	ASP	-1	-0.878	-0.948	34.213	-17.463	-17.463	0.000	0.000	0.000	0.000
205	A	225	TYR	0	-0.040	-0.041	29.944	-0.152	-0.152	0.000	0.000	0.000	0.000
206	A	226	GLU	-1	-0.797	-0.861	26.368	-21.736	-21.736	0.000	0.000	0.000	0.000
207	A	227	VAL	0	-0.034	-0.024	24.031	-0.435	-0.435	0.000	0.000	0.000	0.000
208	A	228	ARG	1	0.777	0.865	20.348	23.195	23.195	0.000	0.000	0.000	0.000
209	A	229	LYS	1	0.906	0.953	17.207	27.947	27.947	0.000	0.000	0.000	0.000
210	A	230	ILE	0	-0.006	0.014	14.249	-0.726	-0.726	0.000	0.000	0.000	0.000
211	A	231	LYS	1	0.863	0.924	12.112	36.769	36.769	0.000	0.000	0.000	0.000
212	A	232	LYS	1	0.887	0.963	13.475	34.671	34.671	0.000	0.000	0.000	0.000
213	A	233	TYR	0	-0.024	-0.018	13.948	-2.610	-2.610	0.000	0.000	0.000	0.000
214	A	234	ALA	0	0.044	0.016	16.421	-0.696	-0.696	0.000	0.000	0.000	0.000
215	A	235	PRO	0	0.045	0.011	17.502	0.159	0.159	0.000	0.000	0.000	0.000
216	A	236	GLY	0	0.033	0.028	19.239	1.193	1.193	0.000	0.000	0.000	0.000
217	A	237	VAL	0	-0.051	-0.019	20.057	1.308	1.308	0.000	0.000	0.000	0.000
218	A	238	TRP	0	-0.001	-0.026	15.025	-2.983	-2.983	0.000	0.000	0.000	0.000
219	A	239	HIS	0	-0.010	-0.009	16.768	-0.565	-0.565	0.000	0.000	0.000	0.000
220	A	240	VAL	0	-0.011	-0.015	18.047	-1.280	-1.280	0.000	0.000	0.000	0.000
221	A	241	VAL	0	0.000	0.002	20.284	0.127	0.127	0.000	0.000	0.000	0.000
222	A	242	VAL	0	-0.013	-0.004	22.351	0.015	0.015	0.000	0.000	0.000	0.000
223	A	243	ASP	-1	-0.724	-0.804	24.903	-23.591	-23.591	0.000	0.000	0.000	0.000
224	A	244	ALA	0	0.031	0.005	27.420	0.312	0.312	0.000	0.000	0.000	0.000
225	A	245	LYS	1	0.951	0.981	31.169	16.522	16.522	0.000	0.000	0.000	0.000
226	A	246	PHE	0	0.043	0.001	32.751	0.120	0.120	0.000	0.000	0.000	0.000
227	A	247	GLU	-1	-0.916	-0.974	37.478	-14.404	-14.404	0.000	0.000	0.000	0.000
228	A	248	ARG	1	0.805	0.881	41.089	14.036	14.036	0.000	0.000	0.000	0.000
229	A	249	ILE	-1	-0.872	-0.910	43.864	-13.385	-13.385	0.000	0.000	0.000	0.000

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