FMO DATABASE

FMODB ID: RL748

Calculation Name: 4RDB-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetone | 1,2-ethanediol

Ligand 3-letter code: ACN | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4RDB

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MXK0

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	305
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4212994.095784
FMO2-HF: Nuclear repulsion	4095584.797525
FMO2-HF: Total energy	-117409.298259
FMO2-MP2: Total energy	-117757.955852

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-24.844	-24.017	-0.002	-0.331	-0.494	-0.001

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.905

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	31	ARG	1	0.904	0.953	3.822	51.353	52.180	-0.002	-0.331	-0.494	-0.001
4	A	32	SER	0	0.087	0.062	6.473	1.408	1.408	0.000	0.000	0.000	0.000
5	A	33	ILE	0	0.019	0.023	9.742	-2.454	-2.454	0.000	0.000	0.000	0.000
6	A	34	GLU	-1	-0.838	-0.916	12.226	-21.714	-21.714	0.000	0.000	0.000	0.000
7	A	35	ILE	0	0.032	0.011	14.934	-0.232	-0.232	0.000	0.000	0.000	0.000
8	A	36	SER	0	-0.005	0.005	18.380	0.284	0.284	0.000	0.000	0.000	0.000
9	A	37	ILE	0	-0.016	-0.009	20.701	0.119	0.119	0.000	0.000	0.000	0.000
10	A	38	ARG	1	0.870	0.927	24.353	11.169	11.169	0.000	0.000	0.000	0.000
11	A	39	VAL	0	0.000	0.004	27.588	0.046	0.046	0.000	0.000	0.000	0.000
12	A	40	ASP	-1	-0.850	-0.913	31.281	-10.053	-10.053	0.000	0.000	0.000	0.000
13	A	41	ASP	-1	-0.823	-0.916	32.911	-8.903	-8.903	0.000	0.000	0.000	0.000
14	A	42	PHE	0	-0.071	-0.037	36.130	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	43	THR	-1	-0.751	-0.831	39.408	-8.301	-8.301	0.000	0.000	0.000	0.000
16	A	44	LYS	1	0.818	0.914	40.856	7.127	7.127	0.000	0.000	0.000	0.000
17	A	45	THR	0	-0.015	-0.024	44.408	0.077	0.077	0.000	0.000	0.000	0.000
18	A	46	GLY	0	0.037	0.025	47.158	0.095	0.095	0.000	0.000	0.000	0.000
19	A	47	GLU	-1	-0.836	-0.897	50.827	-6.128	-6.128	0.000	0.000	0.000	0.000
20	A	48	ALA	0	0.010	0.017	49.328	0.110	0.110	0.000	0.000	0.000	0.000
21	A	49	VAL	0	-0.007	-0.001	47.466	-0.085	-0.085	0.000	0.000	0.000	0.000
22	A	50	ARG	1	0.726	0.816	46.755	6.295	6.295	0.000	0.000	0.000	0.000
23	A	51	TYR	0	-0.039	-0.026	38.121	-0.131	-0.131	0.000	0.000	0.000	0.000
24	A	52	GLU	-1	-0.902	-0.926	43.472	-6.970	-6.970	0.000	0.000	0.000	0.000
25	A	53	ARG	0	-0.041	-0.021	34.724	-0.242	-0.242	0.000	0.000	0.000	0.000
26	A	54	ASN	0	-0.029	-0.034	39.890	0.078	0.078	0.000	0.000	0.000	0.000
27	A	55	GLN	0	0.050	0.042	36.404	-0.170	-0.170	0.000	0.000	0.000	0.000
28	A	56	GLY	0	0.025	0.024	37.868	-0.125	-0.125	0.000	0.000	0.000	0.000
29	A	57	SER	0	-0.061	-0.065	40.319	-0.166	-0.166	0.000	0.000	0.000	0.000
30	A	58	ALA	0	0.002	-0.012	37.996	-0.200	-0.200	0.000	0.000	0.000	0.000
31	A	59	ALA	0	0.022	0.017	37.850	-0.208	-0.208	0.000	0.000	0.000	0.000
32	A	60	GLU	-1	-0.732	-0.814	39.358	-7.717	-7.717	0.000	0.000	0.000	0.000
33	A	61	ARG	1	0.867	0.930	33.964	8.736	8.736	0.000	0.000	0.000	0.000
34	A	62	LEU	0	-0.003	0.024	33.939	-0.323	-0.323	0.000	0.000	0.000	0.000
35	A	63	ILE	0	-0.004	0.006	29.584	0.024	0.024	0.000	0.000	0.000	0.000
36	A	64	THR	0	-0.047	-0.036	32.738	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	65	ASN	0	-0.037	-0.026	30.737	-0.148	-0.148	0.000	0.000	0.000	0.000
38	A	66	LEU	0	0.044	0.023	25.455	0.071	0.071	0.000	0.000	0.000	0.000
39	A	67	TYR	0	-0.030	-0.050	27.839	-0.115	-0.115	0.000	0.000	0.000	0.000
40	A	68	LEU	0	-0.014	-0.003	21.397	0.000	0.000	0.000	0.000	0.000	0.000
41	A	69	LEU	0	-0.016	-0.014	24.559	0.104	0.104	0.000	0.000	0.000	0.000
42	A	70	LEU	0	0.025	0.012	17.639	0.023	0.023	0.000	0.000	0.000	0.000
43	A	71	PHE	0	0.029	0.018	21.321	-0.245	-0.245	0.000	0.000	0.000	0.000
44	A	72	ASP	-1	-0.730	-0.831	20.720	-14.101	-14.101	0.000	0.000	0.000	0.000
45	A	73	GLN	0	0.003	-0.036	19.717	0.343	0.343	0.000	0.000	0.000	0.000
46	A	74	SER	0	-0.129	-0.082	22.654	0.631	0.631	0.000	0.000	0.000	0.000
47	A	75	GLY	0	0.017	0.012	25.280	0.519	0.519	0.000	0.000	0.000	0.000
48	A	76	ALA	0	0.008	0.010	25.848	0.481	0.481	0.000	0.000	0.000	0.000
49	A	77	ASN	0	-0.051	-0.043	23.340	-0.256	-0.256	0.000	0.000	0.000	0.000
50	A	78	PRO	0	-0.007	0.008	22.899	-0.699	-0.699	0.000	0.000	0.000	0.000
51	A	79	ALA	0	0.018	0.021	20.098	0.259	0.259	0.000	0.000	0.000	0.000
52	A	80	LYS	1	0.768	0.862	22.046	11.010	11.010	0.000	0.000	0.000	0.000
53	A	81	TYR	0	0.030	0.014	18.003	-0.323	-0.323	0.000	0.000	0.000	0.000
54	A	82	TYR	0	-0.042	-0.031	24.384	0.417	0.417	0.000	0.000	0.000	0.000
55	A	83	ILE	0	-0.005	0.013	23.247	-0.127	-0.127	0.000	0.000	0.000	0.000
56	A	84	THR	0	0.018	-0.008	27.411	0.158	0.158	0.000	0.000	0.000	0.000
57	A	85	GLY	0	0.046	0.021	28.192	0.399	0.399	0.000	0.000	0.000	0.000
58	A	86	ASN	0	0.025	0.006	24.705	-0.102	-0.102	0.000	0.000	0.000	0.000
59	A	87	THR	0	-0.039	-0.022	22.342	-0.659	-0.659	0.000	0.000	0.000	0.000
60	A	88	PHE	0	-0.008	0.019	20.922	0.699	0.699	0.000	0.000	0.000	0.000
61	A	89	THR	0	-0.001	-0.015	21.984	-0.555	-0.555	0.000	0.000	0.000	0.000
62	A	90	GLY	0	0.051	0.032	18.398	0.211	0.211	0.000	0.000	0.000	0.000
63	A	91	GLY	0	0.028	0.014	18.053	-0.923	-0.923	0.000	0.000	0.000	0.000
64	A	92	THR	0	-0.046	-0.019	18.150	0.713	0.713	0.000	0.000	0.000	0.000
65	A	93	TRP	0	-0.018	-0.019	20.284	-0.277	-0.277	0.000	0.000	0.000	0.000
66	A	94	LEU	0	-0.005	-0.008	19.633	0.166	0.166	0.000	0.000	0.000	0.000
67	A	95	PRO	0	-0.003	0.004	23.216	-0.141	-0.141	0.000	0.000	0.000	0.000
68	A	96	ASP	-1	-0.885	-0.945	26.322	-11.145	-11.145	0.000	0.000	0.000	0.000
69	A	97	ASP	-1	-0.948	-0.975	21.151	-14.455	-14.455	0.000	0.000	0.000	0.000
70	A	98	MET	0	-0.065	-0.023	22.958	-0.290	-0.290	0.000	0.000	0.000	0.000
71	A	99	LYS	1	0.881	0.941	15.710	18.597	18.597	0.000	0.000	0.000	0.000
72	A	100	VAL	0	0.002	0.008	19.596	0.323	0.323	0.000	0.000	0.000	0.000
73	A	101	LYS	1	0.893	0.951	15.195	17.901	17.901	0.000	0.000	0.000	0.000
74	A	102	LEU	0	-0.004	-0.001	15.244	1.150	1.150	0.000	0.000	0.000	0.000
75	A	103	ASP	-1	-0.881	-0.963	13.702	-21.157	-21.157	0.000	0.000	0.000	0.000
76	A	104	MET	0	-0.049	0.004	12.509	-1.475	-1.475	0.000	0.000	0.000	0.000
77	A	105	THR	0	-0.018	-0.038	8.124	0.186	0.186	0.000	0.000	0.000	0.000
78	A	106	GLN	0	-0.043	-0.049	5.895	-5.179	-5.179	0.000	0.000	0.000	0.000
79	A	107	SER	0	-0.075	-0.068	7.655	3.695	3.695	0.000	0.000	0.000	0.000
80	A	108	GLU	-1	-0.898	-0.935	9.535	-18.318	-18.318	0.000	0.000	0.000	0.000
81	A	109	ALA	0	-0.037	-0.004	12.235	2.025	2.025	0.000	0.000	0.000	0.000
82	A	110	GLY	0	0.055	0.027	12.399	1.625	1.625	0.000	0.000	0.000	0.000
83	A	111	GLU	-1	-0.899	-0.942	13.802	-15.933	-15.933	0.000	0.000	0.000	0.000
84	A	112	ARG	1	0.792	0.879	16.566	18.520	18.520	0.000	0.000	0.000	0.000
85	A	113	LYS	1	0.849	0.916	19.364	12.236	12.236	0.000	0.000	0.000	0.000
86	A	114	VAL	0	-0.018	-0.008	19.216	0.184	0.184	0.000	0.000	0.000	0.000
87	A	115	TYR	0	-0.026	-0.044	22.476	0.561	0.561	0.000	0.000	0.000	0.000
88	A	116	VAL	0	-0.025	-0.015	24.060	-0.387	-0.387	0.000	0.000	0.000	0.000
89	A	117	VAL	0	-0.005	-0.007	26.840	0.446	0.446	0.000	0.000	0.000	0.000
90	A	118	ALA	0	0.038	0.016	29.690	-0.295	-0.295	0.000	0.000	0.000	0.000
91	A	119	ASN	0	0.008	-0.006	31.765	0.218	0.218	0.000	0.000	0.000	0.000
92	A	120	VAL	0	0.008	0.017	32.705	0.321	0.321	0.000	0.000	0.000	0.000
93	A	121	ASP	-1	-0.740	-0.851	35.363	-8.261	-8.261	0.000	0.000	0.000	0.000
94	A	122	ASN	0	0.025	-0.005	37.478	-0.288	-0.288	0.000	0.000	0.000	0.000
95	A	123	ALA	0	-0.006	0.019	38.665	-0.082	-0.082	0.000	0.000	0.000	0.000
96	A	124	VAL	0	0.053	0.014	34.908	-0.114	-0.114	0.000	0.000	0.000	0.000
97	A	125	LYS	1	0.809	0.906	31.688	9.873	9.873	0.000	0.000	0.000	0.000
98	A	126	THR	0	-0.005	-0.022	33.991	-0.219	-0.219	0.000	0.000	0.000	0.000
99	A	127	ALA	0	-0.011	-0.003	35.898	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	128	LEU	0	0.006	0.002	30.948	-0.132	-0.132	0.000	0.000	0.000	0.000
101	A	129	ASP	-1	-0.769	-0.843	31.119	-10.542	-10.542	0.000	0.000	0.000	0.000
102	A	130	ALA	0	-0.037	-0.015	31.942	-0.184	-0.184	0.000	0.000	0.000	0.000
103	A	131	VAL	0	-0.052	-0.007	30.320	0.028	0.028	0.000	0.000	0.000	0.000
104	A	132	ALA	0	0.003	0.013	30.515	-0.336	-0.336	0.000	0.000	0.000	0.000
105	A	133	ASN	0	-0.050	-0.039	29.284	-0.666	-0.666	0.000	0.000	0.000	0.000
106	A	134	GLU	-1	-0.760	-0.843	28.363	-11.354	-11.354	0.000	0.000	0.000	0.000
107	A	135	SER	0	-0.022	-0.016	30.318	0.152	0.152	0.000	0.000	0.000	0.000
108	A	136	ASP	-1	-0.746	-0.879	33.436	-9.226	-9.226	0.000	0.000	0.000	0.000
109	A	137	LEU	0	0.008	0.020	29.373	0.270	0.270	0.000	0.000	0.000	0.000
110	A	138	GLN	0	-0.055	-0.025	34.009	0.302	0.302	0.000	0.000	0.000	0.000
111	A	139	THR	0	-0.061	-0.052	37.315	0.314	0.314	0.000	0.000	0.000	0.000
112	A	140	VAL	0	-0.022	0.004	35.126	0.227	0.227	0.000	0.000	0.000	0.000
113	A	141	LYS	1	0.862	0.916	38.236	7.187	7.187	0.000	0.000	0.000	0.000
114	A	142	ARG	1	0.834	0.904	38.059	8.283	8.283	0.000	0.000	0.000	0.000
115	A	143	THR	0	-0.075	-0.065	42.587	0.060	0.060	0.000	0.000	0.000	0.000
116	A	144	THR	0	-0.009	-0.003	46.053	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	145	ALA	0	-0.031	-0.026	48.288	0.079	0.079	0.000	0.000	0.000	0.000
118	A	146	MET	0	0.013	0.002	51.691	0.168	0.168	0.000	0.000	0.000	0.000
119	A	147	PRO	0	-0.027	0.005	49.299	-0.084	-0.084	0.000	0.000	0.000	0.000
120	A	148	TRP	0	0.046	0.008	50.060	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	149	SER	0	-0.007	0.018	48.510	-0.065	-0.065	0.000	0.000	0.000	0.000
122	A	150	THR	0	-0.007	-0.024	49.904	0.183	0.183	0.000	0.000	0.000	0.000
123	A	151	ASP	-1	-0.890	-0.942	48.733	-6.477	-6.477	0.000	0.000	0.000	0.000
124	A	152	ILE	0	-0.073	-0.020	44.457	-0.185	-0.185	0.000	0.000	0.000	0.000
125	A	153	ALA	0	0.017	-0.015	44.947	0.111	0.111	0.000	0.000	0.000	0.000
126	A	154	SER	0	-0.058	-0.024	40.038	-0.180	-0.180	0.000	0.000	0.000	0.000
127	A	155	PRO	0	-0.011	0.001	37.330	0.150	0.150	0.000	0.000	0.000	0.000
128	A	156	PHE	0	0.056	0.009	38.234	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	157	LEU	0	-0.031	0.007	35.258	-0.251	-0.251	0.000	0.000	0.000	0.000
130	A	158	MET	0	-0.020	-0.006	32.675	0.050	0.050	0.000	0.000	0.000	0.000
131	A	159	SER	0	-0.050	-0.037	31.250	-0.173	-0.173	0.000	0.000	0.000	0.000
132	A	160	GLY	0	0.058	0.039	28.596	0.196	0.196	0.000	0.000	0.000	0.000
133	A	161	ASN	0	-0.069	-0.042	25.821	-0.373	-0.373	0.000	0.000	0.000	0.000
134	A	162	LYS	1	0.876	0.940	19.628	15.746	15.746	0.000	0.000	0.000	0.000
135	A	163	THR	0	0.008	0.013	21.200	-0.237	-0.237	0.000	0.000	0.000	0.000
136	A	164	HIS	0	-0.045	-0.039	13.944	1.559	1.559	0.000	0.000	0.000	0.000
137	A	165	ASP	-1	-0.781	-0.891	13.457	-24.021	-24.021	0.000	0.000	0.000	0.000
138	A	166	PHE	0	-0.010	-0.013	11.780	-0.775	-0.775	0.000	0.000	0.000	0.000
139	A	167	LEU	0	-0.039	-0.011	8.367	-4.236	-4.236	0.000	0.000	0.000	0.000
140	A	168	ALA	0	-0.026	0.001	8.645	-3.201	-3.201	0.000	0.000	0.000	0.000
141	A	169	ASN	0	-0.017	-0.020	10.132	-2.703	-2.703	0.000	0.000	0.000	0.000
142	A	170	ARG	1	0.806	0.906	7.463	32.025	32.025	0.000	0.000	0.000	0.000
143	A	171	LEU	0	-0.047	-0.016	10.509	1.268	1.268	0.000	0.000	0.000	0.000
144	A	172	LEU	0	-0.012	0.015	13.874	0.409	0.409	0.000	0.000	0.000	0.000
145	A	173	ASP	-1	-0.846	-0.919	17.092	-14.841	-14.841	0.000	0.000	0.000	0.000
146	A	174	ASN	0	-0.010	-0.033	19.498	0.539	0.539	0.000	0.000	0.000	0.000
147	A	175	VAL	0	-0.023	-0.009	22.181	0.181	0.181	0.000	0.000	0.000	0.000
148	A	176	PRO	0	-0.025	-0.011	24.620	0.168	0.168	0.000	0.000	0.000	0.000
149	A	177	LEU	0	-0.015	-0.008	27.802	0.135	0.135	0.000	0.000	0.000	0.000
150	A	178	VAL	0	0.032	0.011	30.410	0.277	0.277	0.000	0.000	0.000	0.000
151	A	179	ARG	1	0.816	0.889	33.795	8.796	8.796	0.000	0.000	0.000	0.000
152	A	180	ALA	0	0.020	-0.009	36.859	0.099	0.099	0.000	0.000	0.000	0.000
153	A	181	ILE	0	-0.059	-0.013	38.575	0.173	0.173	0.000	0.000	0.000	0.000
154	A	182	ALA	0	0.013	0.011	41.429	-0.163	-0.163	0.000	0.000	0.000	0.000
155	A	183	LYS	1	0.844	0.898	44.130	7.340	7.340	0.000	0.000	0.000	0.000
156	A	184	VAL	0	-0.017	-0.005	46.226	0.004	0.004	0.000	0.000	0.000	0.000
157	A	185	GLU	-1	-0.750	-0.870	49.830	-6.482	-6.482	0.000	0.000	0.000	0.000
158	A	186	LEU	0	-0.018	-0.006	51.668	0.011	0.011	0.000	0.000	0.000	0.000
159	A	187	ASN	0	-0.060	-0.037	53.630	0.027	0.027	0.000	0.000	0.000	0.000
160	A	188	ILE	0	0.034	0.013	57.451	0.006	0.006	0.000	0.000	0.000	0.000
161	A	189	SER	0	0.021	0.010	61.267	0.014	0.014	0.000	0.000	0.000	0.000
162	A	190	LEU	0	-0.032	-0.020	63.983	0.008	0.008	0.000	0.000	0.000	0.000
163	A	191	SER	0	0.034	-0.016	67.448	0.066	0.066	0.000	0.000	0.000	0.000
164	A	192	GLU	-1	-0.949	-0.995	70.482	-4.334	-4.334	0.000	0.000	0.000	0.000
165	A	193	LYS	1	0.818	0.923	73.322	4.457	4.457	0.000	0.000	0.000	0.000
166	A	194	PHE	0	0.011	-0.015	70.140	0.040	0.040	0.000	0.000	0.000	0.000
167	A	195	GLN	0	-0.068	-0.015	69.913	0.009	0.009	0.000	0.000	0.000	0.000
168	A	196	ILE	0	0.012	0.002	72.196	0.063	0.063	0.000	0.000	0.000	0.000
169	A	197	VAL	0	-0.011	-0.006	72.472	-0.065	-0.065	0.000	0.000	0.000	0.000
170	A	198	PRO	0	-0.043	-0.005	69.362	0.041	0.041	0.000	0.000	0.000	0.000
171	A	199	ILE	0	0.010	-0.001	72.298	0.011	0.011	0.000	0.000	0.000	0.000
172	A	200	ILE	0	-0.028	-0.001	67.129	-0.071	-0.071	0.000	0.000	0.000	0.000
173	A	201	VAL	0	-0.004	-0.010	68.406	0.057	0.057	0.000	0.000	0.000	0.000
174	A	202	ASN	0	-0.033	-0.029	65.165	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	203	GLY	0	0.035	0.024	63.805	-0.090	-0.090	0.000	0.000	0.000	0.000
176	A	204	SER	0	0.004	0.013	63.470	-0.071	-0.071	0.000	0.000	0.000	0.000
177	A	205	LEU	0	-0.006	0.006	64.815	0.097	0.097	0.000	0.000	0.000	0.000
178	A	206	SER	0	-0.050	-0.043	66.897	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	207	GLU	-1	-0.817	-0.912	69.222	-4.509	-4.509	0.000	0.000	0.000	0.000
180	A	208	PHE	0	0.024	0.020	65.896	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	209	LYS	1	0.810	0.910	65.140	4.817	4.817	0.000	0.000	0.000	0.000
182	A	210	PHE	0	-0.006	-0.010	57.700	0.004	0.004	0.000	0.000	0.000	0.000
183	A	211	ARG	1	0.781	0.885	60.363	5.167	5.167	0.000	0.000	0.000	0.000
184	A	212	TYR	0	0.057	0.033	54.935	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	213	VAL	0	0.018	-0.003	57.396	0.053	0.053	0.000	0.000	0.000	0.000
186	A	214	ASN	0	-0.027	-0.014	55.829	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	215	PHE	0	0.054	0.025	51.806	-0.119	-0.119	0.000	0.000	0.000	0.000
188	A	216	ASP	-1	-0.740	-0.865	47.773	-6.793	-6.793	0.000	0.000	0.000	0.000
189	A	217	LYS	1	0.966	0.985	49.000	6.152	6.152	0.000	0.000	0.000	0.000
190	A	218	GLU	-1	-0.767	-0.817	44.590	-7.162	-7.162	0.000	0.000	0.000	0.000
191	A	219	THR	0	-0.018	-0.034	40.220	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	220	TYR	0	0.015	0.003	39.262	-0.069	-0.069	0.000	0.000	0.000	0.000
193	A	221	VAL	0	0.029	0.026	33.253	-0.096	-0.096	0.000	0.000	0.000	0.000
194	A	222	VAL	0	0.010	0.022	32.645	-0.185	-0.185	0.000	0.000	0.000	0.000
195	A	223	LYS	1	0.821	0.893	35.719	8.109	8.109	0.000	0.000	0.000	0.000
196	A	224	PRO	0	0.023	0.018	38.268	-0.129	-0.129	0.000	0.000	0.000	0.000
197	A	225	THR	0	-0.013	0.002	39.485	0.047	0.047	0.000	0.000	0.000	0.000
198	A	226	THR	0	-0.049	-0.030	40.773	0.124	0.124	0.000	0.000	0.000	0.000
199	A	227	LYS	1	0.758	0.878	43.262	7.227	7.227	0.000	0.000	0.000	0.000
200	A	228	PRO	0	-0.022	-0.008	44.657	0.147	0.147	0.000	0.000	0.000	0.000
201	A	229	ASP	-1	-0.787	-0.862	47.799	-6.450	-6.450	0.000	0.000	0.000	0.000
202	A	230	ASN	0	-0.093	-0.071	49.280	0.198	0.198	0.000	0.000	0.000	0.000
203	A	231	LEU	0	-0.015	-0.002	51.498	-0.043	-0.043	0.000	0.000	0.000	0.000
204	A	232	ILE	0	-0.040	-0.011	53.643	0.089	0.089	0.000	0.000	0.000	0.000
205	A	233	SER	0	0.027	0.002	55.922	-0.053	-0.053	0.000	0.000	0.000	0.000
206	A	234	SER	0	-0.003	-0.004	57.170	0.014	0.014	0.000	0.000	0.000	0.000
207	A	235	ALA	0	-0.002	0.015	58.770	0.045	0.045	0.000	0.000	0.000	0.000
208	A	236	ASN	0	-0.025	-0.016	62.567	-0.079	-0.079	0.000	0.000	0.000	0.000
209	A	237	GLY	0	0.008	0.016	64.793	0.035	0.035	0.000	0.000	0.000	0.000
210	A	238	VAL	0	-0.016	-0.006	66.899	-0.069	-0.069	0.000	0.000	0.000	0.000
211	A	239	TRP	0	0.035	0.038	68.633	0.039	0.039	0.000	0.000	0.000	0.000
212	A	240	PRO	0	0.024	0.001	70.468	0.016	0.016	0.000	0.000	0.000	0.000
213	A	241	GLN	0	-0.043	-0.030	71.361	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	242	ILE	0	0.061	0.027	68.608	-0.068	-0.068	0.000	0.000	0.000	0.000
215	A	243	THR	0	-0.012	-0.011	68.788	-0.036	-0.036	0.000	0.000	0.000	0.000
216	A	244	ASP	-1	-0.798	-0.911	65.886	-5.003	-5.003	0.000	0.000	0.000	0.000
217	A	245	TRP	0	-0.062	-0.029	64.057	-0.097	-0.097	0.000	0.000	0.000	0.000
218	A	246	THR	0	-0.012	0.002	59.735	0.023	0.023	0.000	0.000	0.000	0.000
219	A	247	VAL	0	0.020	0.007	62.899	0.035	0.035	0.000	0.000	0.000	0.000
220	A	248	TRP	0	0.004	-0.010	59.820	-0.101	-0.101	0.000	0.000	0.000	0.000
221	A	249	GLY	0	0.031	0.017	60.061	0.073	0.073	0.000	0.000	0.000	0.000
222	A	250	ALA	0	0.022	-0.003	60.042	0.013	0.013	0.000	0.000	0.000	0.000
223	A	251	SER	0	-0.007	0.002	54.363	0.004	0.004	0.000	0.000	0.000	0.000
224	A	252	LEU	0	-0.054	-0.032	52.283	-0.078	-0.078	0.000	0.000	0.000	0.000
225	A	253	ASN	0	0.029	0.027	55.351	-0.073	-0.073	0.000	0.000	0.000	0.000
226	A	254	THR	0	-0.042	-0.004	54.157	0.082	0.082	0.000	0.000	0.000	0.000
227	A	255	SER	0	-0.021	0.001	53.607	-0.122	-0.122	0.000	0.000	0.000	0.000
228	A	256	PRO	0	-0.015	-0.015	49.161	0.050	0.050	0.000	0.000	0.000	0.000
229	A	257	ALA	0	0.038	0.017	51.302	0.033	0.033	0.000	0.000	0.000	0.000
230	A	258	PRO	0	-0.034	-0.013	48.803	-0.150	-0.150	0.000	0.000	0.000	0.000
231	A	259	ASP	-1	-0.814	-0.893	44.355	-7.289	-7.289	0.000	0.000	0.000	0.000
232	A	260	ALA	0	-0.036	-0.025	47.522	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	261	GLY	0	-0.021	-0.019	49.993	0.034	0.034	0.000	0.000	0.000	0.000
234	A	262	THR	0	0.015	0.007	53.696	0.033	0.033	0.000	0.000	0.000	0.000
235	A	263	GLY	0	-0.004	0.003	57.140	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	264	TYR	0	-0.047	-0.039	59.033	0.040	0.040	0.000	0.000	0.000	0.000
237	A	265	THR	0	-0.026	-0.006	61.469	-0.070	-0.070	0.000	0.000	0.000	0.000
238	A	266	LEU	0	0.030	0.017	63.674	0.046	0.046	0.000	0.000	0.000	0.000
239	A	267	ASP	-1	-0.791	-0.899	67.079	-4.574	-4.574	0.000	0.000	0.000	0.000
240	A	268	ALA	0	-0.031	-0.029	69.744	0.006	0.006	0.000	0.000	0.000	0.000
241	A	269	ASN	0	-0.101	-0.044	71.998	0.097	0.097	0.000	0.000	0.000	0.000
242	A	270	GLY	0	0.002	0.008	71.325	0.045	0.045	0.000	0.000	0.000	0.000
243	A	271	LYS	1	0.964	0.981	71.762	4.348	4.348	0.000	0.000	0.000	0.000
244	A	272	VAL	0	-0.027	-0.012	66.218	-0.072	-0.072	0.000	0.000	0.000	0.000
245	A	273	THR	0	0.001	-0.012	66.668	0.013	0.013	0.000	0.000	0.000	0.000
246	A	274	ALA	0	0.017	0.014	61.957	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	275	LEU	0	-0.012	-0.003	61.815	0.016	0.016	0.000	0.000	0.000	0.000
248	A	276	ARG	1	0.877	0.921	52.243	5.986	5.986	0.000	0.000	0.000	0.000
249	A	277	ILE	0	-0.013	0.000	55.459	0.024	0.024	0.000	0.000	0.000	0.000
250	A	278	VAL	0	-0.030	-0.003	49.571	-0.058	-0.058	0.000	0.000	0.000	0.000
251	A	279	THR	0	0.002	-0.004	50.293	0.043	0.043	0.000	0.000	0.000	0.000
252	A	280	TYR	0	-0.039	-0.047	43.803	-0.050	-0.050	0.000	0.000	0.000	0.000
253	A	281	LEU	0	0.004	0.012	46.525	0.185	0.185	0.000	0.000	0.000	0.000
254	A	282	ASN	0	-0.006	0.009	44.582	-0.370	-0.370	0.000	0.000	0.000	0.000
255	A	283	GLU	-1	-0.758	-0.845	40.695	-8.019	-8.019	0.000	0.000	0.000	0.000
256	A	284	ARG	1	0.840	0.900	44.816	6.387	6.387	0.000	0.000	0.000	0.000
257	A	285	ASP	-1	-0.758	-0.840	44.142	-7.560	-7.560	0.000	0.000	0.000	0.000
258	A	286	SER	0	-0.043	-0.041	47.161	0.067	0.067	0.000	0.000	0.000	0.000
259	A	287	LYS	1	0.998	1.006	50.982	5.748	5.748	0.000	0.000	0.000	0.000
260	A	288	GLY	0	-0.008	-0.003	53.692	0.041	0.041	0.000	0.000	0.000	0.000
261	A	289	ALA	0	0.015	0.026	53.035	0.074	0.074	0.000	0.000	0.000	0.000
262	A	290	THR	0	-0.058	-0.036	54.995	0.014	0.014	0.000	0.000	0.000	0.000
263	A	291	VAL	0	0.039	0.027	56.180	-0.058	-0.058	0.000	0.000	0.000	0.000
264	A	292	GLU	-1	-0.804	-0.868	58.663	-5.053	-5.053	0.000	0.000	0.000	0.000
265	A	293	VAL	0	0.043	0.001	61.752	-0.048	-0.048	0.000	0.000	0.000	0.000
266	A	294	ALA	0	-0.007	0.004	64.319	0.062	0.062	0.000	0.000	0.000	0.000
267	A	295	LEU	0	0.022	0.011	65.961	-0.050	-0.050	0.000	0.000	0.000	0.000
268	A	296	PRO	0	-0.006	0.003	69.319	0.065	0.065	0.000	0.000	0.000	0.000
269	A	297	ARG	1	0.881	0.941	72.435	4.184	4.184	0.000	0.000	0.000	0.000
270	A	298	VAL	0	-0.002	-0.007	74.881	0.046	0.046	0.000	0.000	0.000	0.000
271	A	299	ASP	-1	-0.842	-0.926	77.668	-3.933	-3.933	0.000	0.000	0.000	0.000
272	A	300	ASP	-1	-0.867	-0.912	81.332	-3.936	-3.936	0.000	0.000	0.000	0.000
273	A	301	GLY	0	-0.053	-0.021	83.785	0.050	0.050	0.000	0.000	0.000	0.000
274	A	302	THR	0	-0.124	-0.087	84.857	0.052	0.052	0.000	0.000	0.000	0.000
275	A	303	LEU	0	-0.039	0.000	80.508	0.006	0.006	0.000	0.000	0.000	0.000
276	A	304	PRO	0	0.008	0.003	84.466	0.041	0.041	0.000	0.000	0.000	0.000
277	A	305	PRO	0	0.025	-0.001	84.722	-0.038	-0.038	0.000	0.000	0.000	0.000
278	A	306	PRO	0	-0.087	-0.054	84.499	-0.033	-0.033	0.000	0.000	0.000	0.000
279	A	307	GLU	-1	-0.928	-0.960	81.228	-4.007	-4.007	0.000	0.000	0.000	0.000
280	A	308	PHE	0	-0.037	-0.007	80.180	-0.045	-0.045	0.000	0.000	0.000	0.000
281	A	309	GLY	0	0.010	0.000	77.139	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	310	PRO	0	-0.032	-0.007	71.592	0.000	0.000	0.000	0.000	0.000	0.000
283	A	311	GLU	-1	-0.809	-0.906	72.116	-4.387	-4.387	0.000	0.000	0.000	0.000
284	A	312	LEU	0	-0.049	-0.023	66.131	-0.063	-0.063	0.000	0.000	0.000	0.000
285	A	313	TYR	0	0.060	0.030	59.998	0.019	0.019	0.000	0.000	0.000	0.000
286	A	314	ARG	1	0.824	0.880	61.683	5.045	5.045	0.000	0.000	0.000	0.000
287	A	315	LEU	0	0.011	0.021	55.556	0.025	0.025	0.000	0.000	0.000	0.000
288	A	316	PRO	0	-0.030	-0.029	57.571	-0.057	-0.057	0.000	0.000	0.000	0.000
289	A	317	LEU	0	-0.010	0.008	51.975	-0.056	-0.056	0.000	0.000	0.000	0.000
290	A	318	PRO	0	-0.018	-0.018	49.510	0.065	0.065	0.000	0.000	0.000	0.000
291	A	319	ASP	-1	-0.893	-0.971	51.386	-6.030	-6.030	0.000	0.000	0.000	0.000
292	A	320	LYS	1	0.845	0.917	43.567	7.331	7.331	0.000	0.000	0.000	0.000
293	A	321	ILE	0	-0.025	0.007	46.249	-0.043	-0.043	0.000	0.000	0.000	0.000
294	A	322	LEU	0	0.033	0.002	41.615	-0.100	-0.100	0.000	0.000	0.000	0.000
295	A	323	ARG	1	0.781	0.841	35.895	8.787	8.787	0.000	0.000	0.000	0.000
296	A	324	ASN	0	-0.003	-0.008	36.324	0.018	0.018	0.000	0.000	0.000	0.000
297	A	325	HIS	0	0.013	0.015	39.606	0.048	0.048	0.000	0.000	0.000	0.000
298	A	326	TRP	0	-0.024	-0.038	42.636	0.043	0.043	0.000	0.000	0.000	0.000
299	A	327	TYR	0	0.020	0.004	45.257	0.015	0.015	0.000	0.000	0.000	0.000
300	A	328	LYS	1	0.822	0.914	48.504	6.357	6.357	0.000	0.000	0.000	0.000
301	A	329	TYR	0	-0.016	-0.015	50.964	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	330	GLU	-1	-0.795	-0.896	54.754	-5.918	-5.918	0.000	0.000	0.000	0.000
303	A	331	VAL	0	-0.060	-0.024	57.411	0.025	0.025	0.000	0.000	0.000	0.000
304	A	332	GLU	-1	-0.939	-0.969	60.960	-4.883	-4.883	0.000	0.000	0.000	0.000
305	A	333	ILE	-1	-0.819	-0.866	63.485	-4.777	-4.777	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)