FMO DATABASE

FMODB ID: 7KNMK

Calculation Name: 2J0R-A-Xray547

Preferred Name:

Target Type:

Ligand Name: dodecaethylene glycol | pentaethylene glycol | triethylene glycol | di(hydroxyethyl)ether | 1,2-ethanediol

Ligand 3-letter code: 12P | 1PE | PGE | PEG | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2J0R

Chain ID: A

ChEMBL ID:

UniProt ID: P31517

Base Structure: X-ray

Registration Date: 2025-10-05

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	339
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5452080.926144
FMO2-HF: Nuclear repulsion	5317435.048701
FMO2-HF: Total energy	-134645.877442
FMO2-MP2: Total energy	-135042.905057

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-334.693	-323.907	14.115	-11.402	-13.499	-0.121

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.742 / q_NPA : 1.871

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	5	ILE	0	0.125	0.048	3.196	-12.028	-9.910	0.058	-1.035	-1.141	-0.003
5	A	7	GLU	-1	-0.829	-0.910	2.232	-131.709	-128.508	6.270	-4.583	-4.888	-0.050
6	A	8	GLN	0	-0.082	-0.040	2.406	-10.321	-6.550	1.295	-2.143	-2.924	-0.023
7	A	9	TYR	0	0.065	0.028	3.960	4.942	5.118	0.006	-0.031	-0.151	0.000
9	A	11	GLN	0	-0.092	-0.054	1.851	-31.576	-30.325	6.485	-3.478	-4.257	-0.044
10	A	12	ALA	0	0.049	0.030	3.856	9.877	10.146	0.001	-0.132	-0.138	-0.001
4	A	6	TYR	0	0.074	0.039	5.824	0.889	0.889	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.030	-0.024	5.740	3.826	3.826	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.948	0.967	7.242	50.896	50.896	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.042	-0.016	6.224	5.564	5.564	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.836	-0.912	5.883	-70.392	-70.392	0.000	0.000	0.000	0.000
14	A	16	ASN	0	-0.037	-0.018	8.950	8.260	8.260	0.000	0.000	0.000	0.000
15	A	17	PRO	0	0.017	0.005	11.714	1.472	1.472	0.000	0.000	0.000	0.000
16	A	18	GLY	0	-0.041	-0.016	13.459	1.838	1.838	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.881	0.948	13.724	39.956	39.956	0.000	0.000	0.000	0.000
18	A	20	TYR	0	-0.003	0.003	15.989	-0.585	-0.585	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.026	0.004	14.840	-1.625	-1.625	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.998	1.011	15.052	25.572	25.572	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.829	-0.924	16.599	-31.335	-31.335	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.055	-0.029	10.573	-1.702	-1.702	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.003	-0.007	11.783	-3.173	-3.173	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.012	-0.003	13.045	-0.624	-0.624	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.095	-0.042	10.579	0.413	0.413	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.091	-0.028	6.882	-2.656	-2.656	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.004	0.019	10.205	-1.328	-1.328	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.051	-0.015	10.029	0.518	0.518	0.000	0.000	0.000	0.000
29	A	31	SER	0	0.038	-0.012	13.740	0.998	0.998	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.834	-0.939	14.934	-32.556	-32.556	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.008	0.037	16.361	-0.799	-0.799	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.763	-0.858	13.039	-38.540	-38.540	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.036	-0.005	10.474	-2.757	-2.757	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.041	-0.039	12.477	-1.525	-1.525	0.000	0.000	0.000	0.000
35	A	37	HIS	0	0.003	0.003	14.354	-1.473	-1.473	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.057	-0.038	9.103	-2.156	-2.156	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.725	0.804	10.733	35.601	35.601	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.008	0.006	12.806	2.007	2.007	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.092	-0.046	13.772	-1.268	-1.268	0.000	0.000	0.000	0.000
40	A	42	HIS	1	0.810	0.918	10.166	46.519	46.519	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.748	-0.846	14.391	-39.204	-39.204	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.025	0.029	16.208	1.889	1.889	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.931	0.950	17.844	28.500	28.500	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.894	0.948	19.499	28.732	28.732	0.000	0.000	0.000	0.000
45	A	47	LEU	0	0.017	0.008	21.484	0.737	0.737	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.802	0.875	25.210	20.353	20.353	0.000	0.000	0.000	0.000
47	A	49	GLY	0	-0.029	-0.006	26.701	0.661	0.661	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.845	-0.930	27.619	-18.138	-18.138	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.054	0.021	30.537	0.084	0.084	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.923	0.974	31.687	17.204	17.204	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.004	-0.001	33.734	0.282	0.282	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.008	-0.003	28.275	0.050	0.050	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.012	-0.006	32.564	0.095	0.095	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.024	0.027	34.596	0.287	0.287	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.010	-0.004	34.395	0.282	0.282	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.008	-0.016	30.964	0.012	0.012	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.931	-0.962	35.284	-14.719	-14.719	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.046	-0.022	38.119	0.298	0.298	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.034	-0.008	33.524	0.031	0.031	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.034	0.027	36.645	-0.162	-0.162	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.854	-0.900	37.210	-16.077	-16.077	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.002	0.010	32.428	-0.451	-0.451	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.911	0.946	29.082	20.926	20.926	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.022	0.027	30.603	-0.733	-0.733	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.045	-0.034	26.319	0.110	0.110	0.000	0.000	0.000	0.000
66	A	68	THR	0	0.022	0.003	28.571	-0.519	-0.519	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.847	0.919	22.013	25.825	25.825	0.000	0.000	0.000	0.000
68	A	70	ASN	0	0.034	0.033	27.281	-0.660	-0.660	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.061	-0.029	24.451	-0.872	-0.872	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.047	0.017	25.766	-0.744	-0.744	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.024	0.016	28.565	0.362	0.362	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.044	-0.034	25.845	-0.546	-0.546	0.000	0.000	0.000	0.000
73	A	75	HIS	0	0.031	0.018	29.072	0.060	0.060	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.819	-0.901	28.081	-22.076	-22.076	0.000	0.000	0.000	0.000
75	A	77	GLN	0	0.026	-0.001	31.726	0.541	0.541	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.030	0.002	34.434	-0.658	-0.658	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.011	-0.008	36.394	0.495	0.495	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.897	0.949	37.391	14.447	14.447	0.000	0.000	0.000	0.000
79	A	81	TYR	0	-0.010	-0.030	32.211	0.055	0.055	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.790	-0.875	38.363	-14.174	-14.174	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.033	-0.023	41.945	0.088	0.088	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.012	-0.028	38.037	-0.232	-0.232	0.000	0.000	0.000	0.000
83	A	85	HIS	0	-0.018	-0.005	41.900	0.344	0.344	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.010	0.010	36.817	-0.202	-0.202	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.002	-0.014	40.039	0.142	0.142	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.006	-0.002	37.465	-0.301	-0.301	0.000	0.000	0.000	0.000
87	A	89	HIS	0	0.022	-0.006	37.144	-0.658	-0.658	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.015	0.009	38.974	-0.142	-0.142	0.000	0.000	0.000	0.000
89	A	91	GLY	0	-0.022	0.003	39.222	0.283	0.283	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.045	-0.025	39.607	-0.177	-0.177	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.030	0.019	36.822	-0.074	-0.074	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.008	0.009	40.154	-0.127	-0.127	0.000	0.000	0.000	0.000
93	A	95	ASN	0	0.005	-0.010	40.950	0.645	0.645	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.039	0.012	42.919	-0.245	-0.245	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.819	0.879	43.643	13.149	13.149	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.045	-0.011	40.972	-0.303	-0.303	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.019	0.019	35.098	-0.255	-0.255	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.782	-0.849	38.874	-14.585	-14.585	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.011	-0.001	34.256	-0.394	-0.394	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.756	0.840	37.350	15.612	15.612	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.002	0.004	33.787	-0.540	-0.540	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.021	0.010	34.314	0.489	0.489	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.043	0.004	33.374	-0.548	-0.548	0.000	0.000	0.000	0.000
104	A	106	ASN	0	-0.037	-0.018	32.709	-0.471	-0.471	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.002	0.014	29.823	-0.789	-0.789	0.000	0.000	0.000	0.000
106	A	108	TRP	0	-0.064	-0.041	28.157	-1.034	-1.034	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.004	0.021	24.685	0.410	0.410	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.052	-0.034	22.066	-0.779	-0.779	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.026	0.016	24.139	0.230	0.230	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.001	-0.005	17.951	-0.568	-0.568	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.006	-0.015	21.878	1.069	1.069	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.022	-0.019	17.302	-1.619	-1.619	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.000	0.000	20.244	1.593	1.593	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.849	-0.905	17.902	-33.943	-33.943	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.866	-0.931	18.465	-26.067	-26.067	0.000	0.000	0.000	0.000
116	A	118	THR	0	-0.114	-0.074	18.498	-1.941	-1.941	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.927	0.967	17.234	32.265	32.265	0.000	0.000	0.000	0.000
118	A	120	HIS	0	0.025	0.004	21.304	0.245	0.245	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.024	0.013	23.720	1.079	1.079	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.004	0.017	23.206	-0.904	-0.904	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.884	0.945	22.358	24.859	24.859	0.000	0.000	0.000	0.000
122	A	124	HIS	0	0.106	0.061	23.399	-1.525	-1.525	0.000	0.000	0.000	0.000
123	A	125	SER	0	0.001	-0.002	22.241	0.732	0.732	0.000	0.000	0.000	0.000
124	A	126	ILE	0	0.034	0.034	24.478	-0.516	-0.516	0.000	0.000	0.000	0.000
125	A	127	GLN	0	-0.023	-0.020	19.250	0.449	0.449	0.000	0.000	0.000	0.000
126	A	128	PHE	0	0.050	0.022	23.583	-0.420	-0.420	0.000	0.000	0.000	0.000
127	A	129	PHE	0	-0.015	-0.019	19.477	-0.436	-0.436	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.708	-0.846	23.698	-23.714	-23.714	0.000	0.000	0.000	0.000
129	A	131	HIS	0	0.043	0.006	23.569	-1.665	-1.665	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.043	-0.019	22.780	0.088	0.088	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.024	0.007	19.617	-1.460	-1.460	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.875	-0.924	19.760	-28.220	-28.220	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.070	-0.044	21.500	0.667	0.667	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.044	0.008	23.049	0.625	0.625	0.000	0.000	0.000	0.000
135	A	137	HIS	0	0.015	0.013	26.358	0.995	0.995	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.805	0.897	20.330	27.637	27.637	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.043	0.032	26.725	0.766	0.766	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.029	-0.027	22.031	-0.901	-0.901	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.039	0.024	28.377	0.729	0.729	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.093	-0.055	30.033	-0.199	-0.199	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.906	-0.970	32.772	-16.934	-16.934	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.028	-0.001	35.511	0.588	0.588	0.000	0.000	0.000	0.000
143	A	145	THR	0	-0.053	-0.031	32.922	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.850	-0.919	36.076	-15.995	-15.995	0.000	0.000	0.000	0.000
145	A	147	MET	0	0.004	-0.004	30.648	-0.405	-0.405	0.000	0.000	0.000	0.000
146	A	148	PRO	0	0.018	0.006	34.422	-0.370	-0.370	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.025	0.019	36.191	-0.204	-0.204	0.000	0.000	0.000	0.000
148	A	150	TRP	0	0.012	-0.008	27.216	-0.215	-0.215	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.941	-0.982	30.747	-19.960	-19.960	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.024	-0.006	31.984	-0.305	-0.305	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.005	0.013	30.601	-0.184	-0.184	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.018	-0.012	26.367	-0.494	-0.494	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.031	-0.013	28.823	-0.540	-0.540	0.000	0.000	0.000	0.000
154	A	156	GLN	0	-0.021	0.007	30.812	0.011	0.011	0.000	0.000	0.000	0.000
155	A	157	PHE	0	-0.007	-0.014	28.988	-0.147	-0.147	0.000	0.000	0.000	0.000
156	A	158	ILE	0	0.005	0.014	23.868	-0.823	-0.823	0.000	0.000	0.000	0.000
157	A	159	THR	0	-0.053	-0.023	23.546	1.106	1.106	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.007	-0.003	21.931	-0.769	-0.769	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.931	-0.963	20.854	-26.229	-26.229	0.000	0.000	0.000	0.000
160	A	162	ASN	0	0.010	0.001	15.920	1.679	1.679	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.032	0.026	17.958	-1.579	-1.579	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.892	-0.953	14.870	-37.406	-37.406	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.046	-0.013	16.889	1.744	1.744	0.000	0.000	0.000	0.000
164	A	166	GLN	0	-0.011	-0.006	19.744	-1.058	-1.058	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.021	-0.003	17.132	0.784	0.784	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.923	-0.958	21.777	-21.282	-21.282	0.000	0.000	0.000	0.000
167	A	169	PRO	0	-0.022	-0.004	24.450	-0.518	-0.518	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.008	-0.009	24.607	0.820	0.820	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.056	-0.030	27.165	0.398	0.398	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.047	0.022	30.725	-0.065	-0.065	0.000	0.000	0.000	0.000
171	A	173	PRO	0	-0.051	-0.017	34.149	0.328	0.328	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-0.874	-0.936	36.897	-16.576	-16.576	0.000	0.000	0.000	0.000
173	A	175	VAL	0	-0.040	-0.008	38.843	0.439	0.439	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.037	-0.028	41.875	0.151	0.151	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.846	-0.889	44.975	-13.048	-13.048	0.000	0.000	0.000	0.000
176	A	178	PRO	0	-0.042	-0.029	48.071	0.005	0.005	0.000	0.000	0.000	0.000
177	A	179	THR	0	0.004	0.008	48.879	-0.154	-0.154	0.000	0.000	0.000	0.000
178	A	180	ALA	0	-0.042	-0.020	51.452	0.255	0.255	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.012	-0.013	52.993	-0.179	-0.179	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.852	-0.933	51.862	-12.240	-12.240	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.838	-0.915	54.526	-11.064	-11.064	0.000	0.000	0.000	0.000
182	A	184	ALA	0	-0.044	-0.014	56.834	0.125	0.125	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.024	0.004	50.930	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.763	-0.846	54.194	-11.206	-11.206	0.000	0.000	0.000	0.000
185	A	187	ALA	0	-0.007	-0.012	56.082	0.045	0.045	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.820	-0.901	54.713	-11.530	-11.530	0.000	0.000	0.000	0.000
187	A	189	TRP	0	-0.012	-0.028	48.811	-0.181	-0.181	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.653	0.747	54.625	11.003	11.003	0.000	0.000	0.000	0.000
189	A	191	ALA	0	-0.022	0.006	57.877	0.159	0.159	0.000	0.000	0.000	0.000
190	A	192	MET	0	-0.088	-0.009	51.318	-0.107	-0.107	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.026	-0.025	55.924	0.181	0.181	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.857	-0.940	52.302	-11.637	-11.637	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.041	0.012	47.491	-0.105	-0.105	0.000	0.000	0.000	0.000
194	A	196	HIS	0	0.010	-0.002	45.645	-0.354	-0.354	0.000	0.000	0.000	0.000
195	A	197	GLN	0	0.040	0.022	48.122	-0.096	-0.096	0.000	0.000	0.000	0.000
196	A	198	PHE	0	0.075	0.023	44.918	-0.051	-0.051	0.000	0.000	0.000	0.000
197	A	199	PHE	0	-0.027	-0.013	41.700	-0.206	-0.206	0.000	0.000	0.000	0.000
198	A	200	GLN	0	-0.028	-0.027	45.716	0.019	0.019	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.015	0.009	48.412	0.013	0.013	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.020	-0.001	43.045	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.814	0.895	44.221	13.433	13.433	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.838	0.906	45.661	12.056	12.056	0.000	0.000	0.000	0.000
203	A	205	ASN	0	-0.050	-0.032	48.816	0.230	0.230	0.000	0.000	0.000	0.000
204	A	206	ASN	0	-0.004	-0.020	44.449	0.025	0.025	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.024	0.003	45.024	-0.146	-0.146	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.038	0.004	39.540	-0.093	-0.093	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.860	0.906	40.425	15.356	15.356	0.000	0.000	0.000	0.000
208	A	210	GLN	0	0.005	-0.013	38.524	0.050	0.050	0.000	0.000	0.000	0.000
209	A	211	GLN	0	0.027	0.029	43.023	0.094	0.094	0.000	0.000	0.000	0.000
210	A	212	ALA	0	0.050	0.016	45.433	0.310	0.310	0.000	0.000	0.000	0.000
211	A	213	PHE	0	-0.047	-0.047	43.273	0.252	0.252	0.000	0.000	0.000	0.000
212	A	214	ARG	1	0.754	0.850	42.797	14.580	14.580	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.002	0.030	48.925	0.200	0.200	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.063	-0.023	51.033	0.284	0.284	0.000	0.000	0.000	0.000
215	A	217	GLY	0	0.064	0.036	53.241	-0.057	-0.057	0.000	0.000	0.000	0.000
216	A	218	ASN	0	-0.004	-0.018	52.605	-0.034	-0.034	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.842	-0.883	54.298	-11.160	-11.160	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.016	0.003	53.538	-0.047	-0.047	0.000	0.000	0.000	0.000
219	A	221	ALA	0	0.001	-0.004	48.768	-0.289	-0.289	0.000	0.000	0.000	0.000
220	A	222	TYR	0	0.000	0.005	49.382	0.195	0.195	0.000	0.000	0.000	0.000
221	A	223	GLN	0	-0.024	-0.010	43.710	-0.299	-0.299	0.000	0.000	0.000	0.000
222	A	224	VAL	0	0.020	0.008	44.247	0.280	0.280	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.850	-0.926	43.555	-14.027	-14.027	0.000	0.000	0.000	0.000
224	A	226	ASN	0	-0.025	-0.020	37.896	0.240	0.240	0.000	0.000	0.000	0.000
225	A	227	SER	0	0.021	0.027	39.073	-0.216	-0.216	0.000	0.000	0.000	0.000
226	A	228	SER	0	-0.006	-0.028	40.547	0.181	0.181	0.000	0.000	0.000	0.000
227	A	229	LEU	0	0.016	0.016	36.321	0.173	0.173	0.000	0.000	0.000	0.000
228	A	230	THR	0	0.014	-0.023	37.294	0.120	0.120	0.000	0.000	0.000	0.000
229	A	231	GLN	0	-0.041	-0.010	40.037	0.419	0.419	0.000	0.000	0.000	0.000
230	A	232	LEU	0	0.022	0.019	43.392	0.167	0.167	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.011	-0.006	37.939	0.134	0.134	0.000	0.000	0.000	0.000
232	A	234	ASN	0	-0.054	-0.044	40.408	0.112	0.112	0.000	0.000	0.000	0.000
233	A	235	ILE	0	-0.011	0.009	43.611	0.227	0.227	0.000	0.000	0.000	0.000
234	A	236	ALA	0	0.031	0.011	44.543	0.220	0.220	0.000	0.000	0.000	0.000
235	A	237	GLN	0	-0.118	-0.058	42.300	0.218	0.218	0.000	0.000	0.000	0.000
236	A	238	GLN	0	-0.031	-0.013	45.068	0.345	0.345	0.000	0.000	0.000	0.000
237	A	239	GLU	-1	-0.791	-0.876	48.286	-11.824	-11.824	0.000	0.000	0.000	0.000
238	A	240	GLN	0	-0.103	-0.055	45.605	0.205	0.205	0.000	0.000	0.000	0.000
239	A	241	ASN	0	0.049	0.046	49.372	0.069	0.069	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.851	-0.906	47.594	-13.224	-13.224	0.000	0.000	0.000	0.000
241	A	243	ILE	0	0.002	-0.004	42.842	0.176	0.176	0.000	0.000	0.000	0.000
242	A	244	MET	0	-0.037	-0.026	43.465	-0.051	-0.051	0.000	0.000	0.000	0.000
243	A	245	ILE	0	0.002	0.000	37.545	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	246	PHE	0	0.014	0.005	38.328	-0.191	-0.191	0.000	0.000	0.000	0.000
245	A	247	VAL	0	0.026	0.002	31.726	-0.118	-0.118	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.022	0.010	32.676	0.165	0.165	0.000	0.000	0.000	0.000
247	A	249	ASN	0	-0.058	-0.040	28.055	0.009	0.009	0.000	0.000	0.000	0.000
248	A	250	ARG	1	0.843	0.893	24.998	23.830	23.830	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.058	0.020	30.439	0.417	0.417	0.000	0.000	0.000	0.000
250	A	252	CYS	0	-0.072	-0.014	30.790	0.641	0.641	0.000	0.000	0.000	0.000
251	A	253	VAL	0	0.023	0.009	32.564	-0.238	-0.238	0.000	0.000	0.000	0.000
252	A	254	GLN	0	0.001	0.002	32.482	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	255	ILE	0	-0.037	-0.017	35.657	-0.038	-0.038	0.000	0.000	0.000	0.000
254	A	256	PHE	0	0.012	0.032	38.297	-0.047	-0.047	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.071	-0.055	40.024	0.378	0.378	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.058	0.029	43.686	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	259	MET	0	0.003	0.023	45.145	0.063	0.063	0.000	0.000	0.000	0.000
258	A	260	ILE	0	0.022	0.011	40.522	-0.404	-0.404	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.783	-0.884	40.668	-14.913	-14.913	0.000	0.000	0.000	0.000
260	A	262	LYS	1	0.940	0.974	36.061	16.834	16.834	0.000	0.000	0.000	0.000
261	A	263	VAL	0	0.056	0.037	37.762	-0.377	-0.377	0.000	0.000	0.000	0.000
262	A	264	THR	0	-0.085	-0.059	33.622	0.152	0.152	0.000	0.000	0.000	0.000
263	A	265	PRO	0	0.055	0.042	33.635	-0.458	-0.458	0.000	0.000	0.000	0.000
264	A	266	HIS	0	-0.012	-0.019	25.476	0.559	0.559	0.000	0.000	0.000	0.000
265	A	267	GLN	0	-0.029	-0.019	25.163	-0.079	-0.079	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.824	-0.896	26.871	-20.975	-20.975	0.000	0.000	0.000	0.000
267	A	269	TRP	0	-0.068	-0.030	23.915	0.252	0.252	0.000	0.000	0.000	0.000
268	A	270	ILE	0	0.029	0.021	30.108	0.361	0.361	0.000	0.000	0.000	0.000
269	A	271	ASN	0	-0.031	-0.019	30.119	-1.049	-1.049	0.000	0.000	0.000	0.000
270	A	272	VAL	0	0.024	0.020	33.366	0.557	0.557	0.000	0.000	0.000	0.000
271	A	273	PHE	0	-0.055	-0.037	30.495	-0.666	-0.666	0.000	0.000	0.000	0.000
272	A	274	ASN	0	0.017	0.001	35.819	0.304	0.304	0.000	0.000	0.000	0.000
273	A	275	GLN	0	-0.013	-0.016	36.733	-0.731	-0.731	0.000	0.000	0.000	0.000
274	A	276	ARG	1	0.796	0.864	37.421	15.257	15.257	0.000	0.000	0.000	0.000
275	A	277	PHE	0	0.032	0.015	35.588	-0.156	-0.156	0.000	0.000	0.000	0.000
276	A	278	THR	0	-0.056	-0.030	30.775	-0.165	-0.165	0.000	0.000	0.000	0.000
277	A	279	LEU	0	-0.018	0.018	32.582	-0.316	-0.316	0.000	0.000	0.000	0.000
278	A	280	HIS	1	0.822	0.883	27.889	21.173	21.173	0.000	0.000	0.000	0.000
279	A	281	LEU	0	0.023	0.011	29.839	-0.378	-0.378	0.000	0.000	0.000	0.000
280	A	282	ILE	0	0.027	0.022	25.571	0.236	0.236	0.000	0.000	0.000	0.000
281	A	283	GLU	-1	-0.811	-0.882	29.917	-16.611	-16.611	0.000	0.000	0.000	0.000
282	A	284	THR	0	-0.054	-0.043	29.575	0.250	0.250	0.000	0.000	0.000	0.000
283	A	285	THR	0	-0.067	-0.048	27.960	-0.208	-0.208	0.000	0.000	0.000	0.000
284	A	286	ILE	0	-0.030	-0.006	31.182	0.034	0.034	0.000	0.000	0.000	0.000
285	A	287	ALA	0	-0.014	0.002	34.800	0.228	0.228	0.000	0.000	0.000	0.000
286	A	288	GLU	-1	-0.767	-0.828	36.443	-14.595	-14.595	0.000	0.000	0.000	0.000
287	A	289	SER	0	0.031	0.003	39.190	-0.424	-0.424	0.000	0.000	0.000	0.000
288	A	290	TRP	0	-0.026	-0.028	41.539	0.426	0.426	0.000	0.000	0.000	0.000
289	A	291	ILE	0	0.015	0.019	44.552	-0.186	-0.186	0.000	0.000	0.000	0.000
290	A	292	THR	0	-0.017	-0.008	46.660	0.153	0.153	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.907	0.943	49.422	11.621	11.621	0.000	0.000	0.000	0.000
292	A	294	LYS	1	0.873	0.945	46.305	13.626	13.626	0.000	0.000	0.000	0.000
293	A	295	PRO	0	-0.010	0.011	52.615	0.008	0.008	0.000	0.000	0.000	0.000
294	A	296	THR	0	-0.027	-0.033	53.448	-0.163	-0.163	0.000	0.000	0.000	0.000
295	A	297	LYS	1	0.954	0.968	56.457	10.887	10.887	0.000	0.000	0.000	0.000
296	A	298	ASP	-1	-0.817	-0.881	56.826	-10.907	-10.907	0.000	0.000	0.000	0.000
297	A	299	GLY	0	0.000	-0.002	58.554	0.005	0.005	0.000	0.000	0.000	0.000
298	A	300	PHE	0	-0.035	-0.020	55.229	-0.122	-0.122	0.000	0.000	0.000	0.000
299	A	301	VAL	0	-0.007	0.000	49.859	0.002	0.002	0.000	0.000	0.000	0.000
300	A	302	THR	0	-0.036	-0.046	50.154	-0.038	-0.038	0.000	0.000	0.000	0.000
301	A	303	SER	0	-0.073	-0.048	45.385	-0.024	-0.024	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.045	0.033	41.916	0.129	0.129	0.000	0.000	0.000	0.000
303	A	305	GLU	-1	-0.799	-0.879	41.144	-14.832	-14.832	0.000	0.000	0.000	0.000
304	A	306	LEU	0	0.018	0.017	37.137	0.143	0.143	0.000	0.000	0.000	0.000
305	A	307	PHE	0	0.005	0.003	36.073	-0.244	-0.244	0.000	0.000	0.000	0.000
306	A	308	ALA	0	0.084	0.049	31.240	0.113	0.113	0.000	0.000	0.000	0.000
307	A	309	ALA	0	-0.012	-0.028	31.759	0.384	0.384	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.842	-0.901	29.731	-20.299	-20.299	0.000	0.000	0.000	0.000
309	A	311	GLY	0	0.022	0.020	32.630	0.163	0.163	0.000	0.000	0.000	0.000
310	A	312	THR	0	-0.091	-0.052	30.248	0.207	0.207	0.000	0.000	0.000	0.000
311	A	313	GLN	0	-0.027	-0.019	33.271	0.342	0.342	0.000	0.000	0.000	0.000
312	A	314	ILE	0	-0.023	-0.001	32.191	-0.513	-0.513	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.006	-0.015	33.649	-0.374	-0.374	0.000	0.000	0.000	0.000
314	A	316	GLN	0	-0.020	-0.003	36.458	0.007	0.007	0.000	0.000	0.000	0.000
315	A	317	LEU	0	-0.010	-0.003	39.182	-0.181	-0.181	0.000	0.000	0.000	0.000
316	A	318	TYR	0	0.013	0.000	42.595	0.119	0.119	0.000	0.000	0.000	0.000
317	A	319	GLY	0	0.074	0.043	46.237	-0.138	-0.138	0.000	0.000	0.000	0.000
318	A	320	GLN	0	-0.065	-0.035	48.292	0.117	0.117	0.000	0.000	0.000	0.000
319	A	321	ARG	1	0.793	0.883	49.440	12.218	12.218	0.000	0.000	0.000	0.000
320	A	322	THR	0	-0.033	-0.022	50.701	-0.254	-0.254	0.000	0.000	0.000	0.000
321	A	323	GLU	-1	-0.849	-0.920	52.984	-11.832	-11.832	0.000	0.000	0.000	0.000
322	A	324	GLY	0	-0.026	-0.003	55.019	0.104	0.104	0.000	0.000	0.000	0.000
323	A	325	GLN	0	-0.077	-0.038	56.088	0.200	0.200	0.000	0.000	0.000	0.000
324	A	326	PRO	0	0.039	0.035	56.349	-0.182	-0.182	0.000	0.000	0.000	0.000
325	A	327	GLU	-1	-0.752	-0.839	52.303	-12.221	-12.221	0.000	0.000	0.000	0.000
326	A	328	GLN	0	0.000	-0.003	51.689	0.218	0.218	0.000	0.000	0.000	0.000
327	A	329	THR	0	0.007	-0.011	54.684	-0.152	-0.152	0.000	0.000	0.000	0.000
328	A	330	GLN	0	0.032	0.026	52.874	0.018	0.018	0.000	0.000	0.000	0.000
329	A	331	TRP	0	-0.006	0.006	45.222	-0.198	-0.198	0.000	0.000	0.000	0.000
330	A	332	ARG	1	0.834	0.898	51.510	11.194	11.194	0.000	0.000	0.000	0.000
331	A	333	ASP	-1	-0.882	-0.947	53.823	-11.126	-11.126	0.000	0.000	0.000	0.000
332	A	334	GLN	0	-0.094	-0.075	49.290	-0.219	-0.219	0.000	0.000	0.000	0.000
333	A	335	ILE	0	-0.003	-0.009	47.244	-0.173	-0.173	0.000	0.000	0.000	0.000
334	A	336	ALA	0	-0.050	-0.024	50.328	-0.060	-0.060	0.000	0.000	0.000	0.000
335	A	337	ARG	1	0.777	0.872	51.177	12.220	12.220	0.000	0.000	0.000	0.000
336	A	338	LEU	0	-0.034	0.008	45.901	-0.196	-0.196	0.000	0.000	0.000	0.000
337	A	339	ASN	0	-0.023	-0.009	47.316	0.426	0.426	0.000	0.000	0.000	0.000
338	A	340	ASN	0	-0.023	-0.037	47.906	-0.290	-0.290	0.000	0.000	0.000	0.000
339	A	341	LYS	0	0.010	0.045	42.996	1.408	1.408	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)