FMO DATABASE

FMODB ID: 74JNK

Calculation Name: 1MUJ-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: 1MUJ

Chain ID: B

ChEMBL ID:

UniProt ID: P14434

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	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1906716.008621
FMO2-HF: Nuclear repulsion	1827213.595283
FMO2-HF: Total energy	-79502.413338
FMO2-MP2: Total energy	-79733.325418

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:3:SER)

Summations of interaction energy for fragment #1(B:3:SER)

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.
-16.985	-12.906	3.161	-3.372	-3.868	-0.03

Interaction energy analysis for fragmet #1(B:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.816 / q_NPA : 0.892

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	5	ARG	1	0.986	0.997	3.820	46.761	49.290	-0.004	-1.180	-1.345	-0.004
4	B	6	HIS	0	0.043	0.023	2.064	-22.033	-21.236	3.113	-1.921	-1.989	-0.028
5	B	7	PHE	0	-0.004	-0.011	2.987	1.443	2.196	0.052	-0.271	-0.534	0.002
6	B	8	VAL	0	-0.004	0.006	5.853	0.046	0.046	0.000	0.000	0.000	0.000
7	B	9	TYR	0	0.010	-0.019	9.271	0.083	0.083	0.000	0.000	0.000	0.000
8	B	10	GLN	0	-0.053	-0.034	10.895	-0.154	-0.154	0.000	0.000	0.000	0.000
9	B	11	PHE	0	0.011	0.009	14.664	0.026	0.026	0.000	0.000	0.000	0.000
10	B	12	MET	0	-0.013	0.010	17.726	-0.028	-0.028	0.000	0.000	0.000	0.000
11	B	13	GLY	0	0.066	0.047	21.359	0.072	0.072	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.815	-0.866	24.689	-11.440	-11.440	0.000	0.000	0.000	0.000
13	B	15	CYS	0	-0.069	-0.033	27.479	0.205	0.205	0.000	0.000	0.000	0.000
14	B	16	TYR	0	-0.069	-0.057	27.640	0.292	0.292	0.000	0.000	0.000	0.000
15	B	17	PHE	0	0.045	0.027	33.502	0.172	0.172	0.000	0.000	0.000	0.000
16	B	18	THR	0	-0.082	-0.056	36.944	0.033	0.033	0.000	0.000	0.000	0.000
17	B	19	ASN	0	-0.013	-0.006	40.160	0.096	0.096	0.000	0.000	0.000	0.000
18	B	20	GLY	0	0.046	0.029	41.220	0.096	0.096	0.000	0.000	0.000	0.000
19	B	21	THR	0	-0.021	-0.058	38.877	-0.117	-0.117	0.000	0.000	0.000	0.000
20	B	22	GLN	0	-0.063	-0.018	40.989	0.072	0.072	0.000	0.000	0.000	0.000
21	B	23	ARG	1	0.950	0.977	38.624	7.877	7.877	0.000	0.000	0.000	0.000
22	B	24	ILE	0	0.004	-0.002	34.704	-0.058	-0.058	0.000	0.000	0.000	0.000
23	B	25	ARG	1	0.747	0.860	31.219	9.388	9.388	0.000	0.000	0.000	0.000
24	B	26	TYR	0	-0.045	-0.048	26.402	-0.152	-0.152	0.000	0.000	0.000	0.000
25	B	27	VAL	0	-0.014	-0.007	25.674	0.014	0.014	0.000	0.000	0.000	0.000
26	B	28	THR	0	-0.012	0.010	22.217	-0.326	-0.326	0.000	0.000	0.000	0.000
27	B	29	ARG	1	0.823	0.869	20.715	12.080	12.080	0.000	0.000	0.000	0.000
28	B	30	TYR	0	0.027	0.011	16.192	-0.173	-0.173	0.000	0.000	0.000	0.000
29	B	31	ILE	0	-0.013	-0.010	14.451	0.248	0.248	0.000	0.000	0.000	0.000
30	B	32	TYR	0	0.004	-0.006	6.263	-0.926	-0.926	0.000	0.000	0.000	0.000
31	B	33	ASN	0	-0.011	-0.012	9.565	-0.625	-0.625	0.000	0.000	0.000	0.000
32	B	34	ARG	1	0.905	0.947	10.862	16.973	16.973	0.000	0.000	0.000	0.000
33	B	35	GLU	-1	-0.853	-0.906	14.121	-15.889	-15.889	0.000	0.000	0.000	0.000
34	B	36	GLU	-1	-0.776	-0.852	15.618	-13.527	-13.527	0.000	0.000	0.000	0.000
35	B	37	TYR	0	0.013	0.010	14.200	0.137	0.137	0.000	0.000	0.000	0.000
36	B	38	VAL	0	0.003	0.002	17.569	0.605	0.605	0.000	0.000	0.000	0.000
37	B	39	ARG	1	0.811	0.881	20.050	11.647	11.647	0.000	0.000	0.000	0.000
38	B	40	TYR	0	0.020	0.025	22.953	0.262	0.262	0.000	0.000	0.000	0.000
39	B	41	ASP	-1	-0.780	-0.875	25.912	-9.987	-9.987	0.000	0.000	0.000	0.000
40	B	42	SER	0	0.068	0.037	29.233	0.120	0.120	0.000	0.000	0.000	0.000
41	B	43	ASP	-1	-0.920	-0.953	32.483	-8.466	-8.466	0.000	0.000	0.000	0.000
42	B	44	VAL	0	-0.070	-0.034	30.431	0.175	0.175	0.000	0.000	0.000	0.000
43	B	45	GLY	0	0.025	0.022	32.448	0.104	0.104	0.000	0.000	0.000	0.000
44	B	46	GLU	-1	-0.879	-0.921	29.444	-9.897	-9.897	0.000	0.000	0.000	0.000
45	B	47	HIS	0	0.002	-0.004	23.356	-0.311	-0.311	0.000	0.000	0.000	0.000
46	B	48	ARG	1	0.789	0.861	24.944	10.612	10.612	0.000	0.000	0.000	0.000
47	B	49	ALA	0	0.012	0.018	21.816	-0.407	-0.407	0.000	0.000	0.000	0.000
48	B	50	VAL	0	-0.096	-0.037	21.099	0.578	0.578	0.000	0.000	0.000	0.000
49	B	51	THR	0	-0.010	-0.001	17.216	0.352	0.352	0.000	0.000	0.000	0.000
50	B	52	GLU	-1	-0.869	-0.945	17.761	-15.516	-15.516	0.000	0.000	0.000	0.000
51	B	53	LEU	0	-0.022	-0.026	12.389	0.020	0.020	0.000	0.000	0.000	0.000
52	B	54	GLY	0	0.020	0.023	16.835	-0.502	-0.502	0.000	0.000	0.000	0.000
53	B	55	ARG	1	0.922	0.957	18.617	13.062	13.062	0.000	0.000	0.000	0.000
54	B	56	PRO	0	0.027	0.013	17.717	0.522	0.522	0.000	0.000	0.000	0.000
55	B	57	ASP	-1	-0.849	-0.931	16.407	-17.433	-17.433	0.000	0.000	0.000	0.000
56	B	58	ALA	0	-0.016	-0.005	19.433	0.529	0.529	0.000	0.000	0.000	0.000
57	B	59	GLU	-1	-0.925	-0.964	22.851	-11.247	-11.247	0.000	0.000	0.000	0.000
58	B	60	TYR	0	-0.004	0.011	18.963	0.235	0.235	0.000	0.000	0.000	0.000
59	B	61	TRP	0	-0.006	-0.008	17.033	0.260	0.260	0.000	0.000	0.000	0.000
60	B	62	ASN	0	0.053	0.020	23.615	0.395	0.395	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.050	-0.028	25.956	0.554	0.554	0.000	0.000	0.000	0.000
62	B	64	GLN	0	-0.067	-0.042	21.911	0.050	0.050	0.000	0.000	0.000	0.000
63	B	65	PRO	0	0.015	0.010	27.349	-0.053	-0.053	0.000	0.000	0.000	0.000
64	B	66	GLU	-1	-0.880	-0.938	30.069	-9.719	-9.719	0.000	0.000	0.000	0.000
65	B	67	ILE	0	-0.018	-0.001	23.078	-0.056	-0.056	0.000	0.000	0.000	0.000
66	B	68	LEU	0	-0.018	0.013	26.836	-0.031	-0.031	0.000	0.000	0.000	0.000
67	B	69	GLU	-1	-0.905	-0.972	28.244	-8.783	-8.783	0.000	0.000	0.000	0.000
68	B	70	ARG	1	0.951	0.977	23.663	12.167	12.167	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.039	-0.039	25.948	-0.113	-0.113	0.000	0.000	0.000	0.000
70	B	72	ARG	1	0.847	0.926	28.166	9.486	9.486	0.000	0.000	0.000	0.000
71	B	73	ALA	0	0.034	0.023	31.758	0.198	0.198	0.000	0.000	0.000	0.000
72	B	74	GLU	-1	-0.851	-0.894	26.467	-11.488	-11.488	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.004	-0.001	30.710	0.019	0.019	0.000	0.000	0.000	0.000
74	B	76	ASP	-1	-0.862	-0.925	33.041	-7.917	-7.917	0.000	0.000	0.000	0.000
75	B	77	THR	0	-0.024	-0.038	31.920	0.119	0.119	0.000	0.000	0.000	0.000
76	B	78	VAL	0	-0.011	0.002	28.459	-0.066	-0.066	0.000	0.000	0.000	0.000
77	B	80	ARG	1	0.878	0.926	33.378	7.973	7.973	0.000	0.000	0.000	0.000
78	B	81	HIS	0	0.014	0.018	33.968	0.329	0.329	0.000	0.000	0.000	0.000
79	B	82	ASN	0	0.019	-0.002	30.728	0.244	0.244	0.000	0.000	0.000	0.000
80	B	83	TYR	0	0.005	0.005	35.171	0.164	0.164	0.000	0.000	0.000	0.000
81	B	84	GLU	-1	-0.809	-0.903	37.571	-7.337	-7.337	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.031	0.036	39.212	0.213	0.213	0.000	0.000	0.000	0.000
83	B	85	PRO	0	0.015	-0.001	35.319	0.129	0.129	0.000	0.000	0.000	0.000
84	B	86	GLU	-1	-0.866	-0.892	33.893	-8.882	-8.882	0.000	0.000	0.000	0.000
85	B	87	THR	0	-0.051	-0.028	38.036	0.157	0.157	0.000	0.000	0.000	0.000
86	B	88	HIS	0	-0.063	-0.030	40.786	0.288	0.288	0.000	0.000	0.000	0.000
87	B	89	THR	0	-0.042	-0.045	37.541	0.007	0.007	0.000	0.000	0.000	0.000
88	B	90	SER	0	-0.003	-0.023	35.545	0.158	0.158	0.000	0.000	0.000	0.000
89	B	91	LEU	0	-0.060	-0.033	38.242	0.127	0.127	0.000	0.000	0.000	0.000
90	B	92	ARG	1	0.877	0.952	41.139	7.240	7.240	0.000	0.000	0.000	0.000
91	B	93	ARG	1	0.781	0.893	38.429	7.926	7.926	0.000	0.000	0.000	0.000
92	B	94	LEU	0	-0.041	-0.039	42.226	0.004	0.004	0.000	0.000	0.000	0.000
93	B	95	GLU	-1	-0.851	-0.901	41.810	-7.081	-7.081	0.000	0.000	0.000	0.000
94	B	96	GLN	0	-0.013	-0.032	44.735	0.039	0.039	0.000	0.000	0.000	0.000
95	B	97	PRO	0	-0.053	-0.013	46.036	-0.059	-0.059	0.000	0.000	0.000	0.000
96	B	98	ASN	0	0.026	0.024	45.922	0.287	0.287	0.000	0.000	0.000	0.000
97	B	99	VAL	0	-0.020	-0.018	47.564	-0.107	-0.107	0.000	0.000	0.000	0.000
98	B	100	VAL	0	0.001	0.001	49.027	0.109	0.109	0.000	0.000	0.000	0.000
99	B	101	ILE	0	0.023	-0.004	50.862	-0.104	-0.104	0.000	0.000	0.000	0.000
100	B	102	SER	0	-0.001	-0.025	50.668	0.080	0.080	0.000	0.000	0.000	0.000
101	B	103	LEU	0	-0.083	-0.010	50.035	0.044	0.044	0.000	0.000	0.000	0.000
102	B	104	SER	0	0.048	0.007	52.640	0.097	0.097	0.000	0.000	0.000	0.000
103	B	105	ARG	1	0.903	0.941	52.546	5.726	5.726	0.000	0.000	0.000	0.000
104	B	106	THR	0	0.040	0.019	46.465	0.040	0.040	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.835	-0.922	47.710	-6.477	-6.477	0.000	0.000	0.000	0.000
106	B	108	ALA	0	-0.016	-0.004	49.518	0.041	0.041	0.000	0.000	0.000	0.000
107	B	109	LEU	0	-0.036	-0.011	51.601	0.121	0.121	0.000	0.000	0.000	0.000
108	B	110	ASN	0	0.001	0.011	54.477	-0.044	-0.044	0.000	0.000	0.000	0.000
109	B	111	HIS	0	0.001	-0.008	57.708	0.090	0.090	0.000	0.000	0.000	0.000
110	B	112	HIS	1	0.857	0.936	56.724	5.289	5.289	0.000	0.000	0.000	0.000
111	B	113	ASN	0	0.015	0.012	55.275	-0.012	-0.012	0.000	0.000	0.000	0.000
112	B	114	THR	0	0.004	-0.025	54.402	0.065	0.065	0.000	0.000	0.000	0.000
113	B	115	LEU	0	0.023	0.040	53.948	0.024	0.024	0.000	0.000	0.000	0.000
114	B	116	VAL	0	0.006	0.017	47.408	-0.040	-0.040	0.000	0.000	0.000	0.000
115	B	117	CYS	0	-0.023	0.022	49.809	0.002	0.002	0.000	0.000	0.000	0.000
116	B	118	SER	0	0.005	-0.003	46.212	-0.126	-0.126	0.000	0.000	0.000	0.000
117	B	119	VAL	0	0.000	0.008	45.796	0.102	0.102	0.000	0.000	0.000	0.000
118	B	120	THR	0	-0.008	-0.037	42.857	-0.177	-0.177	0.000	0.000	0.000	0.000
119	B	121	ASP	-1	-0.816	-0.915	41.247	-7.120	-7.120	0.000	0.000	0.000	0.000
120	B	122	PHE	0	0.013	0.019	41.778	-0.012	-0.012	0.000	0.000	0.000	0.000
121	B	123	TYR	0	0.023	0.002	35.703	-0.222	-0.222	0.000	0.000	0.000	0.000
122	B	124	PRO	0	0.019	0.012	39.891	0.142	0.142	0.000	0.000	0.000	0.000
123	B	125	ALA	0	0.021	-0.001	37.710	0.119	0.119	0.000	0.000	0.000	0.000
124	B	126	LYS	1	0.919	0.971	39.837	6.670	6.670	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.016	0.006	43.097	0.108	0.108	0.000	0.000	0.000	0.000
126	B	128	LYS	1	0.814	0.905	45.603	5.768	5.768	0.000	0.000	0.000	0.000
127	B	129	VAL	0	0.015	0.013	47.111	0.092	0.092	0.000	0.000	0.000	0.000
128	B	130	ARG	1	0.832	0.901	49.676	5.546	5.546	0.000	0.000	0.000	0.000
129	B	131	TRP	0	0.046	0.014	51.565	0.063	0.063	0.000	0.000	0.000	0.000
130	B	132	PHE	0	0.002	0.010	55.315	0.023	0.023	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.919	0.974	59.089	4.830	4.830	0.000	0.000	0.000	0.000
132	B	134	ASN	0	-0.013	-0.014	62.057	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	135	GLY	0	0.031	0.016	63.780	0.065	0.065	0.000	0.000	0.000	0.000
134	B	136	GLN	0	-0.059	-0.022	63.283	-0.009	-0.009	0.000	0.000	0.000	0.000
135	B	137	GLU	-1	-0.862	-0.918	56.443	-5.533	-5.533	0.000	0.000	0.000	0.000
136	B	138	GLU	-1	-0.903	-0.962	57.286	-5.181	-5.181	0.000	0.000	0.000	0.000
137	B	139	THR	0	-0.033	-0.025	54.025	-0.127	-0.127	0.000	0.000	0.000	0.000
138	B	140	VAL	0	-0.015	-0.008	54.392	-0.101	-0.101	0.000	0.000	0.000	0.000
139	B	141	GLY	0	-0.010	-0.008	53.932	0.026	0.026	0.000	0.000	0.000	0.000
140	B	142	VAL	0	-0.027	-0.007	50.370	-0.056	-0.056	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.045	-0.020	46.985	-0.087	-0.087	0.000	0.000	0.000	0.000
142	B	144	SER	0	0.009	-0.022	43.559	0.077	0.077	0.000	0.000	0.000	0.000
143	B	145	THR	0	-0.007	0.016	40.091	-0.044	-0.044	0.000	0.000	0.000	0.000
144	B	146	GLN	0	0.010	0.004	35.010	0.080	0.080	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.017	0.001	37.547	0.053	0.053	0.000	0.000	0.000	0.000
146	B	148	ILE	0	0.001	0.011	35.378	-0.269	-0.269	0.000	0.000	0.000	0.000
147	B	149	ARG	1	0.948	0.966	30.655	9.459	9.459	0.000	0.000	0.000	0.000
148	B	150	ASN	0	0.040	0.026	33.092	-0.257	-0.257	0.000	0.000	0.000	0.000
149	B	151	GLY	0	-0.035	-0.011	30.950	-0.157	-0.157	0.000	0.000	0.000	0.000
150	B	152	ASP	-1	-0.821	-0.894	31.300	-8.685	-8.685	0.000	0.000	0.000	0.000
151	B	153	TRP	0	-0.049	-0.021	31.551	0.280	0.280	0.000	0.000	0.000	0.000
152	B	154	THR	0	-0.007	0.003	35.421	0.314	0.314	0.000	0.000	0.000	0.000
153	B	155	PHE	0	-0.046	-0.039	35.014	-0.353	-0.353	0.000	0.000	0.000	0.000
154	B	156	GLN	0	-0.031	-0.025	38.294	0.338	0.338	0.000	0.000	0.000	0.000
155	B	157	VAL	0	-0.045	-0.021	40.028	-0.158	-0.158	0.000	0.000	0.000	0.000
156	B	158	LEU	0	0.009	0.015	42.246	0.148	0.148	0.000	0.000	0.000	0.000
157	B	159	VAL	0	0.010	-0.007	44.808	-0.048	-0.048	0.000	0.000	0.000	0.000
158	B	160	MET	0	-0.012	0.013	47.412	0.112	0.112	0.000	0.000	0.000	0.000
159	B	161	LEU	0	0.036	0.036	49.899	0.010	0.010	0.000	0.000	0.000	0.000
160	B	162	GLU	0	0.041	-0.016	52.842	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	163	MET	0	-0.076	-0.005	55.164	0.053	0.053	0.000	0.000	0.000	0.000
162	B	164	THR	0	-0.052	-0.042	58.981	0.008	0.008	0.000	0.000	0.000	0.000
163	B	165	PRO	0	0.057	0.026	61.279	0.057	0.057	0.000	0.000	0.000	0.000
164	B	166	ARG	1	0.886	0.963	63.808	4.726	4.726	0.000	0.000	0.000	0.000
165	B	167	ARG	1	1.020	0.985	67.275	4.430	4.430	0.000	0.000	0.000	0.000
166	B	168	GLY	0	-0.003	0.023	69.025	0.068	0.068	0.000	0.000	0.000	0.000
167	B	169	GLU	-1	-0.932	-0.991	64.080	-4.716	-4.716	0.000	0.000	0.000	0.000
168	B	170	VAL	0	0.062	0.045	63.428	-0.009	-0.009	0.000	0.000	0.000	0.000
169	B	171	TYR	0	-0.004	-0.015	58.594	0.024	0.024	0.000	0.000	0.000	0.000
170	B	172	THR	0	0.060	0.028	58.068	-0.018	-0.018	0.000	0.000	0.000	0.000
171	B	174	HIS	0	-0.026	-0.032	54.138	0.087	0.087	0.000	0.000	0.000	0.000
172	B	175	VAL	0	0.007	-0.012	49.042	-0.104	-0.104	0.000	0.000	0.000	0.000
173	B	176	GLU	-1	-0.786	-0.863	50.909	-5.668	-5.668	0.000	0.000	0.000	0.000
174	B	177	HIS	0	0.045	0.018	43.490	0.020	0.020	0.000	0.000	0.000	0.000
175	B	178	PRO	0	-0.020	-0.011	45.439	0.106	0.106	0.000	0.000	0.000	0.000
176	B	179	SER	0	0.014	0.001	46.782	0.097	0.097	0.000	0.000	0.000	0.000
177	B	180	LEU	0	-0.054	-0.015	48.731	0.090	0.090	0.000	0.000	0.000	0.000
178	B	181	LYS	1	0.951	0.972	52.046	5.444	5.444	0.000	0.000	0.000	0.000
179	B	182	SER	0	-0.032	-0.031	55.030	0.127	0.127	0.000	0.000	0.000	0.000
180	B	183	PRO	0	0.000	0.001	54.284	-0.064	-0.064	0.000	0.000	0.000	0.000
181	B	184	ILE	0	0.034	0.034	51.390	0.090	0.090	0.000	0.000	0.000	0.000
182	B	185	THR	0	0.002	0.001	54.718	-0.043	-0.043	0.000	0.000	0.000	0.000
183	B	186	VAL	0	-0.030	-0.012	54.059	0.040	0.040	0.000	0.000	0.000	0.000
184	B	187	GLU	-1	-0.941	-0.982	56.890	-5.028	-5.028	0.000	0.000	0.000	0.000
185	B	188	TRP	0	-0.020	-0.015	58.142	-0.038	-0.038	0.000	0.000	0.000	0.000
186	B	189	SER	0	0.003	-0.011	60.191	0.048	0.048	0.000	0.000	0.000	0.000
187	B	190	SER	0	-0.079	-0.046	62.830	-0.036	-0.036	0.000	0.000	0.000	0.000
188	B	191	ALA	0	-0.095	-0.047	64.202	0.025	0.025	0.000	0.000	0.000	0.000
189	B	192	GLU	-2	-1.742	-1.839	61.163	-10.117	-10.117	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:SER)