FMO DATABASE

FMODB ID: 3GQNL

Calculation Name: 7DDP-C-Other547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7DDP

Chain ID: C

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2065487.928004
FMO2-HF: Nuclear repulsion	1989019.601027
FMO2-HF: Total energy	-76468.326978
FMO2-MP2: Total energy	-76689.575637

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(C:333:THR)

Summations of interaction energy for fragment #1(C:333:THR)

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.
-21.215	-19.573	1.916	-1.19	-2.368	-0.008

Interaction energy analysis for fragmet #1(C:333:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.921

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	C	335	LEU	0	0.072	0.048	3.842	0.303	1.553	-0.020	-0.479	-0.752	-0.001
4	C	336	CYS	0	-0.126	-0.036	4.165	-5.240	-5.167	-0.002	-0.022	-0.049	0.000
29	C	362	VAL	0	0.067	0.039	2.240	-0.302	0.017	1.938	-0.689	-1.567	-0.007
5	C	337	PRO	0	0.007	0.019	8.773	2.051	2.051	0.000	0.000	0.000	0.000
6	C	338	PHE	0	0.053	-0.006	11.977	1.799	1.799	0.000	0.000	0.000	0.000
7	C	339	GLY	0	0.043	0.025	14.358	1.410	1.410	0.000	0.000	0.000	0.000
8	C	340	GLU	-1	-0.827	-0.928	14.837	-18.965	-18.965	0.000	0.000	0.000	0.000
9	C	341	VAL	0	-0.043	-0.012	16.477	0.501	0.501	0.000	0.000	0.000	0.000
10	C	342	PHE	0	0.010	-0.009	16.881	0.885	0.885	0.000	0.000	0.000	0.000
11	C	343	ASN	0	-0.065	-0.036	19.564	0.660	0.660	0.000	0.000	0.000	0.000
12	C	344	ALA	0	0.039	0.042	21.238	0.386	0.386	0.000	0.000	0.000	0.000
13	C	345	SER	0	0.037	0.009	22.733	0.494	0.494	0.000	0.000	0.000	0.000
14	C	346	LYS	1	0.913	0.948	26.288	10.678	10.678	0.000	0.000	0.000	0.000
15	C	347	PHE	0	0.042	0.032	23.024	-0.434	-0.434	0.000	0.000	0.000	0.000
16	C	348	ALA	0	0.008	0.017	26.876	0.372	0.372	0.000	0.000	0.000	0.000
17	C	349	SER	0	0.025	0.000	28.665	0.249	0.249	0.000	0.000	0.000	0.000
18	C	350	VAL	0	0.010	0.011	30.898	-0.235	-0.235	0.000	0.000	0.000	0.000
19	C	351	TYR	0	-0.003	0.001	32.089	-0.134	-0.134	0.000	0.000	0.000	0.000
20	C	352	ALA	0	-0.052	-0.024	31.157	0.003	0.003	0.000	0.000	0.000	0.000
21	C	353	TRP	0	-0.024	0.012	24.944	-0.548	-0.548	0.000	0.000	0.000	0.000
22	C	354	ASN	0	0.054	0.024	23.130	0.097	0.097	0.000	0.000	0.000	0.000
23	C	355	ARG	1	0.778	0.898	20.735	13.887	13.887	0.000	0.000	0.000	0.000
24	C	356	LYS	1	0.828	0.932	14.310	20.223	20.223	0.000	0.000	0.000	0.000
25	C	357	ARG	1	0.906	0.947	14.669	18.560	18.560	0.000	0.000	0.000	0.000
26	C	358	ILE	0	-0.014	-0.011	10.711	-0.786	-0.786	0.000	0.000	0.000	0.000
27	C	359	SER	0	0.012	-0.014	9.981	1.778	1.778	0.000	0.000	0.000	0.000
28	C	360	ASN	0	0.015	0.015	5.739	0.969	0.969	0.000	0.000	0.000	0.000
30	C	363	ALA	0	-0.008	-0.026	5.451	1.934	1.934	0.000	0.000	0.000	0.000
31	C	364	ASP	-1	-0.715	-0.820	9.028	-20.164	-20.164	0.000	0.000	0.000	0.000
32	C	365	TYR	0	-0.004	-0.022	10.642	0.683	0.683	0.000	0.000	0.000	0.000
33	C	366	SER	0	-0.017	-0.022	13.912	1.787	1.787	0.000	0.000	0.000	0.000
34	C	367	VAL	0	-0.023	-0.011	12.770	1.222	1.222	0.000	0.000	0.000	0.000
35	C	368	LEU	0	-0.038	-0.014	14.203	0.776	0.776	0.000	0.000	0.000	0.000
36	C	369	TYR	0	-0.029	-0.012	17.300	0.935	0.935	0.000	0.000	0.000	0.000
37	C	370	ASN	0	0.025	-0.011	19.018	0.853	0.853	0.000	0.000	0.000	0.000
38	C	371	SER	0	-0.002	0.032	19.576	0.596	0.596	0.000	0.000	0.000	0.000
39	C	372	THR	0	-0.051	-0.032	21.079	0.531	0.531	0.000	0.000	0.000	0.000
40	C	373	SER	0	-0.036	-0.011	23.971	0.609	0.609	0.000	0.000	0.000	0.000
41	C	374	PHE	0	-0.053	-0.032	20.340	0.112	0.112	0.000	0.000	0.000	0.000
42	C	375	SER	0	-0.018	-0.008	26.218	0.323	0.323	0.000	0.000	0.000	0.000
43	C	376	THR	0	-0.070	-0.044	27.691	0.395	0.395	0.000	0.000	0.000	0.000
44	C	377	PHE	0	0.043	0.023	19.543	-0.333	-0.333	0.000	0.000	0.000	0.000
45	C	378	LYS	1	0.939	0.974	25.540	10.205	10.205	0.000	0.000	0.000	0.000
46	C	379	CYS	0	-0.049	-0.028	21.559	0.158	0.158	0.000	0.000	0.000	0.000
47	C	380	TYR	0	0.002	0.002	25.534	0.179	0.179	0.000	0.000	0.000	0.000
48	C	381	GLY	0	0.036	0.029	25.141	-0.323	-0.323	0.000	0.000	0.000	0.000
49	C	382	VAL	0	0.000	-0.006	19.401	-0.039	-0.039	0.000	0.000	0.000	0.000
50	C	383	SER	0	-0.027	-0.008	22.220	0.037	0.037	0.000	0.000	0.000	0.000
51	C	384	PRO	0	0.066	0.011	19.088	-0.521	-0.521	0.000	0.000	0.000	0.000
52	C	385	THR	0	-0.010	-0.011	17.495	-0.791	-0.791	0.000	0.000	0.000	0.000
53	C	386	LYS	1	0.936	0.959	17.123	12.009	12.009	0.000	0.000	0.000	0.000
54	C	387	LEU	0	0.017	0.017	15.630	0.094	0.094	0.000	0.000	0.000	0.000
55	C	388	ASN	0	-0.081	-0.045	11.445	-2.022	-2.022	0.000	0.000	0.000	0.000
56	C	389	ASP	-1	-0.881	-0.932	11.382	-19.349	-19.349	0.000	0.000	0.000	0.000
57	C	390	LEU	0	-0.050	-0.019	13.033	0.836	0.836	0.000	0.000	0.000	0.000
58	C	391	CYS	0	-0.033	-0.019	7.253	2.737	2.737	0.000	0.000	0.000	0.000
59	C	392	PHE	0	0.030	0.002	13.323	1.099	1.099	0.000	0.000	0.000	0.000
60	C	393	THR	0	-0.035	0.007	13.075	-1.207	-1.207	0.000	0.000	0.000	0.000
61	C	394	ASN	0	-0.029	-0.024	13.375	-2.346	-2.346	0.000	0.000	0.000	0.000
62	C	395	VAL	0	0.027	0.026	12.594	0.839	0.839	0.000	0.000	0.000	0.000
63	C	396	TYR	0	-0.059	-0.047	15.311	-0.525	-0.525	0.000	0.000	0.000	0.000
64	C	397	ALA	0	0.019	0.015	17.286	0.132	0.132	0.000	0.000	0.000	0.000
65	C	398	ASP	-1	-0.752	-0.856	18.974	-13.133	-13.133	0.000	0.000	0.000	0.000
66	C	399	SER	0	-0.028	-0.019	22.419	-0.155	-0.155	0.000	0.000	0.000	0.000
67	C	400	PHE	0	-0.022	-0.016	24.286	0.245	0.245	0.000	0.000	0.000	0.000
68	C	401	VAL	0	0.011	0.017	27.929	-0.160	-0.160	0.000	0.000	0.000	0.000
69	C	402	VAL	0	-0.005	-0.001	30.857	0.183	0.183	0.000	0.000	0.000	0.000
70	C	403	LYS	1	0.840	0.918	33.831	7.765	7.765	0.000	0.000	0.000	0.000
71	C	404	GLY	0	0.048	0.021	35.261	-0.181	-0.181	0.000	0.000	0.000	0.000
72	C	405	ASP	-1	-0.914	-0.965	36.340	-7.914	-7.914	0.000	0.000	0.000	0.000
73	C	406	GLU	-1	-0.784	-0.876	36.114	-8.180	-8.180	0.000	0.000	0.000	0.000
74	C	407	VAL	0	0.001	0.002	31.601	-0.172	-0.172	0.000	0.000	0.000	0.000
75	C	408	ARG	1	0.860	0.932	32.419	7.826	7.826	0.000	0.000	0.000	0.000
76	C	409	GLN	0	0.000	-0.005	34.873	-0.065	-0.065	0.000	0.000	0.000	0.000
77	C	410	ILE	0	-0.045	-0.002	28.289	-0.078	-0.078	0.000	0.000	0.000	0.000
78	C	411	ALA	0	0.011	-0.015	30.182	-0.262	-0.262	0.000	0.000	0.000	0.000
79	C	412	PRO	0	0.037	0.036	29.726	0.205	0.205	0.000	0.000	0.000	0.000
80	C	413	GLY	0	0.007	-0.002	32.378	0.176	0.176	0.000	0.000	0.000	0.000
81	C	414	GLN	0	-0.097	-0.019	34.720	0.448	0.448	0.000	0.000	0.000	0.000
82	C	415	THR	0	-0.020	-0.019	36.806	0.021	0.021	0.000	0.000	0.000	0.000
83	C	416	GLY	0	0.011	-0.004	39.510	0.021	0.021	0.000	0.000	0.000	0.000
84	C	417	VAL	0	0.040	0.011	38.888	-0.190	-0.190	0.000	0.000	0.000	0.000
85	C	418	ILE	0	0.007	0.020	33.683	-0.115	-0.115	0.000	0.000	0.000	0.000
86	C	419	ALA	0	0.051	0.025	34.428	-0.195	-0.195	0.000	0.000	0.000	0.000
87	C	420	ASP	-1	-0.792	-0.881	35.441	-8.096	-8.096	0.000	0.000	0.000	0.000
88	C	421	TYR	0	-0.021	-0.027	37.922	0.035	0.035	0.000	0.000	0.000	0.000
89	C	422	ASN	0	-0.059	-0.034	34.055	-0.058	-0.058	0.000	0.000	0.000	0.000
90	C	423	TYR	0	0.003	-0.043	25.019	-0.120	-0.120	0.000	0.000	0.000	0.000
91	C	424	LYS	1	0.920	0.995	31.778	9.082	9.082	0.000	0.000	0.000	0.000
92	C	425	LEU	0	0.006	0.009	26.907	-0.303	-0.303	0.000	0.000	0.000	0.000
93	C	426	PRO	0	-0.007	-0.005	27.970	0.420	0.420	0.000	0.000	0.000	0.000
94	C	427	ASP	-1	-0.843	-0.954	30.609	-9.159	-9.159	0.000	0.000	0.000	0.000
95	C	428	ASP	-1	-0.958	-0.969	28.632	-10.632	-10.632	0.000	0.000	0.000	0.000
96	C	429	PHE	0	-0.046	-0.024	24.085	-0.474	-0.474	0.000	0.000	0.000	0.000
97	C	430	THR	0	0.024	-0.011	21.511	0.085	0.085	0.000	0.000	0.000	0.000
98	C	431	GLY	0	-0.001	0.010	21.351	-0.710	-0.710	0.000	0.000	0.000	0.000
99	C	433	VAL	0	0.010	0.011	22.964	-0.301	-0.301	0.000	0.000	0.000	0.000
100	C	434	ILE	0	-0.005	-0.003	20.319	0.067	0.067	0.000	0.000	0.000	0.000
101	C	435	ALA	0	0.014	0.010	24.256	0.037	0.037	0.000	0.000	0.000	0.000
102	C	436	TRP	0	0.019	0.005	22.879	-0.028	-0.028	0.000	0.000	0.000	0.000
103	C	437	ASN	0	-0.030	-0.007	28.447	0.061	0.061	0.000	0.000	0.000	0.000
104	C	438	SER	0	0.012	-0.025	29.618	-0.141	-0.141	0.000	0.000	0.000	0.000
105	C	439	VAL	0	0.038	0.024	31.389	0.063	0.063	0.000	0.000	0.000	0.000
106	C	440	LYS	1	0.931	0.953	32.103	9.208	9.208	0.000	0.000	0.000	0.000
107	C	441	GLN	0	-0.016	-0.005	26.477	-0.006	-0.006	0.000	0.000	0.000	0.000
108	C	442	ASP	-1	-0.745	-0.794	31.006	-10.424	-10.424	0.000	0.000	0.000	0.000
109	C	443	ALA	0	0.004	0.014	34.048	0.208	0.208	0.000	0.000	0.000	0.000
110	C	444	LEU	0	0.009	0.010	37.094	-0.048	-0.048	0.000	0.000	0.000	0.000
111	C	445	THR	0	0.004	-0.018	40.154	0.083	0.083	0.000	0.000	0.000	0.000
112	C	446	GLY	0	0.005	0.011	43.757	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	447	GLY	0	0.005	0.008	42.780	0.092	0.092	0.000	0.000	0.000	0.000
114	C	448	ASN	0	-0.093	-0.065	35.553	0.089	0.089	0.000	0.000	0.000	0.000
115	C	449	TYR	0	-0.006	-0.005	39.739	-0.040	-0.040	0.000	0.000	0.000	0.000
116	C	450	GLY	0	0.017	0.005	37.346	0.077	0.077	0.000	0.000	0.000	0.000
117	C	451	TYR	0	-0.077	-0.056	30.855	-0.240	-0.240	0.000	0.000	0.000	0.000
118	C	452	LEU	0	0.019	-0.005	35.481	0.253	0.253	0.000	0.000	0.000	0.000
119	C	453	TYR	0	-0.049	-0.055	35.555	-0.377	-0.377	0.000	0.000	0.000	0.000
120	C	454	ARG	1	0.804	0.900	36.300	8.630	8.630	0.000	0.000	0.000	0.000
121	C	455	LEU	0	-0.011	0.017	39.546	-0.078	-0.078	0.000	0.000	0.000	0.000
122	C	456	PHE	0	0.017	0.000	42.763	0.093	0.093	0.000	0.000	0.000	0.000
123	C	457	ARG	1	0.872	0.907	38.065	8.117	8.117	0.000	0.000	0.000	0.000
124	C	458	LYS	1	0.962	0.988	43.116	6.766	6.766	0.000	0.000	0.000	0.000
125	C	459	SER	0	0.013	0.008	42.437	0.110	0.110	0.000	0.000	0.000	0.000
126	C	460	LYS	1	0.878	0.936	39.608	7.668	7.668	0.000	0.000	0.000	0.000
127	C	461	LEU	0	-0.042	-0.010	33.896	0.058	0.058	0.000	0.000	0.000	0.000
128	C	462	LYS	1	0.922	0.974	33.990	8.783	8.783	0.000	0.000	0.000	0.000
129	C	463	PRO	0	0.032	-0.005	30.497	-0.075	-0.075	0.000	0.000	0.000	0.000
130	C	464	PHE	0	0.008	0.012	23.922	-0.291	-0.291	0.000	0.000	0.000	0.000
131	C	465	GLU	-1	-0.882	-0.938	28.446	-10.069	-10.069	0.000	0.000	0.000	0.000
132	C	466	ARG	1	0.818	0.911	25.187	11.711	11.711	0.000	0.000	0.000	0.000
133	C	467	ASP	-1	-0.786	-0.863	31.268	-8.328	-8.328	0.000	0.000	0.000	0.000
134	C	468	ILE	0	0.013	-0.001	31.520	0.031	0.031	0.000	0.000	0.000	0.000
135	C	469	SER	0	-0.046	-0.032	35.162	0.160	0.160	0.000	0.000	0.000	0.000
136	C	470	THR	0	0.005	-0.011	38.778	-0.018	-0.018	0.000	0.000	0.000	0.000
137	C	471	GLU	-1	-0.932	-0.955	41.405	-6.840	-6.840	0.000	0.000	0.000	0.000
138	C	472	ILE	0	-0.027	-0.018	44.576	-0.060	-0.060	0.000	0.000	0.000	0.000
139	C	473	TYR	0	-0.004	-0.006	45.914	-0.016	-0.016	0.000	0.000	0.000	0.000
140	C	474	GLN	0	0.016	-0.010	47.973	0.190	0.190	0.000	0.000	0.000	0.000
141	C	475	ALA	0	-0.016	-0.013	51.170	-0.053	-0.053	0.000	0.000	0.000	0.000
142	C	476	GLY	0	-0.018	0.002	52.595	0.083	0.083	0.000	0.000	0.000	0.000
143	C	477	SER	0	-0.018	-0.016	55.064	-0.043	-0.043	0.000	0.000	0.000	0.000
144	C	478	THR	0	-0.004	0.008	57.250	0.085	0.085	0.000	0.000	0.000	0.000
145	C	479	PRO	0	0.006	-0.001	54.807	-0.104	-0.104	0.000	0.000	0.000	0.000
146	C	480	CYS	0	0.013	0.013	52.201	-0.012	-0.012	0.000	0.000	0.000	0.000
147	C	481	ASN	0	-0.029	-0.021	53.703	-0.070	-0.070	0.000	0.000	0.000	0.000
148	C	482	GLY	0	0.035	0.027	49.934	-0.017	-0.017	0.000	0.000	0.000	0.000
149	C	483	GLN	0	0.003	0.012	50.253	-0.190	-0.190	0.000	0.000	0.000	0.000
150	C	484	VAL	0	-0.025	-0.015	50.179	-0.006	-0.006	0.000	0.000	0.000	0.000
151	C	485	GLY	0	0.011	-0.014	52.965	0.117	0.117	0.000	0.000	0.000	0.000
152	C	486	LEU	0	-0.005	0.003	55.638	-0.068	-0.068	0.000	0.000	0.000	0.000
153	C	487	ASN	0	-0.017	-0.007	55.009	-0.031	-0.031	0.000	0.000	0.000	0.000
154	C	489	TYR	0	0.081	0.036	49.169	0.081	0.081	0.000	0.000	0.000	0.000
155	C	490	TYR	0	0.040	0.017	41.084	-0.082	-0.082	0.000	0.000	0.000	0.000
156	C	491	PRO	0	-0.033	-0.001	42.731	0.011	0.011	0.000	0.000	0.000	0.000
157	C	492	LEU	0	-0.037	-0.019	38.184	-0.191	-0.191	0.000	0.000	0.000	0.000
158	C	493	GLU	-1	-0.827	-0.888	41.483	-6.963	-6.963	0.000	0.000	0.000	0.000
159	C	494	ARG	1	0.904	0.954	40.026	6.975	6.975	0.000	0.000	0.000	0.000
160	C	495	TYR	0	-0.012	-0.029	35.198	0.082	0.082	0.000	0.000	0.000	0.000
161	C	496	GLY	0	0.042	0.015	40.133	-0.002	-0.002	0.000	0.000	0.000	0.000
162	C	497	PHE	0	-0.012	0.003	35.400	0.097	0.097	0.000	0.000	0.000	0.000
163	C	498	HIS	0	0.049	0.018	39.932	0.060	0.060	0.000	0.000	0.000	0.000
164	C	499	PRO	0	-0.020	-0.010	39.540	-0.042	-0.042	0.000	0.000	0.000	0.000
165	C	500	THR	0	0.002	-0.001	40.703	-0.084	-0.084	0.000	0.000	0.000	0.000
166	C	501	THR	0	-0.021	-0.002	41.118	0.078	0.078	0.000	0.000	0.000	0.000
167	C	502	GLY	0	0.073	0.040	41.884	-0.095	-0.095	0.000	0.000	0.000	0.000
168	C	503	VAL	0	0.037	0.006	36.995	-0.082	-0.082	0.000	0.000	0.000	0.000
169	C	504	ASN	0	0.000	-0.009	38.363	-0.238	-0.238	0.000	0.000	0.000	0.000
170	C	505	TYR	0	0.013	-0.011	40.291	-0.024	-0.024	0.000	0.000	0.000	0.000
171	C	506	GLN	0	-0.009	0.017	36.783	-0.259	-0.259	0.000	0.000	0.000	0.000
172	C	507	PRO	0	0.001	0.008	33.602	-0.036	-0.036	0.000	0.000	0.000	0.000
173	C	508	PHE	0	0.012	-0.001	31.168	-0.052	-0.052	0.000	0.000	0.000	0.000
174	C	509	ARG	1	0.758	0.870	26.227	11.468	11.468	0.000	0.000	0.000	0.000
175	C	510	VAL	0	-0.007	-0.011	26.400	-0.042	-0.042	0.000	0.000	0.000	0.000
176	C	511	VAL	0	-0.012	-0.010	19.816	-0.168	-0.168	0.000	0.000	0.000	0.000
177	C	512	VAL	0	-0.013	-0.005	22.832	0.210	0.210	0.000	0.000	0.000	0.000
178	C	513	LEU	0	-0.002	0.005	16.179	-0.463	-0.463	0.000	0.000	0.000	0.000
179	C	514	SER	0	-0.017	-0.008	19.106	0.625	0.625	0.000	0.000	0.000	0.000
180	C	515	PHE	0	0.059	0.019	14.907	-1.154	-1.154	0.000	0.000	0.000	0.000
181	C	516	GLU	-1	-0.779	-0.855	17.827	-14.876	-14.876	0.000	0.000	0.000	0.000
182	C	517	LEU	0	0.009	-0.007	17.703	-1.070	-1.070	0.000	0.000	0.000	0.000
183	C	518	LEU	0	0.043	0.022	18.914	0.822	0.822	0.000	0.000	0.000	0.000
184	C	519	ASN	0	-0.027	-0.028	19.607	-0.453	-0.453	0.000	0.000	0.000	0.000
185	C	520	GLY	0	-0.001	0.012	17.036	0.137	0.137	0.000	0.000	0.000	0.000
186	C	521	PRO	0	-0.005	-0.008	12.342	0.341	0.341	0.000	0.000	0.000	0.000
187	C	522	ALA	0	0.024	0.009	12.176	-0.125	-0.125	0.000	0.000	0.000	0.000
188	C	523	THR	0	-0.038	-0.034	8.104	-3.176	-3.176	0.000	0.000	0.000	0.000
189	C	524	VAL	0	-0.071	-0.040	6.823	-4.608	-4.608	0.000	0.000	0.000	0.000
190	C	526	GLY	-1	-0.884	-0.923	6.222	-39.063	-39.063	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(C:333:THR)