FMO DATABASE

FMODB ID: G4Q71

Calculation Name: 2QE6-A-Xray549

Preferred Name:

Target Type:

Ligand Name: s-adenosylmethionine | n1-phosphonohistidine | (4s)-2-methyl-2,4-pentanediol

Ligand 3-letter code: SAM | NEP | MPD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QE6

Chain ID: A

ChEMBL ID:

UniProt ID: Q47KX2

Base Structure: X-ray

Registration Date: 2025-10-12

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	266
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3596542.501048
FMO2-HF: Nuclear repulsion	3494685.263118
FMO2-HF: Total energy	-101857.23793
FMO2-MP2: Total energy	-102156.484133

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:8:SER)

Summations of interaction energy for fragment #1(A:8:SER)

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.
-74.728	-68.046	1.718	-3.822	-4.578	-0.019

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.910

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	10	TRP	0	-0.014	0.015	2.722	2.759	6.683	0.371	-2.081	-2.215	0.000
4	A	11	PRO	0	0.038	0.020	2.788	-7.379	-5.631	0.331	-1.031	-1.047	-0.010
5	A	12	PRO	0	0.015	-0.007	4.041	-7.966	-7.837	-0.001	-0.043	-0.086	0.000
6	A	13	PRO	0	0.018	-0.006	2.250	1.387	2.187	1.018	-0.658	-1.159	-0.009
7	A	14	GLY	0	-0.011	0.003	4.976	3.333	3.414	-0.001	-0.009	-0.071	0.000
8	A	15	LEU	0	-0.028	-0.007	8.057	3.283	3.283	0.000	0.000	0.000	0.000
9	A	16	ASP	-1	-0.863	-0.922	7.255	-28.352	-28.352	0.000	0.000	0.000	0.000
10	A	17	PHE	0	-0.027	-0.018	9.192	0.143	0.143	0.000	0.000	0.000	0.000
11	A	18	SER	0	-0.042	-0.023	11.442	1.685	1.685	0.000	0.000	0.000	0.000
12	A	19	LYS	1	0.906	0.957	13.052	18.121	18.121	0.000	0.000	0.000	0.000
13	A	20	PRO	0	0.006	0.022	14.520	-0.875	-0.875	0.000	0.000	0.000	0.000
14	A	21	THR	0	-0.063	-0.071	14.391	0.882	0.882	0.000	0.000	0.000	0.000
15	A	22	ILE	0	0.070	0.037	16.726	-0.282	-0.282	0.000	0.000	0.000	0.000
16	A	23	ALA	0	0.029	0.023	16.286	0.050	0.050	0.000	0.000	0.000	0.000
17	A	24	ARG	1	0.804	0.872	11.029	22.325	22.325	0.000	0.000	0.000	0.000
18	A	25	VAL	0	-0.015	-0.002	14.118	-0.309	-0.309	0.000	0.000	0.000	0.000
19	A	26	TYR	0	-0.006	0.004	16.588	0.373	0.373	0.000	0.000	0.000	0.000
20	A	27	ASP	-1	-0.767	-0.883	12.589	-19.531	-19.531	0.000	0.000	0.000	0.000
21	A	28	ALA	0	0.007	0.001	13.743	0.149	0.149	0.000	0.000	0.000	0.000
22	A	29	LEU	0	-0.112	-0.068	15.172	0.494	0.494	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.000	0.002	18.033	0.535	0.535	0.000	0.000	0.000	0.000
24	A	31	GLY	0	-0.040	0.001	16.233	0.308	0.308	0.000	0.000	0.000	0.000
25	A	32	GLY	0	0.004	0.013	13.911	-0.278	-0.278	0.000	0.000	0.000	0.000
26	A	33	LYS	1	0.839	0.905	8.257	24.854	24.854	0.000	0.000	0.000	0.000
27	A	34	ASP	-1	-0.821	-0.892	8.073	-26.621	-26.621	0.000	0.000	0.000	0.000
28	A	35	ASN	0	-0.002	-0.016	8.532	0.371	0.371	0.000	0.000	0.000	0.000
29	A	36	PHE	0	-0.005	-0.010	4.947	-2.496	-2.496	0.000	0.000	0.000	0.000
30	A	37	GLU	-1	-0.931	-0.973	8.648	-22.039	-22.039	0.000	0.000	0.000	0.000
31	A	38	ALA	0	0.034	0.016	10.857	1.727	1.727	0.000	0.000	0.000	0.000
32	A	39	ASP	-1	-0.771	-0.899	11.500	-20.363	-20.363	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.896	0.942	7.744	27.636	27.636	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.038	0.029	14.214	1.128	1.128	0.000	0.000	0.000	0.000
35	A	42	LEU	0	-0.003	0.001	16.609	1.048	1.048	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.034	0.016	16.982	0.898	0.898	0.000	0.000	0.000	0.000
37	A	44	ASP	-1	-0.889	-0.937	17.318	-14.978	-14.978	0.000	0.000	0.000	0.000
38	A	45	TYR	0	-0.060	-0.039	19.924	0.894	0.894	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.016	0.002	21.914	0.669	0.669	0.000	0.000	0.000	0.000
40	A	47	CYS	0	-0.024	-0.019	21.675	0.545	0.545	0.000	0.000	0.000	0.000
41	A	48	LYS	1	0.840	0.939	24.100	12.038	12.038	0.000	0.000	0.000	0.000
42	A	49	HIS	0	-0.050	-0.033	25.983	0.258	0.258	0.000	0.000	0.000	0.000
43	A	50	ILE	0	-0.043	-0.006	27.030	0.443	0.443	0.000	0.000	0.000	0.000
44	A	51	PRO	0	0.014	-0.003	27.810	-0.273	-0.273	0.000	0.000	0.000	0.000
45	A	52	GLY	0	0.065	0.029	28.600	0.153	0.153	0.000	0.000	0.000	0.000
46	A	53	LEU	0	0.001	0.008	23.496	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	54	LYS	1	0.944	0.970	18.470	14.343	14.343	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.867	-0.922	23.775	-10.525	-10.525	0.000	0.000	0.000	0.000
49	A	56	SER	0	-0.039	-0.021	26.499	0.080	0.080	0.000	0.000	0.000	0.000
50	A	57	ALA	0	-0.013	-0.011	22.437	0.054	0.054	0.000	0.000	0.000	0.000
51	A	58	ILE	0	0.061	0.021	23.418	-0.170	-0.170	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.771	-0.891	25.437	-9.261	-9.261	0.000	0.000	0.000	0.000
53	A	60	ASN	0	-0.048	-0.007	25.173	0.532	0.532	0.000	0.000	0.000	0.000
54	A	61	ARG	1	0.884	0.946	22.446	12.440	12.440	0.000	0.000	0.000	0.000
55	A	62	LYS	1	0.831	0.896	26.094	9.595	9.595	0.000	0.000	0.000	0.000
56	A	63	VAL	0	0.000	0.001	29.276	0.205	0.205	0.000	0.000	0.000	0.000
57	A	64	LEU	0	-0.013	0.009	25.533	0.204	0.204	0.000	0.000	0.000	0.000
58	A	65	VAL	0	-0.002	-0.005	27.578	0.176	0.176	0.000	0.000	0.000	0.000
59	A	66	ARG	1	0.809	0.904	30.130	8.843	8.843	0.000	0.000	0.000	0.000
60	A	67	GLY	0	0.022	0.010	33.063	0.260	0.260	0.000	0.000	0.000	0.000
61	A	68	VAL	0	-0.008	-0.016	29.569	0.188	0.188	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.853	0.920	32.874	8.598	8.598	0.000	0.000	0.000	0.000
63	A	70	PHE	0	-0.053	-0.018	34.848	0.195	0.195	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.005	-0.009	34.352	0.153	0.153	0.000	0.000	0.000	0.000
65	A	72	ALA	0	-0.008	0.003	34.567	0.137	0.137	0.000	0.000	0.000	0.000
66	A	73	GLY	0	0.015	0.007	36.710	0.097	0.097	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.897	-0.943	39.309	-6.935	-6.935	0.000	0.000	0.000	0.000
68	A	75	ALA	0	-0.035	-0.014	40.378	0.178	0.178	0.000	0.000	0.000	0.000
69	A	76	GLY	0	0.006	0.015	41.129	0.058	0.058	0.000	0.000	0.000	0.000
70	A	77	ILE	0	-0.041	-0.019	36.657	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	78	SER	0	0.031	0.007	36.851	-0.180	-0.180	0.000	0.000	0.000	0.000
72	A	79	GLN	0	-0.053	-0.034	34.708	-0.232	-0.232	0.000	0.000	0.000	0.000
73	A	80	PHE	0	0.024	0.011	31.069	0.115	0.115	0.000	0.000	0.000	0.000
74	A	81	LEU	0	0.007	0.005	29.445	-0.236	-0.236	0.000	0.000	0.000	0.000
75	A	82	ASP	-1	-0.833	-0.907	26.136	-11.049	-11.049	0.000	0.000	0.000	0.000
76	A	83	LEU	0	0.000	-0.007	25.990	-0.512	-0.512	0.000	0.000	0.000	0.000
77	A	84	GLY	0	0.006	-0.015	23.494	0.193	0.193	0.000	0.000	0.000	0.000
78	A	85	SER	0	-0.014	-0.004	20.719	-0.070	-0.070	0.000	0.000	0.000	0.000
79	A	86	GLY	0	-0.003	0.005	19.089	-0.053	-0.053	0.000	0.000	0.000	0.000
80	A	87	LEU	0	-0.072	-0.047	12.915	-0.168	-0.168	0.000	0.000	0.000	0.000
81	A	88	PRO	0	-0.045	-0.011	14.825	0.562	0.562	0.000	0.000	0.000	0.000
82	A	89	THR	0	-0.008	-0.024	16.427	-0.442	-0.442	0.000	0.000	0.000	0.000
83	A	90	VAL	0	-0.008	-0.017	18.980	-0.088	-0.088	0.000	0.000	0.000	0.000
84	A	91	GLN	0	0.008	0.014	21.108	0.494	0.494	0.000	0.000	0.000	0.000
85	A	92	ASN	0	-0.060	-0.031	20.385	-0.250	-0.250	0.000	0.000	0.000	0.000
86	A	93	THR	0	0.065	-0.003	24.074	0.323	0.323	0.000	0.000	0.000	0.000
87	A	94	HIS	0	0.055	0.044	22.825	0.380	0.380	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.821	-0.890	22.715	-12.399	-12.399	0.000	0.000	0.000	0.000
89	A	96	VAL	0	-0.013	-0.004	27.465	0.346	0.346	0.000	0.000	0.000	0.000
90	A	97	ALA	0	0.034	0.022	29.875	0.351	0.351	0.000	0.000	0.000	0.000
91	A	98	GLN	0	-0.039	-0.041	28.791	0.198	0.198	0.000	0.000	0.000	0.000
92	A	99	SER	0	-0.126	-0.068	31.272	0.255	0.255	0.000	0.000	0.000	0.000
93	A	100	VAL	0	-0.045	-0.024	33.088	0.235	0.235	0.000	0.000	0.000	0.000
94	A	101	ASN	0	-0.036	-0.016	35.404	0.250	0.250	0.000	0.000	0.000	0.000
95	A	102	PRO	0	0.017	0.002	34.412	-0.212	-0.212	0.000	0.000	0.000	0.000
96	A	103	ASP	-1	-0.927	-0.950	34.408	-8.239	-8.239	0.000	0.000	0.000	0.000
97	A	104	ALA	0	-0.075	-0.033	33.549	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	105	ARG	1	0.853	0.923	31.722	8.294	8.294	0.000	0.000	0.000	0.000
99	A	106	VAL	0	-0.014	-0.008	27.228	0.150	0.150	0.000	0.000	0.000	0.000
100	A	107	VAL	0	-0.022	-0.011	27.219	-0.320	-0.320	0.000	0.000	0.000	0.000
101	A	108	TYR	0	-0.006	-0.019	22.793	0.168	0.168	0.000	0.000	0.000	0.000
102	A	109	VAL	0	-0.002	-0.005	23.848	-0.186	-0.186	0.000	0.000	0.000	0.000
103	A	110	ASP	-1	-0.798	-0.892	19.675	-14.439	-14.439	0.000	0.000	0.000	0.000
104	A	111	ILE	0	0.041	0.012	20.275	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	112	ASP	-1	-0.754	-0.839	14.308	-20.642	-20.642	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.031	0.013	14.276	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	114	MET	0	-0.046	0.002	8.743	-0.730	-0.730	0.000	0.000	0.000	0.000
108	A	115	VAL	0	0.040	0.026	13.007	-0.437	-0.437	0.000	0.000	0.000	0.000
109	A	116	LEU	0	0.007	0.018	16.053	0.260	0.260	0.000	0.000	0.000	0.000
110	A	117	THR	0	-0.063	-0.048	11.421	-0.234	-0.234	0.000	0.000	0.000	0.000
111	A	118	HIS	1	0.830	0.892	12.336	20.358	20.358	0.000	0.000	0.000	0.000
112	A	119	GLY	0	0.081	0.035	13.824	0.450	0.450	0.000	0.000	0.000	0.000
113	A	120	ARG	1	0.860	0.913	17.610	14.276	14.276	0.000	0.000	0.000	0.000
114	A	121	ALA	0	-0.011	0.001	15.263	0.550	0.550	0.000	0.000	0.000	0.000
115	A	122	LEU	0	-0.027	-0.022	16.297	0.491	0.491	0.000	0.000	0.000	0.000
116	A	123	LEU	0	0.056	0.024	18.871	0.537	0.537	0.000	0.000	0.000	0.000
117	A	124	ALA	0	-0.042	-0.011	21.423	0.559	0.559	0.000	0.000	0.000	0.000
118	A	125	LYS	1	0.786	0.891	20.178	14.591	14.591	0.000	0.000	0.000	0.000
119	A	126	ASP	-1	-0.750	-0.841	25.171	-10.481	-10.481	0.000	0.000	0.000	0.000
120	A	127	PRO	0	-0.033	-0.010	27.316	-0.148	-0.148	0.000	0.000	0.000	0.000
121	A	128	ASN	0	0.005	-0.002	30.032	0.178	0.178	0.000	0.000	0.000	0.000
122	A	129	THR	0	-0.009	-0.034	24.906	0.151	0.151	0.000	0.000	0.000	0.000
123	A	130	ALA	0	-0.064	-0.022	25.045	-0.266	-0.266	0.000	0.000	0.000	0.000
124	A	131	VAL	0	0.017	0.012	19.908	-0.085	-0.085	0.000	0.000	0.000	0.000
125	A	132	PHE	0	-0.034	-0.011	22.190	-0.331	-0.331	0.000	0.000	0.000	0.000
126	A	133	THR	0	0.008	0.002	19.234	-0.180	-0.180	0.000	0.000	0.000	0.000
127	A	134	ALA	0	0.002	-0.007	21.859	0.329	0.329	0.000	0.000	0.000	0.000
128	A	135	ASP	-1	-0.795	-0.869	24.485	-11.437	-11.437	0.000	0.000	0.000	0.000
129	A	136	VAL	0	0.058	0.025	26.068	0.348	0.348	0.000	0.000	0.000	0.000
130	A	137	ARG	1	0.845	0.906	26.969	11.256	11.256	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.879	-0.931	30.408	-9.293	-9.293	0.000	0.000	0.000	0.000
132	A	139	PRO	0	0.036	0.015	31.861	-0.149	-0.149	0.000	0.000	0.000	0.000
133	A	140	GLU	-1	-0.841	-0.914	33.906	-8.507	-8.507	0.000	0.000	0.000	0.000
134	A	141	TYR	0	-0.026	-0.006	27.582	-0.091	-0.091	0.000	0.000	0.000	0.000
135	A	142	ILE	0	-0.012	-0.007	28.065	-0.076	-0.076	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.014	-0.010	31.326	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	144	ASN	0	-0.075	-0.054	34.120	0.380	0.380	0.000	0.000	0.000	0.000
138	A	145	HIS	0	0.032	0.042	26.523	0.262	0.262	0.000	0.000	0.000	0.000
139	A	146	PRO	0	-0.021	-0.016	29.607	0.184	0.184	0.000	0.000	0.000	0.000
140	A	147	ASP	-1	-0.805	-0.913	26.225	-11.586	-11.586	0.000	0.000	0.000	0.000
141	A	148	VAL	0	0.016	0.023	29.717	0.071	0.071	0.000	0.000	0.000	0.000
142	A	149	ARG	1	0.926	0.957	32.034	8.774	8.774	0.000	0.000	0.000	0.000
143	A	150	ARG	1	0.799	0.908	27.944	10.817	10.817	0.000	0.000	0.000	0.000
144	A	151	MET	0	-0.058	-0.001	29.273	0.131	0.131	0.000	0.000	0.000	0.000
145	A	152	ILE	0	-0.021	-0.004	32.056	0.137	0.137	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.775	-0.837	35.918	-7.260	-7.260	0.000	0.000	0.000	0.000
147	A	154	PHE	0	0.052	0.005	35.018	0.048	0.048	0.000	0.000	0.000	0.000
148	A	155	SER	0	-0.086	-0.056	40.644	0.191	0.191	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.815	0.885	42.679	7.289	7.289	0.000	0.000	0.000	0.000
150	A	157	PRO	0	0.005	0.007	41.718	-0.141	-0.141	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.015	0.011	36.680	-0.127	-0.127	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.025	0.016	34.908	0.184	0.184	0.000	0.000	0.000	0.000
153	A	160	ILE	0	-0.030	-0.005	32.482	-0.265	-0.265	0.000	0.000	0.000	0.000
154	A	161	MET	0	-0.023	-0.004	28.361	0.267	0.267	0.000	0.000	0.000	0.000
155	A	162	LEU	0	0.031	0.009	29.214	-0.220	-0.220	0.000	0.000	0.000	0.000
156	A	163	VAL	0	-0.004	0.001	27.336	0.110	0.110	0.000	0.000	0.000	0.000
157	A	164	GLY	0	-0.006	0.002	25.833	-0.424	-0.424	0.000	0.000	0.000	0.000
158	A	165	MET	0	-0.042	-0.009	25.010	-0.417	-0.417	0.000	0.000	0.000	0.000
159	A	166	LEU	0	0.063	0.034	27.578	0.018	0.018	0.000	0.000	0.000	0.000
160	A	167	HIS	0	-0.003	0.012	25.796	0.483	0.483	0.000	0.000	0.000	0.000
161	A	168	TYR	0	0.008	-0.023	23.692	-0.203	-0.203	0.000	0.000	0.000	0.000
162	A	169	LEU	0	0.000	0.017	28.197	-0.067	-0.067	0.000	0.000	0.000	0.000
163	A	170	SER	0	0.035	0.004	31.380	0.118	0.118	0.000	0.000	0.000	0.000
164	A	171	PRO	0	-0.018	-0.037	33.412	0.114	0.114	0.000	0.000	0.000	0.000
165	A	172	ASP	-1	-0.872	-0.902	35.599	-8.530	-8.530	0.000	0.000	0.000	0.000
166	A	173	VAL	0	-0.043	-0.021	32.623	0.028	0.028	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.033	-0.008	35.086	0.028	0.028	0.000	0.000	0.000	0.000
168	A	175	ASP	-1	-0.749	-0.843	36.270	-7.433	-7.433	0.000	0.000	0.000	0.000
169	A	176	ARG	1	0.827	0.916	34.447	8.724	8.724	0.000	0.000	0.000	0.000
170	A	177	VAL	0	-0.052	-0.018	32.395	0.003	0.003	0.000	0.000	0.000	0.000
171	A	178	VAL	0	0.029	0.002	34.846	-0.087	-0.087	0.000	0.000	0.000	0.000
172	A	179	GLY	0	0.005	0.012	36.810	0.100	0.100	0.000	0.000	0.000	0.000
173	A	180	ALA	0	0.049	0.018	37.290	0.077	0.077	0.000	0.000	0.000	0.000
174	A	181	TYR	0	-0.039	-0.047	31.324	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.914	0.968	37.120	7.507	7.507	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.905	-0.955	40.275	-7.038	-7.038	0.000	0.000	0.000	0.000
177	A	184	ALA	0	-0.056	-0.034	38.744	0.145	0.145	0.000	0.000	0.000	0.000
178	A	185	LEU	0	-0.030	0.000	37.559	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	186	ALA	0	0.058	0.048	41.319	0.190	0.190	0.000	0.000	0.000	0.000
180	A	187	PRO	0	0.035	0.005	43.924	-0.107	-0.107	0.000	0.000	0.000	0.000
181	A	188	GLY	0	-0.045	-0.020	45.397	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	189	SER	0	-0.029	-0.019	40.183	-0.153	-0.153	0.000	0.000	0.000	0.000
183	A	190	TYR	0	-0.015	-0.016	38.400	0.166	0.166	0.000	0.000	0.000	0.000
184	A	191	LEU	0	-0.008	0.006	35.186	-0.182	-0.182	0.000	0.000	0.000	0.000
185	A	192	PHE	0	0.014	0.000	31.784	0.144	0.144	0.000	0.000	0.000	0.000
186	A	193	MET	0	-0.036	-0.002	32.509	-0.345	-0.345	0.000	0.000	0.000	0.000
187	A	194	THR	0	0.017	-0.009	29.313	0.133	0.133	0.000	0.000	0.000	0.000
188	A	195	SER	0	-0.022	-0.023	30.859	-0.243	-0.243	0.000	0.000	0.000	0.000
189	A	196	LEU	0	-0.035	-0.004	29.109	0.117	0.117	0.000	0.000	0.000	0.000
190	A	197	VAL	0	0.005	0.006	31.389	0.129	0.129	0.000	0.000	0.000	0.000
191	A	198	ASP	-1	-0.881	-0.936	35.090	-7.929	-7.929	0.000	0.000	0.000	0.000
192	A	199	THR	0	0.043	-0.010	37.720	0.098	0.098	0.000	0.000	0.000	0.000
193	A	200	GLY	0	0.024	0.021	40.087	0.164	0.164	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.013	0.005	36.961	0.040	0.040	0.000	0.000	0.000	0.000
195	A	202	PRO	0	-0.009	-0.013	36.750	-0.211	-0.211	0.000	0.000	0.000	0.000
196	A	203	ALA	0	-0.028	-0.028	32.019	-0.195	-0.195	0.000	0.000	0.000	0.000
197	A	204	GLN	0	0.056	0.035	31.841	-0.218	-0.218	0.000	0.000	0.000	0.000
198	A	205	GLN	0	0.046	-0.008	32.308	-0.474	-0.474	0.000	0.000	0.000	0.000
199	A	206	LYS	1	0.888	0.965	30.708	9.150	9.150	0.000	0.000	0.000	0.000
200	A	207	LEU	0	0.046	0.018	25.655	-0.312	-0.312	0.000	0.000	0.000	0.000
201	A	208	ALA	0	0.011	0.032	28.004	-0.412	-0.412	0.000	0.000	0.000	0.000
202	A	209	ARG	1	0.846	0.902	29.157	9.081	9.081	0.000	0.000	0.000	0.000
203	A	210	ILE	0	-0.014	-0.013	24.692	-0.245	-0.245	0.000	0.000	0.000	0.000
204	A	211	THR	0	-0.021	-0.023	23.974	-0.611	-0.611	0.000	0.000	0.000	0.000
205	A	212	ARG	1	0.891	0.946	24.905	9.593	9.593	0.000	0.000	0.000	0.000
206	A	213	GLU	-1	-0.842	-0.906	26.900	-10.225	-10.225	0.000	0.000	0.000	0.000
207	A	214	ASN	0	-0.099	-0.056	21.399	-0.611	-0.611	0.000	0.000	0.000	0.000
208	A	215	LEU	0	-0.047	-0.026	18.840	-0.782	-0.782	0.000	0.000	0.000	0.000
209	A	216	GLY	0	-0.010	0.021	22.470	-0.061	-0.061	0.000	0.000	0.000	0.000
210	A	217	GLU	-1	-0.835	-0.919	25.518	-9.770	-9.770	0.000	0.000	0.000	0.000
211	A	218	GLY	0	-0.002	-0.021	26.325	-0.410	-0.410	0.000	0.000	0.000	0.000
212	A	219	TRP	0	-0.125	-0.064	28.719	0.402	0.402	0.000	0.000	0.000	0.000
213	A	220	ALA	0	0.017	0.011	32.251	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	221	ARG	1	0.835	0.922	33.239	8.883	8.883	0.000	0.000	0.000	0.000
215	A	222	THR	0	0.019	-0.002	37.041	-0.113	-0.113	0.000	0.000	0.000	0.000
216	A	223	PRO	0	0.059	0.015	39.790	-0.109	-0.109	0.000	0.000	0.000	0.000
217	A	224	GLU	-1	-0.793	-0.874	41.001	-6.977	-6.977	0.000	0.000	0.000	0.000
218	A	225	GLU	-1	-0.894	-0.960	39.763	-7.300	-7.300	0.000	0.000	0.000	0.000
219	A	226	ILE	0	-0.078	-0.031	36.051	-0.180	-0.180	0.000	0.000	0.000	0.000
220	A	227	GLU	-1	-0.921	-0.972	38.894	-6.948	-6.948	0.000	0.000	0.000	0.000
221	A	228	ARG	1	0.775	0.876	41.652	7.225	7.225	0.000	0.000	0.000	0.000
222	A	229	GLN	0	-0.036	-0.031	37.712	0.007	0.007	0.000	0.000	0.000	0.000
223	A	230	PHE	0	-0.014	-0.013	37.138	-0.140	-0.140	0.000	0.000	0.000	0.000
224	A	231	GLY	0	-0.021	-0.003	41.353	0.048	0.048	0.000	0.000	0.000	0.000
225	A	232	ASP	-1	-0.921	-0.961	44.552	-6.345	-6.345	0.000	0.000	0.000	0.000
226	A	233	PHE	0	-0.120	-0.059	40.232	0.052	0.052	0.000	0.000	0.000	0.000
227	A	234	GLU	-1	-0.825	-0.897	44.802	-6.189	-6.189	0.000	0.000	0.000	0.000
228	A	235	LEU	0	0.020	0.007	41.453	-0.125	-0.125	0.000	0.000	0.000	0.000
229	A	236	VAL	0	-0.045	-0.017	41.282	0.166	0.166	0.000	0.000	0.000	0.000
230	A	237	GLU	-1	-0.866	-0.919	42.892	-6.586	-6.586	0.000	0.000	0.000	0.000
231	A	238	PRO	0	-0.058	-0.030	40.819	-0.130	-0.130	0.000	0.000	0.000	0.000
232	A	239	GLY	0	0.036	0.010	42.962	0.064	0.064	0.000	0.000	0.000	0.000
233	A	240	VAL	0	-0.034	-0.028	38.458	-0.227	-0.227	0.000	0.000	0.000	0.000
234	A	241	VAL	0	0.019	0.014	38.431	0.134	0.134	0.000	0.000	0.000	0.000
235	A	242	TYR	0	0.050	0.021	36.193	-0.247	-0.247	0.000	0.000	0.000	0.000
236	A	243	THR	0	0.006	0.001	30.860	0.151	0.151	0.000	0.000	0.000	0.000
237	A	244	ALA	0	0.065	0.033	33.791	0.008	0.008	0.000	0.000	0.000	0.000
238	A	245	LEU	0	-0.002	-0.001	34.826	0.119	0.119	0.000	0.000	0.000	0.000
239	A	246	TRP	0	0.010	0.009	36.007	0.114	0.114	0.000	0.000	0.000	0.000
240	A	247	ARG	1	0.816	0.898	36.835	6.996	6.996	0.000	0.000	0.000	0.000
241	A	248	PRO	0	0.010	0.022	37.093	-0.175	-0.175	0.000	0.000	0.000	0.000
242	A	249	ASP	-1	-0.821	-0.912	35.382	-8.330	-8.330	0.000	0.000	0.000	0.000
243	A	250	GLU	-1	-0.895	-0.930	33.537	-8.909	-8.909	0.000	0.000	0.000	0.000
244	A	251	PRO	0	-0.056	-0.044	37.735	0.078	0.078	0.000	0.000	0.000	0.000
245	A	252	VAL	0	0.021	0.018	37.560	-0.117	-0.117	0.000	0.000	0.000	0.000
246	A	253	ASP	-1	-0.877	-0.947	39.931	-6.664	-6.664	0.000	0.000	0.000	0.000
247	A	254	PRO	0	-0.040	-0.027	41.220	-0.156	-0.156	0.000	0.000	0.000	0.000
248	A	255	ASP	-1	-0.910	-0.954	42.434	-6.566	-6.566	0.000	0.000	0.000	0.000
249	A	256	ASN	0	-0.114	-0.051	42.081	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	257	LEU	0	-0.001	0.022	37.103	-0.187	-0.187	0.000	0.000	0.000	0.000
251	A	258	SER	0	-0.048	-0.063	33.835	-0.049	-0.049	0.000	0.000	0.000	0.000
252	A	259	PRO	0	-0.009	-0.028	33.276	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	260	GLY	0	0.014	0.009	30.687	-0.086	-0.086	0.000	0.000	0.000	0.000
254	A	261	GLU	-1	-0.811	-0.870	31.270	-8.616	-8.616	0.000	0.000	0.000	0.000
255	A	262	GLN	0	-0.019	-0.016	33.385	0.262	0.262	0.000	0.000	0.000	0.000
256	A	263	LEU	0	-0.043	-0.016	28.836	0.051	0.051	0.000	0.000	0.000	0.000
257	A	264	GLY	0	0.020	-0.003	31.607	-0.109	-0.109	0.000	0.000	0.000	0.000
258	A	265	MET	0	-0.041	0.004	32.588	0.191	0.191	0.000	0.000	0.000	0.000
259	A	266	ALA	0	0.013	-0.009	33.408	-0.304	-0.304	0.000	0.000	0.000	0.000
260	A	267	GLY	0	0.051	0.031	34.971	0.253	0.253	0.000	0.000	0.000	0.000
261	A	268	ILE	0	-0.016	-0.002	35.479	-0.220	-0.220	0.000	0.000	0.000	0.000
262	A	269	GLY	0	0.042	0.029	38.572	0.211	0.211	0.000	0.000	0.000	0.000
263	A	270	ARG	1	0.867	0.924	40.699	6.327	6.327	0.000	0.000	0.000	0.000
264	A	271	LYS	1	0.814	0.913	43.174	7.229	7.229	0.000	0.000	0.000	0.000
265	A	272	LYS	1	0.855	0.914	44.850	6.156	6.156	0.000	0.000	0.000	0.000
266	A	273	ALA	-1	-0.908	-0.947	48.583	-6.042	-6.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)