FMO DATABASE

FMODB ID: JKGZ9

Calculation Name: 1M6Y-A-Xray549

Preferred Name:

Target Type:

Ligand Name: s-adenosyl-l-homocysteine

Ligand 3-letter code: SAH

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1M6Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZX6

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	292
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4597420.018559
FMO2-HF: Nuclear repulsion	4478339.252519
FMO2-HF: Total energy	-119080.76604
FMO2-MP2: Total energy	-119432.071306

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:2:ARG)

Summations of interaction energy for fragment #1(A:2: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.
-61.642	-63.763	44.161	-17.226	-24.814	-0.105

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.819 / q_NPA : 0.893

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	4	TYR	0	0.036	0.007	3.812	9.301	11.883	-0.019	-1.149	-1.414	-0.002
4	A	5	SER	0	0.039	0.013	2.840	-10.838	-8.497	0.469	-1.263	-1.547	-0.012
5	A	6	GLN	0	0.051	0.030	2.003	-11.134	-18.676	23.807	-7.000	-9.265	-0.015
6	A	7	ARG	1	0.926	0.969	3.214	19.327	16.573	0.263	3.090	-0.599	0.006
110	A	112	LYS	0	-0.085	-0.036	2.024	-14.774	-15.327	11.187	-4.120	-6.514	-0.016
119	A	121	GLU	-1	-0.842	-0.921	2.093	-94.450	-91.776	8.434	-6.176	-4.933	-0.061
120	A	122	ARG	1	0.871	0.911	3.352	22.289	23.420	0.020	-0.608	-0.542	-0.005
7	A	8	HIS	0	0.082	0.064	7.025	-2.024	-2.024	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.003	-0.006	9.510	0.894	0.894	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.003	0.011	12.481	-0.714	-0.714	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.007	-0.003	14.427	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	12	MET	0	-0.026	-0.008	16.661	0.763	0.763	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.037	0.023	18.897	0.585	0.585	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.969	0.990	20.747	12.917	12.917	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.820	-0.918	22.375	-12.051	-12.051	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.019	-0.016	22.177	0.384	0.384	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.023	0.000	24.588	0.364	0.364	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.937	-0.969	27.055	-9.560	-9.560	0.000	0.000	0.000	0.000
18	A	19	PHE	0	-0.061	-0.052	27.974	0.383	0.383	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.013	0.002	26.864	0.263	0.263	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.826	0.917	30.078	8.284	8.284	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.026	0.016	27.823	0.231	0.231	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.792	-0.895	31.107	-8.047	-8.047	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.888	-0.961	34.191	-7.401	-7.401	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.936	-0.975	35.331	-7.307	-7.307	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.796	0.911	33.766	8.166	8.166	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.026	0.011	33.345	-0.205	-0.205	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.018	-0.017	27.892	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.006	0.004	28.615	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.807	-0.900	22.457	-12.218	-12.218	0.000	0.000	0.000	0.000
30	A	31	CYS	0	-0.043	-0.040	24.853	0.067	0.067	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.034	0.011	20.343	0.077	0.077	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.023	0.035	19.698	-0.576	-0.576	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.027	0.019	16.413	-0.447	-0.447	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.838	-0.909	10.616	-19.352	-19.352	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.055	0.019	15.042	0.127	0.127	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.076	-0.035	16.264	0.302	0.302	0.000	0.000	0.000	0.000
37	A	38	HIS	0	-0.004	-0.024	16.871	0.269	0.269	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.027	-0.021	20.189	0.499	0.499	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.744	0.862	18.164	12.083	12.083	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.019	0.012	20.258	0.326	0.326	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.026	-0.023	22.042	0.375	0.375	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.024	0.001	24.039	0.359	0.359	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.849	-0.904	21.374	-11.288	-11.288	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.054	-0.017	25.646	0.102	0.102	0.000	0.000	0.000	0.000
45	A	46	CYS	0	-0.102	-0.011	27.704	0.449	0.449	0.000	0.000	0.000	0.000
46	A	47	PRO	0	-0.009	-0.008	30.078	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.054	0.031	31.787	0.040	0.040	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.997	1.005	31.041	8.087	8.087	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.026	-0.015	25.311	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.024	-0.006	28.802	0.087	0.087	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.037	0.017	24.552	-0.152	-0.152	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.054	-0.021	24.601	0.166	0.166	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.779	-0.892	19.275	-14.625	-14.625	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.009	-0.014	21.604	0.469	0.469	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.750	-0.830	16.584	-16.146	-16.146	0.000	0.000	0.000	0.000
56	A	58	SER	0	0.035	-0.013	19.769	0.099	0.099	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.856	-0.897	15.697	-13.816	-13.816	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.046	-0.018	13.805	-0.363	-0.363	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.032	0.025	15.946	0.176	0.176	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.899	0.936	17.748	13.564	13.564	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.063	-0.021	11.722	0.022	0.022	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.019	-0.017	15.792	0.205	0.205	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.913	-0.962	18.106	-10.422	-10.422	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.843	-0.904	17.023	-11.646	-11.646	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.846	0.916	11.068	16.067	16.067	0.000	0.000	0.000	0.000
66	A	68	LEU	0	0.006	0.001	17.889	0.109	0.109	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.862	0.937	20.193	11.755	11.755	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.869	-0.913	21.604	-10.593	-10.593	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.004	-0.007	23.011	0.270	0.270	0.000	0.000	0.000	0.000
70	A	72	SER	0	0.000	-0.005	26.052	0.203	0.203	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.909	-0.945	27.383	-8.254	-8.254	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.747	0.859	28.470	9.143	9.143	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.031	-0.017	24.562	-0.117	-0.117	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.026	0.003	27.469	0.107	0.107	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.008	0.007	21.873	-0.178	-0.178	0.000	0.000	0.000	0.000
76	A	78	PHE	0	0.031	-0.001	25.722	0.239	0.239	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.837	0.908	23.892	11.362	11.362	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.021	-0.012	25.757	0.335	0.335	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.003	-0.003	26.489	-0.419	-0.419	0.000	0.000	0.000	0.000
80	A	82	TYR	0	0.038	-0.009	24.365	0.222	0.222	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.801	0.903	28.676	9.947	9.947	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.814	-0.901	31.531	-9.261	-9.261	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.030	0.013	30.407	0.154	0.154	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.816	-0.896	32.371	-8.226	-8.226	0.000	0.000	0.000	0.000
85	A	87	PHE	0	-0.012	-0.016	36.099	0.254	0.254	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.005	0.019	30.125	0.110	0.110	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.008	0.008	32.829	0.120	0.120	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.887	0.937	35.633	7.506	7.506	0.000	0.000	0.000	0.000
89	A	91	THR	0	-0.097	-0.056	36.005	0.109	0.109	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.039	-0.014	32.343	0.044	0.044	0.000	0.000	0.000	0.000
91	A	93	GLY	0	-0.017	0.001	36.983	0.056	0.056	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.068	-0.030	35.027	0.093	0.093	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.841	-0.922	38.680	-7.203	-7.203	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.830	0.922	38.052	7.177	7.177	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.010	0.004	32.835	0.018	0.018	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.783	-0.890	34.999	-7.682	-7.682	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.002	0.002	31.340	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.007	-0.005	29.068	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.011	0.006	22.567	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	102	MET	0	-0.021	-0.005	23.599	0.091	0.091	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.839	-0.928	17.021	-16.098	-16.098	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.013	-0.014	19.475	-0.188	-0.188	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.029	-0.008	15.734	-0.450	-0.450	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.029	-0.015	12.335	0.063	0.063	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.014	-0.030	11.580	-0.639	-0.639	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.020	-0.026	5.942	-2.083	-2.083	0.000	0.000	0.000	0.000
107	A	109	TYR	0	0.015	-0.002	7.559	-2.498	-2.498	0.000	0.000	0.000	0.000
108	A	110	GLN	0	0.005	-0.012	9.365	-1.418	-1.418	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.082	-0.038	7.363	-1.265	-1.265	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.029	-0.011	6.822	-0.577	-0.577	0.000	0.000	0.000	0.000
112	A	114	GLU	0	-0.053	-0.066	8.784	1.028	1.028	0.000	0.000	0.000	0.000
113	A	115	ASN	0	0.008	0.024	11.379	-0.488	-0.488	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.862	0.920	12.540	18.157	18.157	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.053	0.017	11.310	1.103	1.103	0.000	0.000	0.000	0.000
116	A	118	PHE	0	-0.002	-0.012	10.938	0.052	0.052	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.041	-0.022	6.030	-0.119	-0.119	0.000	0.000	0.000	0.000
118	A	120	PHE	0	0.005	-0.006	6.226	0.131	0.131	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.906	-0.944	5.946	-20.823	-20.823	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.815	-0.883	9.131	-30.507	-30.507	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.055	0.027	11.810	0.480	0.480	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.021	-0.012	14.704	-0.842	-0.842	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.793	-0.864	16.207	-14.698	-14.698	0.000	0.000	0.000	0.000
126	A	128	MET	0	-0.062	-0.052	13.689	1.247	1.247	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.869	0.932	16.696	14.092	14.092	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.046	-0.021	16.896	-0.494	-0.494	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.780	-0.885	19.343	-11.963	-11.963	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.004	-0.006	18.914	0.006	0.006	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.910	-0.942	22.708	-10.995	-10.995	0.000	0.000	0.000	0.000
132	A	134	SER	0	-0.074	-0.034	24.333	0.370	0.370	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.884	-0.951	25.488	-11.260	-11.260	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.075	-0.034	24.423	-0.119	-0.119	0.000	0.000	0.000	0.000
135	A	137	THR	0	0.056	0.033	20.978	-0.343	-0.343	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.004	-0.021	17.949	0.436	0.436	0.000	0.000	0.000	0.000
137	A	139	GLN	0	0.004	-0.003	19.959	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.877	0.933	21.108	11.325	11.325	0.000	0.000	0.000	0.000
139	A	141	VAL	0	-0.011	-0.007	22.244	0.390	0.390	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.012	-0.022	18.054	0.283	0.283	0.000	0.000	0.000	0.000
141	A	143	ASN	0	0.025	-0.002	22.485	0.188	0.188	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.841	-0.898	25.119	-10.476	-10.476	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.033	0.014	25.889	0.391	0.391	0.000	0.000	0.000	0.000
144	A	146	PRO	0	0.046	0.020	28.638	-0.090	-0.090	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.758	-0.852	27.834	-10.994	-10.994	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.762	-0.846	28.388	-10.019	-10.019	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.846	-0.904	28.514	-10.636	-10.636	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.031	0.018	23.020	-0.393	-0.393	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.031	-0.018	24.728	-0.473	-0.473	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.895	0.939	26.406	10.153	10.153	0.000	0.000	0.000	0.000
151	A	153	ILE	0	0.039	0.025	22.415	-0.156	-0.156	0.000	0.000	0.000	0.000
152	A	154	ILE	0	0.011	-0.002	20.476	-0.491	-0.491	0.000	0.000	0.000	0.000
153	A	155	PHE	0	-0.050	-0.034	22.556	-0.358	-0.358	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.921	-0.952	25.052	-11.088	-11.088	0.000	0.000	0.000	0.000
155	A	157	TYR	0	0.018	0.003	21.967	-0.107	-0.107	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.054	0.041	19.482	-0.753	-0.753	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.823	-0.907	20.142	-13.798	-13.798	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.824	-0.870	18.831	-15.976	-15.976	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.864	0.916	22.744	12.541	12.541	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.913	0.958	25.283	11.352	11.352	0.000	0.000	0.000	0.000
161	A	163	PHE	0	0.051	0.006	22.360	0.279	0.279	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.036	0.041	23.327	-0.098	-0.098	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.852	0.876	24.369	9.834	9.834	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.855	0.934	24.108	12.541	12.541	0.000	0.000	0.000	0.000
165	A	167	ILE	0	0.009	-0.015	19.482	-0.168	-0.168	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.008	0.018	22.197	-0.274	-0.274	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.808	0.863	24.516	10.722	10.722	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.799	0.889	21.703	12.647	12.647	0.000	0.000	0.000	0.000
169	A	171	ILE	0	-0.004	0.012	19.831	-0.446	-0.446	0.000	0.000	0.000	0.000
170	A	172	VAL	0	0.002	-0.004	22.325	0.011	0.011	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.843	-0.909	25.071	-11.419	-11.419	0.000	0.000	0.000	0.000
172	A	174	ASN	0	-0.063	-0.035	20.745	-0.318	-0.318	0.000	0.000	0.000	0.000
173	A	175	ARG	1	0.788	0.934	22.408	11.434	11.434	0.000	0.000	0.000	0.000
174	A	176	PRO	0	-0.029	-0.012	23.997	0.375	0.375	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.011	-0.014	17.809	-0.525	-0.525	0.000	0.000	0.000	0.000
176	A	178	ASN	0	0.011	0.001	18.627	0.856	0.856	0.000	0.000	0.000	0.000
177	A	179	THR	0	-0.004	-0.010	13.626	-0.923	-0.923	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.034	-0.026	9.452	1.332	1.332	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.027	0.003	9.116	-0.622	-0.622	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.734	-0.845	12.362	-17.378	-17.378	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.012	0.013	13.984	0.922	0.922	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.042	-0.035	9.662	0.331	0.331	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.831	0.895	13.055	15.785	15.785	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.058	0.035	16.098	0.724	0.724	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.027	-0.029	15.166	0.720	0.720	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.931	0.961	11.973	22.718	22.718	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.824	-0.882	16.911	-14.165	-14.165	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.023	0.007	19.879	0.986	0.986	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.029	-0.017	16.819	0.722	0.722	0.000	0.000	0.000	0.000
190	A	192	PRO	0	0.034	0.018	20.192	-0.264	-0.264	0.000	0.000	0.000	0.000
191	A	193	SER	0	0.050	0.011	19.575	-0.670	-0.670	0.000	0.000	0.000	0.000
192	A	194	TYR	0	0.037	0.012	19.841	-0.559	-0.559	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.784	-0.852	19.703	-14.863	-14.863	0.000	0.000	0.000	0.000
194	A	196	ILE	0	-0.034	-0.030	14.615	-0.712	-0.712	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.937	0.969	15.707	14.772	14.772	0.000	0.000	0.000	0.000
196	A	198	ARG	1	0.863	0.925	17.731	13.988	13.988	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.677	0.816	15.615	17.197	17.197	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.963	0.986	14.496	19.566	19.566	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.938	0.968	11.981	18.289	18.289	0.000	0.000	0.000	0.000
200	A	202	HIS	0	0.112	0.067	7.408	2.990	2.990	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.020	0.011	10.612	0.794	0.794	0.000	0.000	0.000	0.000
202	A	204	ALA	0	0.062	0.027	11.152	1.723	1.723	0.000	0.000	0.000	0.000
203	A	205	THR	0	-0.046	-0.048	11.173	-0.156	-0.156	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.853	0.933	12.430	15.863	15.863	0.000	0.000	0.000	0.000
205	A	207	THR	0	0.044	0.016	15.713	0.866	0.866	0.000	0.000	0.000	0.000
206	A	208	PHE	0	0.009	0.013	10.963	0.441	0.441	0.000	0.000	0.000	0.000
207	A	209	GLN	0	-0.042	-0.015	14.460	0.126	0.126	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.015	-0.019	16.323	0.732	0.732	0.000	0.000	0.000	0.000
209	A	211	ILE	0	0.013	0.005	17.692	0.774	0.774	0.000	0.000	0.000	0.000
210	A	212	ARG	1	0.849	0.902	14.862	18.423	18.423	0.000	0.000	0.000	0.000
211	A	213	ILE	0	0.001	0.007	18.253	0.644	0.644	0.000	0.000	0.000	0.000
212	A	214	TYR	0	-0.075	-0.062	21.187	0.517	0.517	0.000	0.000	0.000	0.000
213	A	215	VAL	0	-0.025	-0.006	20.347	0.505	0.505	0.000	0.000	0.000	0.000
214	A	216	ASN	0	-0.003	-0.009	18.707	0.704	0.704	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.944	0.981	22.595	10.843	10.843	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.741	-0.827	19.513	-15.493	-15.493	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.037	0.001	23.975	0.469	0.469	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.911	-0.955	26.209	-9.671	-9.671	0.000	0.000	0.000	0.000
219	A	221	ASN	0	0.085	0.012	25.911	0.761	0.761	0.000	0.000	0.000	0.000
220	A	222	LEU	0	-0.010	0.016	25.577	0.296	0.296	0.000	0.000	0.000	0.000
221	A	223	LYS	1	0.906	0.955	28.424	10.398	10.398	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.852	-0.912	31.726	-8.503	-8.503	0.000	0.000	0.000	0.000
223	A	225	PHE	0	0.022	0.014	29.822	0.226	0.226	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.009	-0.021	29.613	0.223	0.223	0.000	0.000	0.000	0.000
225	A	227	LYS	1	0.789	0.880	33.170	8.706	8.706	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.869	0.926	34.335	8.832	8.832	0.000	0.000	0.000	0.000
227	A	229	ALA	0	0.005	0.012	33.047	0.102	0.102	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.775	-0.854	34.982	-7.655	-7.655	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.871	-0.915	37.795	-7.235	-7.235	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.033	-0.020	34.308	0.142	0.142	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.032	0.000	33.907	-0.036	-0.036	0.000	0.000	0.000	0.000
232	A	234	ASN	0	-0.009	-0.016	37.717	0.321	0.321	0.000	0.000	0.000	0.000
233	A	235	PRO	0	0.006	-0.018	39.673	-0.144	-0.144	0.000	0.000	0.000	0.000
234	A	236	GLY	0	-0.004	0.008	40.134	0.029	0.029	0.000	0.000	0.000	0.000
235	A	237	GLY	0	0.011	0.016	36.583	-0.152	-0.152	0.000	0.000	0.000	0.000
236	A	238	ARG	1	0.765	0.859	32.193	8.534	8.534	0.000	0.000	0.000	0.000
237	A	239	ILE	0	0.009	0.008	30.039	-0.137	-0.137	0.000	0.000	0.000	0.000
238	A	240	VAL	0	-0.007	-0.012	25.407	0.020	0.020	0.000	0.000	0.000	0.000
239	A	241	VAL	0	0.017	-0.001	24.929	-0.164	-0.164	0.000	0.000	0.000	0.000
240	A	242	ILE	0	-0.008	0.004	19.310	0.036	0.036	0.000	0.000	0.000	0.000
241	A	243	SER	0	0.007	0.008	21.551	-0.222	-0.222	0.000	0.000	0.000	0.000
242	A	244	PHE	0	0.021	0.002	16.076	-0.405	-0.405	0.000	0.000	0.000	0.000
243	A	245	HIS	0	-0.007	-0.001	18.493	-0.409	-0.409	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.084	-0.069	21.228	0.423	0.423	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.036	-0.013	24.391	0.571	0.571	0.000	0.000	0.000	0.000
246	A	248	GLU	-1	-0.850	-0.932	21.859	-13.554	-13.554	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.777	-0.863	25.263	-10.880	-10.880	0.000	0.000	0.000	0.000
248	A	250	ARG	1	0.758	0.855	26.882	10.223	10.223	0.000	0.000	0.000	0.000
249	A	251	ILE	0	0.068	0.033	28.405	0.382	0.382	0.000	0.000	0.000	0.000
250	A	252	VAL	0	0.036	0.041	27.315	0.355	0.355	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.917	0.972	30.586	10.223	10.223	0.000	0.000	0.000	0.000
252	A	254	GLU	-1	-0.851	-0.920	32.553	-9.051	-9.051	0.000	0.000	0.000	0.000
253	A	255	THR	0	-0.006	-0.013	33.378	0.311	0.311	0.000	0.000	0.000	0.000
254	A	256	PHE	0	0.008	-0.016	30.417	0.254	0.254	0.000	0.000	0.000	0.000
255	A	257	ARG	1	0.826	0.914	35.271	8.849	8.849	0.000	0.000	0.000	0.000
256	A	258	ASN	0	-0.021	-0.020	38.401	0.344	0.344	0.000	0.000	0.000	0.000
257	A	259	SER	0	-0.008	-0.030	38.577	0.287	0.287	0.000	0.000	0.000	0.000
258	A	260	LYS	1	0.839	0.906	40.476	7.374	7.374	0.000	0.000	0.000	0.000
259	A	261	LYS	1	0.840	0.915	41.175	7.383	7.383	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.016	0.005	35.300	-0.102	-0.102	0.000	0.000	0.000	0.000
261	A	263	ARG	1	0.885	0.939	38.797	7.738	7.738	0.000	0.000	0.000	0.000
262	A	264	ILE	0	-0.030	-0.021	33.586	-0.203	-0.203	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.012	0.000	33.038	0.181	0.181	0.000	0.000	0.000	0.000
264	A	266	THR	0	-0.005	0.014	29.321	-0.097	-0.097	0.000	0.000	0.000	0.000
265	A	267	GLU	-1	-0.741	-0.856	32.136	-8.710	-8.710	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.875	0.940	30.501	9.674	9.674	0.000	0.000	0.000	0.000
267	A	269	PRO	0	-0.029	-0.007	25.897	0.104	0.104	0.000	0.000	0.000	0.000
268	A	270	VAL	0	0.062	0.040	24.655	-0.057	-0.057	0.000	0.000	0.000	0.000
269	A	271	ARG	1	0.794	0.882	21.160	13.390	13.390	0.000	0.000	0.000	0.000
270	A	272	PRO	0	0.049	0.025	17.649	0.346	0.346	0.000	0.000	0.000	0.000
271	A	273	SER	0	-0.009	-0.015	19.864	-0.063	-0.063	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.835	-0.921	17.850	-16.810	-16.810	0.000	0.000	0.000	0.000
273	A	275	GLU	-1	-0.883	-0.920	16.578	-14.675	-14.675	0.000	0.000	0.000	0.000
274	A	276	GLU	-1	-0.736	-0.869	14.868	-17.053	-17.053	0.000	0.000	0.000	0.000
275	A	277	ILE	0	-0.052	-0.023	13.548	-1.556	-1.556	0.000	0.000	0.000	0.000
276	A	278	ARG	1	0.738	0.845	11.243	16.017	16.017	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.948	-0.957	10.022	-19.255	-19.255	0.000	0.000	0.000	0.000
278	A	280	ASN	0	0.021	0.005	9.589	-2.668	-2.668	0.000	0.000	0.000	0.000
279	A	281	PRO	0	-0.034	-0.025	6.788	0.559	0.559	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.847	0.913	8.612	20.552	20.552	0.000	0.000	0.000	0.000
281	A	283	ALA	0	0.061	0.049	11.049	1.157	1.157	0.000	0.000	0.000	0.000
282	A	284	ARG	1	0.927	0.967	11.012	24.659	24.659	0.000	0.000	0.000	0.000
283	A	285	SER	0	-0.102	-0.070	14.476	-0.060	-0.060	0.000	0.000	0.000	0.000
284	A	286	GLY	0	0.062	0.054	17.452	0.787	0.787	0.000	0.000	0.000	0.000
285	A	287	ARG	1	0.813	0.913	19.148	13.763	13.763	0.000	0.000	0.000	0.000
286	A	288	LEU	0	0.073	0.054	22.948	-0.059	-0.059	0.000	0.000	0.000	0.000
287	A	289	ARG	1	0.719	0.805	24.461	10.820	10.820	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.060	0.016	27.882	-0.172	-0.172	0.000	0.000	0.000	0.000
289	A	291	ALA	0	-0.019	-0.009	30.506	0.166	0.166	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.785	-0.855	33.989	-7.887	-7.887	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.842	0.930	36.785	7.329	7.329	0.000	0.000	0.000	0.000
292	A	294	ILE	-1	-0.871	-0.924	39.332	-6.869	-6.869	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)