FMO DATABASE

FMODB ID: 6534Z

Calculation Name: 1CD9-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: 1CD9

Chain ID: B

ChEMBL ID:

UniProt ID: P40223

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	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2275030.358107
FMO2-HF: Nuclear repulsion	2187170.188714
FMO2-HF: Total energy	-87860.169393
FMO2-MP2: Total energy	-88105.640735

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:1:ALA)

Summations of interaction energy for fragment #1(B:1:ALA)

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.
-35.325	-29.548	0.717	-3.01	-3.483	-0.025

Interaction energy analysis for fragmet #1(B:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.813 / q_NPA : 0.901

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	3	TYR	0	-0.014	0.008	2.758	-2.287	0.702	0.417	-1.465	-1.940	-0.008
32	B	33	HIS	0	-0.072	-0.056	2.727	-20.786	-18.070	0.301	-1.523	-1.495	-0.017
33	B	34	LEU	0	-0.012	0.011	4.716	-4.140	-4.068	-0.001	-0.022	-0.048	0.000
4	B	4	PRO	0	0.041	0.019	6.273	0.580	0.580	0.000	0.000	0.000	0.000
5	B	5	PRO	0	-0.009	-0.009	10.120	-0.812	-0.812	0.000	0.000	0.000	0.000
6	B	6	ALA	0	0.027	0.028	12.213	1.018	1.018	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.010	0.003	14.113	0.046	0.046	0.000	0.000	0.000	0.000
8	B	8	PRO	0	-0.070	-0.016	17.424	0.169	0.169	0.000	0.000	0.000	0.000
9	B	9	SER	0	0.009	-0.007	18.857	1.044	1.044	0.000	0.000	0.000	0.000
10	B	10	ASN	0	0.000	-0.020	21.279	0.260	0.260	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.014	0.018	24.217	0.028	0.028	0.000	0.000	0.000	0.000
12	B	12	SER	0	-0.002	0.004	25.370	0.528	0.528	0.000	0.000	0.000	0.000
13	B	13	CYS	0	-0.016	-0.011	27.543	-0.073	-0.073	0.000	0.000	0.000	0.000
14	B	14	LEU	0	0.029	0.016	31.002	0.260	0.260	0.000	0.000	0.000	0.000
15	B	15	MET	0	0.001	0.012	33.858	-0.232	-0.232	0.000	0.000	0.000	0.000
16	B	16	HIS	0	-0.020	-0.018	32.760	0.174	0.174	0.000	0.000	0.000	0.000
17	B	17	LEU	0	0.044	0.012	37.350	0.002	0.002	0.000	0.000	0.000	0.000
18	B	18	THR	0	-0.004	0.003	38.846	0.041	0.041	0.000	0.000	0.000	0.000
19	B	19	THR	0	-0.002	-0.005	35.041	0.104	0.104	0.000	0.000	0.000	0.000
20	B	20	ASN	0	0.011	0.008	37.940	-0.102	-0.102	0.000	0.000	0.000	0.000
21	B	21	SER	0	-0.049	-0.028	34.485	-0.147	-0.147	0.000	0.000	0.000	0.000
22	B	22	LEU	0	0.063	0.030	32.721	0.068	0.068	0.000	0.000	0.000	0.000
23	B	23	VAL	0	-0.031	0.001	29.213	-0.314	-0.314	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.001	-0.017	24.442	-0.095	-0.095	0.000	0.000	0.000	0.000
25	B	26	TRP	0	0.024	0.012	18.521	0.786	0.786	0.000	0.000	0.000	0.000
26	B	27	GLU	-1	-0.870	-0.927	16.560	-17.785	-17.785	0.000	0.000	0.000	0.000
27	B	28	PRO	0	-0.044	-0.024	14.522	0.302	0.302	0.000	0.000	0.000	0.000
28	B	29	GLY	0	0.022	0.018	14.059	-0.648	-0.648	0.000	0.000	0.000	0.000
29	B	30	PRO	0	-0.048	-0.041	9.064	-0.595	-0.595	0.000	0.000	0.000	0.000
30	B	31	GLU	-1	-0.849	-0.907	6.504	-34.657	-34.657	0.000	0.000	0.000	0.000
31	B	32	THR	0	0.021	0.000	6.244	-3.822	-3.822	0.000	0.000	0.000	0.000
34	B	35	PRO	0	-0.058	-0.032	7.420	2.831	2.831	0.000	0.000	0.000	0.000
35	B	36	THR	0	0.024	0.028	10.996	1.662	1.662	0.000	0.000	0.000	0.000
36	B	37	SER	0	-0.082	-0.036	12.682	1.118	1.118	0.000	0.000	0.000	0.000
37	B	38	PHE	0	0.048	0.006	14.206	-0.171	-0.171	0.000	0.000	0.000	0.000
38	B	39	ILE	0	-0.001	0.002	19.123	0.577	0.577	0.000	0.000	0.000	0.000
39	B	40	LEU	0	-0.007	0.002	22.752	0.003	0.003	0.000	0.000	0.000	0.000
40	B	41	LYS	1	0.868	0.926	25.183	12.520	12.520	0.000	0.000	0.000	0.000
41	B	42	SER	0	0.033	-0.003	27.825	0.181	0.181	0.000	0.000	0.000	0.000
42	B	43	PHE	0	-0.004	0.005	31.331	0.028	0.028	0.000	0.000	0.000	0.000
43	B	44	ARG	1	0.903	0.944	34.811	8.130	8.130	0.000	0.000	0.000	0.000
44	B	45	SER	0	-0.028	-0.034	37.380	0.019	0.019	0.000	0.000	0.000	0.000
45	B	46	ARG	1	0.920	0.961	39.526	7.294	7.294	0.000	0.000	0.000	0.000
46	B	47	ALA	0	0.076	0.029	40.208	-0.199	-0.199	0.000	0.000	0.000	0.000
47	B	48	ASP	-1	-0.911	-0.956	38.944	-7.619	-7.619	0.000	0.000	0.000	0.000
48	B	49	CYS	0	-0.082	-0.042	30.771	-0.097	-0.097	0.000	0.000	0.000	0.000
49	B	50	GLN	0	0.028	0.022	36.647	-0.338	-0.338	0.000	0.000	0.000	0.000
50	B	51	TYR	0	-0.059	-0.015	38.608	0.089	0.089	0.000	0.000	0.000	0.000
51	B	52	GLN	0	0.016	0.012	34.315	-0.385	-0.385	0.000	0.000	0.000	0.000
52	B	53	GLY	0	0.026	0.018	38.071	0.197	0.197	0.000	0.000	0.000	0.000
53	B	54	ASP	-1	-0.935	-0.965	37.885	-8.042	-8.042	0.000	0.000	0.000	0.000
54	B	55	THR	0	-0.004	-0.008	32.647	-0.192	-0.192	0.000	0.000	0.000	0.000
55	B	56	ILE	0	-0.056	-0.026	33.362	0.237	0.237	0.000	0.000	0.000	0.000
56	B	57	PRO	0	-0.059	-0.040	32.355	-0.265	-0.265	0.000	0.000	0.000	0.000
57	B	58	ASP	-1	-0.784	-0.872	26.948	-11.857	-11.857	0.000	0.000	0.000	0.000
58	B	59	CYS	0	-0.089	-0.023	23.795	-0.170	-0.170	0.000	0.000	0.000	0.000
59	B	60	VAL	0	0.007	0.003	22.978	-0.399	-0.399	0.000	0.000	0.000	0.000
60	B	61	ALA	0	0.037	0.022	20.073	0.387	0.387	0.000	0.000	0.000	0.000
61	B	62	LYS	1	0.941	0.967	20.951	12.201	12.201	0.000	0.000	0.000	0.000
62	B	63	LYS	1	1.045	1.007	12.759	22.304	22.304	0.000	0.000	0.000	0.000
63	B	64	ARG	1	0.930	0.957	16.024	18.554	18.554	0.000	0.000	0.000	0.000
64	B	65	GLN	0	-0.031	0.009	17.030	-0.024	-0.024	0.000	0.000	0.000	0.000
65	B	66	ASN	0	0.030	0.022	16.735	-0.543	-0.543	0.000	0.000	0.000	0.000
66	B	67	ASN	0	-0.004	-0.025	20.409	0.791	0.791	0.000	0.000	0.000	0.000
67	B	69	SER	0	-0.001	0.006	26.337	0.307	0.307	0.000	0.000	0.000	0.000
68	B	70	ILE	0	0.071	0.039	30.177	0.026	0.026	0.000	0.000	0.000	0.000
69	B	71	PRO	0	-0.005	-0.003	32.767	0.284	0.284	0.000	0.000	0.000	0.000
70	B	72	ARG	1	0.981	0.971	35.823	7.583	7.583	0.000	0.000	0.000	0.000
71	B	73	LYS	1	0.899	0.957	36.702	8.806	8.806	0.000	0.000	0.000	0.000
72	B	74	ASN	0	0.023	0.009	34.078	0.302	0.302	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.002	0.021	35.413	-0.006	-0.006	0.000	0.000	0.000	0.000
74	B	76	LEU	0	-0.027	-0.008	39.028	0.215	0.215	0.000	0.000	0.000	0.000
75	B	77	LEU	0	-0.010	-0.017	40.502	-0.113	-0.113	0.000	0.000	0.000	0.000
76	B	78	TYR	0	0.007	-0.003	42.734	0.162	0.162	0.000	0.000	0.000	0.000
77	B	79	GLN	0	-0.016	-0.007	42.268	0.091	0.091	0.000	0.000	0.000	0.000
78	B	80	TYR	0	0.009	0.016	38.857	-0.118	-0.118	0.000	0.000	0.000	0.000
79	B	81	MET	0	-0.040	-0.025	33.517	0.130	0.130	0.000	0.000	0.000	0.000
80	B	82	ALA	0	0.045	0.030	32.719	-0.081	-0.081	0.000	0.000	0.000	0.000
81	B	83	ILE	0	-0.029	-0.035	28.393	-0.109	-0.109	0.000	0.000	0.000	0.000
82	B	84	TRP	0	-0.029	-0.027	24.398	0.272	0.272	0.000	0.000	0.000	0.000
83	B	85	VAL	0	0.009	0.009	20.530	0.060	0.060	0.000	0.000	0.000	0.000
84	B	86	GLN	0	0.019	0.012	20.323	0.387	0.387	0.000	0.000	0.000	0.000
85	B	87	ALA	0	-0.002	-0.006	15.418	-0.114	-0.114	0.000	0.000	0.000	0.000
86	B	88	GLU	-1	-0.947	-0.972	16.554	-16.530	-16.530	0.000	0.000	0.000	0.000
87	B	89	ASN	0	0.053	0.009	8.920	-0.810	-0.810	0.000	0.000	0.000	0.000
88	B	90	MET	0	-0.013	-0.001	8.350	0.964	0.964	0.000	0.000	0.000	0.000
89	B	91	LEU	0	-0.032	-0.013	6.940	0.027	0.027	0.000	0.000	0.000	0.000
90	B	92	GLY	0	0.013	0.013	11.286	0.771	0.771	0.000	0.000	0.000	0.000
91	B	93	SER	0	0.007	-0.017	14.387	-1.082	-1.082	0.000	0.000	0.000	0.000
92	B	94	SER	0	-0.065	-0.036	16.155	0.339	0.339	0.000	0.000	0.000	0.000
93	B	95	GLU	-1	-0.823	-0.913	18.097	-12.444	-12.444	0.000	0.000	0.000	0.000
94	B	96	SER	0	0.010	0.020	21.110	-0.257	-0.257	0.000	0.000	0.000	0.000
95	B	97	PRO	0	-0.013	-0.009	22.606	0.304	0.304	0.000	0.000	0.000	0.000
96	B	98	LYS	1	0.885	0.951	25.959	11.348	11.348	0.000	0.000	0.000	0.000
97	B	99	LEU	0	0.019	0.022	28.877	0.274	0.274	0.000	0.000	0.000	0.000
98	B	101	LEU	0	0.012	0.002	32.927	0.068	0.068	0.000	0.000	0.000	0.000
99	B	102	ASP	-1	-0.703	-0.839	36.631	-7.661	-7.661	0.000	0.000	0.000	0.000
100	B	103	PRO	0	-0.017	-0.034	37.040	-0.078	-0.078	0.000	0.000	0.000	0.000
101	B	104	MET	0	-0.079	-0.043	38.325	-0.099	-0.099	0.000	0.000	0.000	0.000
102	B	105	ASP	-1	-0.839	-0.913	39.706	-7.444	-7.444	0.000	0.000	0.000	0.000
103	B	106	VAL	0	-0.046	-0.017	35.038	-0.062	-0.062	0.000	0.000	0.000	0.000
104	B	107	VAL	0	-0.001	0.001	36.960	-0.229	-0.229	0.000	0.000	0.000	0.000
105	B	108	LYS	1	0.893	0.961	33.857	9.225	9.225	0.000	0.000	0.000	0.000
106	B	109	LEU	0	-0.002	0.003	38.470	0.069	0.069	0.000	0.000	0.000	0.000
107	B	110	GLU	-1	-0.921	-0.977	40.612	-7.981	-7.981	0.000	0.000	0.000	0.000
108	B	111	PRO	0	-0.042	-0.022	42.852	0.131	0.131	0.000	0.000	0.000	0.000
109	B	112	PRO	0	0.009	0.010	45.801	0.014	0.014	0.000	0.000	0.000	0.000
110	B	113	MET	0	-0.045	-0.026	49.492	-0.047	-0.047	0.000	0.000	0.000	0.000
111	B	114	LEU	0	-0.018	-0.016	51.544	0.137	0.137	0.000	0.000	0.000	0.000
112	B	115	GLN	0	-0.031	-0.020	53.519	0.021	0.021	0.000	0.000	0.000	0.000
113	B	116	ALA	0	0.028	0.008	56.462	0.041	0.041	0.000	0.000	0.000	0.000
114	B	117	LEU	0	-0.053	-0.030	59.752	-0.016	-0.016	0.000	0.000	0.000	0.000
115	B	118	ASP	-1	-0.921	-0.965	63.141	-4.903	-4.903	0.000	0.000	0.000	0.000
116	B	119	ILE	0	0.016	0.015	64.883	0.040	0.040	0.000	0.000	0.000	0.000
117	B	120	GLY	0	-0.018	-0.004	67.129	0.048	0.048	0.000	0.000	0.000	0.000
118	B	121	PRO	0	-0.010	-0.013	67.556	0.052	0.052	0.000	0.000	0.000	0.000
119	B	122	ASP	-1	-0.922	-0.964	70.484	-4.483	-4.483	0.000	0.000	0.000	0.000
120	B	123	VAL	0	-0.063	-0.025	71.389	0.073	0.073	0.000	0.000	0.000	0.000
121	B	124	VAL	0	-0.034	0.002	71.444	0.029	0.029	0.000	0.000	0.000	0.000
122	B	125	SER	0	-0.006	-0.006	74.447	0.041	0.041	0.000	0.000	0.000	0.000
123	B	126	HIS	0	0.025	0.016	74.739	-0.075	-0.075	0.000	0.000	0.000	0.000
124	B	127	GLN	0	-0.022	-0.032	71.133	0.067	0.067	0.000	0.000	0.000	0.000
125	B	128	PRO	0	0.016	0.007	71.164	-0.059	-0.059	0.000	0.000	0.000	0.000
126	B	129	GLY	0	0.003	-0.002	66.975	-0.009	-0.009	0.000	0.000	0.000	0.000
127	B	130	CYS	0	-0.011	0.004	63.625	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	131	LEU	0	0.022	0.010	60.208	-0.023	-0.023	0.000	0.000	0.000	0.000
129	B	132	TRP	0	0.034	0.004	63.695	-0.009	-0.009	0.000	0.000	0.000	0.000
130	B	133	LEU	0	-0.060	-0.030	57.465	-0.077	-0.077	0.000	0.000	0.000	0.000
131	B	134	SER	0	0.005	0.011	58.967	0.058	0.058	0.000	0.000	0.000	0.000
132	B	135	TRP	0	-0.009	-0.027	54.193	-0.077	-0.077	0.000	0.000	0.000	0.000
133	B	136	LYS	1	0.967	0.986	54.246	5.628	5.628	0.000	0.000	0.000	0.000
134	B	137	PRO	0	0.084	0.051	50.224	-0.092	-0.092	0.000	0.000	0.000	0.000
135	B	138	TRP	0	0.044	0.015	41.403	0.065	0.065	0.000	0.000	0.000	0.000
136	B	139	LYS	1	0.910	0.939	48.134	5.996	5.996	0.000	0.000	0.000	0.000
137	B	140	PRO	0	-0.033	-0.015	44.729	0.062	0.062	0.000	0.000	0.000	0.000
138	B	141	SER	0	-0.025	-0.024	45.635	-0.057	-0.057	0.000	0.000	0.000	0.000
139	B	142	GLU	-1	-0.843	-0.907	47.329	-6.024	-6.024	0.000	0.000	0.000	0.000
140	B	143	TYR	0	-0.036	-0.013	44.835	0.088	0.088	0.000	0.000	0.000	0.000
141	B	144	MET	0	-0.073	-0.024	44.219	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	145	GLU	-1	-0.862	-0.922	49.921	-5.813	-5.813	0.000	0.000	0.000	0.000
143	B	146	GLN	0	-0.090	-0.061	48.075	-0.206	-0.206	0.000	0.000	0.000	0.000
144	B	147	GLU	-1	-0.866	-0.910	50.173	-6.008	-6.008	0.000	0.000	0.000	0.000
145	B	148	CYS	0	-0.022	-0.022	46.490	0.010	0.010	0.000	0.000	0.000	0.000
146	B	149	GLU	-1	-0.825	-0.891	48.208	-6.547	-6.547	0.000	0.000	0.000	0.000
147	B	150	LEU	0	-0.027	-0.009	50.753	-0.096	-0.096	0.000	0.000	0.000	0.000
148	B	151	ARG	1	0.848	0.932	45.399	6.840	6.840	0.000	0.000	0.000	0.000
149	B	152	TYR	0	0.051	-0.004	52.479	0.003	0.003	0.000	0.000	0.000	0.000
150	B	153	GLN	0	0.035	0.021	50.860	0.014	0.014	0.000	0.000	0.000	0.000
151	B	154	PRO	0	0.011	0.023	55.754	-0.016	-0.016	0.000	0.000	0.000	0.000
152	B	155	GLN	0	-0.031	-0.035	53.836	-0.032	-0.032	0.000	0.000	0.000	0.000
153	B	156	LEU	0	-0.007	-0.007	55.849	0.092	0.092	0.000	0.000	0.000	0.000
154	B	157	LYS	1	0.928	0.954	54.858	5.336	5.336	0.000	0.000	0.000	0.000
155	B	158	GLY	0	0.010	0.010	52.316	0.060	0.060	0.000	0.000	0.000	0.000
156	B	159	ALA	0	-0.043	-0.002	53.401	0.056	0.056	0.000	0.000	0.000	0.000
157	B	160	ASN	0	0.034	0.010	52.369	-0.225	-0.225	0.000	0.000	0.000	0.000
158	B	161	TRP	0	-0.035	-0.015	48.144	0.102	0.102	0.000	0.000	0.000	0.000
159	B	162	THR	0	0.017	0.022	52.862	0.042	0.042	0.000	0.000	0.000	0.000
160	B	163	LEU	0	-0.029	-0.028	49.857	-0.081	-0.081	0.000	0.000	0.000	0.000
161	B	164	VAL	0	-0.025	-0.005	54.498	0.117	0.117	0.000	0.000	0.000	0.000
162	B	165	PHE	0	0.034	0.007	50.403	-0.095	-0.095	0.000	0.000	0.000	0.000
163	B	166	HIS	0	-0.035	-0.036	52.639	0.139	0.139	0.000	0.000	0.000	0.000
164	B	167	LEU	0	-0.003	0.016	54.450	0.124	0.124	0.000	0.000	0.000	0.000
165	B	168	PRO	0	0.028	0.012	54.564	-0.097	-0.097	0.000	0.000	0.000	0.000
166	B	169	SER	0	0.067	0.019	52.592	-0.045	-0.045	0.000	0.000	0.000	0.000
167	B	170	SER	0	-0.074	-0.037	53.919	-0.032	-0.032	0.000	0.000	0.000	0.000
168	B	171	LYS	1	0.929	0.967	56.699	5.212	5.212	0.000	0.000	0.000	0.000
169	B	172	ASP	-1	-0.908	-0.943	59.805	-5.268	-5.268	0.000	0.000	0.000	0.000
170	B	173	GLN	0	-0.005	-0.007	62.353	-0.018	-0.018	0.000	0.000	0.000	0.000
171	B	174	PHE	0	-0.024	-0.018	60.264	0.013	0.013	0.000	0.000	0.000	0.000
172	B	175	GLU	-1	-0.827	-0.898	62.986	-4.728	-4.728	0.000	0.000	0.000	0.000
173	B	176	LEU	0	-0.039	-0.017	59.416	-0.043	-0.043	0.000	0.000	0.000	0.000
174	B	178	GLY	0	0.046	0.030	65.309	-0.038	-0.038	0.000	0.000	0.000	0.000
175	B	179	LEU	0	-0.096	-0.045	61.279	-0.047	-0.047	0.000	0.000	0.000	0.000
176	B	180	HIS	0	0.025	-0.006	64.390	0.008	0.008	0.000	0.000	0.000	0.000
177	B	181	GLN	0	-0.039	-0.018	60.815	-0.014	-0.014	0.000	0.000	0.000	0.000
178	B	182	ALA	0	0.012	-0.002	60.652	-0.029	-0.029	0.000	0.000	0.000	0.000
179	B	183	PRO	0	0.029	0.026	62.406	0.001	0.001	0.000	0.000	0.000	0.000
180	B	184	VAL	0	0.003	-0.010	57.556	0.004	0.004	0.000	0.000	0.000	0.000
181	B	185	TYR	0	0.059	0.036	57.844	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	186	THR	0	-0.038	-0.022	51.232	-0.066	-0.066	0.000	0.000	0.000	0.000
183	B	187	LEU	0	0.015	0.003	53.579	0.012	0.012	0.000	0.000	0.000	0.000
184	B	188	GLN	0	-0.057	-0.024	45.630	-0.066	-0.066	0.000	0.000	0.000	0.000
185	B	189	MET	0	0.011	0.010	49.707	0.060	0.060	0.000	0.000	0.000	0.000
186	B	190	ARG	1	0.867	0.931	42.701	6.966	6.966	0.000	0.000	0.000	0.000
187	B	192	ILE	0	0.041	0.017	43.797	-0.231	-0.231	0.000	0.000	0.000	0.000
188	B	193	ARG	1	0.864	0.914	43.753	7.372	7.372	0.000	0.000	0.000	0.000
189	B	194	SER	0	0.022	0.010	46.967	-0.028	-0.028	0.000	0.000	0.000	0.000
190	B	195	SER	0	-0.033	-0.022	49.867	0.015	0.015	0.000	0.000	0.000	0.000
191	B	196	LEU	0	-0.014	0.000	46.269	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	197	PRO	0	0.000	0.009	41.582	-0.032	-0.032	0.000	0.000	0.000	0.000
193	B	198	GLY	0	0.064	0.032	40.739	0.011	0.011	0.000	0.000	0.000	0.000
194	B	199	PHE	0	-0.043	-0.016	35.177	-0.013	-0.013	0.000	0.000	0.000	0.000
195	B	200	TRP	0	0.017	0.011	40.353	0.092	0.092	0.000	0.000	0.000	0.000
196	B	201	SER	0	0.001	0.002	40.793	-0.151	-0.151	0.000	0.000	0.000	0.000
197	B	202	PRO	0	-0.031	-0.025	39.355	0.036	0.036	0.000	0.000	0.000	0.000
198	B	203	TRP	0	0.021	0.020	41.901	0.172	0.172	0.000	0.000	0.000	0.000
199	B	204	SER	0	0.026	0.020	44.384	-0.112	-0.112	0.000	0.000	0.000	0.000
200	B	205	PRO	0	0.008	0.003	45.900	-0.038	-0.038	0.000	0.000	0.000	0.000
201	B	206	GLY	0	-0.003	-0.006	47.312	0.108	0.108	0.000	0.000	0.000	0.000
202	B	207	LEU	0	0.013	0.022	49.989	0.028	0.028	0.000	0.000	0.000	0.000
203	B	208	GLN	0	-0.011	-0.007	51.716	0.085	0.085	0.000	0.000	0.000	0.000
204	B	209	LEU	0	0.021	0.013	55.612	0.043	0.043	0.000	0.000	0.000	0.000
205	B	210	ARG	1	0.959	0.972	59.204	5.163	5.163	0.000	0.000	0.000	0.000
206	B	211	PRO	0	-0.036	-0.010	62.115	0.012	0.012	0.000	0.000	0.000	0.000
207	B	212	THR	0	-0.018	-0.003	64.766	0.035	0.035	0.000	0.000	0.000	0.000
208	B	213	MET	-1	-0.935	-0.951	68.460	-4.652	-4.652	0.000	0.000	0.000	0.000

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