FMO DATABASE

FMODB ID: 1V23Z

Calculation Name: 1FNG-B-Xray547

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: 1FNG

Chain ID: B

ChEMBL ID:

UniProt ID: P04224

Base Structure: X-ray

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	211
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2152750.36712
FMO2-HF: Nuclear repulsion	2067784.756355
FMO2-HF: Total energy	-84965.610765
FMO2-MP2: Total energy	-85214.171818

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(B:6:LYS)

Summations of interaction energy for fragment #1(B:6: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.
-249.935	-246.555	0.317	-1.729	-1.967	-0.014

Interaction energy analysis for fragmet #1(B:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.839 / q_NPA : 1.907

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	B	8	VAL	0	0.006	0.006	2.816	-14.452	-11.156	0.318	-1.726	-1.888	-0.014
4	B	1	ILE	0	0.045	0.029	5.181	4.728	4.812	-0.001	-0.003	-0.079	0.000
5	B	2	THR	0	-0.016	-0.013	8.026	-0.179	-0.179	0.000	0.000	0.000	0.000
6	B	3	ALA	0	0.006	0.000	11.408	0.499	0.499	0.000	0.000	0.000	0.000
7	B	4	PHE	0	0.017	-0.007	14.148	0.189	0.189	0.000	0.000	0.000	0.000
8	B	5	ASN	0	-0.018	-0.002	17.942	0.552	0.552	0.000	0.000	0.000	0.000
9	B	6	GLU	-1	-0.796	-0.866	20.305	-25.068	-25.068	0.000	0.000	0.000	0.000
10	B	7	GLY	0	0.041	0.025	22.563	0.247	0.247	0.000	0.000	0.000	0.000
11	B	8	LEU	0	-0.031	-0.016	26.154	0.253	0.253	0.000	0.000	0.000	0.000
12	B	9	LYS	1	0.884	0.953	28.497	20.154	20.154	0.000	0.000	0.000	0.000
13	B	9	GLY	0	-0.015	0.004	31.619	0.003	0.003	0.000	0.000	0.000	0.000
14	B	9	GLY	0	-0.011	-0.003	35.178	0.189	0.189	0.000	0.000	0.000	0.000
15	B	9	GLY	0	0.006	-0.011	38.203	0.014	0.014	0.000	0.000	0.000	0.000
16	B	9	GLY	0	-0.014	-0.004	41.550	0.437	0.437	0.000	0.000	0.000	0.000
17	B	9	SER	0	-0.056	-0.022	41.895	-0.250	-0.250	0.000	0.000	0.000	0.000
18	B	9	LEU	0	0.034	0.022	41.542	0.205	0.205	0.000	0.000	0.000	0.000
19	B	9	VAL	0	0.003	-0.003	44.991	0.052	0.052	0.000	0.000	0.000	0.000
20	B	9	GLY	0	-0.020	-0.013	45.629	-0.205	-0.205	0.000	0.000	0.000	0.000
21	B	9	GLY	0	0.031	0.028	43.269	0.162	0.162	0.000	0.000	0.000	0.000
22	B	10	GLY	0	0.024	0.000	43.646	0.222	0.222	0.000	0.000	0.000	0.000
23	B	11	SER	0	-0.048	-0.030	42.475	-0.215	-0.215	0.000	0.000	0.000	0.000
24	B	12	GLY	0	0.037	0.017	42.004	-0.295	-0.295	0.000	0.000	0.000	0.000
25	B	13	GLY	0	0.018	0.006	44.081	0.025	0.025	0.000	0.000	0.000	0.000
26	B	14	GLY	0	0.002	0.021	43.798	0.290	0.290	0.000	0.000	0.000	0.000
27	B	15	GLY	0	-0.003	0.004	45.261	0.011	0.011	0.000	0.000	0.000	0.000
28	B	16	SER	0	-0.015	-0.020	40.866	-0.074	-0.074	0.000	0.000	0.000	0.000
29	B	16	ARG	1	0.930	0.968	33.488	16.999	16.999	0.000	0.000	0.000	0.000
30	B	16	PRO	0	0.017	0.000	38.951	-0.314	-0.314	0.000	0.000	0.000	0.000
31	B	16	TRP	0	-0.049	-0.026	32.280	-0.423	-0.423	0.000	0.000	0.000	0.000
32	B	16	PHE	0	0.006	0.003	33.839	0.400	0.400	0.000	0.000	0.000	0.000
33	B	16	LEU	0	-0.026	0.000	27.247	-0.424	-0.424	0.000	0.000	0.000	0.000
34	B	16	GLU	-1	-0.801	-0.885	27.600	-19.942	-19.942	0.000	0.000	0.000	0.000
35	B	16	TYR	0	-0.028	-0.025	23.372	-0.525	-0.525	0.000	0.000	0.000	0.000
36	B	16	CYS	0	0.009	0.003	23.216	0.654	0.654	0.000	0.000	0.000	0.000
37	B	16	LYS	1	0.826	0.925	22.137	22.290	22.290	0.000	0.000	0.000	0.000
38	B	16	SER	0	0.043	0.019	19.736	1.098	1.098	0.000	0.000	0.000	0.000
39	B	16	GLU	-1	-0.818	-0.894	20.028	-24.721	-24.721	0.000	0.000	0.000	0.000
40	B	16	CYS	0	-0.034	-0.008	14.503	-1.387	-1.387	0.000	0.000	0.000	0.000
41	B	16	HIS	0	-0.033	-0.018	20.874	-0.179	-0.179	0.000	0.000	0.000	0.000
42	B	17	PHE	0	-0.008	-0.009	16.923	0.224	0.224	0.000	0.000	0.000	0.000
43	B	18	TYR	0	0.002	-0.010	22.518	0.398	0.398	0.000	0.000	0.000	0.000
44	B	19	ASN	0	-0.035	-0.021	23.910	0.093	0.093	0.000	0.000	0.000	0.000
45	B	20	GLY	0	0.081	0.049	19.583	-0.167	-0.167	0.000	0.000	0.000	0.000
46	B	21	THR	0	0.051	0.012	16.145	0.855	0.855	0.000	0.000	0.000	0.000
47	B	22	GLN	0	-0.007	0.020	19.369	1.324	1.324	0.000	0.000	0.000	0.000
48	B	23	ARG	1	0.921	0.956	22.898	21.891	21.891	0.000	0.000	0.000	0.000
49	B	24	VAL	0	-0.005	-0.002	20.259	-0.441	-0.441	0.000	0.000	0.000	0.000
50	B	25	ARG	1	0.832	0.907	23.470	21.659	21.659	0.000	0.000	0.000	0.000
51	B	26	LEU	0	0.000	0.007	21.101	-0.942	-0.942	0.000	0.000	0.000	0.000
52	B	27	LEU	0	-0.040	-0.019	23.912	1.183	1.183	0.000	0.000	0.000	0.000
53	B	28	VAL	0	0.005	0.006	23.243	-0.661	-0.661	0.000	0.000	0.000	0.000
54	B	29	ARG	1	0.740	0.835	25.489	22.216	22.216	0.000	0.000	0.000	0.000
55	B	30	TYR	0	0.019	-0.018	24.615	-0.484	-0.484	0.000	0.000	0.000	0.000
56	B	31	PHE	0	-0.029	-0.037	27.006	0.774	0.774	0.000	0.000	0.000	0.000
57	B	32	TYR	0	0.026	0.013	30.265	-0.365	-0.365	0.000	0.000	0.000	0.000
58	B	33	ASN	0	-0.011	-0.018	32.739	0.183	0.183	0.000	0.000	0.000	0.000
59	B	34	LEU	0	-0.006	-0.009	32.776	-0.407	-0.407	0.000	0.000	0.000	0.000
60	B	35	GLU	-1	-0.852	-0.890	34.933	-15.986	-15.986	0.000	0.000	0.000	0.000
61	B	36	GLU	-1	-0.763	-0.841	30.934	-20.077	-20.077	0.000	0.000	0.000	0.000
62	B	37	ASN	0	0.004	0.002	32.497	0.306	0.306	0.000	0.000	0.000	0.000
63	B	38	LEU	0	0.012	0.016	30.440	0.442	0.442	0.000	0.000	0.000	0.000
64	B	39	ARG	1	0.853	0.921	29.979	18.309	18.309	0.000	0.000	0.000	0.000
65	B	40	PHE	0	0.020	0.014	26.159	0.475	0.475	0.000	0.000	0.000	0.000
66	B	41	ASP	-1	-0.773	-0.861	28.006	-21.163	-21.163	0.000	0.000	0.000	0.000
67	B	42	SER	0	0.041	0.016	25.733	0.099	0.099	0.000	0.000	0.000	0.000
68	B	43	ASP	-1	-0.910	-0.955	27.851	-20.786	-20.786	0.000	0.000	0.000	0.000
69	B	44	VAL	0	-0.094	-0.044	31.101	0.735	0.735	0.000	0.000	0.000	0.000
70	B	45	GLY	0	0.013	0.022	29.750	0.346	0.346	0.000	0.000	0.000	0.000
71	B	46	GLU	-1	-0.839	-0.900	30.827	-17.595	-17.595	0.000	0.000	0.000	0.000
72	B	47	PHE	0	0.002	0.009	27.341	-0.173	-0.173	0.000	0.000	0.000	0.000
73	B	48	ARG	1	0.789	0.869	32.562	18.047	18.047	0.000	0.000	0.000	0.000
74	B	49	ALA	0	0.035	0.024	34.424	-0.435	-0.435	0.000	0.000	0.000	0.000
75	B	50	VAL	0	-0.099	-0.042	33.830	0.150	0.150	0.000	0.000	0.000	0.000
76	B	51	THR	0	-0.034	-0.060	36.958	0.329	0.329	0.000	0.000	0.000	0.000
77	B	52	GLU	-1	-0.779	-0.865	38.599	-14.900	-14.900	0.000	0.000	0.000	0.000
78	B	53	LEU	0	-0.017	-0.008	36.429	0.032	0.032	0.000	0.000	0.000	0.000
79	B	54	GLY	0	0.047	0.030	35.327	-0.242	-0.242	0.000	0.000	0.000	0.000
80	B	55	ARG	1	0.770	0.858	35.860	14.612	14.612	0.000	0.000	0.000	0.000
81	B	56	PRO	0	0.024	0.005	37.747	-0.107	-0.107	0.000	0.000	0.000	0.000
82	B	57	ASP	-1	-0.824	-0.927	32.504	-18.687	-18.687	0.000	0.000	0.000	0.000
83	B	58	ALA	0	-0.007	-0.009	33.770	-0.390	-0.390	0.000	0.000	0.000	0.000
84	B	59	GLU	-1	-0.946	-0.981	35.024	-15.310	-15.310	0.000	0.000	0.000	0.000
85	B	60	ASN	0	-0.001	0.008	33.420	-0.014	-0.014	0.000	0.000	0.000	0.000
86	B	61	TRP	0	-0.039	-0.026	28.401	-0.289	-0.289	0.000	0.000	0.000	0.000
87	B	62	ASN	0	0.034	-0.005	32.427	-0.886	-0.886	0.000	0.000	0.000	0.000
88	B	63	SER	0	-0.078	-0.039	34.575	0.228	0.228	0.000	0.000	0.000	0.000
89	B	64	GLN	0	-0.028	-0.012	31.287	-0.361	-0.361	0.000	0.000	0.000	0.000
90	B	65	PRO	0	0.024	0.014	31.306	-0.625	-0.625	0.000	0.000	0.000	0.000
91	B	66	GLU	-1	-0.895	-0.958	28.398	-21.315	-21.315	0.000	0.000	0.000	0.000
92	B	67	PHE	0	-0.040	-0.011	24.811	-0.990	-0.990	0.000	0.000	0.000	0.000
93	B	68	LEU	0	-0.001	0.002	26.717	-0.804	-0.804	0.000	0.000	0.000	0.000
94	B	69	GLU	-1	-0.835	-0.919	27.096	-21.729	-21.729	0.000	0.000	0.000	0.000
95	B	70	GLN	0	-0.048	-0.013	21.955	-1.408	-1.408	0.000	0.000	0.000	0.000
96	B	71	LYS	1	0.798	0.870	21.761	25.862	25.862	0.000	0.000	0.000	0.000
97	B	72	ARG	1	0.784	0.868	24.026	19.821	19.821	0.000	0.000	0.000	0.000
98	B	73	ALA	0	0.035	0.025	21.402	-0.371	-0.371	0.000	0.000	0.000	0.000
99	B	74	GLU	-1	-0.772	-0.866	19.010	-30.641	-30.641	0.000	0.000	0.000	0.000
100	B	75	VAL	0	0.005	-0.003	18.777	-1.476	-1.476	0.000	0.000	0.000	0.000
101	B	76	ASP	-1	-0.849	-0.909	18.680	-29.672	-29.672	0.000	0.000	0.000	0.000
102	B	77	THR	0	0.000	-0.017	15.716	-2.308	-2.308	0.000	0.000	0.000	0.000
103	B	78	VAL	0	-0.008	0.014	14.367	-2.929	-2.929	0.000	0.000	0.000	0.000
104	B	80	ARG	1	0.821	0.887	15.762	26.973	26.973	0.000	0.000	0.000	0.000
105	B	81	HIS	0	-0.012	-0.004	8.719	0.144	0.144	0.000	0.000	0.000	0.000
106	B	82	ASN	0	0.000	-0.026	10.650	-7.866	-7.866	0.000	0.000	0.000	0.000
107	B	83	TYR	0	-0.028	-0.002	11.550	-1.450	-1.450	0.000	0.000	0.000	0.000
108	B	84	GLU	-1	-0.929	-0.971	11.028	-42.971	-42.971	0.000	0.000	0.000	0.000
109	B	85	ILE	0	-0.099	-0.036	6.446	-5.542	-5.542	0.000	0.000	0.000	0.000
110	B	86	PHE	0	0.022	-0.011	8.734	-2.462	-2.462	0.000	0.000	0.000	0.000
111	B	87	ASP	-1	-0.851	-0.931	11.074	-35.916	-35.916	0.000	0.000	0.000	0.000
112	B	88	ASN	0	-0.089	-0.045	8.256	2.060	2.060	0.000	0.000	0.000	0.000
113	B	89	PHE	0	-0.051	-0.041	7.799	-1.044	-1.044	0.000	0.000	0.000	0.000
114	B	90	LEU	0	-0.048	-0.009	11.141	2.329	2.329	0.000	0.000	0.000	0.000
115	B	91	VAL	0	0.018	0.026	13.651	2.314	2.314	0.000	0.000	0.000	0.000
116	B	92	PRO	0	-0.003	0.009	14.043	2.327	2.327	0.000	0.000	0.000	0.000
117	B	93	ARG	1	0.873	0.952	15.192	33.862	33.862	0.000	0.000	0.000	0.000
118	B	94	ARG	1	0.804	0.884	16.831	30.403	30.403	0.000	0.000	0.000	0.000
119	B	95	VAL	0	-0.037	-0.013	19.861	-1.069	-1.069	0.000	0.000	0.000	0.000
120	B	96	GLU	-1	-0.873	-0.938	22.238	-22.452	-22.452	0.000	0.000	0.000	0.000
121	B	97	PRO	0	-0.030	-0.004	25.959	0.035	0.035	0.000	0.000	0.000	0.000
122	B	98	THR	0	0.019	0.019	28.519	0.600	0.600	0.000	0.000	0.000	0.000
123	B	99	VAL	0	0.007	0.000	30.629	0.175	0.175	0.000	0.000	0.000	0.000
124	B	100	THR	0	-0.058	-0.037	34.110	0.215	0.215	0.000	0.000	0.000	0.000
125	B	101	VAL	0	0.025	0.015	37.318	-0.063	-0.063	0.000	0.000	0.000	0.000
126	B	102	TYR	0	-0.028	-0.007	38.424	-0.065	-0.065	0.000	0.000	0.000	0.000
127	B	103	PRO	0	0.040	0.037	43.515	-0.065	-0.065	0.000	0.000	0.000	0.000
128	B	104	THR	0	-0.064	-0.051	44.281	-0.303	-0.303	0.000	0.000	0.000	0.000
129	B	105	LYS	0	0.022	0.026	46.658	0.048	0.048	0.000	0.000	0.000	0.000
130	B	106	THR	0	-0.025	-0.010	50.098	-0.156	-0.156	0.000	0.000	0.000	0.000
131	B	107	GLN	0	-0.030	-0.024	52.470	0.332	0.332	0.000	0.000	0.000	0.000
132	B	108	PRO	0	-0.009	0.003	54.407	-0.026	-0.026	0.000	0.000	0.000	0.000
133	B	109	LEU	0	0.005	0.001	54.332	-0.092	-0.092	0.000	0.000	0.000	0.000
134	B	110	GLU	-1	-0.938	-0.967	55.219	-10.594	-10.594	0.000	0.000	0.000	0.000
135	B	111	HIS	0	-0.049	-0.011	51.658	0.176	0.176	0.000	0.000	0.000	0.000
136	B	112	HIS	0	-0.038	-0.026	49.926	0.257	0.257	0.000	0.000	0.000	0.000
137	B	113	ASN	0	0.013	-0.013	50.215	-0.303	-0.303	0.000	0.000	0.000	0.000
138	B	114	LEU	0	0.016	0.010	44.619	-0.064	-0.064	0.000	0.000	0.000	0.000
139	B	115	LEU	0	-0.008	0.009	44.851	-0.084	-0.084	0.000	0.000	0.000	0.000
140	B	116	VAL	0	0.004	-0.002	39.590	-0.207	-0.207	0.000	0.000	0.000	0.000
141	B	117	CYS	0	-0.032	0.003	38.143	-0.229	-0.229	0.000	0.000	0.000	0.000
142	B	118	SER	0	-0.035	-0.014	35.128	-0.372	-0.372	0.000	0.000	0.000	0.000
143	B	119	VAL	0	0.046	0.017	31.008	-0.075	-0.075	0.000	0.000	0.000	0.000
144	B	120	SER	0	-0.030	-0.030	29.500	-0.312	-0.312	0.000	0.000	0.000	0.000
145	B	121	ASP	-1	-0.877	-0.946	23.667	-24.992	-24.992	0.000	0.000	0.000	0.000
146	B	122	PHE	0	0.040	0.029	24.536	-0.177	-0.177	0.000	0.000	0.000	0.000
147	B	123	TYR	0	0.006	-0.017	18.325	-0.892	-0.892	0.000	0.000	0.000	0.000
148	B	124	PRO	0	0.019	-0.002	20.781	-0.275	-0.275	0.000	0.000	0.000	0.000
149	B	125	GLY	0	0.024	0.013	22.554	0.700	0.700	0.000	0.000	0.000	0.000
150	B	126	ASN	0	-0.076	-0.043	25.247	0.068	0.068	0.000	0.000	0.000	0.000
151	B	127	ILE	0	0.008	0.003	27.695	-0.330	-0.330	0.000	0.000	0.000	0.000
152	B	128	GLU	-1	-0.867	-0.897	30.484	-17.123	-17.123	0.000	0.000	0.000	0.000
153	B	129	VAL	0	0.007	-0.012	33.789	-0.086	-0.086	0.000	0.000	0.000	0.000
154	B	130	ARG	1	0.760	0.871	36.380	16.718	16.718	0.000	0.000	0.000	0.000
155	B	131	TRP	0	0.054	0.008	40.155	0.018	0.018	0.000	0.000	0.000	0.000
156	B	132	PHE	0	-0.027	-0.014	41.598	0.201	0.201	0.000	0.000	0.000	0.000
157	B	133	ARG	1	0.770	0.885	46.122	11.881	11.881	0.000	0.000	0.000	0.000
158	B	134	ASN	0	0.015	-0.006	49.676	0.092	0.092	0.000	0.000	0.000	0.000
159	B	135	GLY	0	0.022	0.015	48.202	0.156	0.156	0.000	0.000	0.000	0.000
160	B	136	LYS	1	0.863	0.943	48.618	12.026	12.026	0.000	0.000	0.000	0.000
161	B	137	GLU	-1	-0.835	-0.897	43.715	-14.578	-14.578	0.000	0.000	0.000	0.000
162	B	138	GLU	-1	-0.816	-0.921	46.523	-12.129	-12.129	0.000	0.000	0.000	0.000
163	B	139	LYS	1	0.851	0.907	44.274	13.895	13.895	0.000	0.000	0.000	0.000
164	B	140	THR	0	-0.059	-0.053	47.010	0.192	0.192	0.000	0.000	0.000	0.000
165	B	141	GLY	0	0.057	0.049	48.431	0.018	0.018	0.000	0.000	0.000	0.000
166	B	142	ILE	0	-0.016	0.005	41.881	-0.114	-0.114	0.000	0.000	0.000	0.000
167	B	143	VAL	0	0.018	0.013	42.633	-0.051	-0.051	0.000	0.000	0.000	0.000
168	B	144	SER	0	-0.006	-0.024	37.175	-0.314	-0.314	0.000	0.000	0.000	0.000
169	B	145	THR	0	-0.031	-0.013	34.374	0.200	0.200	0.000	0.000	0.000	0.000
170	B	146	GLY	0	0.008	0.014	34.795	-0.259	-0.259	0.000	0.000	0.000	0.000
171	B	147	LEU	0	-0.036	0.002	27.254	-0.134	-0.134	0.000	0.000	0.000	0.000
172	B	148	VAL	0	0.002	0.005	28.941	-0.193	-0.193	0.000	0.000	0.000	0.000
173	B	149	ARG	1	0.948	0.969	21.724	24.844	24.844	0.000	0.000	0.000	0.000
174	B	150	ASN	0	0.033	0.019	23.912	1.088	1.088	0.000	0.000	0.000	0.000
175	B	151	GLY	0	-0.033	-0.010	21.523	0.014	0.014	0.000	0.000	0.000	0.000
176	B	152	ASP	-1	-0.829	-0.897	18.552	-28.117	-28.117	0.000	0.000	0.000	0.000
177	B	153	TRP	0	-0.067	-0.041	14.650	-1.434	-1.434	0.000	0.000	0.000	0.000
178	B	154	THR	0	0.003	0.010	18.890	0.048	0.048	0.000	0.000	0.000	0.000
179	B	155	PHE	0	-0.064	-0.036	22.189	-0.029	-0.029	0.000	0.000	0.000	0.000
180	B	156	GLN	0	-0.024	-0.026	25.666	0.517	0.517	0.000	0.000	0.000	0.000
181	B	157	THR	0	-0.046	-0.038	29.314	0.149	0.149	0.000	0.000	0.000	0.000
182	B	158	LEU	0	0.031	0.033	32.890	0.118	0.118	0.000	0.000	0.000	0.000
183	B	159	VAL	0	0.022	0.012	36.222	0.115	0.115	0.000	0.000	0.000	0.000
184	B	160	MET	0	-0.028	-0.002	38.873	0.151	0.151	0.000	0.000	0.000	0.000
185	B	161	LEU	0	0.022	0.021	42.456	0.055	0.055	0.000	0.000	0.000	0.000
186	B	162	GLU	-1	-0.913	-0.958	45.808	-12.659	-12.659	0.000	0.000	0.000	0.000
187	B	163	THR	0	-0.029	-0.024	49.143	0.148	0.148	0.000	0.000	0.000	0.000
188	B	164	VAL	0	-0.004	-0.010	51.718	-0.025	-0.025	0.000	0.000	0.000	0.000
189	B	165	PRO	0	-0.016	0.002	51.343	0.132	0.132	0.000	0.000	0.000	0.000
190	B	166	GLN	0	-0.030	-0.021	54.002	0.436	0.436	0.000	0.000	0.000	0.000
191	B	167	SER	0	0.008	-0.002	55.281	-0.134	-0.134	0.000	0.000	0.000	0.000
192	B	168	GLY	0	-0.023	-0.007	55.736	-0.118	-0.118	0.000	0.000	0.000	0.000
193	B	169	GLU	-1	-0.865	-0.902	53.164	-11.514	-11.514	0.000	0.000	0.000	0.000
194	B	170	VAL	0	0.052	0.050	48.393	-0.050	-0.050	0.000	0.000	0.000	0.000
195	B	171	TYR	0	-0.040	-0.048	47.061	-0.028	-0.028	0.000	0.000	0.000	0.000
196	B	172	THR	0	0.017	-0.005	42.670	-0.053	-0.053	0.000	0.000	0.000	0.000
197	B	174	GLN	0	0.022	-0.001	37.737	-0.128	-0.128	0.000	0.000	0.000	0.000
198	B	175	VAL	0	0.010	-0.007	32.274	-0.092	-0.092	0.000	0.000	0.000	0.000
199	B	176	GLU	-1	-0.842	-0.906	33.100	-17.314	-17.314	0.000	0.000	0.000	0.000
200	B	177	HIS	0	0.050	0.019	24.318	-0.058	-0.058	0.000	0.000	0.000	0.000
201	B	178	PRO	0	-0.019	-0.001	25.091	-0.018	-0.018	0.000	0.000	0.000	0.000
202	B	179	SER	0	-0.048	-0.057	24.040	-0.917	-0.917	0.000	0.000	0.000	0.000
203	B	180	LEU	0	-0.026	0.007	25.304	-0.185	-0.185	0.000	0.000	0.000	0.000
204	B	181	THR	0	-0.069	-0.052	28.822	-0.444	-0.444	0.000	0.000	0.000	0.000
205	B	182	ASP	-1	-0.884	-0.921	30.660	-17.857	-17.857	0.000	0.000	0.000	0.000
206	B	183	PRO	0	-0.042	-0.030	33.428	-0.300	-0.300	0.000	0.000	0.000	0.000
207	B	184	VAL	0	0.029	0.030	32.540	0.336	0.336	0.000	0.000	0.000	0.000
208	B	185	THR	0	-0.041	-0.035	35.571	0.347	0.347	0.000	0.000	0.000	0.000
209	B	186	VAL	0	-0.024	-0.011	38.007	-0.112	-0.112	0.000	0.000	0.000	0.000
210	B	187	GLU	-1	-0.966	-0.978	40.837	-13.397	-13.397	0.000	0.000	0.000	0.000
211	B	188	TRP	-1	-0.862	-0.940	44.550	-12.913	-12.913	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:LYS)