FMO DATABASE

FMODB ID: 9R1M2

Calculation Name: 4PY3-G-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4PY3

Chain ID: G

ChEMBL ID:

UniProt ID: E6YV77

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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2726791.536116
FMO2-HF: Nuclear repulsion	2637577.049718
FMO2-HF: Total energy	-89214.486398
FMO2-MP2: Total energy	-89470.660726

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:HIS)

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

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.
31.199	33.949	-0.001	-0.964	-1.784	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.875 / q_NPA : 0.922

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	ALA	0	0.031	0.038	3.800	5.359	7.157	-0.003	-0.742	-1.053	-0.002
4	A	11	ARG	1	0.822	0.902	4.082	37.491	38.000	-0.001	-0.133	-0.375	0.000
5	A	12	ASN	0	-0.013	-0.015	3.717	4.931	5.374	0.003	-0.089	-0.356	0.001
6	A	13	TYR	0	0.060	0.026	7.522	2.149	2.149	0.000	0.000	0.000	0.000
7	A	14	ALA	0	-0.048	-0.004	9.929	2.688	2.688	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.022	0.002	10.297	-1.272	-1.272	0.000	0.000	0.000	0.000
9	A	16	PRO	0	0.033	0.010	8.758	-0.751	-0.751	0.000	0.000	0.000	0.000
10	A	17	HIS	0	0.031	0.023	9.846	-1.879	-1.879	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.044	-0.016	12.894	0.172	0.172	0.000	0.000	0.000	0.000
12	A	19	ASN	0	0.051	0.013	12.408	-1.228	-1.228	0.000	0.000	0.000	0.000
13	A	20	THR	0	-0.060	-0.039	13.495	-0.437	-0.437	0.000	0.000	0.000	0.000
14	A	21	LEU	0	0.011	0.008	12.812	-0.830	-0.830	0.000	0.000	0.000	0.000
15	A	22	LYS	1	0.842	0.924	8.865	26.891	26.891	0.000	0.000	0.000	0.000
16	A	23	ASN	0	-0.065	-0.059	15.284	0.895	0.895	0.000	0.000	0.000	0.000
17	A	24	LYS	1	0.944	0.967	18.865	13.983	13.983	0.000	0.000	0.000	0.000
18	A	25	HIS	0	-0.020	-0.003	21.308	0.585	0.585	0.000	0.000	0.000	0.000
19	A	26	ASN	0	-0.001	0.004	20.004	0.296	0.296	0.000	0.000	0.000	0.000
20	A	27	ILE	0	-0.064	-0.026	21.083	0.238	0.238	0.000	0.000	0.000	0.000
21	A	28	MET	0	0.083	0.046	17.104	-0.891	-0.891	0.000	0.000	0.000	0.000
22	A	29	SER	0	-0.013	0.011	19.969	-0.518	-0.518	0.000	0.000	0.000	0.000
23	A	30	THR	0	0.080	0.017	18.449	0.137	0.137	0.000	0.000	0.000	0.000
24	A	31	LYS	1	0.973	0.997	20.742	10.772	10.772	0.000	0.000	0.000	0.000
25	A	32	LYS	1	0.972	0.983	24.397	11.284	11.284	0.000	0.000	0.000	0.000
26	A	33	LEU	0	0.023	0.018	19.010	0.356	0.356	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.034	0.014	22.982	0.199	0.199	0.000	0.000	0.000	0.000
28	A	35	HIS	0	-0.028	-0.023	24.172	0.445	0.445	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.005	0.005	26.178	0.351	0.351	0.000	0.000	0.000	0.000
30	A	37	CYS	0	-0.069	-0.019	22.137	0.161	0.161	0.000	0.000	0.000	0.000
31	A	38	GLU	-1	-0.833	-0.923	25.520	-10.336	-10.336	0.000	0.000	0.000	0.000
32	A	39	HIS	0	-0.050	-0.023	28.200	0.661	0.661	0.000	0.000	0.000	0.000
33	A	40	TYR	0	-0.009	-0.022	27.443	0.406	0.406	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.082	0.057	27.091	0.206	0.206	0.000	0.000	0.000	0.000
35	A	42	LYS	1	0.957	0.976	28.975	9.369	9.369	0.000	0.000	0.000	0.000
36	A	43	LYS	1	0.884	0.945	32.433	9.039	9.039	0.000	0.000	0.000	0.000
37	A	44	ALA	0	0.029	0.027	30.285	0.267	0.267	0.000	0.000	0.000	0.000
38	A	45	ILE	0	0.027	0.011	30.707	0.228	0.228	0.000	0.000	0.000	0.000
39	A	46	ILE	0	-0.041	-0.016	33.764	0.246	0.246	0.000	0.000	0.000	0.000
40	A	47	ASN	0	-0.027	-0.021	35.208	0.511	0.511	0.000	0.000	0.000	0.000
41	A	48	LEU	0	0.070	0.043	31.155	0.134	0.134	0.000	0.000	0.000	0.000
42	A	49	ASN	0	-0.023	-0.020	35.076	0.009	0.009	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.854	0.931	38.127	8.181	8.181	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.864	-0.891	34.304	-9.247	-9.247	0.000	0.000	0.000	0.000
45	A	52	PRO	0	-0.019	-0.015	38.478	0.026	0.026	0.000	0.000	0.000	0.000
46	A	53	LEU	0	0.013	0.019	37.655	-0.254	-0.254	0.000	0.000	0.000	0.000
47	A	54	PRO	0	-0.033	-0.003	33.783	0.176	0.176	0.000	0.000	0.000	0.000
48	A	55	GLN	0	0.001	-0.013	36.700	0.167	0.167	0.000	0.000	0.000	0.000
49	A	56	LYS	1	0.903	0.964	33.065	9.313	9.313	0.000	0.000	0.000	0.000
50	A	57	PHE	0	0.033	0.026	32.399	-0.204	-0.204	0.000	0.000	0.000	0.000
51	A	58	ASP	-1	-0.838	-0.925	28.973	-10.582	-10.582	0.000	0.000	0.000	0.000
52	A	59	SER	0	-0.006	-0.056	23.557	-0.262	-0.262	0.000	0.000	0.000	0.000
53	A	60	SER	0	-0.051	-0.020	24.673	-0.660	-0.660	0.000	0.000	0.000	0.000
54	A	61	TYR	0	0.041	0.024	26.776	-0.156	-0.156	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.016	-0.007	23.215	-0.095	-0.095	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.921	0.965	20.685	13.742	13.742	0.000	0.000	0.000	0.000
57	A	64	TYR	0	-0.012	-0.026	23.893	-0.334	-0.334	0.000	0.000	0.000	0.000
58	A	65	ILE	0	0.007	0.009	27.037	0.033	0.033	0.000	0.000	0.000	0.000
59	A	66	HIS	0	-0.021	-0.001	19.138	0.165	0.165	0.000	0.000	0.000	0.000
60	A	67	GLN	0	0.016	-0.002	23.768	-0.249	-0.249	0.000	0.000	0.000	0.000
61	A	68	ARG	1	0.837	0.898	24.641	10.351	10.351	0.000	0.000	0.000	0.000
62	A	69	LEU	0	-0.066	-0.024	25.345	0.203	0.203	0.000	0.000	0.000	0.000
63	A	70	PHE	0	0.000	-0.013	21.798	-0.073	-0.073	0.000	0.000	0.000	0.000
64	A	71	GLU	-1	-0.795	-0.879	23.116	-11.822	-11.822	0.000	0.000	0.000	0.000
65	A	72	SER	0	-0.031	-0.013	24.405	0.027	0.027	0.000	0.000	0.000	0.000
66	A	73	THR	0	-0.025	-0.019	21.236	0.222	0.222	0.000	0.000	0.000	0.000
67	A	74	PHE	0	0.009	-0.007	18.117	-0.528	-0.528	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.856	-0.937	16.026	-17.134	-17.134	0.000	0.000	0.000	0.000
69	A	76	TRP	0	-0.025	0.003	15.167	0.250	0.250	0.000	0.000	0.000	0.000
70	A	77	ALA	0	-0.046	-0.012	17.352	-0.119	-0.119	0.000	0.000	0.000	0.000
71	A	78	GLY	0	0.042	0.016	20.586	0.329	0.329	0.000	0.000	0.000	0.000
72	A	79	TYR	0	-0.059	-0.026	16.381	0.087	0.087	0.000	0.000	0.000	0.000
73	A	80	THR	0	-0.041	-0.049	16.389	0.048	0.048	0.000	0.000	0.000	0.000
74	A	81	ARG	1	0.738	0.847	11.343	21.327	21.327	0.000	0.000	0.000	0.000
75	A	82	ASP	-1	-0.764	-0.855	10.629	-21.938	-21.938	0.000	0.000	0.000	0.000
76	A	83	PHE	0	-0.028	-0.004	12.472	-0.139	-0.139	0.000	0.000	0.000	0.000
77	A	84	SER	0	-0.022	-0.035	8.611	-0.934	-0.934	0.000	0.000	0.000	0.000
78	A	85	PHE	0	-0.010	0.001	10.860	1.652	1.652	0.000	0.000	0.000	0.000
79	A	86	THR	0	-0.022	-0.014	11.185	-2.198	-2.198	0.000	0.000	0.000	0.000
80	A	87	PHE	0	-0.039	-0.030	10.863	1.194	1.194	0.000	0.000	0.000	0.000
81	A	88	ASP	-1	-0.889	-0.943	13.220	-15.313	-15.313	0.000	0.000	0.000	0.000
82	A	89	ASP	-1	-0.816	-0.863	10.610	-23.234	-23.234	0.000	0.000	0.000	0.000
83	A	90	GLY	0	0.022	0.014	11.279	-0.607	-0.607	0.000	0.000	0.000	0.000
84	A	91	THR	0	-0.142	-0.098	6.570	-2.289	-2.289	0.000	0.000	0.000	0.000
85	A	92	VAL	0	0.048	0.020	6.978	1.166	1.166	0.000	0.000	0.000	0.000
86	A	93	ALA	0	-0.048	-0.024	6.450	-4.836	-4.836	0.000	0.000	0.000	0.000
87	A	94	GLU	-1	-0.825	-0.900	6.593	-31.046	-31.046	0.000	0.000	0.000	0.000
88	A	95	MET	0	-0.098	-0.064	6.017	-6.867	-6.867	0.000	0.000	0.000	0.000
89	A	96	PRO	0	0.056	0.029	5.986	3.669	3.669	0.000	0.000	0.000	0.000
90	A	97	MET	0	0.023	0.023	7.822	3.170	3.170	0.000	0.000	0.000	0.000
91	A	98	MET	0	-0.020	-0.015	8.921	-2.642	-2.642	0.000	0.000	0.000	0.000
92	A	99	LYS	1	0.834	0.909	11.608	19.944	19.944	0.000	0.000	0.000	0.000
93	A	100	VAL	0	0.063	0.031	14.115	0.005	0.005	0.000	0.000	0.000	0.000
94	A	101	PRO	0	-0.007	-0.018	17.555	-0.121	-0.121	0.000	0.000	0.000	0.000
95	A	102	ASN	0	-0.078	-0.053	18.466	0.847	0.847	0.000	0.000	0.000	0.000
96	A	103	LEU	0	0.037	0.038	19.108	0.466	0.466	0.000	0.000	0.000	0.000
97	A	104	ASP	-1	-0.867	-0.909	17.422	-18.023	-18.023	0.000	0.000	0.000	0.000
98	A	105	ILE	0	0.008	0.009	18.359	0.191	0.191	0.000	0.000	0.000	0.000
99	A	106	PHE	0	-0.045	-0.033	11.093	-0.997	-0.997	0.000	0.000	0.000	0.000
100	A	107	TYR	0	0.028	0.023	15.182	0.853	0.853	0.000	0.000	0.000	0.000
101	A	108	VAL	0	-0.027	-0.006	15.335	-0.924	-0.924	0.000	0.000	0.000	0.000
102	A	109	GLN	0	0.021	0.016	12.462	-1.830	-1.830	0.000	0.000	0.000	0.000
103	A	110	GLY	0	-0.022	-0.023	11.472	0.882	0.882	0.000	0.000	0.000	0.000
104	A	111	ASN	0	-0.048	-0.028	12.442	0.587	0.587	0.000	0.000	0.000	0.000
105	A	112	ASP	-1	-0.792	-0.893	14.201	-16.956	-16.956	0.000	0.000	0.000	0.000
106	A	113	ILE	0	-0.041	0.000	14.079	1.268	1.268	0.000	0.000	0.000	0.000
107	A	114	GLN	0	-0.020	-0.038	17.524	1.841	1.841	0.000	0.000	0.000	0.000
108	A	115	GLU	-1	-0.986	-0.981	19.794	-12.512	-12.512	0.000	0.000	0.000	0.000
109	A	116	ASN	0	-0.020	-0.035	20.042	1.249	1.249	0.000	0.000	0.000	0.000
110	A	117	LEU	0	0.010	0.003	19.813	0.599	0.599	0.000	0.000	0.000	0.000
111	A	118	LYS	1	0.973	1.000	23.241	13.131	13.131	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.973	0.986	25.227	11.691	11.691	0.000	0.000	0.000	0.000
113	A	120	PHE	0	-0.009	-0.002	25.884	0.465	0.465	0.000	0.000	0.000	0.000
114	A	121	ASP	-1	-0.740	-0.861	26.850	-11.244	-11.244	0.000	0.000	0.000	0.000
115	A	122	GLN	0	-0.030	-0.018	29.279	0.301	0.301	0.000	0.000	0.000	0.000
116	A	123	LEU	0	-0.045	-0.005	29.400	0.408	0.408	0.000	0.000	0.000	0.000
117	A	124	LEU	0	0.033	0.018	30.337	0.340	0.340	0.000	0.000	0.000	0.000
118	A	125	ALA	0	-0.018	-0.004	33.330	0.307	0.307	0.000	0.000	0.000	0.000
119	A	126	SER	0	-0.069	-0.047	34.852	0.314	0.314	0.000	0.000	0.000	0.000
120	A	127	LYS	1	0.845	0.915	34.969	8.847	8.847	0.000	0.000	0.000	0.000
121	A	128	ASN	0	0.015	0.014	38.148	0.028	0.028	0.000	0.000	0.000	0.000
122	A	129	ASN	0	-0.014	-0.025	35.932	-0.142	-0.142	0.000	0.000	0.000	0.000
123	A	130	LEU	0	-0.023	-0.013	35.159	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	131	GLN	0	0.022	0.011	38.941	0.007	0.007	0.000	0.000	0.000	0.000
125	A	132	GLY	0	-0.024	-0.012	42.181	0.036	0.036	0.000	0.000	0.000	0.000
126	A	133	LEU	0	-0.017	0.017	40.478	0.102	0.102	0.000	0.000	0.000	0.000
127	A	134	SER	0	-0.030	-0.056	44.599	0.026	0.026	0.000	0.000	0.000	0.000
128	A	135	ARG	1	0.797	0.849	43.881	6.987	6.987	0.000	0.000	0.000	0.000
129	A	136	GLU	-1	-0.752	-0.868	42.694	-7.638	-7.638	0.000	0.000	0.000	0.000
130	A	137	GLU	-1	-0.826	-0.872	41.904	-7.110	-7.110	0.000	0.000	0.000	0.000
131	A	138	PHE	0	0.000	0.000	36.951	-0.219	-0.219	0.000	0.000	0.000	0.000
132	A	139	VAL	0	0.024	0.013	38.223	-0.307	-0.307	0.000	0.000	0.000	0.000
133	A	140	ASP	-1	-0.821	-0.898	37.325	-8.384	-8.384	0.000	0.000	0.000	0.000
134	A	141	GLU	-1	-0.797	-0.896	36.205	-8.810	-8.810	0.000	0.000	0.000	0.000
135	A	142	ALA	0	0.014	0.007	34.085	-0.355	-0.355	0.000	0.000	0.000	0.000
136	A	143	ALA	0	0.002	0.002	32.683	-0.371	-0.371	0.000	0.000	0.000	0.000
137	A	144	LYS	1	0.792	0.881	31.686	8.111	8.111	0.000	0.000	0.000	0.000
138	A	145	LEU	0	-0.002	-0.005	29.854	-0.439	-0.439	0.000	0.000	0.000	0.000
139	A	146	PHE	0	0.006	0.001	27.638	-0.524	-0.524	0.000	0.000	0.000	0.000
140	A	147	VAL	0	0.000	0.003	26.996	-0.489	-0.489	0.000	0.000	0.000	0.000
141	A	148	PHE	0	-0.028	0.002	24.001	-0.502	-0.502	0.000	0.000	0.000	0.000
142	A	149	LEU	0	0.013	0.016	22.966	-0.665	-0.665	0.000	0.000	0.000	0.000
143	A	150	ASN	0	-0.052	-0.043	22.448	-0.724	-0.724	0.000	0.000	0.000	0.000
144	A	151	SER	0	-0.003	-0.019	21.132	-0.767	-0.767	0.000	0.000	0.000	0.000
145	A	152	ILE	0	-0.009	-0.006	18.551	-0.922	-0.922	0.000	0.000	0.000	0.000
146	A	153	ALA	0	0.011	0.017	17.208	-1.150	-1.150	0.000	0.000	0.000	0.000
147	A	154	PRO	0	0.028	0.025	16.447	-1.258	-1.258	0.000	0.000	0.000	0.000
148	A	155	PHE	0	0.050	0.024	16.157	-0.865	-0.865	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.929	0.976	10.037	24.877	24.877	0.000	0.000	0.000	0.000
150	A	157	ALA	0	-0.011	-0.014	13.920	-0.425	-0.425	0.000	0.000	0.000	0.000
151	A	158	GLY	0	0.072	0.041	16.938	0.257	0.257	0.000	0.000	0.000	0.000
152	A	159	ASN	0	0.032	0.021	17.117	0.667	0.667	0.000	0.000	0.000	0.000
153	A	160	GLU	-1	-0.842	-0.926	20.891	-13.947	-13.947	0.000	0.000	0.000	0.000
154	A	161	PRO	0	-0.001	-0.004	23.581	0.451	0.451	0.000	0.000	0.000	0.000
155	A	162	THR	0	0.013	-0.012	23.265	0.440	0.440	0.000	0.000	0.000	0.000
156	A	163	GLN	0	0.007	0.007	23.928	-0.048	-0.048	0.000	0.000	0.000	0.000
157	A	164	ARG	1	0.813	0.882	26.851	11.273	11.273	0.000	0.000	0.000	0.000
158	A	165	VAL	0	0.065	0.032	29.567	0.303	0.303	0.000	0.000	0.000	0.000
159	A	166	PHE	0	-0.013	-0.011	28.613	0.282	0.282	0.000	0.000	0.000	0.000
160	A	167	PHE	0	0.006	-0.015	28.659	0.257	0.257	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.852	-0.922	32.702	-8.869	-8.869	0.000	0.000	0.000	0.000
162	A	169	LYS	1	0.844	0.928	33.931	8.828	8.828	0.000	0.000	0.000	0.000
163	A	170	LEU	0	0.000	0.008	33.047	0.191	0.191	0.000	0.000	0.000	0.000
164	A	171	ALA	0	-0.025	-0.018	35.877	0.225	0.225	0.000	0.000	0.000	0.000
165	A	172	GLU	-1	-0.872	-0.939	38.617	-7.796	-7.796	0.000	0.000	0.000	0.000
166	A	173	ALA	0	-0.004	-0.004	38.569	0.215	0.215	0.000	0.000	0.000	0.000
167	A	174	ALA	0	-0.042	-0.016	39.709	0.184	0.184	0.000	0.000	0.000	0.000
168	A	175	GLY	0	-0.014	0.011	41.558	0.155	0.155	0.000	0.000	0.000	0.000
169	A	176	HIS	1	0.736	0.861	41.591	7.410	7.410	0.000	0.000	0.000	0.000
170	A	177	GLN	0	0.062	0.025	40.641	0.107	0.107	0.000	0.000	0.000	0.000
171	A	178	LEU	0	-0.021	-0.016	34.965	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	179	ASP	-1	-0.769	-0.853	37.043	-8.244	-8.244	0.000	0.000	0.000	0.000
173	A	180	PHE	0	-0.026	-0.043	31.621	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	181	SER	0	-0.115	-0.071	34.669	-0.056	-0.056	0.000	0.000	0.000	0.000
175	A	182	VAL	0	0.011	0.016	36.313	0.118	0.118	0.000	0.000	0.000	0.000
176	A	183	ALA	0	-0.031	-0.014	35.214	0.133	0.133	0.000	0.000	0.000	0.000
177	A	184	THR	0	-0.053	-0.026	34.692	-0.142	-0.142	0.000	0.000	0.000	0.000
178	A	185	GLU	-1	-0.689	-0.819	27.826	-10.861	-10.861	0.000	0.000	0.000	0.000
179	A	186	LYS	1	0.923	0.954	29.981	8.593	8.593	0.000	0.000	0.000	0.000
180	A	187	ARG	1	0.742	0.853	31.419	8.232	8.232	0.000	0.000	0.000	0.000
181	A	188	ILE	0	0.059	0.041	28.520	-0.102	-0.102	0.000	0.000	0.000	0.000
182	A	189	MET	0	0.027	0.017	22.280	-0.197	-0.197	0.000	0.000	0.000	0.000
183	A	190	ARG	1	0.938	0.967	27.198	8.977	8.977	0.000	0.000	0.000	0.000
184	A	191	ALA	0	0.075	0.038	29.282	-0.124	-0.124	0.000	0.000	0.000	0.000
185	A	192	CYS	0	-0.057	-0.020	24.832	-0.070	-0.070	0.000	0.000	0.000	0.000
186	A	193	ILE	0	-0.005	-0.003	23.124	-0.329	-0.329	0.000	0.000	0.000	0.000
187	A	194	ASP	-1	-0.874	-0.941	25.923	-10.111	-10.111	0.000	0.000	0.000	0.000
188	A	195	GLY	0	-0.010	-0.015	27.872	0.053	0.053	0.000	0.000	0.000	0.000
189	A	196	MET	0	-0.064	-0.029	21.419	-0.476	-0.476	0.000	0.000	0.000	0.000
190	A	197	THR	0	-0.044	-0.026	24.381	-0.455	-0.455	0.000	0.000	0.000	0.000
191	A	198	LEU	0	-0.031	-0.008	26.506	0.250	0.250	0.000	0.000	0.000	0.000
192	A	199	LYS	1	0.975	0.978	29.673	8.756	8.756	0.000	0.000	0.000	0.000
193	A	200	ASP	-1	-0.836	-0.929	30.924	-8.863	-8.863	0.000	0.000	0.000	0.000
194	A	201	ASN	0	0.013	0.008	32.527	0.001	0.001	0.000	0.000	0.000	0.000
195	A	202	MET	0	-0.038	-0.014	34.100	0.192	0.192	0.000	0.000	0.000	0.000
196	A	203	ALA	0	0.019	0.033	29.648	0.068	0.068	0.000	0.000	0.000	0.000
197	A	204	TYR	0	0.041	0.011	30.299	-0.171	-0.171	0.000	0.000	0.000	0.000
198	A	205	LYS	1	0.830	0.921	33.378	8.373	8.373	0.000	0.000	0.000	0.000
199	A	206	GLU	-1	-0.855	-0.944	33.138	-8.366	-8.366	0.000	0.000	0.000	0.000
200	A	207	MET	0	-0.046	0.003	28.948	0.085	0.085	0.000	0.000	0.000	0.000
201	A	208	LYS	1	0.804	0.864	33.709	7.971	7.971	0.000	0.000	0.000	0.000
202	A	209	SER	0	-0.005	0.023	37.177	0.242	0.242	0.000	0.000	0.000	0.000
203	A	210	LEU	0	-0.041	-0.026	32.728	0.142	0.142	0.000	0.000	0.000	0.000
204	A	211	PHE	0	0.028	-0.002	32.011	0.055	0.055	0.000	0.000	0.000	0.000
205	A	212	GLU	-1	-0.785	-0.859	37.600	-7.001	-7.001	0.000	0.000	0.000	0.000
206	A	213	ASP	-1	-0.785	-0.872	39.712	-7.456	-7.456	0.000	0.000	0.000	0.000
207	A	214	ILE	0	-0.068	-0.036	35.118	0.139	0.139	0.000	0.000	0.000	0.000
208	A	215	SER	0	0.032	0.002	39.583	0.020	0.020	0.000	0.000	0.000	0.000
209	A	216	ASP	-1	-0.900	-0.932	41.646	-6.541	-6.541	0.000	0.000	0.000	0.000
210	A	217	PRO	0	0.001	-0.016	45.038	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	218	LYS	1	0.913	0.967	46.978	6.231	6.231	0.000	0.000	0.000	0.000
212	A	219	LYS	1	0.843	0.921	41.321	7.521	7.521	0.000	0.000	0.000	0.000
213	A	220	ILE	0	-0.043	-0.005	41.826	-0.109	-0.109	0.000	0.000	0.000	0.000
214	A	221	ALA	0	-0.003	-0.004	44.222	0.099	0.099	0.000	0.000	0.000	0.000
215	A	222	ALA	0	-0.015	-0.007	42.637	0.065	0.065	0.000	0.000	0.000	0.000
216	A	223	LEU	0	-0.054	-0.026	44.575	0.004	0.004	0.000	0.000	0.000	0.000
217	A	224	LYS	0	0.027	0.026	46.323	-0.015	-0.015	0.000	0.000	0.000	0.000

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