FMO DATABASE

FMODB ID: 15MRZ

Calculation Name: 1PN2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1PN2

Chain ID: A

ChEMBL ID:

UniProt ID: P22414

Base Structure: X-ray

Registration Date: 2025-10-03

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	272
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3821725.189462
FMO2-HF: Nuclear repulsion	3716375.27284
FMO2-HF: Total energy	-105349.916622
FMO2-MP2: Total energy	-105662.41732

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
-69.792	-73.771	31.311	-14.528	-12.803	0.103

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : 0.001

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	6	VAL	0	0.032	0.028	3.847	0.541	1.902	-0.008	-0.475	-0.878	0.000
51	A	54	LYS	1	0.848	0.907	1.707	-48.628	-50.790	13.809	-6.801	-4.845	0.083
89	A	92	LYS	1	0.935	0.983	2.379	-3.135	-2.334	0.695	-0.395	-1.101	0.000
90	A	93	THR	0	-0.009	-0.001	3.409	2.792	3.237	0.004	-0.105	-0.345	0.000
91	A	94	THR	0	-0.038	-0.033	1.696	-16.301	-20.915	16.749	-6.834	-5.301	0.017
92	A	95	PHE	0	-0.058	-0.043	3.568	-7.355	-7.165	0.062	0.082	-0.333	0.003
4	A	7	TRP	0	-0.019	-0.002	6.472	0.717	0.717	0.000	0.000	0.000	0.000
5	A	8	ARG	1	0.949	0.964	9.230	5.232	5.232	0.000	0.000	0.000	0.000
6	A	9	PHE	0	-0.046	-0.010	11.977	0.042	0.042	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.825	-0.923	15.429	-1.439	-1.439	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.792	-0.912	19.082	-0.858	-0.858	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.964	0.993	21.832	1.293	1.293	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.905	-0.959	17.394	-1.561	-1.561	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.036	-0.006	19.663	0.132	0.132	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.013	0.019	21.382	0.112	0.112	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.041	-0.018	21.256	0.077	0.077	0.000	0.000	0.000	0.000
14	A	17	TYR	0	-0.015	-0.033	19.736	0.086	0.086	0.000	0.000	0.000	0.000
15	A	18	ASN	0	0.005	-0.030	22.367	0.124	0.124	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.030	-0.007	25.156	0.067	0.067	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.061	-0.027	24.289	0.048	0.048	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.046	-0.016	22.746	0.066	0.066	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.012	0.006	26.937	0.044	0.044	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.016	0.000	28.562	0.026	0.026	0.000	0.000	0.000	0.000
21	A	24	THR	0	-0.032	-0.034	30.420	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	25	THR	0	0.071	0.020	33.486	0.009	0.009	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.918	0.964	35.545	0.142	0.142	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.030	-0.016	32.378	0.009	0.009	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.060	0.036	31.874	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.894	0.980	29.959	0.067	0.067	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.043	-0.023	27.008	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.047	-0.039	27.061	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.038	-0.013	29.346	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.796	-0.905	26.417	-0.556	-0.556	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.093	-0.044	27.870	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.860	-0.929	30.517	-0.225	-0.225	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.010	-0.015	30.313	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.905	-0.964	29.995	-0.116	-0.116	0.000	0.000	0.000	0.000
35	A	38	PHE	0	-0.027	-0.003	23.819	0.012	0.012	0.000	0.000	0.000	0.000
36	A	39	GLN	0	-0.006	0.004	24.114	0.031	0.031	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.007	0.003	18.936	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	41	ILE	0	-0.006	0.008	22.354	0.090	0.090	0.000	0.000	0.000	0.000
39	A	42	PRO	0	0.061	0.023	19.959	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	43	THR	0	0.015	0.006	18.508	0.029	0.029	0.000	0.000	0.000	0.000
41	A	44	PHE	0	0.021	0.032	15.961	0.070	0.070	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.048	0.012	13.880	-0.152	-0.152	0.000	0.000	0.000	0.000
43	A	46	HIS	0	-0.031	-0.022	12.899	0.169	0.169	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.004	0.032	13.453	0.107	0.107	0.000	0.000	0.000	0.000
45	A	48	ILE	0	-0.015	-0.001	7.995	-0.203	-0.203	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.079	-0.063	9.518	0.432	0.432	0.000	0.000	0.000	0.000
47	A	50	PHE	0	-0.052	-0.052	12.045	0.216	0.216	0.000	0.000	0.000	0.000
48	A	51	ASN	0	-0.007	0.019	10.108	-0.385	-0.385	0.000	0.000	0.000	0.000
49	A	52	SER	0	0.068	0.037	7.114	-0.776	-0.776	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.048	0.035	8.885	0.872	0.872	0.000	0.000	0.000	0.000
52	A	55	SER	0	0.020	0.027	6.294	2.378	2.378	0.000	0.000	0.000	0.000
53	A	56	GLN	0	-0.009	-0.015	8.673	0.823	0.823	0.000	0.000	0.000	0.000
54	A	57	ASN	0	-0.009	-0.022	9.312	0.383	0.383	0.000	0.000	0.000	0.000
55	A	58	SER	0	-0.074	-0.050	7.079	1.672	1.672	0.000	0.000	0.000	0.000
56	A	59	PHE	0	0.076	0.041	9.235	0.515	0.515	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.010	-0.006	12.596	-0.169	-0.169	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.922	0.967	7.238	-6.901	-6.901	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.013	0.021	14.214	-0.114	-0.114	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.076	-0.035	16.979	-0.196	-0.196	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.882	0.945	19.287	-1.094	-1.094	0.000	0.000	0.000	0.000
62	A	65	ASN	0	0.027	-0.001	22.399	0.014	0.014	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.046	0.022	16.201	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	67	ASN	0	0.046	0.017	21.490	-0.113	-0.113	0.000	0.000	0.000	0.000
65	A	68	PRO	0	0.035	0.008	18.161	0.045	0.045	0.000	0.000	0.000	0.000
66	A	69	MET	0	-0.005	0.006	20.225	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.007	-0.006	23.432	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.029	0.007	17.493	0.077	0.077	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.010	-0.006	21.901	-0.107	-0.107	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.006	-0.003	18.274	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.005	-0.003	21.904	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.853	-0.948	21.987	0.895	0.895	0.000	0.000	0.000	0.000
73	A	76	HIS	0	-0.004	-0.013	14.935	0.085	0.085	0.000	0.000	0.000	0.000
74	A	77	TYR	0	-0.037	-0.030	17.223	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.028	-0.005	14.897	0.165	0.165	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.844	0.924	16.246	-1.223	-1.223	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.020	0.000	15.764	0.122	0.122	0.000	0.000	0.000	0.000
78	A	81	HIS	0	-0.075	-0.037	14.986	0.222	0.222	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.024	-0.022	16.679	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	83	TRP	0	0.017	0.011	18.273	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	84	PRO	0	0.037	0.007	21.334	0.009	0.009	0.000	0.000	0.000	0.000
82	A	85	PRO	0	-0.022	-0.013	18.197	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	86	PRO	0	-0.002	0.004	15.213	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	87	THR	0	0.002	-0.012	17.707	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-0.951	-0.975	17.632	-1.190	-1.190	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.019	0.019	15.044	0.145	0.145	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.899	-0.965	10.226	-5.122	-5.122	0.000	0.000	0.000	0.000
88	A	91	ILE	0	0.017	0.019	7.713	0.439	0.439	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.909	-0.947	6.408	11.572	11.572	0.000	0.000	0.000	0.000
94	A	97	PRO	0	-0.040	-0.007	9.029	-1.266	-1.266	0.000	0.000	0.000	0.000
95	A	98	ILE	0	0.027	0.019	12.660	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	99	ALA	0	0.025	0.001	15.532	-0.229	-0.229	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.051	-0.031	18.287	0.095	0.095	0.000	0.000	0.000	0.000
98	A	101	THR	0	0.036	0.023	20.575	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	102	PRO	0	0.001	0.016	24.342	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.956	0.963	26.553	-0.819	-0.819	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.029	0.021	29.536	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.023	-0.018	30.374	0.039	0.039	0.000	0.000	0.000	0.000
103	A	106	ASN	0	0.009	0.009	27.009	-0.056	-0.056	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.003	0.012	21.137	0.038	0.038	0.000	0.000	0.000	0.000
105	A	108	VAL	0	-0.011	0.004	22.676	-0.057	-0.057	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.014	-0.012	15.787	0.051	0.051	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.004	0.010	16.894	-0.123	-0.123	0.000	0.000	0.000	0.000
108	A	111	HIS	0	0.030	0.007	9.507	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.079	0.036	11.857	-0.592	-0.592	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.056	-0.032	7.673	0.970	0.970	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.970	0.989	7.411	-5.552	-5.552	0.000	0.000	0.000	0.000
112	A	115	SER	0	0.004	-0.009	6.565	1.693	1.693	0.000	0.000	0.000	0.000
113	A	116	VAL	0	0.015	0.007	6.571	-0.045	-0.045	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.728	-0.849	8.322	-2.403	-2.403	0.000	0.000	0.000	0.000
115	A	118	ASN	0	-0.110	-0.078	6.890	-0.507	-0.507	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.924	0.972	9.046	1.126	1.126	0.000	0.000	0.000	0.000
117	A	120	SER	0	-0.023	-0.038	12.130	0.263	0.263	0.000	0.000	0.000	0.000
118	A	121	GLY	0	-0.031	-0.010	9.841	0.272	0.272	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.866	-0.899	10.890	0.820	0.820	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.064	-0.037	10.743	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	124	ILE	0	0.045	0.027	11.676	-0.168	-0.168	0.000	0.000	0.000	0.000
122	A	125	TYR	0	0.060	0.020	11.653	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	126	SER	0	-0.024	-0.023	11.251	0.793	0.793	0.000	0.000	0.000	0.000
124	A	127	ASN	0	-0.016	-0.010	11.464	-0.714	-0.714	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.795	-0.897	13.068	2.708	2.708	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.010	0.028	14.997	-0.361	-0.361	0.000	0.000	0.000	0.000
127	A	130	THR	0	-0.005	-0.005	16.612	0.248	0.248	0.000	0.000	0.000	0.000
128	A	131	TYR	0	0.011	-0.001	14.345	-0.129	-0.129	0.000	0.000	0.000	0.000
129	A	132	PHE	0	-0.022	-0.015	20.276	0.064	0.064	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.024	-0.016	19.236	-0.098	-0.098	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.848	0.901	23.193	-0.289	-0.289	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.031	-0.031	25.958	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	136	CYS	0	-0.004	0.043	21.548	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	137	GLN	0	0.006	-0.014	24.180	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	138	ALA	0	0.049	0.015	20.769	0.045	0.045	0.000	0.000	0.000	0.000
136	A	139	ASP	-1	-0.822	-0.891	20.826	1.254	1.254	0.000	0.000	0.000	0.000
137	A	140	ASN	0	-0.034	-0.028	22.072	0.118	0.118	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.881	0.922	20.129	-1.660	-1.660	0.000	0.000	0.000	0.000
139	A	142	VAL	0	0.002	0.001	19.962	0.016	0.016	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.047	-0.025	15.425	-0.077	-0.077	0.000	0.000	0.000	0.000
141	A	144	ALA	0	0.009	0.006	14.992	0.160	0.160	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.889	-0.927	17.130	1.636	1.636	0.000	0.000	0.000	0.000
143	A	146	ARG	1	0.812	0.881	17.637	-1.418	-1.418	0.000	0.000	0.000	0.000
144	A	147	PRO	0	0.014	0.015	17.928	-0.176	-0.176	0.000	0.000	0.000	0.000
145	A	148	ALA	0	0.053	0.024	21.018	-0.056	-0.056	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.007	-0.008	22.993	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	150	ALA	0	0.012	0.010	19.944	-0.068	-0.068	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.015	-0.016	21.922	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	152	ASN	0	0.002	0.022	24.546	-0.106	-0.106	0.000	0.000	0.000	0.000
150	A	153	GLN	0	-0.016	-0.019	27.236	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	154	PHE	0	-0.011	-0.003	26.300	-0.051	-0.051	0.000	0.000	0.000	0.000
152	A	155	LEU	0	0.001	0.001	31.729	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.033	0.024	35.046	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	157	PRO	0	-0.013	-0.004	36.869	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.912	0.952	40.011	-0.338	-0.338	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.753	0.848	39.313	-0.281	-0.281	0.000	0.000	0.000	0.000
157	A	160	ALA	0	0.038	0.014	42.823	0.008	0.008	0.000	0.000	0.000	0.000
158	A	161	PRO	0	-0.012	-0.007	39.212	0.006	0.006	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.766	-0.836	39.629	0.219	0.219	0.000	0.000	0.000	0.000
160	A	163	TYR	0	-0.026	-0.029	35.612	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	164	GLN	0	-0.008	-0.010	38.199	0.013	0.013	0.000	0.000	0.000	0.000
162	A	165	VAL	0	-0.007	0.007	35.443	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.754	-0.832	36.779	0.077	0.077	0.000	0.000	0.000	0.000
164	A	167	VAL	0	-0.019	-0.022	31.945	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.011	0.001	34.876	0.008	0.008	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.023	0.002	31.201	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	170	SER	0	0.032	0.012	33.175	0.005	0.005	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.865	-0.952	33.236	-0.113	-0.113	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.898	-0.946	32.428	-0.270	-0.270	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.041	-0.024	28.348	-0.042	-0.042	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.006	-0.001	26.724	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	175	ALA	0	-0.029	-0.032	25.782	-0.051	-0.051	0.000	0.000	0.000	0.000
173	A	176	LEU	0	0.036	0.030	26.273	-0.072	-0.072	0.000	0.000	0.000	0.000
174	A	177	TYR	0	0.080	0.021	19.708	-0.077	-0.077	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.867	0.929	21.204	0.498	0.498	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.072	-0.033	20.337	-0.140	-0.140	0.000	0.000	0.000	0.000
177	A	180	SER	0	0.048	0.027	18.634	-0.159	-0.159	0.000	0.000	0.000	0.000
178	A	181	GLY	0	0.002	0.000	15.925	-0.126	-0.126	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.839	-0.916	16.516	-0.257	-0.257	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.949	0.970	17.869	1.207	1.207	0.000	0.000	0.000	0.000
181	A	184	ASN	0	0.030	0.028	19.739	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	185	PRO	0	0.053	0.014	21.132	0.029	0.029	0.000	0.000	0.000	0.000
183	A	186	LEU	0	-0.009	0.010	23.735	0.012	0.012	0.000	0.000	0.000	0.000
184	A	187	HIS	1	0.799	0.890	21.636	0.111	0.111	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.003	-0.004	26.081	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.790	-0.891	28.106	-0.251	-0.251	0.000	0.000	0.000	0.000
187	A	190	PRO	0	0.048	-0.001	29.858	0.039	0.039	0.000	0.000	0.000	0.000
188	A	191	ASN	0	-0.055	-0.024	31.689	0.061	0.061	0.000	0.000	0.000	0.000
189	A	192	PHE	0	0.020	0.004	26.054	0.034	0.034	0.000	0.000	0.000	0.000
190	A	193	ALA	0	-0.020	0.004	28.611	0.045	0.045	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.964	0.995	30.160	0.115	0.115	0.000	0.000	0.000	0.000
192	A	195	GLY	0	-0.009	0.004	30.253	0.028	0.028	0.000	0.000	0.000	0.000
193	A	196	ALA	0	-0.058	-0.023	27.080	0.045	0.045	0.000	0.000	0.000	0.000
194	A	197	LYS	1	0.881	0.947	28.926	-0.208	-0.208	0.000	0.000	0.000	0.000
195	A	198	PHE	0	0.036	0.016	27.852	0.024	0.024	0.000	0.000	0.000	0.000
196	A	199	PRO	0	-0.002	-0.002	33.145	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.953	0.980	34.425	0.017	0.017	0.000	0.000	0.000	0.000
198	A	201	PRO	0	-0.008	-0.010	29.388	0.030	0.030	0.000	0.000	0.000	0.000
199	A	202	ILE	0	0.020	0.022	27.034	0.007	0.007	0.000	0.000	0.000	0.000
200	A	203	LEU	0	0.047	0.021	27.180	-0.041	-0.041	0.000	0.000	0.000	0.000
201	A	204	HIS	0	-0.085	-0.040	21.053	0.098	0.098	0.000	0.000	0.000	0.000
202	A	205	GLY	0	0.044	0.024	23.789	0.005	0.005	0.000	0.000	0.000	0.000
203	A	206	MET	0	0.013	0.001	18.419	0.050	0.050	0.000	0.000	0.000	0.000
204	A	207	CYS	0	0.022	0.039	21.746	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	208	THR	0	0.027	0.014	24.350	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	209	TYR	0	-0.016	-0.022	20.893	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	210	GLY	0	0.003	-0.002	23.831	0.019	0.019	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.023	0.013	24.353	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.030	-0.022	27.642	0.006	0.006	0.000	0.000	0.000	0.000
210	A	213	ALA	0	0.010	0.004	24.899	0.004	0.004	0.000	0.000	0.000	0.000
211	A	214	LYS	1	0.798	0.886	26.855	0.095	0.095	0.000	0.000	0.000	0.000
212	A	215	ALA	0	0.027	0.005	28.341	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.036	-0.016	28.888	0.006	0.006	0.000	0.000	0.000	0.000
214	A	217	ILE	0	0.008	0.007	25.428	0.004	0.004	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.807	-0.882	30.097	-0.055	-0.055	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.855	0.951	33.256	-0.115	-0.115	0.000	0.000	0.000	0.000
217	A	220	PHE	0	-0.035	-0.045	32.274	0.005	0.005	0.000	0.000	0.000	0.000
218	A	221	GLY	0	0.055	0.051	31.525	0.016	0.016	0.000	0.000	0.000	0.000
219	A	222	MET	0	-0.019	-0.009	25.422	0.035	0.035	0.000	0.000	0.000	0.000
220	A	223	PHE	0	0.016	0.008	22.185	0.019	0.019	0.000	0.000	0.000	0.000
221	A	224	ASN	0	0.045	0.021	21.608	0.005	0.005	0.000	0.000	0.000	0.000
222	A	225	GLU	-1	-0.807	-0.862	20.533	1.177	1.177	0.000	0.000	0.000	0.000
223	A	226	ILE	0	-0.012	0.008	20.693	-0.097	-0.097	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.777	0.904	21.176	-0.698	-0.698	0.000	0.000	0.000	0.000
225	A	228	ALA	0	0.003	-0.002	23.102	-0.095	-0.095	0.000	0.000	0.000	0.000
226	A	229	ARG	1	0.915	0.960	23.877	-0.480	-0.480	0.000	0.000	0.000	0.000
227	A	230	PHE	0	-0.028	-0.015	21.813	-0.079	-0.079	0.000	0.000	0.000	0.000
228	A	231	THR	0	-0.115	-0.091	27.259	0.043	0.043	0.000	0.000	0.000	0.000
229	A	232	GLY	0	0.020	0.016	30.548	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.051	-0.010	29.708	0.002	0.002	0.000	0.000	0.000	0.000
231	A	234	VAL	0	0.074	0.045	30.179	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	235	PHE	0	-0.073	-0.045	30.971	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	236	PRO	0	-0.010	-0.006	30.894	0.007	0.007	0.000	0.000	0.000	0.000
234	A	237	GLY	0	0.030	0.024	33.461	0.010	0.010	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.796	-0.837	35.386	0.069	0.069	0.000	0.000	0.000	0.000
236	A	239	THR	0	-0.007	-0.019	36.079	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.019	-0.006	30.831	0.026	0.026	0.000	0.000	0.000	0.000
238	A	241	ARG	1	0.836	0.874	35.284	-0.103	-0.103	0.000	0.000	0.000	0.000
239	A	242	VAL	0	-0.022	0.004	32.249	0.026	0.026	0.000	0.000	0.000	0.000
240	A	243	LEU	0	-0.028	-0.017	34.775	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	244	ALA	0	0.011	-0.007	34.591	0.026	0.026	0.000	0.000	0.000	0.000
242	A	245	TRP	0	-0.041	-0.030	35.383	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.885	0.947	35.300	-0.244	-0.244	0.000	0.000	0.000	0.000
244	A	247	GLU	-1	-0.810	-0.895	34.676	0.326	0.326	0.000	0.000	0.000	0.000
245	A	248	SER	0	-0.004	-0.003	34.045	0.029	0.029	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.903	-0.959	35.768	0.260	0.260	0.000	0.000	0.000	0.000
247	A	250	ASP	-1	-0.816	-0.924	30.338	0.484	0.484	0.000	0.000	0.000	0.000
248	A	251	THR	0	-0.048	-0.018	29.517	0.035	0.035	0.000	0.000	0.000	0.000
249	A	252	ILE	0	-0.034	-0.004	30.612	-0.030	-0.030	0.000	0.000	0.000	0.000
250	A	253	VAL	0	0.002	0.004	30.556	0.036	0.036	0.000	0.000	0.000	0.000
251	A	254	PHE	0	-0.012	-0.019	26.626	-0.043	-0.043	0.000	0.000	0.000	0.000
252	A	255	GLN	0	-0.023	-0.009	31.830	0.011	0.011	0.000	0.000	0.000	0.000
253	A	256	THR	0	-0.005	-0.025	30.304	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	257	HIS	0	-0.014	-0.018	32.858	0.009	0.009	0.000	0.000	0.000	0.000
255	A	258	VAL	0	-0.002	0.003	34.425	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	259	VAL	0	-0.012	-0.013	36.833	0.011	0.011	0.000	0.000	0.000	0.000
257	A	260	ASP	-1	-0.821	-0.905	39.141	0.031	0.031	0.000	0.000	0.000	0.000
258	A	261	ARG	1	0.722	0.802	34.735	-0.106	-0.106	0.000	0.000	0.000	0.000
259	A	262	GLY	0	0.006	0.030	41.115	0.011	0.011	0.000	0.000	0.000	0.000
260	A	263	THR	0	-0.045	-0.018	36.693	0.018	0.018	0.000	0.000	0.000	0.000
261	A	264	ILE	0	0.022	0.010	33.308	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	265	ALA	0	0.016	0.030	30.702	0.021	0.021	0.000	0.000	0.000	0.000
263	A	266	ILE	0	-0.025	-0.011	26.498	0.037	0.037	0.000	0.000	0.000	0.000
264	A	267	ASN	0	0.047	0.030	29.557	-0.027	-0.027	0.000	0.000	0.000	0.000
265	A	268	ASN	0	-0.019	-0.021	29.047	0.029	0.029	0.000	0.000	0.000	0.000
266	A	269	ALA	0	0.028	0.024	27.472	0.075	0.075	0.000	0.000	0.000	0.000
267	A	270	ALA	0	0.011	0.004	26.960	-0.045	-0.045	0.000	0.000	0.000	0.000
268	A	271	ILE	0	0.012	0.000	25.459	0.050	0.050	0.000	0.000	0.000	0.000
269	A	272	LYS	1	0.874	0.944	25.461	-0.633	-0.633	0.000	0.000	0.000	0.000
270	A	273	LEU	0	0.002	-0.014	26.091	0.000	0.000	0.000	0.000	0.000	0.000
271	A	274	VAL	0	-0.069	-0.033	25.223	0.054	0.054	0.000	0.000	0.000	0.000
272	A	275	GLY	-1	-0.910	-0.943	27.902	0.195	0.195	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)