FMO DATABASE

FMODB ID: 2RG9R

Calculation Name: 4OBM-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pentaethylene glycol | tetraethylene glycol

Ligand 3-letter code: 1PE | PG4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4OBM

Chain ID: A

ChEMBL ID:

UniProt ID: B0MNI4

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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3326549.827542
FMO2-HF: Nuclear repulsion	3225546.481124
FMO2-HF: Total energy	-101003.346418
FMO2-MP2: Total energy	-101298.241916

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:24:LYS)

Summations of interaction energy for fragment #1(A:24: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.
-94.811	-93.209	-0.014	-0.621	-0.967	-0.003

Interaction energy analysis for fragmet #1(A:24:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.757 / q_NPA : 1.855

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	26	ALA	0	0.006	0.002	3.431	4.687	6.289	-0.014	-0.621	-0.967	-0.003
4	A	27	THR	0	0.001	0.003	6.676	6.140	6.140	0.000	0.000	0.000	0.000
5	A	28	VAL	0	-0.021	-0.011	9.028	2.379	2.379	0.000	0.000	0.000	0.000
6	A	29	ASN	0	0.001	-0.005	12.085	1.148	1.148	0.000	0.000	0.000	0.000
7	A	30	VAL	0	0.010	0.007	15.425	0.410	0.410	0.000	0.000	0.000	0.000
8	A	31	SER	0	-0.006	0.013	19.127	0.230	0.230	0.000	0.000	0.000	0.000
9	A	32	GLN	0	0.061	0.028	22.114	1.118	1.118	0.000	0.000	0.000	0.000
10	A	33	ASN	0	0.007	-0.018	24.727	0.129	0.129	0.000	0.000	0.000	0.000
11	A	34	GLN	0	-0.030	-0.006	27.726	0.108	0.108	0.000	0.000	0.000	0.000
12	A	35	THR	0	-0.005	-0.012	30.019	0.623	0.623	0.000	0.000	0.000	0.000
13	A	36	ALA	0	-0.041	-0.008	30.854	0.497	0.497	0.000	0.000	0.000	0.000
14	A	37	ILE	0	0.003	0.007	32.833	0.154	0.154	0.000	0.000	0.000	0.000
15	A	38	PHE	0	0.010	0.004	31.608	-0.452	-0.452	0.000	0.000	0.000	0.000
16	A	39	THR	0	-0.003	-0.022	30.903	0.549	0.549	0.000	0.000	0.000	0.000
17	A	40	PRO	0	-0.043	0.006	30.443	-0.628	-0.628	0.000	0.000	0.000	0.000
18	A	41	ASP	-1	-0.808	-0.868	25.348	-22.780	-22.780	0.000	0.000	0.000	0.000
19	A	42	SER	0	0.040	0.001	23.739	0.454	0.454	0.000	0.000	0.000	0.000
20	A	43	THR	0	-0.099	-0.054	24.198	0.316	0.316	0.000	0.000	0.000	0.000
21	A	44	TYR	0	-0.005	-0.015	26.718	0.592	0.592	0.000	0.000	0.000	0.000
22	A	45	ASP	-1	-0.803	-0.896	28.183	-19.746	-19.746	0.000	0.000	0.000	0.000
23	A	46	PHE	0	-0.048	-0.030	30.583	-0.159	-0.159	0.000	0.000	0.000	0.000
24	A	47	SER	0	0.050	0.024	32.673	0.210	0.210	0.000	0.000	0.000	0.000
25	A	48	VAL	0	-0.009	0.012	34.842	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	49	LEU	0	-0.036	-0.010	38.293	0.095	0.095	0.000	0.000	0.000	0.000
27	A	50	MET	0	-0.007	0.000	40.577	0.215	0.215	0.000	0.000	0.000	0.000
28	A	51	THR	0	-0.037	-0.047	44.153	0.048	0.048	0.000	0.000	0.000	0.000
29	A	52	LEU	0	0.006	0.011	47.124	0.112	0.112	0.000	0.000	0.000	0.000
30	A	53	SER	0	0.028	0.012	50.938	0.094	0.094	0.000	0.000	0.000	0.000
31	A	54	ALA	0	0.016	0.007	53.751	0.051	0.051	0.000	0.000	0.000	0.000
32	A	55	ASP	-1	-0.808	-0.907	56.876	-10.343	-10.343	0.000	0.000	0.000	0.000
33	A	56	ASN	0	0.035	-0.004	54.741	-0.318	-0.318	0.000	0.000	0.000	0.000
34	A	57	ASP	-1	-0.951	-0.946	54.977	-10.505	-10.505	0.000	0.000	0.000	0.000
35	A	58	LYS	1	0.771	0.871	55.790	10.322	10.322	0.000	0.000	0.000	0.000
36	A	59	THR	0	-0.016	-0.034	50.368	-0.092	-0.092	0.000	0.000	0.000	0.000
37	A	60	PRO	0	-0.051	-0.023	48.549	0.193	0.193	0.000	0.000	0.000	0.000
38	A	61	ASP	-1	-0.830	-0.902	51.093	-11.281	-11.281	0.000	0.000	0.000	0.000
39	A	62	LYS	1	0.860	0.941	49.672	11.471	11.471	0.000	0.000	0.000	0.000
40	A	63	TYR	0	0.054	0.002	44.423	-0.127	-0.127	0.000	0.000	0.000	0.000
41	A	64	MET	0	-0.009	-0.002	43.123	0.053	0.053	0.000	0.000	0.000	0.000
42	A	65	THR	0	0.009	0.021	37.915	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	66	ILE	0	-0.015	-0.001	39.280	0.104	0.104	0.000	0.000	0.000	0.000
44	A	67	THR	0	0.017	-0.015	32.884	-0.156	-0.156	0.000	0.000	0.000	0.000
45	A	68	TYR	0	-0.074	-0.039	33.813	0.033	0.033	0.000	0.000	0.000	0.000
46	A	69	ILE	0	0.023	0.008	30.461	-0.589	-0.589	0.000	0.000	0.000	0.000
47	A	70	ALA	0	0.053	0.018	30.621	0.342	0.342	0.000	0.000	0.000	0.000
48	A	71	LYS	1	0.923	0.961	26.969	21.440	21.440	0.000	0.000	0.000	0.000
49	A	72	ASN	0	-0.031	-0.030	30.444	-0.530	-0.530	0.000	0.000	0.000	0.000
50	A	73	ASN	0	-0.005	0.017	33.494	0.749	0.749	0.000	0.000	0.000	0.000
51	A	74	THR	0	-0.041	-0.033	35.590	0.590	0.590	0.000	0.000	0.000	0.000
52	A	75	PHE	0	-0.005	-0.004	36.380	-0.503	-0.503	0.000	0.000	0.000	0.000
53	A	76	VAL	0	0.026	0.016	35.434	0.405	0.405	0.000	0.000	0.000	0.000
54	A	77	LEU	0	-0.002	-0.012	38.335	-0.056	-0.056	0.000	0.000	0.000	0.000
55	A	78	MET	0	-0.016	-0.011	37.059	-0.236	-0.236	0.000	0.000	0.000	0.000
56	A	79	PRO	0	-0.050	-0.008	41.114	0.027	0.027	0.000	0.000	0.000	0.000
57	A	80	TYR	0	0.023	-0.014	38.283	-0.184	-0.184	0.000	0.000	0.000	0.000
58	A	81	LEU	0	0.021	0.005	45.096	0.196	0.196	0.000	0.000	0.000	0.000
59	A	82	PRO	0	-0.012	0.008	47.422	-0.225	-0.225	0.000	0.000	0.000	0.000
60	A	83	ASN	0	0.000	-0.021	49.049	-0.206	-0.206	0.000	0.000	0.000	0.000
61	A	84	ALA	0	0.006	0.010	44.838	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	85	VAL	0	0.028	0.016	43.475	-0.080	-0.080	0.000	0.000	0.000	0.000
63	A	86	ILE	0	0.007	-0.009	38.530	-0.127	-0.127	0.000	0.000	0.000	0.000
64	A	87	ASP	-1	-0.859	-0.937	38.408	-14.883	-14.883	0.000	0.000	0.000	0.000
65	A	88	GLY	0	-0.023	-0.007	39.432	-0.228	-0.228	0.000	0.000	0.000	0.000
66	A	89	GLY	0	-0.049	-0.017	42.132	0.181	0.181	0.000	0.000	0.000	0.000
67	A	90	ASN	0	-0.046	-0.019	44.164	0.410	0.410	0.000	0.000	0.000	0.000
68	A	91	THR	0	0.013	-0.010	44.804	-0.205	-0.205	0.000	0.000	0.000	0.000
69	A	92	ILE	0	-0.035	-0.018	42.151	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	93	LYS	1	0.849	0.911	45.524	11.322	11.322	0.000	0.000	0.000	0.000
71	A	94	GLN	0	0.029	0.030	48.323	-0.085	-0.085	0.000	0.000	0.000	0.000
72	A	95	ILE	0	0.024	0.016	42.007	0.015	0.015	0.000	0.000	0.000	0.000
73	A	96	CYS	0	-0.063	-0.023	45.405	-0.110	-0.110	0.000	0.000	0.000	0.000
74	A	97	GLU	-1	-0.856	-0.902	46.541	-11.585	-11.585	0.000	0.000	0.000	0.000
75	A	98	GLN	0	-0.053	-0.022	46.713	-0.160	-0.160	0.000	0.000	0.000	0.000
76	A	99	SER	0	-0.069	-0.047	42.732	-0.141	-0.141	0.000	0.000	0.000	0.000
77	A	100	GLY	0	0.023	0.034	43.395	-0.243	-0.243	0.000	0.000	0.000	0.000
78	A	101	GLU	-1	-0.690	-0.832	42.248	-13.372	-13.372	0.000	0.000	0.000	0.000
79	A	102	ALA	0	-0.002	0.008	38.964	-0.342	-0.342	0.000	0.000	0.000	0.000
80	A	103	GLU	-1	-0.767	-0.862	37.991	-16.318	-16.318	0.000	0.000	0.000	0.000
81	A	104	VAL	0	0.015	0.010	38.585	-0.283	-0.283	0.000	0.000	0.000	0.000
82	A	105	ALA	0	0.022	0.013	37.021	-0.249	-0.249	0.000	0.000	0.000	0.000
83	A	106	LYS	1	0.835	0.921	33.737	15.948	15.948	0.000	0.000	0.000	0.000
84	A	107	LEU	0	0.010	0.005	33.958	-0.539	-0.539	0.000	0.000	0.000	0.000
85	A	108	LEU	0	0.042	0.026	35.252	-0.310	-0.310	0.000	0.000	0.000	0.000
86	A	109	SER	0	-0.040	-0.011	31.146	-0.412	-0.412	0.000	0.000	0.000	0.000
87	A	110	SER	0	-0.115	-0.064	30.582	-0.532	-0.532	0.000	0.000	0.000	0.000
88	A	111	LYS	1	0.920	0.973	30.884	16.020	16.020	0.000	0.000	0.000	0.000
89	A	112	THR	0	0.029	-0.015	32.224	-0.350	-0.350	0.000	0.000	0.000	0.000
90	A	113	GLY	0	-0.034	-0.008	28.066	-0.513	-0.513	0.000	0.000	0.000	0.000
91	A	114	LEU	0	-0.016	0.010	27.746	-0.610	-0.610	0.000	0.000	0.000	0.000
92	A	115	SER	0	-0.003	-0.013	28.058	-0.187	-0.187	0.000	0.000	0.000	0.000
93	A	116	ILE	0	-0.046	-0.020	30.092	0.230	0.230	0.000	0.000	0.000	0.000
94	A	117	ASN	0	0.001	-0.001	30.367	0.257	0.257	0.000	0.000	0.000	0.000
95	A	118	LYS	1	0.794	0.893	34.683	16.418	16.418	0.000	0.000	0.000	0.000
96	A	119	TYR	0	0.012	0.004	37.832	-0.182	-0.182	0.000	0.000	0.000	0.000
97	A	120	ILE	0	0.006	0.015	41.329	0.050	0.050	0.000	0.000	0.000	0.000
98	A	121	ARG	1	0.841	0.913	44.867	12.567	12.567	0.000	0.000	0.000	0.000
99	A	122	PHE	0	0.003	-0.010	46.980	0.152	0.152	0.000	0.000	0.000	0.000
100	A	123	THR	0	0.002	0.001	50.947	0.144	0.144	0.000	0.000	0.000	0.000
101	A	124	LYS	1	0.984	0.974	54.667	9.927	9.927	0.000	0.000	0.000	0.000
102	A	125	SER	0	0.003	0.013	57.476	0.084	0.084	0.000	0.000	0.000	0.000
103	A	126	THR	0	0.062	0.030	52.759	0.018	0.018	0.000	0.000	0.000	0.000
104	A	127	LEU	0	0.012	0.013	50.753	-0.144	-0.144	0.000	0.000	0.000	0.000
105	A	128	THR	0	-0.060	-0.043	53.728	0.006	0.006	0.000	0.000	0.000	0.000
106	A	129	GLU	-1	-0.904	-0.959	56.137	-10.802	-10.802	0.000	0.000	0.000	0.000
107	A	130	LEU	0	0.002	0.011	48.945	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	131	PHE	0	-0.032	-0.038	51.810	-0.053	-0.053	0.000	0.000	0.000	0.000
109	A	132	ASP	-1	-0.963	-0.982	55.066	-10.256	-10.256	0.000	0.000	0.000	0.000
110	A	133	MET	0	-0.053	-0.011	53.045	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	134	VAL	0	-0.057	-0.020	50.474	-0.071	-0.071	0.000	0.000	0.000	0.000
112	A	135	GLY	0	0.028	0.021	53.481	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	136	ASN	0	-0.017	-0.020	55.405	-0.070	-0.070	0.000	0.000	0.000	0.000
114	A	137	THR	0	0.023	0.019	53.319	-0.254	-0.254	0.000	0.000	0.000	0.000
115	A	138	THR	0	-0.033	-0.017	55.968	0.300	0.300	0.000	0.000	0.000	0.000
116	A	139	LEU	0	0.016	0.018	53.979	-0.228	-0.228	0.000	0.000	0.000	0.000
117	A	140	THR	0	0.003	0.001	56.926	0.291	0.291	0.000	0.000	0.000	0.000
118	A	141	VAL	0	-0.001	0.024	57.984	-0.165	-0.165	0.000	0.000	0.000	0.000
119	A	142	PRO	0	0.048	0.028	58.474	0.183	0.183	0.000	0.000	0.000	0.000
120	A	143	SER	0	-0.011	-0.022	61.051	0.127	0.127	0.000	0.000	0.000	0.000
121	A	144	GLU	-1	-0.829	-0.891	63.885	-8.901	-8.901	0.000	0.000	0.000	0.000
122	A	145	ILE	0	0.016	0.014	61.024	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	146	LYS	1	0.859	0.909	65.647	8.793	8.793	0.000	0.000	0.000	0.000
124	A	147	TYR	0	0.079	0.046	64.221	0.058	0.058	0.000	0.000	0.000	0.000
125	A	148	GLU	-1	-0.863	-0.929	66.642	-8.732	-8.732	0.000	0.000	0.000	0.000
126	A	149	ASN	0	0.009	-0.002	65.736	-0.115	-0.115	0.000	0.000	0.000	0.000
127	A	150	LYS	1	0.868	0.915	68.013	8.963	8.963	0.000	0.000	0.000	0.000
128	A	151	LYS	1	0.905	0.964	62.360	9.817	9.817	0.000	0.000	0.000	0.000
129	A	152	ASP	-1	-0.783	-0.872	67.746	-9.115	-9.115	0.000	0.000	0.000	0.000
130	A	153	ASN	0	-0.060	-0.021	70.362	0.043	0.043	0.000	0.000	0.000	0.000
131	A	154	THR	0	-0.048	-0.028	69.181	0.084	0.084	0.000	0.000	0.000	0.000
132	A	155	VAL	0	-0.007	-0.024	69.851	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	156	THR	0	-0.013	0.008	64.273	0.004	0.004	0.000	0.000	0.000	0.000
134	A	157	ILE	0	-0.055	-0.034	67.204	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	158	ILE	0	0.040	0.029	61.703	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	159	LYS	1	0.892	0.935	65.621	8.877	8.877	0.000	0.000	0.000	0.000
137	A	160	LYS	1	0.912	0.958	64.437	9.503	9.503	0.000	0.000	0.000	0.000
138	A	161	GLY	0	0.015	0.004	63.414	0.129	0.129	0.000	0.000	0.000	0.000
139	A	162	THR	0	-0.025	-0.021	59.518	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	163	GLN	0	-0.057	-0.045	61.065	0.288	0.288	0.000	0.000	0.000	0.000
141	A	164	ILE	0	0.024	0.010	60.313	-0.188	-0.188	0.000	0.000	0.000	0.000
142	A	165	PHE	0	-0.052	-0.021	58.532	0.172	0.172	0.000	0.000	0.000	0.000
143	A	166	THR	0	0.043	-0.001	59.186	-0.151	-0.151	0.000	0.000	0.000	0.000
144	A	167	ALA	0	0.086	0.043	58.381	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	168	GLU	-1	-0.895	-0.954	58.968	-9.760	-9.760	0.000	0.000	0.000	0.000
146	A	169	GLN	0	-0.016	0.010	61.349	-0.096	-0.096	0.000	0.000	0.000	0.000
147	A	170	MET	0	-0.031	0.003	53.191	0.025	0.025	0.000	0.000	0.000	0.000
148	A	171	TYR	0	0.062	0.031	55.403	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	172	ALA	0	-0.012	0.008	57.734	-0.068	-0.068	0.000	0.000	0.000	0.000
150	A	173	TYR	0	0.005	-0.007	57.607	0.012	0.012	0.000	0.000	0.000	0.000
151	A	174	LEU	0	0.024	0.035	51.523	-0.068	-0.068	0.000	0.000	0.000	0.000
152	A	175	THR	0	-0.064	-0.066	54.803	-0.136	-0.136	0.000	0.000	0.000	0.000
153	A	176	LEU	0	-0.014	0.013	57.125	0.141	0.141	0.000	0.000	0.000	0.000
154	A	177	PRO	0	-0.050	-0.028	58.014	-0.168	-0.168	0.000	0.000	0.000	0.000
155	A	178	ASP	-1	-0.868	-0.938	58.921	-10.139	-10.139	0.000	0.000	0.000	0.000
156	A	179	TYR	0	-0.057	-0.049	56.375	0.035	0.035	0.000	0.000	0.000	0.000
157	A	180	GLY	0	0.016	0.020	60.603	0.072	0.072	0.000	0.000	0.000	0.000
158	A	181	VAL	0	-0.077	-0.038	56.962	0.024	0.024	0.000	0.000	0.000	0.000
159	A	182	LYS	1	0.961	0.980	57.399	10.505	10.505	0.000	0.000	0.000	0.000
160	A	183	ASP	-1	-0.833	-0.913	52.087	-11.967	-11.967	0.000	0.000	0.000	0.000
161	A	184	GLU	-1	-0.794	-0.887	52.132	-11.515	-11.515	0.000	0.000	0.000	0.000
162	A	185	LEU	0	0.046	0.023	46.941	-0.056	-0.056	0.000	0.000	0.000	0.000
163	A	186	TYR	0	-0.034	-0.010	50.409	-0.146	-0.146	0.000	0.000	0.000	0.000
164	A	187	PRO	0	0.030	0.004	52.709	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	188	CYS	0	-0.004	0.015	47.410	-0.079	-0.079	0.000	0.000	0.000	0.000
166	A	189	LYS	1	0.891	0.930	48.432	12.121	12.121	0.000	0.000	0.000	0.000
167	A	190	LEU	0	-0.039	0.015	49.457	-0.100	-0.100	0.000	0.000	0.000	0.000
168	A	191	ASN	0	-0.005	-0.034	49.168	-0.097	-0.097	0.000	0.000	0.000	0.000
169	A	192	ALA	0	0.050	0.024	45.488	-0.071	-0.071	0.000	0.000	0.000	0.000
170	A	193	THR	0	-0.017	-0.002	47.196	-0.136	-0.136	0.000	0.000	0.000	0.000
171	A	194	VAL	0	-0.009	-0.004	49.409	0.030	0.030	0.000	0.000	0.000	0.000
172	A	195	ILE	0	0.024	0.005	46.082	0.061	0.061	0.000	0.000	0.000	0.000
173	A	196	SER	0	0.015	-0.013	45.721	-0.203	-0.203	0.000	0.000	0.000	0.000
174	A	197	SER	0	-0.049	-0.031	46.913	0.034	0.034	0.000	0.000	0.000	0.000
175	A	198	PHE	0	-0.023	-0.013	49.129	0.028	0.028	0.000	0.000	0.000	0.000
176	A	199	ILE	0	0.036	0.011	43.788	0.020	0.020	0.000	0.000	0.000	0.000
177	A	200	ASP	-1	-0.749	-0.853	45.411	-13.576	-13.576	0.000	0.000	0.000	0.000
178	A	201	GLN	0	-0.051	-0.041	47.666	0.241	0.241	0.000	0.000	0.000	0.000
179	A	202	ASN	0	-0.044	-0.012	50.194	0.309	0.309	0.000	0.000	0.000	0.000
180	A	203	PHE	0	0.020	0.018	45.515	-0.054	-0.054	0.000	0.000	0.000	0.000
181	A	204	ILE	0	-0.004	0.020	45.056	-0.234	-0.234	0.000	0.000	0.000	0.000
182	A	205	GLY	0	-0.027	-0.009	46.206	0.294	0.294	0.000	0.000	0.000	0.000
183	A	206	THR	0	-0.086	-0.043	46.794	0.128	0.128	0.000	0.000	0.000	0.000
184	A	207	SER	0	-0.033	-0.024	46.302	-0.284	-0.284	0.000	0.000	0.000	0.000
185	A	208	SER	0	0.052	0.000	43.864	0.026	0.026	0.000	0.000	0.000	0.000
186	A	209	LYS	1	0.950	0.988	45.461	11.994	11.994	0.000	0.000	0.000	0.000
187	A	210	THR	0	0.053	0.037	48.907	0.071	0.071	0.000	0.000	0.000	0.000
188	A	211	LEU	0	0.018	0.016	43.092	0.030	0.030	0.000	0.000	0.000	0.000
189	A	212	ASP	-1	-0.859	-0.911	45.175	-13.705	-13.705	0.000	0.000	0.000	0.000
190	A	213	GLU	-1	-0.962	-0.986	47.290	-11.658	-11.658	0.000	0.000	0.000	0.000
191	A	214	TYR	0	0.018	0.001	47.697	0.105	0.105	0.000	0.000	0.000	0.000
192	A	215	ILE	0	-0.024	-0.015	42.893	0.043	0.043	0.000	0.000	0.000	0.000
193	A	216	ASN	0	0.017	0.014	46.544	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	217	PHE	0	0.001	0.015	49.134	0.095	0.095	0.000	0.000	0.000	0.000
195	A	218	ILE	0	-0.020	-0.015	45.092	0.060	0.060	0.000	0.000	0.000	0.000
196	A	219	ILE	0	-0.006	0.009	43.617	0.045	0.045	0.000	0.000	0.000	0.000
197	A	220	ASN	0	-0.088	-0.040	47.277	0.101	0.101	0.000	0.000	0.000	0.000
198	A	221	PHE	0	-0.024	-0.002	50.939	0.233	0.233	0.000	0.000	0.000	0.000
199	A	222	THR	0	-0.072	-0.049	47.976	0.069	0.069	0.000	0.000	0.000	0.000
200	A	223	ASN	0	0.003	0.007	47.803	-0.289	-0.289	0.000	0.000	0.000	0.000
201	A	224	THR	0	0.014	-0.022	43.338	-0.240	-0.240	0.000	0.000	0.000	0.000
202	A	225	ASN	0	0.015	0.013	38.431	0.154	0.154	0.000	0.000	0.000	0.000
203	A	226	ILE	0	-0.030	-0.020	39.603	-0.542	-0.542	0.000	0.000	0.000	0.000
204	A	227	GLU	-1	-0.887	-0.943	39.310	-14.079	-14.079	0.000	0.000	0.000	0.000
205	A	228	GLN	0	-0.030	-0.033	40.490	0.050	0.050	0.000	0.000	0.000	0.000
206	A	229	SER	0	0.011	-0.001	36.659	-0.074	-0.074	0.000	0.000	0.000	0.000
207	A	230	ASP	-1	-0.808	-0.884	35.827	-16.854	-16.854	0.000	0.000	0.000	0.000
208	A	231	TYR	0	-0.030	-0.040	36.517	-0.366	-0.366	0.000	0.000	0.000	0.000
209	A	232	ASP	-1	-0.840	-0.919	38.193	-15.256	-15.256	0.000	0.000	0.000	0.000
210	A	233	ALA	0	-0.073	-0.035	32.867	-0.223	-0.223	0.000	0.000	0.000	0.000
211	A	234	LYS	1	0.809	0.893	30.327	18.640	18.640	0.000	0.000	0.000	0.000
212	A	235	VAL	0	0.027	0.022	35.492	-0.071	-0.071	0.000	0.000	0.000	0.000
213	A	236	LYS	1	0.946	0.964	35.292	16.539	16.539	0.000	0.000	0.000	0.000
214	A	237	ALA	0	0.009	0.012	33.622	0.041	0.041	0.000	0.000	0.000	0.000
215	A	238	ILE	0	0.030	0.030	35.680	0.171	0.171	0.000	0.000	0.000	0.000
216	A	239	VAL	0	0.028	0.006	38.699	0.240	0.240	0.000	0.000	0.000	0.000
217	A	240	TYR	0	-0.003	0.003	35.031	0.196	0.196	0.000	0.000	0.000	0.000
218	A	241	THR	0	-0.005	-0.010	36.675	0.037	0.037	0.000	0.000	0.000	0.000
219	A	242	LEU	0	-0.021	-0.005	38.926	0.159	0.159	0.000	0.000	0.000	0.000
220	A	243	SER	0	-0.066	-0.021	41.078	0.347	0.347	0.000	0.000	0.000	0.000
221	A	244	GLN	0	-0.038	-0.016	38.590	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	245	ASN	0	-0.024	-0.006	41.925	0.474	0.474	0.000	0.000	0.000	0.000
223	A	246	LYS	1	0.817	0.894	39.170	15.310	15.310	0.000	0.000	0.000	0.000
224	A	247	SER	0	-0.024	-0.021	44.411	0.126	0.126	0.000	0.000	0.000	0.000
225	A	248	SER	0	-0.021	-0.031	44.431	0.102	0.102	0.000	0.000	0.000	0.000
226	A	249	VAL	0	-0.041	-0.027	41.249	-0.373	-0.373	0.000	0.000	0.000	0.000
227	A	250	THR	0	-0.014	-0.013	40.890	-0.214	-0.214	0.000	0.000	0.000	0.000
228	A	251	ASP	-1	-0.831	-0.880	38.974	-15.395	-15.395	0.000	0.000	0.000	0.000
229	A	252	PHE	0	-0.037	-0.027	40.986	0.068	0.068	0.000	0.000	0.000	0.000
230	A	253	TYR	0	0.018	0.002	38.860	-0.063	-0.063	0.000	0.000	0.000	0.000
231	A	254	ILE	0	-0.040	-0.029	40.820	0.186	0.186	0.000	0.000	0.000	0.000
232	A	255	PRO	0	-0.013	-0.002	40.384	-0.076	-0.076	0.000	0.000	0.000	0.000
233	A	256	TYR	0	-0.009	-0.006	39.824	0.398	0.398	0.000	0.000	0.000	0.000
234	A	257	GLY	0	0.025	0.001	42.943	-0.378	-0.378	0.000	0.000	0.000	0.000
235	A	258	ASP	-1	-0.929	-0.942	45.316	-12.575	-12.575	0.000	0.000	0.000	0.000
236	A	259	LYS	1	0.819	0.899	48.455	11.198	11.198	0.000	0.000	0.000	0.000
237	A	260	SER	0	-0.018	-0.009	49.770	0.067	0.067	0.000	0.000	0.000	0.000
238	A	261	GLY	0	-0.017	-0.009	51.764	0.005	0.005	0.000	0.000	0.000	0.000
239	A	262	ASP	-1	-0.930	-0.973	54.863	-10.663	-10.663	0.000	0.000	0.000	0.000
240	A	263	ASP	-1	-0.887	-0.926	49.102	-12.187	-12.187	0.000	0.000	0.000	0.000
241	A	264	TYR	0	-0.032	-0.033	46.197	0.013	0.013	0.000	0.000	0.000	0.000
242	A	265	ILE	0	0.023	0.012	43.670	-0.244	-0.244	0.000	0.000	0.000	0.000
243	A	266	ILE	0	-0.051	-0.023	40.096	0.061	0.061	0.000	0.000	0.000	0.000
244	A	267	ASP	-1	-0.796	-0.902	40.470	-14.970	-14.970	0.000	0.000	0.000	0.000
245	A	268	ASP	-1	-0.870	-0.946	35.412	-16.972	-16.972	0.000	0.000	0.000	0.000
246	A	269	ASN	0	-0.066	-0.051	35.948	-0.867	-0.867	0.000	0.000	0.000	0.000
247	A	270	SER	0	-0.003	0.023	37.117	-0.147	-0.147	0.000	0.000	0.000	0.000
248	A	271	TRP	0	0.014	0.004	34.096	-0.203	-0.203	0.000	0.000	0.000	0.000
249	A	272	ASN	0	-0.018	-0.003	30.421	-0.331	-0.331	0.000	0.000	0.000	0.000
250	A	273	SER	0	-0.045	-0.028	33.052	-0.255	-0.255	0.000	0.000	0.000	0.000
251	A	274	ALA	0	0.001	-0.002	35.267	-0.045	-0.045	0.000	0.000	0.000	0.000
252	A	275	LYS	1	0.863	0.944	27.567	20.266	20.266	0.000	0.000	0.000	0.000
253	A	276	LYS	1	0.974	0.986	30.694	17.016	17.016	0.000	0.000	0.000	0.000
254	A	277	ALA	0	-0.073	-0.033	31.838	-0.024	-0.024	0.000	0.000	0.000	0.000
255	A	278	LEU	0	-0.020	-0.006	31.542	0.181	0.181	0.000	0.000	0.000	0.000
256	A	279	GLY	0	-0.032	-0.005	28.552	-0.353	-0.353	0.000	0.000	0.000	0.000
257	A	280	THR	0	-0.059	-0.047	26.496	-0.751	-0.751	0.000	0.000	0.000	0.000
258	A	281	GLY	-1	-0.937	-0.966	25.866	-21.027	-21.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:LYS)