FMO DATABASE

FMODB ID: GRQQ1

Calculation Name: 2PX4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-adenosyl-l-homocysteine | unknown atom or ion

Ligand 3-letter code: SAH | UNX

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PX4

Chain ID: A

ChEMBL ID:

UniProt ID: P05769

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	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3642520.817497
FMO2-HF: Nuclear repulsion	3536814.541542
FMO2-HF: Total energy	-105706.275955
FMO2-MP2: Total energy	-106009.672839

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:ARG)

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

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.
-56.137	-51.136	39.945	-22.318	-22.629	-0.239

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.636 / q_NPA : 1.793

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	LEU	0	0.044	0.007	3.469	-7.824	-6.042	0.024	-0.851	-0.955	-0.002
5	A	10	GLU	-1	-0.744	-0.871	2.193	-127.705	-122.672	6.182	-4.855	-6.360	-0.050
6	A	11	GLN	0	-0.016	-0.007	2.182	-15.133	-11.662	3.755	-2.432	-4.795	-0.017
7	A	12	TRP	0	-0.037	-0.011	3.588	6.206	6.390	0.020	0.010	-0.214	0.000
9	A	14	GLU	-1	-0.797	-0.874	1.745	-184.182	-189.651	29.964	-14.190	-10.305	-0.170
4	A	9	GLY	0	0.019	0.007	5.978	4.167	4.167	0.000	0.000	0.000	0.000
8	A	13	LYS	1	0.806	0.907	6.088	52.108	52.108	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.971	0.986	5.887	68.934	68.934	0.000	0.000	0.000	0.000
11	A	16	LEU	0	-0.047	-0.015	8.079	5.536	5.536	0.000	0.000	0.000	0.000
12	A	17	ASN	0	-0.061	-0.061	8.383	7.070	7.070	0.000	0.000	0.000	0.000
13	A	18	ALA	0	-0.008	0.009	8.895	2.004	2.004	0.000	0.000	0.000	0.000
14	A	19	MET	0	-0.067	-0.001	10.904	2.915	2.915	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.071	0.041	13.878	1.333	1.333	0.000	0.000	0.000	0.000
16	A	21	LYS	1	0.930	0.954	17.339	23.850	23.850	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.862	-0.936	20.312	-24.140	-24.140	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.801	-0.894	14.686	-35.875	-35.875	0.000	0.000	0.000	0.000
19	A	24	PHE	0	0.072	0.027	15.890	0.163	0.163	0.000	0.000	0.000	0.000
20	A	25	PHE	0	-0.070	-0.065	18.181	0.394	0.394	0.000	0.000	0.000	0.000
21	A	26	SER	0	-0.023	-0.012	21.609	1.142	1.142	0.000	0.000	0.000	0.000
22	A	27	TYR	0	0.005	-0.014	13.439	0.164	0.164	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.857	0.948	18.313	26.576	26.576	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.963	0.968	19.276	23.004	23.004	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.755	-0.869	19.703	-24.888	-24.888	0.000	0.000	0.000	0.000
26	A	31	ALA	0	-0.015	-0.016	20.698	-1.121	-1.121	0.000	0.000	0.000	0.000
27	A	32	ILE	0	-0.096	-0.017	20.629	-0.377	-0.377	0.000	0.000	0.000	0.000
28	A	33	LEU	0	0.014	0.018	23.162	0.709	0.709	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.895	-0.969	25.611	-23.235	-23.235	0.000	0.000	0.000	0.000
30	A	35	VAL	0	0.023	0.032	27.951	0.475	0.475	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.808	-0.890	31.177	-17.465	-17.465	0.000	0.000	0.000	0.000
32	A	37	ARG	1	0.720	0.822	31.128	18.198	18.198	0.000	0.000	0.000	0.000
33	A	38	THR	0	-0.039	-0.025	34.132	0.084	0.084	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.792	-0.906	36.750	-14.604	-14.604	0.000	0.000	0.000	0.000
35	A	40	ALA	0	-0.002	0.009	36.397	0.291	0.291	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.881	0.934	30.011	19.007	19.007	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.887	0.942	36.990	14.448	14.448	0.000	0.000	0.000	0.000
38	A	43	ALA	0	0.043	0.027	40.161	0.356	0.356	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.902	0.945	37.827	15.894	15.894	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.808	0.881	40.075	14.076	14.076	0.000	0.000	0.000	0.000
41	A	46	GLU	-1	-0.832	-0.881	43.422	-13.221	-13.221	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.076	0.044	45.449	-0.076	-0.076	0.000	0.000	0.000	0.000
43	A	48	ASN	0	-0.016	-0.029	42.935	0.270	0.270	0.000	0.000	0.000	0.000
44	A	49	LYS	1	0.948	0.968	43.008	14.041	14.041	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.016	0.014	44.918	-0.068	-0.068	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.040	0.036	46.153	0.137	0.137	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.048	0.037	43.023	-0.279	-0.279	0.000	0.000	0.000	0.000
48	A	53	HIS	0	-0.057	-0.035	39.484	-0.296	-0.296	0.000	0.000	0.000	0.000
49	A	54	PRO	0	0.004	0.013	34.943	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.061	0.044	34.313	-0.216	-0.216	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.041	-0.032	30.336	-0.659	-0.659	0.000	0.000	0.000	0.000
52	A	57	ARG	1	1.003	0.992	23.933	23.520	23.520	0.000	0.000	0.000	0.000
53	A	58	GLY	0	0.047	0.030	27.728	-0.526	-0.526	0.000	0.000	0.000	0.000
54	A	59	THR	0	0.006	-0.018	28.724	-0.233	-0.233	0.000	0.000	0.000	0.000
55	A	60	ALA	0	0.052	0.029	29.823	0.141	0.141	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.853	0.942	22.953	24.627	24.627	0.000	0.000	0.000	0.000
57	A	62	LEU	0	0.035	0.029	27.877	-0.175	-0.175	0.000	0.000	0.000	0.000
58	A	63	ARG	1	0.831	0.889	30.280	18.161	18.161	0.000	0.000	0.000	0.000
59	A	64	TRP	0	0.021	0.000	25.525	-0.232	-0.232	0.000	0.000	0.000	0.000
60	A	65	LEU	0	0.014	-0.005	25.079	-0.101	-0.101	0.000	0.000	0.000	0.000
61	A	66	VAL	0	-0.001	0.006	29.224	0.155	0.155	0.000	0.000	0.000	0.000
62	A	67	GLU	-1	-0.893	-0.936	32.856	-17.920	-17.920	0.000	0.000	0.000	0.000
63	A	68	ARG	1	0.767	0.872	28.871	20.155	20.155	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.871	0.935	31.363	17.018	17.018	0.000	0.000	0.000	0.000
65	A	70	PHE	0	0.028	0.004	26.593	-0.192	-0.192	0.000	0.000	0.000	0.000
66	A	71	VAL	0	0.001	0.016	29.019	-0.411	-0.411	0.000	0.000	0.000	0.000
67	A	72	GLN	0	-0.020	-0.018	31.350	0.165	0.165	0.000	0.000	0.000	0.000
68	A	73	PRO	0	-0.027	-0.012	33.878	0.324	0.324	0.000	0.000	0.000	0.000
69	A	74	ILE	0	-0.011	-0.011	36.252	0.445	0.445	0.000	0.000	0.000	0.000
70	A	75	GLY	0	0.078	0.053	38.710	-0.312	-0.312	0.000	0.000	0.000	0.000
71	A	76	LYS	1	0.864	0.940	38.888	15.538	15.538	0.000	0.000	0.000	0.000
72	A	77	VAL	0	0.001	-0.014	34.726	-0.464	-0.464	0.000	0.000	0.000	0.000
73	A	78	VAL	0	-0.003	-0.003	32.829	0.298	0.298	0.000	0.000	0.000	0.000
74	A	79	ASP	-1	-0.802	-0.897	31.249	-19.593	-19.593	0.000	0.000	0.000	0.000
75	A	80	LEU	0	0.032	0.002	28.402	0.281	0.281	0.000	0.000	0.000	0.000
76	A	81	GLY	0	0.036	-0.005	27.829	-0.827	-0.827	0.000	0.000	0.000	0.000
77	A	82	CYS	0	-0.022	0.016	28.909	-0.178	-0.178	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.013	0.010	31.074	0.136	0.136	0.000	0.000	0.000	0.000
79	A	84	ARG	1	0.825	0.895	30.742	19.434	19.434	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.090	0.028	33.843	0.589	0.589	0.000	0.000	0.000	0.000
81	A	86	GLY	0	-0.100	-0.037	32.504	0.281	0.281	0.000	0.000	0.000	0.000
82	A	87	TRP	0	0.005	0.012	25.767	0.153	0.153	0.000	0.000	0.000	0.000
83	A	88	SER	0	0.022	-0.025	32.861	0.468	0.468	0.000	0.000	0.000	0.000
84	A	89	TYR	0	0.034	0.000	36.009	0.302	0.302	0.000	0.000	0.000	0.000
85	A	90	TYR	0	0.037	0.020	34.554	0.339	0.339	0.000	0.000	0.000	0.000
86	A	91	ALA	0	0.027	0.010	35.507	0.304	0.304	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.032	0.020	37.296	0.283	0.283	0.000	0.000	0.000	0.000
88	A	93	THR	0	-0.057	-0.031	39.347	0.374	0.374	0.000	0.000	0.000	0.000
89	A	94	MET	0	-0.024	0.010	37.024	0.069	0.069	0.000	0.000	0.000	0.000
90	A	95	LYS	1	0.997	1.002	40.445	13.852	13.852	0.000	0.000	0.000	0.000
91	A	96	ASN	0	0.003	-0.003	41.495	0.560	0.560	0.000	0.000	0.000	0.000
92	A	97	VAL	0	-0.028	0.007	38.817	-0.073	-0.073	0.000	0.000	0.000	0.000
93	A	98	GLN	0	-0.054	-0.044	41.924	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.829	-0.923	41.808	-14.329	-14.329	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.023	0.002	37.231	-0.446	-0.446	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.855	0.934	37.547	15.218	15.218	0.000	0.000	0.000	0.000
97	A	102	GLY	0	0.024	0.014	34.821	-0.525	-0.525	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.047	-0.054	33.075	0.616	0.616	0.000	0.000	0.000	0.000
99	A	104	THR	0	-0.001	-0.014	31.395	-1.010	-1.010	0.000	0.000	0.000	0.000
100	A	105	LYS	1	0.912	0.962	26.195	22.759	22.759	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.008	0.019	32.029	0.476	0.476	0.000	0.000	0.000	0.000
102	A	107	GLY	0	0.036	0.011	32.491	-0.469	-0.469	0.000	0.000	0.000	0.000
103	A	108	PRO	0	-0.012	-0.030	33.282	-0.264	-0.264	0.000	0.000	0.000	0.000
104	A	109	GLY	0	-0.008	-0.002	30.058	-0.483	-0.483	0.000	0.000	0.000	0.000
105	A	110	HIS	0	-0.020	0.010	25.675	-0.838	-0.838	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.927	-0.971	29.203	-20.238	-20.238	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.750	-0.841	32.379	-16.883	-16.883	0.000	0.000	0.000	0.000
108	A	113	PRO	0	-0.025	-0.020	35.911	-0.130	-0.130	0.000	0.000	0.000	0.000
109	A	114	MET	0	-0.071	-0.033	37.380	0.164	0.164	0.000	0.000	0.000	0.000
110	A	115	LEU	0	0.029	0.018	39.462	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	116	MET	0	-0.085	-0.032	40.144	0.098	0.098	0.000	0.000	0.000	0.000
112	A	117	GLN	0	0.007	0.000	43.407	0.115	0.115	0.000	0.000	0.000	0.000
113	A	118	SER	0	0.018	0.005	41.190	0.311	0.311	0.000	0.000	0.000	0.000
114	A	119	TYR	0	-0.027	-0.012	44.219	0.166	0.166	0.000	0.000	0.000	0.000
115	A	120	GLY	0	0.033	0.010	43.778	-0.312	-0.312	0.000	0.000	0.000	0.000
116	A	121	TRP	0	-0.020	-0.015	43.870	-0.142	-0.142	0.000	0.000	0.000	0.000
117	A	122	ASN	0	-0.003	0.002	44.945	-0.235	-0.235	0.000	0.000	0.000	0.000
118	A	123	ILE	0	0.012	0.022	43.145	0.139	0.139	0.000	0.000	0.000	0.000
119	A	124	VAL	0	-0.029	-0.006	39.628	-0.371	-0.371	0.000	0.000	0.000	0.000
120	A	125	THR	0	-0.062	-0.019	41.071	0.252	0.252	0.000	0.000	0.000	0.000
121	A	126	MET	0	-0.021	-0.001	37.392	-0.615	-0.615	0.000	0.000	0.000	0.000
122	A	127	LYS	1	0.913	0.960	37.640	15.013	15.013	0.000	0.000	0.000	0.000
123	A	128	SER	0	0.020	-0.030	35.893	-0.653	-0.653	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.023	0.017	35.750	0.392	0.392	0.000	0.000	0.000	0.000
125	A	130	VAL	0	-0.080	-0.038	33.474	0.112	0.112	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.847	-0.930	28.657	-21.798	-21.798	0.000	0.000	0.000	0.000
127	A	132	VAL	0	0.012	-0.023	27.308	0.371	0.371	0.000	0.000	0.000	0.000
128	A	133	PHE	0	-0.082	-0.043	22.906	-0.331	-0.331	0.000	0.000	0.000	0.000
129	A	134	TYR	0	-0.001	0.004	28.306	-0.232	-0.232	0.000	0.000	0.000	0.000
130	A	135	LYS	1	0.828	0.935	31.974	17.019	17.019	0.000	0.000	0.000	0.000
131	A	136	PRO	0	0.023	0.019	32.788	-0.401	-0.401	0.000	0.000	0.000	0.000
132	A	137	SER	0	0.015	-0.008	31.590	0.242	0.242	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.832	-0.898	34.260	-15.442	-15.442	0.000	0.000	0.000	0.000
134	A	139	ILE	0	0.042	0.013	35.922	-0.394	-0.394	0.000	0.000	0.000	0.000
135	A	140	SER	0	-0.032	-0.023	34.798	0.031	0.031	0.000	0.000	0.000	0.000
136	A	141	ASP	-1	-0.809	-0.885	36.383	-15.519	-15.519	0.000	0.000	0.000	0.000
137	A	142	THR	0	-0.039	-0.029	33.110	-0.393	-0.393	0.000	0.000	0.000	0.000
138	A	143	LEU	0	-0.013	-0.005	28.427	0.207	0.207	0.000	0.000	0.000	0.000
139	A	144	LEU	0	-0.022	-0.011	28.991	-0.611	-0.611	0.000	0.000	0.000	0.000
140	A	145	CYS	0	-0.005	0.003	25.019	0.123	0.123	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.792	-0.877	24.322	-25.228	-25.228	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.002	-0.002	22.496	-0.526	-0.526	0.000	0.000	0.000	0.000
143	A	148	GLY	0	0.009	-0.018	19.656	-1.058	-1.058	0.000	0.000	0.000	0.000
144	A	149	GLU	-1	-0.916	-0.938	20.206	-25.651	-25.651	0.000	0.000	0.000	0.000
145	A	150	SER	0	0.002	0.003	16.040	-0.826	-0.826	0.000	0.000	0.000	0.000
146	A	151	SER	0	-0.025	-0.017	13.940	1.685	1.685	0.000	0.000	0.000	0.000
147	A	152	PRO	0	0.056	0.031	11.812	-1.802	-1.802	0.000	0.000	0.000	0.000
148	A	153	SER	0	0.003	-0.011	9.475	-3.409	-3.409	0.000	0.000	0.000	0.000
149	A	154	ALA	0	0.057	0.009	6.862	3.210	3.210	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.786	-0.878	6.921	-62.140	-62.140	0.000	0.000	0.000	0.000
151	A	156	ILE	0	0.001	-0.001	10.359	3.552	3.552	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.771	-0.882	11.661	-40.292	-40.292	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.806	-0.886	9.525	-47.769	-47.769	0.000	0.000	0.000	0.000
154	A	159	GLN	0	-0.004	-0.002	12.285	4.350	4.350	0.000	0.000	0.000	0.000
155	A	160	ARG	1	0.867	0.922	15.532	33.601	33.601	0.000	0.000	0.000	0.000
156	A	161	THR	0	-0.021	-0.032	14.555	1.844	1.844	0.000	0.000	0.000	0.000
157	A	162	LEU	0	-0.022	-0.008	13.737	1.422	1.422	0.000	0.000	0.000	0.000
158	A	163	ARG	1	1.005	1.015	17.280	25.547	25.547	0.000	0.000	0.000	0.000
159	A	164	ILE	0	-0.025	-0.008	19.145	1.383	1.383	0.000	0.000	0.000	0.000
160	A	165	LEU	0	0.014	-0.004	16.901	1.092	1.092	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.996	-0.981	20.870	-24.472	-24.472	0.000	0.000	0.000	0.000
162	A	167	MET	0	0.018	0.023	22.819	1.107	1.107	0.000	0.000	0.000	0.000
163	A	168	VAL	0	-0.004	-0.022	23.473	0.915	0.915	0.000	0.000	0.000	0.000
164	A	169	SER	0	-0.053	-0.038	23.726	0.390	0.390	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.880	-0.924	26.232	-19.784	-19.784	0.000	0.000	0.000	0.000
166	A	171	TRP	0	-0.014	-0.006	28.985	1.124	1.124	0.000	0.000	0.000	0.000
167	A	172	LEU	0	0.042	0.013	26.012	0.551	0.551	0.000	0.000	0.000	0.000
168	A	173	SER	0	-0.105	-0.061	29.894	0.582	0.582	0.000	0.000	0.000	0.000
169	A	174	ARG	1	0.880	0.937	31.723	17.570	17.570	0.000	0.000	0.000	0.000
170	A	175	GLY	0	0.009	0.018	33.475	0.490	0.490	0.000	0.000	0.000	0.000
171	A	176	PRO	0	-0.061	-0.006	31.494	0.294	0.294	0.000	0.000	0.000	0.000
172	A	177	LYS	1	0.958	0.969	32.135	15.477	15.477	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.811	-0.873	32.140	-18.890	-18.890	0.000	0.000	0.000	0.000
174	A	179	PHE	0	0.015	-0.013	25.038	0.100	0.100	0.000	0.000	0.000	0.000
175	A	180	CYS	0	-0.058	-0.018	26.281	-0.697	-0.697	0.000	0.000	0.000	0.000
176	A	181	ILE	0	0.047	0.021	22.000	0.373	0.373	0.000	0.000	0.000	0.000
177	A	182	LYS	1	0.842	0.935	19.576	26.623	26.623	0.000	0.000	0.000	0.000
178	A	183	ILE	0	-0.007	0.009	15.207	-0.351	-0.351	0.000	0.000	0.000	0.000
179	A	184	LEU	0	-0.022	-0.016	14.723	-0.630	-0.630	0.000	0.000	0.000	0.000
180	A	185	CYS	0	-0.029	-0.009	10.219	-2.910	-2.910	0.000	0.000	0.000	0.000
181	A	186	PRO	0	-0.005	-0.014	11.557	-1.794	-1.794	0.000	0.000	0.000	0.000
182	A	187	TYR	0	0.005	-0.011	6.221	2.770	2.770	0.000	0.000	0.000	0.000
183	A	188	MET	0	0.012	0.021	6.307	-8.865	-8.865	0.000	0.000	0.000	0.000
184	A	189	PRO	0	0.041	0.010	5.549	4.974	4.974	0.000	0.000	0.000	0.000
185	A	190	LYS	1	0.969	0.982	8.215	49.449	49.449	0.000	0.000	0.000	0.000
186	A	191	VAL	0	-0.036	-0.013	11.023	3.662	3.662	0.000	0.000	0.000	0.000
187	A	192	ILE	0	-0.012	0.003	8.888	2.560	2.560	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.868	-0.931	12.035	-37.878	-37.878	0.000	0.000	0.000	0.000
189	A	194	LYS	1	0.917	0.974	14.366	29.930	29.930	0.000	0.000	0.000	0.000
190	A	195	LEU	0	0.024	-0.008	14.700	1.921	1.921	0.000	0.000	0.000	0.000
191	A	196	GLU	-1	-0.874	-0.947	14.827	-33.412	-33.412	0.000	0.000	0.000	0.000
192	A	197	SER	0	-0.064	-0.042	18.215	1.901	1.901	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.037	-0.014	20.189	1.444	1.444	0.000	0.000	0.000	0.000
194	A	199	GLN	0	-0.102	-0.052	20.509	0.313	0.313	0.000	0.000	0.000	0.000
195	A	200	ARG	1	0.888	0.931	18.325	29.391	29.391	0.000	0.000	0.000	0.000
196	A	201	ARG	1	0.915	0.987	24.270	21.955	21.955	0.000	0.000	0.000	0.000
197	A	202	PHE	0	-0.016	-0.024	25.322	0.757	0.757	0.000	0.000	0.000	0.000
198	A	203	GLY	0	0.039	0.040	25.967	0.513	0.513	0.000	0.000	0.000	0.000
199	A	204	GLY	0	0.070	0.031	24.673	-0.800	-0.800	0.000	0.000	0.000	0.000
200	A	205	GLY	0	-0.001	-0.005	21.746	-0.501	-0.501	0.000	0.000	0.000	0.000
201	A	206	LEU	0	-0.017	-0.011	16.026	0.182	0.182	0.000	0.000	0.000	0.000
202	A	207	VAL	0	0.006	0.014	20.043	-0.243	-0.243	0.000	0.000	0.000	0.000
203	A	208	ARG	1	0.793	0.900	16.655	32.511	32.511	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.041	0.027	19.897	0.887	0.887	0.000	0.000	0.000	0.000
205	A	210	PRO	0	0.008	0.006	21.543	-1.003	-1.003	0.000	0.000	0.000	0.000
206	A	211	LEU	0	0.041	0.026	22.962	-0.197	-0.197	0.000	0.000	0.000	0.000
207	A	212	SER	0	-0.140	-0.092	19.319	0.705	0.705	0.000	0.000	0.000	0.000
208	A	213	ARG	1	0.855	0.925	19.739	24.211	24.211	0.000	0.000	0.000	0.000
209	A	214	ASN	0	0.022	0.002	15.757	-1.346	-1.346	0.000	0.000	0.000	0.000
210	A	215	SER	0	0.001	0.000	14.449	-1.525	-1.525	0.000	0.000	0.000	0.000
211	A	216	ASN	0	-0.072	-0.040	14.456	-1.264	-1.264	0.000	0.000	0.000	0.000
212	A	217	HIS	1	0.908	0.940	9.812	47.845	47.845	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.758	-0.830	13.621	-29.457	-29.457	0.000	0.000	0.000	0.000
214	A	219	MET	0	-0.061	-0.023	15.265	-0.956	-0.956	0.000	0.000	0.000	0.000
215	A	220	TYR	0	-0.033	-0.042	18.126	-0.236	-0.236	0.000	0.000	0.000	0.000
216	A	221	TRP	0	-0.011	-0.005	20.368	-0.589	-0.589	0.000	0.000	0.000	0.000
217	A	222	VAL	0	-0.034	-0.030	22.049	0.744	0.744	0.000	0.000	0.000	0.000
218	A	223	SER	0	0.057	0.017	25.655	-0.574	-0.574	0.000	0.000	0.000	0.000
219	A	224	GLY	0	0.023	0.012	28.526	0.161	0.161	0.000	0.000	0.000	0.000
220	A	225	ALA	0	-0.088	-0.028	24.173	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	226	SER	0	-0.011	-0.004	24.581	0.347	0.347	0.000	0.000	0.000	0.000
222	A	227	GLY	0	0.028	0.013	22.466	-0.631	-0.631	0.000	0.000	0.000	0.000
223	A	228	ASN	0	0.028	0.004	16.202	-1.168	-1.168	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.086	0.045	14.095	-0.987	-0.987	0.000	0.000	0.000	0.000
225	A	230	VAL	0	0.058	0.027	10.896	-1.558	-1.558	0.000	0.000	0.000	0.000
226	A	231	HIS	0	-0.004	0.003	12.947	-3.301	-3.301	0.000	0.000	0.000	0.000
227	A	232	ALA	0	0.056	0.029	15.578	-0.802	-0.802	0.000	0.000	0.000	0.000
228	A	233	VAL	0	-0.001	0.012	10.612	-0.486	-0.486	0.000	0.000	0.000	0.000
229	A	234	ASN	0	0.020	0.020	9.833	-6.328	-6.328	0.000	0.000	0.000	0.000
230	A	235	MET	0	0.041	0.021	12.184	-0.641	-0.641	0.000	0.000	0.000	0.000
231	A	236	THR	0	-0.019	-0.025	13.868	0.962	0.962	0.000	0.000	0.000	0.000
232	A	237	SER	0	-0.007	-0.017	8.851	-1.148	-1.148	0.000	0.000	0.000	0.000
233	A	238	GLN	0	-0.020	-0.005	10.926	-1.498	-1.498	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.001	0.006	12.624	1.140	1.140	0.000	0.000	0.000	0.000
235	A	240	LEU	0	-0.031	-0.006	11.993	1.183	1.183	0.000	0.000	0.000	0.000
236	A	241	ILE	0	0.026	0.011	7.398	0.305	0.305	0.000	0.000	0.000	0.000
237	A	242	GLY	0	0.005	0.020	11.894	1.177	1.177	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.780	0.871	15.228	32.829	32.829	0.000	0.000	0.000	0.000
239	A	244	MET	0	-0.042	-0.015	9.861	0.014	0.014	0.000	0.000	0.000	0.000
240	A	245	ASP	-1	-0.874	-0.937	13.097	-39.214	-39.214	0.000	0.000	0.000	0.000
241	A	246	LYS	1	0.830	0.939	16.326	31.451	31.451	0.000	0.000	0.000	0.000
242	A	247	LYS	1	0.982	0.988	19.822	24.611	24.611	0.000	0.000	0.000	0.000
243	A	248	ILE	0	-0.007	-0.008	22.489	0.951	0.951	0.000	0.000	0.000	0.000
244	A	249	TRP	0	0.014	0.018	17.637	-0.813	-0.813	0.000	0.000	0.000	0.000
245	A	250	LYS	1	0.941	0.948	24.362	22.737	22.737	0.000	0.000	0.000	0.000
246	A	251	GLY	0	0.008	0.020	24.947	0.830	0.830	0.000	0.000	0.000	0.000
247	A	252	PRO	0	0.010	0.023	25.491	-0.552	-0.552	0.000	0.000	0.000	0.000
248	A	253	LYS	1	0.819	0.898	26.112	22.998	22.998	0.000	0.000	0.000	0.000
249	A	254	TYR	0	0.004	-0.009	29.083	-0.435	-0.435	0.000	0.000	0.000	0.000
250	A	255	GLU	-1	-0.809	-0.889	30.740	-19.436	-19.436	0.000	0.000	0.000	0.000
251	A	256	GLU	-1	-0.816	-0.900	33.292	-17.179	-17.179	0.000	0.000	0.000	0.000
252	A	257	ASP	-1	-0.779	-0.902	34.830	-18.052	-18.052	0.000	0.000	0.000	0.000
253	A	258	VAL	0	-0.042	-0.019	34.112	0.311	0.311	0.000	0.000	0.000	0.000
254	A	259	ASN	0	0.021	0.005	36.918	0.307	0.307	0.000	0.000	0.000	0.000
255	A	260	LEU	0	-0.020	-0.007	37.380	0.035	0.035	0.000	0.000	0.000	0.000
256	A	261	GLY	0	0.046	0.023	41.292	0.195	0.195	0.000	0.000	0.000	0.000
257	A	262	SER	0	-0.030	-0.026	45.150	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	263	GLY	0	0.061	0.032	47.437	0.119	0.119	0.000	0.000	0.000	0.000
259	A	264	THR	0	-0.023	-0.017	48.163	-0.280	-0.280	0.000	0.000	0.000	0.000
260	A	265	ARG	1	0.809	0.882	43.369	13.998	13.998	0.000	0.000	0.000	0.000
261	A	266	ALA	0	0.026	0.023	49.316	0.089	0.089	0.000	0.000	0.000	0.000
262	A	267	VAL	0	-0.061	-0.029	46.577	-0.335	-0.335	0.000	0.000	0.000	0.000
263	A	268	GLY	-1	-0.827	-0.887	48.224	-12.459	-12.459	0.000	0.000	0.000	0.000

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