FMO DATABASE

FMODB ID: 3ZGQL

Calculation Name: 4LCX-A-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: 4LCX

Chain ID: A

ChEMBL ID:

UniProt ID: V5IRV0

Base Structure: X-ray

Registration Date: 2025-10-04

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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4020657.427522
FMO2-HF: Nuclear repulsion	3897826.402291
FMO2-HF: Total energy	-122831.025231
FMO2-MP2: Total energy	-123182.987484

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:1:ASP)

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

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.
-0.88	1.136	-0.024	-0.978	-1.014	0.001

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.031

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	3	ILE	0	0.058	0.038	3.782	-3.025	-1.009	-0.024	-0.978	-1.014	0.001
4	A	4	CYS	0	-0.039	-0.025	7.234	1.271	1.271	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.037	0.023	10.059	-0.173	-0.173	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.035	0.009	13.814	0.254	0.254	0.000	0.000	0.000	0.000
7	A	7	HIS	1	0.843	0.918	16.838	0.718	0.718	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.040	0.017	20.435	0.008	0.008	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.019	0.015	22.742	0.056	0.056	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.015	0.012	24.879	-0.047	-0.047	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.039	0.018	27.771	0.021	0.021	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.012	-0.001	28.777	0.060	0.060	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.017	0.018	32.163	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.029	-0.022	32.748	0.029	0.029	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.906	0.957	35.074	0.156	0.156	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.026	0.016	35.652	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.055	-0.037	38.191	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.022	0.011	35.397	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.007	-0.015	38.878	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.009	0.006	35.079	0.016	0.016	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.908	-0.943	33.337	-0.125	-0.125	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.943	0.953	37.586	0.087	0.087	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.021	0.016	38.415	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.029	0.023	32.332	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.870	-0.921	30.641	-0.285	-0.285	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.006	-0.003	30.979	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.026	-0.014	27.397	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.025	0.005	30.651	0.030	0.030	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.024	0.014	33.985	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.003	0.015	37.355	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.705	-0.814	40.834	-0.189	-0.189	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.005	-0.007	44.278	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.069	-0.036	46.269	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.737	-0.838	49.626	-0.208	-0.208	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.768	0.828	47.468	0.197	0.197	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.034	-0.006	51.757	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.022	-0.022	54.496	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.050	0.029	57.476	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.022	-0.003	60.195	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.838	0.890	61.210	0.161	0.161	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.031	0.006	64.283	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.103	-0.038	60.558	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.002	-0.002	64.552	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.956	0.987	62.052	0.188	0.188	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.042	-0.023	65.458	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.816	0.912	64.634	0.158	0.158	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.957	0.975	69.536	0.124	0.124	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.010	-0.002	71.473	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.022	-0.002	73.586	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.818	-0.888	75.285	-0.107	-0.107	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.003	0.005	76.954	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.019	0.017	78.897	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.060	0.009	80.378	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.152	-0.047	83.275	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.023	0.019	82.416	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.042	0.001	78.679	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.018	0.002	82.504	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.035	0.019	85.634	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.058	-0.040	83.344	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.001	0.004	85.421	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.031	0.005	88.988	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.097	0.039	90.718	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.042	-0.007	89.695	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.025	-0.004	90.999	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.008	0.003	86.865	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.749	-0.838	87.795	-0.075	-0.075	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.021	-0.004	84.143	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.009	-0.023	81.185	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.016	0.017	85.310	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.818	-0.898	86.680	-0.084	-0.084	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.026	0.039	78.933	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.002	-0.005	79.008	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.071	-0.045	75.643	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.795	-0.883	71.210	-0.133	-0.133	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.062	-0.036	68.364	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.001	0.002	72.139	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.003	-0.010	71.436	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.754	-0.848	74.602	-0.092	-0.092	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.750	0.831	72.008	0.105	0.105	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.934	0.960	73.442	0.087	0.087	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.872	-0.949	78.305	-0.086	-0.086	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.010	0.035	80.850	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.035	-0.020	82.499	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.803	-0.912	84.836	-0.078	-0.078	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.037	-0.023	87.230	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	CYS	0	-0.079	-0.006	90.708	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.032	0.019	93.569	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.003	0.010	93.675	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.045	0.000	92.702	0.002	0.002	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.960	0.994	88.558	0.056	0.056	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.078	0.040	87.463	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.001	-0.005	88.208	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ASN	0	0.000	-0.009	85.327	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.837	-0.906	83.621	-0.071	-0.071	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.759	-0.872	77.649	-0.087	-0.087	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.006	0.011	79.738	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.005	0.007	80.888	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.792	0.863	79.228	0.075	0.075	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.043	-0.031	75.748	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.040	0.023	77.207	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.011	-0.010	79.350	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.719	0.838	74.150	0.092	0.092	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.926	-0.945	74.569	-0.108	-0.108	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.021	-0.021	75.600	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.039	0.020	76.649	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.009	-0.005	77.627	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.067	-0.030	80.703	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.815	-0.891	84.436	-0.092	-0.092	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.736	0.856	87.179	0.082	0.082	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.822	-0.897	90.768	-0.079	-0.079	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.010	0.005	93.961	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	MET	0	-0.039	-0.019	96.906	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.020	0.014	99.162	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.056	-0.034	100.938	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	THR	0	0.052	0.037	104.254	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	TYR	0	0.015	-0.013	103.247	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.015	-0.008	110.094	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.012	0.015	113.863	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.031	-0.013	109.273	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.885	0.961	110.176	0.045	0.045	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.004	-0.005	106.438	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	ASN	0	0.001	-0.011	105.584	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.025	0.035	105.885	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.013	-0.012	102.945	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.004	-0.017	99.754	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.031	0.016	101.145	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.001	-0.002	96.816	0.000	0.000	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.947	0.970	96.378	0.058	0.058	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.812	0.846	93.846	0.068	0.068	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.012	0.027	98.278	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.022	0.014	101.233	0.002	0.002	0.000	0.000	0.000	0.000
132	A	134	SER	0	-0.030	-0.024	100.872	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.005	0.013	98.972	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	PHE	0	0.037	0.004	99.079	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.009	-0.007	92.341	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.041	0.012	94.242	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.770	-0.851	92.163	-0.076	-0.076	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.078	-0.031	95.651	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.831	0.902	98.340	0.063	0.063	0.000	0.000	0.000	0.000
140	A	142	TRP	0	-0.035	-0.026	102.176	0.000	0.000	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.026	-0.001	103.602	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.002	-0.009	106.784	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.036	-0.005	109.845	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	146	ASN	0	0.005	-0.002	113.536	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	THR	0	-0.028	-0.019	115.695	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.816	-0.913	115.354	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	149	ASN	0	-0.039	-0.022	115.871	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.005	0.025	117.463	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.018	-0.003	116.260	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.014	0.004	108.922	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	PRO	0	0.004	0.000	113.408	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	GLN	0	-0.003	-0.005	109.591	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.051	-0.013	109.081	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	THR	0	0.039	0.008	106.772	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.835	0.923	104.256	0.053	0.053	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.021	-0.021	102.207	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	TYR	0	0.025	0.007	94.658	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.892	0.974	97.612	0.068	0.068	0.000	0.000	0.000	0.000
159	A	161	ASN	0	-0.013	-0.008	90.192	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.020	-0.021	94.716	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.800	0.890	87.821	0.085	0.085	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.975	0.965	86.569	0.094	0.094	0.000	0.000	0.000	0.000
163	A	165	ASN	0	0.016	0.031	82.735	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	PRO	0	0.018	-0.006	84.877	0.002	0.002	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.004	0.024	87.308	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.002	-0.007	85.914	0.002	0.002	0.000	0.000	0.000	0.000
167	A	169	ILE	0	-0.009	-0.008	89.113	0.001	0.001	0.000	0.000	0.000	0.000
168	A	170	VAL	0	0.028	-0.004	90.336	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	TRP	0	-0.019	-0.004	93.318	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.038	0.010	95.257	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	173	ILE	0	-0.045	-0.014	97.449	0.001	0.001	0.000	0.000	0.000	0.000
172	A	174	HIS	0	0.026	0.028	99.157	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	HIS	0	-0.008	-0.005	97.897	0.003	0.003	0.000	0.000	0.000	0.000
174	A	176	SER	0	-0.002	-0.013	101.874	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	GLY	0	0.057	0.018	103.874	0.001	0.001	0.000	0.000	0.000	0.000
176	A	178	SER	0	-0.017	-0.014	104.737	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	THR	0	0.094	0.028	108.272	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.026	0.029	110.893	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.847	-0.928	105.927	-0.045	-0.045	0.000	0.000	0.000	0.000
180	A	182	GLN	0	0.006	-0.004	106.311	0.000	0.000	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.041	-0.031	109.935	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.910	0.958	111.466	0.043	0.043	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.040	-0.018	107.200	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	TYR	0	0.053	0.022	105.638	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.074	0.063	111.862	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.032	-0.028	113.850	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.037	0.016	115.413	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.004	-0.012	110.872	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.834	0.940	108.147	0.041	0.041	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.003	-0.001	104.607	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	VAL	0	0.001	0.003	101.601	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.029	-0.020	102.189	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.034	0.002	97.304	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.008	0.010	98.007	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.053	-0.038	94.481	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.004	-0.019	94.546	0.002	0.002	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.056	-0.013	88.836	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	TYR	0	-0.014	-0.010	92.090	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	GLN	0	0.043	0.010	94.265	0.002	0.002	0.000	0.000	0.000	0.000
200	A	202	GLN	0	-0.027	0.003	93.696	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.007	-0.007	97.899	0.001	0.001	0.000	0.000	0.000	0.000
202	A	204	PHE	0	0.000	-0.008	96.153	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.047	0.030	101.211	0.001	0.001	0.000	0.000	0.000	0.000
204	A	206	PRO	0	-0.038	-0.002	102.428	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	SER	0	0.007	-0.004	101.499	0.001	0.001	0.000	0.000	0.000	0.000
206	A	208	PRO	0	-0.024	-0.009	103.248	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.017	0.002	104.614	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.003	0.009	103.319	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.820	0.908	97.742	0.045	0.045	0.000	0.000	0.000	0.000
210	A	212	THR	0	0.046	0.009	94.780	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	GLN	0	0.020	0.004	97.810	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.020	0.025	92.869	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	215	ASN	0	-0.022	-0.027	92.632	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.054	0.033	96.242	0.000	0.000	0.000	0.000	0.000	0.000
215	A	217	GLN	0	-0.029	-0.009	98.871	0.003	0.003	0.000	0.000	0.000	0.000
216	A	218	SER	0	0.036	0.016	99.222	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.065	0.032	100.898	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.747	0.855	95.004	0.050	0.050	0.000	0.000	0.000	0.000
219	A	221	ILE	0	0.005	0.000	96.199	0.001	0.001	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.867	-0.898	94.330	-0.055	-0.055	0.000	0.000	0.000	0.000
221	A	223	PHE	0	0.016	-0.010	91.697	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	HIS	1	0.832	0.920	92.129	0.057	0.057	0.000	0.000	0.000	0.000
223	A	225	TRP	0	0.024	0.003	84.629	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.026	0.002	90.264	0.001	0.001	0.000	0.000	0.000	0.000
225	A	227	MET	0	0.022	0.018	84.709	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.017	-0.002	88.940	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	ASN	0	0.047	0.017	88.634	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	230	PRO	0	0.042	0.016	88.135	0.002	0.002	0.000	0.000	0.000	0.000
229	A	231	ASN	0	-0.019	-0.022	91.305	0.002	0.002	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.725	-0.820	93.755	-0.064	-0.064	0.000	0.000	0.000	0.000
231	A	233	THR	0	-0.032	-0.044	95.471	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	234	VAL	0	-0.006	0.012	96.039	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	THR	0	0.001	0.002	98.645	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	PHE	0	0.011	0.002	97.483	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	SER	0	0.019	-0.002	102.882	0.001	0.001	0.000	0.000	0.000	0.000
236	A	238	PHE	0	-0.015	-0.013	105.061	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	ASN	0	0.042	0.024	107.297	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.047	0.012	108.237	0.001	0.001	0.000	0.000	0.000	0.000
239	A	241	ALA	0	-0.041	-0.020	104.263	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	242	PHE	0	-0.006	0.012	100.159	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	243	ILE	0	-0.057	-0.017	98.607	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	ALA	0	0.062	0.032	99.365	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	245	PRO	0	0.032	0.012	96.482	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.912	-0.931	97.923	-0.064	-0.064	0.000	0.000	0.000	0.000
245	A	247	ARG	1	0.821	0.885	92.306	0.078	0.078	0.000	0.000	0.000	0.000
246	A	248	ALA	0	0.012	0.018	92.981	0.001	0.001	0.000	0.000	0.000	0.000
247	A	249	SER	0	0.017	-0.003	87.906	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	250	PHE	0	-0.032	-0.011	86.801	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	LEU	0	0.016	0.004	81.280	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	252	ARG	1	0.781	0.885	80.799	0.098	0.098	0.000	0.000	0.000	0.000
251	A	253	GLY	0	0.001	-0.014	77.796	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.897	0.953	73.054	0.120	0.120	0.000	0.000	0.000	0.000
253	A	255	SER	0	-0.030	-0.006	73.002	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	256	MET	0	-0.036	-0.004	65.955	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.041	0.020	71.589	0.001	0.001	0.000	0.000	0.000	0.000
256	A	258	ILE	0	-0.029	-0.013	68.451	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	GLN	0	-0.044	-0.018	71.338	0.002	0.002	0.000	0.000	0.000	0.000
258	A	260	SER	0	0.022	0.008	69.677	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	261	GLY	0	-0.014	-0.001	70.255	0.004	0.004	0.000	0.000	0.000	0.000
260	A	262	VAL	0	-0.037	0.000	66.563	0.001	0.001	0.000	0.000	0.000	0.000
261	A	263	GLN	0	0.041	0.020	68.241	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	264	VAL	0	0.035	0.009	68.644	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	265	ASP	-1	-0.782	-0.884	63.829	-0.159	-0.159	0.000	0.000	0.000	0.000
264	A	266	ALA	0	0.027	0.014	66.515	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	ASP	-1	-0.882	-0.925	63.086	-0.166	-0.166	0.000	0.000	0.000	0.000
266	A	269	GLU	-1	-0.880	-0.948	60.201	-0.188	-0.188	0.000	0.000	0.000	0.000
267	A	270	GLY	0	0.019	-0.011	60.231	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	271	ASP	-1	-0.803	-0.887	60.604	-0.164	-0.164	0.000	0.000	0.000	0.000
269	A	272	CYS	0	-0.071	0.005	58.753	0.000	0.000	0.000	0.000	0.000	0.000
270	A	273	TYR	0	0.019	-0.006	61.769	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	274	TYR	0	0.001	-0.006	61.759	0.002	0.002	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.017	0.016	65.175	0.000	0.000	0.000	0.000	0.000	0.000
273	A	276	GLY	0	0.020	0.002	65.309	0.003	0.003	0.000	0.000	0.000	0.000
274	A	277	GLY	0	-0.008	-0.003	63.238	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	278	THR	0	-0.002	-0.008	60.537	0.003	0.003	0.000	0.000	0.000	0.000
276	A	279	ILE	0	-0.014	-0.013	56.426	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	280	ILE	0	0.007	0.005	54.907	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	281	SER	0	-0.039	-0.059	51.500	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	282	ASN	0	0.018	0.012	48.127	0.011	0.011	0.000	0.000	0.000	0.000
280	A	283	LEU	0	-0.024	0.005	46.819	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	284	PRO	0	0.019	0.011	47.754	0.010	0.010	0.000	0.000	0.000	0.000
282	A	285	PHE	0	-0.032	-0.027	47.962	0.013	0.013	0.000	0.000	0.000	0.000
283	A	286	GLN	0	0.032	0.014	52.249	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	287	ASN	0	-0.051	-0.040	53.756	0.007	0.007	0.000	0.000	0.000	0.000
285	A	288	ILE	0	-0.018	0.012	55.718	0.006	0.006	0.000	0.000	0.000	0.000
286	A	289	ASP	-1	-0.794	-0.916	58.637	-0.107	-0.107	0.000	0.000	0.000	0.000
287	A	290	SER	0	-0.039	-0.019	61.192	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	291	ARG	1	0.883	0.934	62.409	0.100	0.100	0.000	0.000	0.000	0.000
289	A	292	ALA	0	-0.006	0.013	61.507	0.001	0.001	0.000	0.000	0.000	0.000
290	A	293	VAL	0	0.006	0.002	63.636	0.000	0.000	0.000	0.000	0.000	0.000
291	A	294	GLY	0	0.055	0.016	63.909	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	295	LYS	1	0.812	0.892	59.525	0.171	0.171	0.000	0.000	0.000	0.000
293	A	297	PRO	0	0.031	0.024	53.705	0.001	0.001	0.000	0.000	0.000	0.000
294	A	298	ARG	1	0.912	0.950	52.489	0.185	0.185	0.000	0.000	0.000	0.000
295	A	299	TYR	0	0.016	0.024	55.261	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	300	VAL	0	-0.027	-0.007	51.864	0.003	0.003	0.000	0.000	0.000	0.000
297	A	301	LYS	1	0.984	0.989	54.747	0.093	0.093	0.000	0.000	0.000	0.000
298	A	302	GLN	0	0.005	0.001	49.697	0.006	0.006	0.000	0.000	0.000	0.000
299	A	303	ARG	1	1.022	1.020	46.984	0.147	0.147	0.000	0.000	0.000	0.000
300	A	304	SER	0	-0.075	-0.069	46.129	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	305	LEU	0	-0.046	-0.030	45.130	0.013	0.013	0.000	0.000	0.000	0.000
302	A	306	LEU	0	-0.005	0.017	40.323	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	307	LEU	0	0.010	0.013	39.413	0.008	0.008	0.000	0.000	0.000	0.000
304	A	308	ALA	0	0.026	0.007	34.447	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	309	THR	0	-0.024	-0.026	35.283	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.019	0.012	31.148	-0.040	-0.040	0.000	0.000	0.000	0.000
307	A	311	MET	0	-0.021	0.004	24.293	0.028	0.028	0.000	0.000	0.000	0.000
308	A	312	LYS	1	0.961	0.985	27.503	0.254	0.254	0.000	0.000	0.000	0.000
309	A	313	ASN	0	-0.037	-0.046	26.737	-0.100	-0.100	0.000	0.000	0.000	0.000
310	A	314	VAL	0	-0.084	-0.063	23.086	0.054	0.054	0.000	0.000	0.000	0.000
311	A	315	PRO	0	-0.018	-0.007	23.431	-0.074	-0.074	0.000	0.000	0.000	0.000
312	A	316	GLU	-2	-1.878	-1.915	18.554	-0.540	-0.540	0.000	0.000	0.000	0.000

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