FMO DATABASE

FMODB ID: LRLY9

Calculation Name: 4LST-G-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: 4LST

Chain ID: G

ChEMBL ID:

UniProt ID: R4GRV3

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	348
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5525251.415615
FMO2-HF: Nuclear repulsion	5384373.922997
FMO2-HF: Total energy	-140877.492619
FMO2-MP2: Total energy	-141277.377648

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(G:44:VAL)

Summations of interaction energy for fragment #1(G:44:VAL)

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.
-124.749	-114.982	7.39	-7.13	-10.022	-0.09

Interaction energy analysis for fragmet #1(G:44:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.791 / q_NPA : 0.889

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	G	46	LYS	1	0.907	0.964	3.017	50.101	52.201	0.042	-0.792	-1.349	-0.001
42	G	86	LEU	0	-0.028	-0.016	2.319	-4.949	-4.624	2.205	-0.523	-2.006	-0.008
45	G	89	VAL	0	0.004	0.017	2.980	-3.763	-3.269	0.064	-0.145	-0.413	-0.001
47	G	91	GLU	-1	-0.785	-0.905	2.019	-104.516	-100.542	4.508	-4.821	-3.661	-0.076
108	G	226	LEU	0	-0.030	-0.007	2.469	-4.112	-2.989	0.454	-0.423	-1.153	-0.002
123	G	242	VAL	0	0.027	0.005	4.722	0.569	0.615	-0.001	-0.002	-0.042	0.000
125	G	244	THR	0	-0.040	-0.023	3.002	-4.460	-3.948	0.074	-0.136	-0.450	-0.001
345	G	489	VAL	0	-0.050	-0.033	3.269	-2.238	-1.850	0.017	-0.080	-0.324	0.000
347	G	491	ILE	0	-0.047	-0.024	3.440	-8.233	-7.618	0.027	-0.190	-0.452	-0.001
348	G	492	LYS	0	-0.032	-0.023	4.349	-9.827	-9.637	0.000	-0.018	-0.172	0.000
4	G	47	GLU	-1	-0.898	-0.927	5.773	-28.919	-28.919	0.000	0.000	0.000	0.000
5	G	48	ALA	0	0.019	0.013	8.612	2.155	2.155	0.000	0.000	0.000	0.000
6	G	49	LYS	1	0.854	0.919	10.624	17.033	17.033	0.000	0.000	0.000	0.000
7	G	50	THR	0	0.013	0.001	11.617	0.354	0.354	0.000	0.000	0.000	0.000
8	G	51	THR	0	-0.017	0.009	14.484	-0.161	-0.161	0.000	0.000	0.000	0.000
9	G	52	LEU	0	-0.017	-0.012	12.927	-0.524	-0.524	0.000	0.000	0.000	0.000
10	G	53	PHE	0	-0.001	0.005	15.524	0.968	0.968	0.000	0.000	0.000	0.000
11	G	54	CYS	0	-0.043	-0.008	18.384	-1.062	-1.062	0.000	0.000	0.000	0.000
12	G	55	ALA	0	0.021	0.001	20.076	0.279	0.279	0.000	0.000	0.000	0.000
13	G	56	SER	0	0.026	0.004	21.832	-0.115	-0.115	0.000	0.000	0.000	0.000
14	G	57	ASP	-1	-0.865	-0.894	24.678	-11.183	-11.183	0.000	0.000	0.000	0.000
15	G	58	ALA	0	-0.010	0.012	27.754	0.405	0.405	0.000	0.000	0.000	0.000
16	G	59	LYS	1	0.847	0.908	30.301	9.880	9.880	0.000	0.000	0.000	0.000
17	G	60	ALA	0	0.062	0.025	33.870	0.127	0.127	0.000	0.000	0.000	0.000
18	G	61	TYR	0	-0.011	-0.003	35.804	0.111	0.111	0.000	0.000	0.000	0.000
19	G	62	GLU	-1	-0.890	-0.947	35.932	-7.907	-7.907	0.000	0.000	0.000	0.000
20	G	63	ARG	1	0.917	0.956	37.909	7.231	7.231	0.000	0.000	0.000	0.000
21	G	64	GLU	-1	-0.749	-0.844	34.084	-9.147	-9.147	0.000	0.000	0.000	0.000
22	G	65	VAL	0	0.023	0.003	34.682	-0.165	-0.165	0.000	0.000	0.000	0.000
23	G	66	HIS	1	0.823	0.905	30.338	9.418	9.418	0.000	0.000	0.000	0.000
24	G	67	ASN	0	0.005	-0.013	30.699	-0.391	-0.391	0.000	0.000	0.000	0.000
25	G	68	VAL	0	-0.013	0.011	32.184	-0.129	-0.129	0.000	0.000	0.000	0.000
26	G	69	TRP	0	-0.007	-0.007	24.985	0.020	0.020	0.000	0.000	0.000	0.000
27	G	70	ALA	0	0.043	0.009	27.589	-0.153	-0.153	0.000	0.000	0.000	0.000
28	G	71	THR	0	-0.081	-0.055	28.264	-0.178	-0.178	0.000	0.000	0.000	0.000
29	G	72	HIS	0	-0.094	-0.039	30.460	-0.023	-0.023	0.000	0.000	0.000	0.000
30	G	73	ALA	0	0.006	0.016	26.580	-0.163	-0.163	0.000	0.000	0.000	0.000
31	G	75	VAL	0	-0.004	0.009	20.825	0.377	0.377	0.000	0.000	0.000	0.000
32	G	76	PRO	0	-0.007	-0.013	24.145	-0.076	-0.076	0.000	0.000	0.000	0.000
33	G	77	THR	0	-0.032	-0.053	21.274	-0.542	-0.542	0.000	0.000	0.000	0.000
34	G	78	ASP	-1	-0.846	-0.926	17.217	-15.380	-15.380	0.000	0.000	0.000	0.000
35	G	79	PRO	0	-0.033	-0.018	20.540	-0.142	-0.142	0.000	0.000	0.000	0.000
36	G	80	ASN	0	-0.089	-0.048	18.912	-0.024	-0.024	0.000	0.000	0.000	0.000
37	G	81	PRO	0	0.014	0.030	15.702	-0.601	-0.601	0.000	0.000	0.000	0.000
38	G	82	GLN	0	0.000	-0.007	11.988	-0.877	-0.877	0.000	0.000	0.000	0.000
39	G	83	GLU	-1	-0.849	-0.906	10.237	-24.881	-24.881	0.000	0.000	0.000	0.000
40	G	84	MET	0	-0.023	-0.006	6.040	2.070	2.070	0.000	0.000	0.000	0.000
41	G	85	ALA	0	0.020	0.014	6.825	-3.847	-3.847	0.000	0.000	0.000	0.000
43	G	87	GLY	0	0.024	0.010	5.912	1.224	1.224	0.000	0.000	0.000	0.000
44	G	88	ASN	0	-0.037	-0.029	8.209	-0.612	-0.612	0.000	0.000	0.000	0.000
46	G	90	THR	0	-0.034	-0.020	6.272	4.248	4.248	0.000	0.000	0.000	0.000
48	G	92	ASN	0	-0.030	-0.017	6.147	7.213	7.213	0.000	0.000	0.000	0.000
49	G	93	PHE	0	0.013	0.008	7.197	-2.899	-2.899	0.000	0.000	0.000	0.000
50	G	94	ASN	0	0.034	-0.010	10.843	2.447	2.447	0.000	0.000	0.000	0.000
51	G	95	MET	0	0.008	0.034	14.436	-0.021	-0.021	0.000	0.000	0.000	0.000
52	G	96	TRP	0	0.019	0.012	16.664	0.741	0.741	0.000	0.000	0.000	0.000
53	G	97	LYS	1	0.867	0.944	17.112	16.252	16.252	0.000	0.000	0.000	0.000
54	G	98	ASN	0	0.045	0.015	13.521	-1.741	-1.741	0.000	0.000	0.000	0.000
55	G	99	ASP	-1	-0.791	-0.879	15.331	-16.365	-16.365	0.000	0.000	0.000	0.000
56	G	100	MET	0	-0.017	0.000	13.024	0.254	0.254	0.000	0.000	0.000	0.000
57	G	101	VAL	0	-0.017	-0.004	16.599	0.786	0.786	0.000	0.000	0.000	0.000
58	G	102	ASP	-1	-0.874	-0.945	19.795	-13.405	-13.405	0.000	0.000	0.000	0.000
59	G	103	GLN	0	-0.019	-0.022	16.378	0.904	0.904	0.000	0.000	0.000	0.000
60	G	104	MET	0	0.011	0.023	20.414	0.345	0.345	0.000	0.000	0.000	0.000
61	G	105	HIS	0	-0.002	0.000	22.086	0.422	0.422	0.000	0.000	0.000	0.000
62	G	106	GLU	-1	-0.890	-0.959	24.641	-10.724	-10.724	0.000	0.000	0.000	0.000
63	G	107	ASP	-1	-0.802	-0.858	23.149	-12.515	-12.515	0.000	0.000	0.000	0.000
64	G	108	ILE	0	-0.031	-0.013	24.985	0.633	0.633	0.000	0.000	0.000	0.000
65	G	109	ILE	0	-0.003	-0.002	28.068	0.558	0.558	0.000	0.000	0.000	0.000
66	G	110	SER	0	-0.057	-0.031	28.607	0.467	0.467	0.000	0.000	0.000	0.000
67	G	111	LEU	0	-0.023	-0.001	28.873	0.385	0.385	0.000	0.000	0.000	0.000
68	G	112	TRP	0	0.013	0.011	31.460	0.579	0.579	0.000	0.000	0.000	0.000
69	G	113	ASP	-1	-0.889	-0.945	33.998	-8.541	-8.541	0.000	0.000	0.000	0.000
70	G	114	GLN	0	-0.025	-0.003	31.290	0.353	0.353	0.000	0.000	0.000	0.000
71	G	115	SER	0	-0.077	-0.054	34.893	0.262	0.262	0.000	0.000	0.000	0.000
72	G	116	LEU	0	-0.039	-0.013	37.186	0.282	0.282	0.000	0.000	0.000	0.000
73	G	117	LYS	1	0.925	0.954	38.928	7.309	7.309	0.000	0.000	0.000	0.000
74	G	118	PRO	0	-0.039	-0.006	41.279	0.137	0.137	0.000	0.000	0.000	0.000
75	G	119	CYS	0	-0.080	-0.046	44.217	-0.050	-0.050	0.000	0.000	0.000	0.000
76	G	120	VAL	0	0.016	0.002	47.426	0.077	0.077	0.000	0.000	0.000	0.000
77	G	121	LYS	1	0.968	0.992	38.349	8.047	8.047	0.000	0.000	0.000	0.000
78	G	122	LEU	0	-0.007	0.004	45.011	0.079	0.079	0.000	0.000	0.000	0.000
79	G	123	THR	0	0.017	-0.006	41.846	-0.145	-0.145	0.000	0.000	0.000	0.000
80	G	124	GLY	0	0.022	0.011	44.677	0.029	0.029	0.000	0.000	0.000	0.000
81	G	198	GLY	0	0.035	0.019	46.663	0.131	0.131	0.000	0.000	0.000	0.000
82	G	199	SER	0	-0.025	0.005	46.131	0.159	0.159	0.000	0.000	0.000	0.000
83	G	200	THR	0	-0.007	-0.034	47.711	-0.010	-0.010	0.000	0.000	0.000	0.000
84	G	201	VAL	0	-0.004	0.018	44.229	0.080	0.080	0.000	0.000	0.000	0.000
85	G	202	THR	0	0.025	0.004	47.457	-0.029	-0.029	0.000	0.000	0.000	0.000
86	G	203	GLN	0	-0.031	-0.010	43.463	-0.110	-0.110	0.000	0.000	0.000	0.000
87	G	204	ALA	0	0.029	0.017	48.250	0.046	0.046	0.000	0.000	0.000	0.000
88	G	206	PRO	0	0.007	-0.007	45.284	0.075	0.075	0.000	0.000	0.000	0.000
89	G	207	LYS	1	0.820	0.900	44.884	6.696	6.696	0.000	0.000	0.000	0.000
90	G	208	VAL	0	-0.011	-0.005	39.925	0.057	0.057	0.000	0.000	0.000	0.000
91	G	209	SER	0	0.020	0.018	39.769	0.063	0.063	0.000	0.000	0.000	0.000
92	G	210	PHE	0	0.002	-0.009	34.549	-0.181	-0.181	0.000	0.000	0.000	0.000
93	G	211	ASP	-1	-0.898	-0.974	34.231	-9.025	-9.025	0.000	0.000	0.000	0.000
94	G	212	PRO	0	-0.026	-0.006	30.015	-0.099	-0.099	0.000	0.000	0.000	0.000
95	G	213	ILE	0	0.044	0.022	28.080	0.038	0.038	0.000	0.000	0.000	0.000
96	G	214	PRO	0	-0.045	-0.040	24.626	-0.134	-0.134	0.000	0.000	0.000	0.000
97	G	215	ILE	0	0.000	0.001	21.886	0.217	0.217	0.000	0.000	0.000	0.000
98	G	216	HIS	0	-0.041	-0.014	18.184	0.292	0.292	0.000	0.000	0.000	0.000
99	G	217	TYR	0	-0.037	-0.060	16.440	0.411	0.411	0.000	0.000	0.000	0.000
100	G	218	CYS	0	-0.028	-0.013	11.488	0.124	0.124	0.000	0.000	0.000	0.000
101	G	219	ALA	0	0.040	0.021	10.627	0.456	0.456	0.000	0.000	0.000	0.000
102	G	220	PRO	0	0.005	0.006	12.603	0.357	0.357	0.000	0.000	0.000	0.000
103	G	221	ALA	0	0.035	0.009	11.518	-1.547	-1.547	0.000	0.000	0.000	0.000
104	G	222	GLY	0	-0.001	0.002	9.625	0.674	0.674	0.000	0.000	0.000	0.000
105	G	223	TYR	0	-0.028	-0.013	7.381	-1.861	-1.861	0.000	0.000	0.000	0.000
106	G	224	ALA	0	0.000	0.008	5.241	0.419	0.419	0.000	0.000	0.000	0.000
107	G	225	ILE	0	-0.008	0.002	7.350	-0.422	-0.422	0.000	0.000	0.000	0.000
109	G	227	LYS	1	0.953	0.977	6.388	26.176	26.176	0.000	0.000	0.000	0.000
110	G	228	CYS	0	-0.066	-0.013	8.776	0.868	0.868	0.000	0.000	0.000	0.000
111	G	229	ASN	0	-0.017	-0.030	10.288	3.779	3.779	0.000	0.000	0.000	0.000
112	G	230	ASN	0	0.001	-0.013	12.438	2.339	2.339	0.000	0.000	0.000	0.000
113	G	231	GLU	-1	-0.791	-0.898	14.274	-17.541	-17.541	0.000	0.000	0.000	0.000
114	G	232	THR	0	-0.014	-0.004	17.451	1.116	1.116	0.000	0.000	0.000	0.000
115	G	233	PHE	0	-0.017	0.011	13.031	0.429	0.429	0.000	0.000	0.000	0.000
116	G	234	GLU	-1	-0.808	-0.914	16.649	-13.919	-13.919	0.000	0.000	0.000	0.000
117	G	235	GLY	0	0.010	-0.004	15.750	0.654	0.654	0.000	0.000	0.000	0.000
118	G	236	THR	0	-0.064	-0.032	15.143	-0.628	-0.628	0.000	0.000	0.000	0.000
119	G	237	GLY	0	0.053	0.047	13.577	0.610	0.610	0.000	0.000	0.000	0.000
120	G	238	PRO	0	-0.009	-0.011	10.465	-2.024	-2.024	0.000	0.000	0.000	0.000
121	G	240	ASN	0	0.052	0.004	8.582	-3.772	-3.772	0.000	0.000	0.000	0.000
122	G	241	ASN	0	0.009	0.017	9.942	-1.651	-1.651	0.000	0.000	0.000	0.000
124	G	243	SER	0	-0.034	-0.042	6.497	-1.005	-1.005	0.000	0.000	0.000	0.000
126	G	245	VAL	0	0.036	0.014	6.249	2.973	2.973	0.000	0.000	0.000	0.000
127	G	246	GLN	0	0.062	0.009	8.347	-1.199	-1.199	0.000	0.000	0.000	0.000
128	G	248	THR	0	0.000	0.006	13.521	-0.858	-0.858	0.000	0.000	0.000	0.000
129	G	249	HIS	0	-0.030	0.013	15.113	-0.307	-0.307	0.000	0.000	0.000	0.000
130	G	250	GLY	0	0.032	0.031	18.174	-0.077	-0.077	0.000	0.000	0.000	0.000
131	G	251	ILE	0	0.005	-0.014	18.651	0.369	0.369	0.000	0.000	0.000	0.000
132	G	252	LYS	1	0.891	0.964	22.878	10.315	10.315	0.000	0.000	0.000	0.000
133	G	253	PRO	0	0.009	0.017	26.344	-0.045	-0.045	0.000	0.000	0.000	0.000
134	G	254	VAL	0	-0.049	-0.031	27.311	0.518	0.518	0.000	0.000	0.000	0.000
135	G	255	VAL	0	0.008	0.014	29.471	-0.220	-0.220	0.000	0.000	0.000	0.000
136	G	256	SER	0	-0.055	-0.051	31.781	0.261	0.261	0.000	0.000	0.000	0.000
137	G	257	THR	0	0.043	0.015	32.374	-0.285	-0.285	0.000	0.000	0.000	0.000
138	G	258	GLN	0	-0.008	0.018	33.975	0.245	0.245	0.000	0.000	0.000	0.000
139	G	259	LEU	0	-0.038	-0.024	32.971	-0.169	-0.169	0.000	0.000	0.000	0.000
140	G	260	LEU	0	0.028	0.035	26.278	0.010	0.010	0.000	0.000	0.000	0.000
141	G	261	LEU	0	-0.003	-0.024	30.155	0.150	0.150	0.000	0.000	0.000	0.000
142	G	262	ASN	0	-0.043	-0.037	29.753	-0.074	-0.074	0.000	0.000	0.000	0.000
143	G	263	GLY	0	0.065	0.054	25.790	-0.151	-0.151	0.000	0.000	0.000	0.000
144	G	264	SER	0	-0.052	-0.039	22.090	0.183	0.183	0.000	0.000	0.000	0.000
145	G	265	LEU	0	-0.054	-0.017	24.080	0.205	0.205	0.000	0.000	0.000	0.000
146	G	266	ALA	0	0.000	0.008	22.089	-0.692	-0.692	0.000	0.000	0.000	0.000
147	G	267	LYS	1	0.881	0.906	18.719	16.564	16.564	0.000	0.000	0.000	0.000
148	G	268	GLU	-1	-0.900	-0.929	20.494	-13.926	-13.926	0.000	0.000	0.000	0.000
149	G	269	GLU	-1	-0.921	-0.976	23.515	-10.640	-10.640	0.000	0.000	0.000	0.000
150	G	270	ILE	0	-0.075	-0.035	24.605	-0.269	-0.269	0.000	0.000	0.000	0.000
151	G	271	VAL	0	0.017	0.024	20.455	-0.011	-0.011	0.000	0.000	0.000	0.000
152	G	272	ILE	0	-0.011	-0.009	23.852	0.338	0.338	0.000	0.000	0.000	0.000
153	G	273	ARG	1	0.866	0.920	18.515	15.116	15.116	0.000	0.000	0.000	0.000
154	G	274	SER	0	0.058	0.000	22.635	0.575	0.575	0.000	0.000	0.000	0.000
155	G	275	GLU	-1	-0.883	-0.919	20.898	-14.971	-14.971	0.000	0.000	0.000	0.000
156	G	276	ASN	0	-0.040	-0.045	22.675	0.033	0.033	0.000	0.000	0.000	0.000
157	G	277	LEU	0	0.029	0.038	25.325	0.298	0.298	0.000	0.000	0.000	0.000
158	G	278	THR	0	0.025	0.015	27.943	0.346	0.346	0.000	0.000	0.000	0.000
159	G	279	ASP	-1	-0.882	-0.950	28.461	-10.498	-10.498	0.000	0.000	0.000	0.000
160	G	280	ASN	0	-0.008	-0.007	30.176	-0.244	-0.244	0.000	0.000	0.000	0.000
161	G	281	ALA	0	0.012	0.014	31.497	0.135	0.135	0.000	0.000	0.000	0.000
162	G	282	LYS	1	0.789	0.898	24.985	12.113	12.113	0.000	0.000	0.000	0.000
163	G	283	THR	0	-0.026	-0.023	26.995	0.365	0.365	0.000	0.000	0.000	0.000
164	G	284	ILE	0	-0.002	0.006	26.620	-0.502	-0.502	0.000	0.000	0.000	0.000
165	G	285	ILE	0	-0.027	-0.018	23.452	0.302	0.302	0.000	0.000	0.000	0.000
166	G	286	VAL	0	-0.026	-0.009	25.616	-0.287	-0.287	0.000	0.000	0.000	0.000
167	G	287	HIS	0	0.000	-0.001	20.902	-0.212	-0.212	0.000	0.000	0.000	0.000
168	G	288	LEU	0	0.013	0.000	25.460	-0.014	-0.014	0.000	0.000	0.000	0.000
169	G	289	LYS	1	0.928	0.969	26.545	11.234	11.234	0.000	0.000	0.000	0.000
170	G	290	GLU	-1	-0.884	-0.918	27.858	-8.965	-8.965	0.000	0.000	0.000	0.000
171	G	291	SER	0	0.021	0.010	31.021	0.048	0.048	0.000	0.000	0.000	0.000
172	G	292	VAL	0	-0.029	-0.014	32.465	0.311	0.311	0.000	0.000	0.000	0.000
173	G	293	GLU	-1	-0.931	-0.961	35.724	-8.077	-8.077	0.000	0.000	0.000	0.000
174	G	294	ILE	0	-0.006	-0.006	36.862	0.196	0.196	0.000	0.000	0.000	0.000
175	G	295	VAL	0	-0.011	-0.004	39.461	-0.063	-0.063	0.000	0.000	0.000	0.000
176	G	296	CYS	0	0.014	0.019	41.537	0.037	0.037	0.000	0.000	0.000	0.000
177	G	297	THR	0	-0.006	-0.022	43.511	0.014	0.014	0.000	0.000	0.000	0.000
178	G	298	ARG	1	0.831	0.911	46.590	6.359	6.359	0.000	0.000	0.000	0.000
179	G	299	PRO	0	-0.002	0.000	49.173	-0.038	-0.038	0.000	0.000	0.000	0.000
180	G	300	GLY	0	0.041	0.036	51.994	-0.018	-0.018	0.000	0.000	0.000	0.000
181	G	301	ASN	0	-0.061	-0.041	54.762	0.065	0.065	0.000	0.000	0.000	0.000
182	G	302	GLY	0	0.074	0.036	54.565	-0.063	-0.063	0.000	0.000	0.000	0.000
183	G	303	GLY	0	-0.043	-0.033	55.186	0.137	0.137	0.000	0.000	0.000	0.000
184	G	304	SER	0	-0.058	-0.027	56.796	-0.095	-0.095	0.000	0.000	0.000	0.000
185	G	305	GLY	0	0.043	0.008	59.203	0.065	0.065	0.000	0.000	0.000	0.000
186	G	306	SER	0	0.000	0.002	62.362	0.061	0.061	0.000	0.000	0.000	0.000
187	G	307	GLY	0	0.048	0.037	62.648	0.072	0.072	0.000	0.000	0.000	0.000
188	G	308	GLY	0	0.009	0.016	60.020	-0.082	-0.082	0.000	0.000	0.000	0.000
189	G	325	ASP	-1	-0.782	-0.880	54.563	-5.923	-5.923	0.000	0.000	0.000	0.000
190	G	326	THR	0	0.027	0.007	54.547	-0.041	-0.041	0.000	0.000	0.000	0.000
191	G	327	ARG	1	0.880	0.936	51.107	5.769	5.769	0.000	0.000	0.000	0.000
192	G	328	GLN	0	-0.025	0.018	50.233	-0.055	-0.055	0.000	0.000	0.000	0.000
193	G	329	ALA	0	0.027	0.008	47.404	0.039	0.039	0.000	0.000	0.000	0.000
194	G	330	HIS	0	-0.002	-0.002	47.704	0.116	0.116	0.000	0.000	0.000	0.000
195	G	332	ASN	0	-0.011	0.005	44.121	0.196	0.196	0.000	0.000	0.000	0.000
196	G	333	ILE	0	0.083	0.042	39.314	-0.171	-0.171	0.000	0.000	0.000	0.000
197	G	334	SER	0	-0.028	-0.001	42.102	0.124	0.124	0.000	0.000	0.000	0.000
198	G	335	GLU	-1	-0.857	-0.954	42.139	-6.944	-6.944	0.000	0.000	0.000	0.000
199	G	336	GLU	-1	-0.936	-0.960	42.727	-7.250	-7.250	0.000	0.000	0.000	0.000
200	G	337	LYS	1	0.903	0.946	38.379	7.851	7.851	0.000	0.000	0.000	0.000
201	G	338	TRP	0	0.032	0.011	35.930	-0.262	-0.262	0.000	0.000	0.000	0.000
202	G	339	ASN	0	0.058	0.032	38.619	-0.252	-0.252	0.000	0.000	0.000	0.000
203	G	340	LYS	1	0.867	0.921	36.443	8.510	8.510	0.000	0.000	0.000	0.000
204	G	341	THR	0	-0.049	-0.042	34.104	-0.247	-0.247	0.000	0.000	0.000	0.000
205	G	342	LEU	0	0.037	0.024	34.761	-0.260	-0.260	0.000	0.000	0.000	0.000
206	G	343	GLN	0	-0.025	0.007	36.736	0.036	0.036	0.000	0.000	0.000	0.000
207	G	344	LYS	1	0.893	0.948	32.597	9.083	9.083	0.000	0.000	0.000	0.000
208	G	345	VAL	0	0.028	0.012	31.076	-0.227	-0.227	0.000	0.000	0.000	0.000
209	G	346	SER	0	0.012	-0.015	32.693	-0.114	-0.114	0.000	0.000	0.000	0.000
210	G	347	LYS	1	0.830	0.918	33.484	8.712	8.712	0.000	0.000	0.000	0.000
211	G	348	ILE	0	0.077	0.041	27.279	0.002	0.002	0.000	0.000	0.000	0.000
212	G	349	LEU	0	-0.028	-0.017	29.941	-0.254	-0.254	0.000	0.000	0.000	0.000
213	G	350	GLN	0	0.030	0.011	32.015	-0.038	-0.038	0.000	0.000	0.000	0.000
214	G	351	GLU	-1	-0.947	-0.961	29.361	-10.565	-10.565	0.000	0.000	0.000	0.000
215	G	352	HIS	1	0.803	0.902	24.402	12.148	12.148	0.000	0.000	0.000	0.000
216	G	353	PHE	0	-0.031	-0.007	29.742	-0.146	-0.146	0.000	0.000	0.000	0.000
217	G	354	PRO	0	0.052	0.030	32.216	0.299	0.299	0.000	0.000	0.000	0.000
218	G	355	ASN	0	-0.074	-0.058	35.111	-0.041	-0.041	0.000	0.000	0.000	0.000
219	G	357	LYS	1	0.802	0.926	37.206	8.205	8.205	0.000	0.000	0.000	0.000
220	G	358	ALA	0	-0.049	-0.024	38.687	-0.105	-0.105	0.000	0.000	0.000	0.000
221	G	359	ILE	0	-0.027	-0.016	35.409	-0.093	-0.093	0.000	0.000	0.000	0.000
222	G	360	LYS	1	0.856	0.938	38.697	7.469	7.469	0.000	0.000	0.000	0.000
223	G	361	PHE	0	0.007	-0.005	34.723	-0.152	-0.152	0.000	0.000	0.000	0.000
224	G	362	GLU	-1	-0.812	-0.892	40.156	-6.981	-6.981	0.000	0.000	0.000	0.000
225	G	363	PRO	0	0.009	-0.016	40.792	-0.210	-0.210	0.000	0.000	0.000	0.000
226	G	364	HIS	0	0.049	0.025	37.598	0.177	0.177	0.000	0.000	0.000	0.000
227	G	365	SER	0	0.035	0.019	40.894	0.167	0.167	0.000	0.000	0.000	0.000
228	G	366	GLY	0	-0.017	-0.001	42.213	0.209	0.209	0.000	0.000	0.000	0.000
229	G	367	GLY	0	0.003	-0.009	41.690	-0.217	-0.217	0.000	0.000	0.000	0.000
230	G	368	ASP	-1	-0.878	-0.932	41.078	-7.477	-7.477	0.000	0.000	0.000	0.000
231	G	369	LEU	0	-0.014	-0.008	42.050	-0.076	-0.076	0.000	0.000	0.000	0.000
232	G	370	GLU	-1	-0.735	-0.826	38.548	-7.652	-7.652	0.000	0.000	0.000	0.000
233	G	371	ILE	0	0.037	0.035	36.339	-0.213	-0.213	0.000	0.000	0.000	0.000
234	G	372	THR	0	-0.007	0.013	38.528	-0.026	-0.026	0.000	0.000	0.000	0.000
235	G	373	THR	0	-0.101	-0.065	41.455	0.104	0.104	0.000	0.000	0.000	0.000
236	G	374	HIS	0	0.063	0.044	36.064	-0.239	-0.239	0.000	0.000	0.000	0.000
237	G	375	SER	0	-0.050	-0.025	38.060	0.224	0.224	0.000	0.000	0.000	0.000
238	G	376	PHE	0	0.048	-0.007	36.510	-0.257	-0.257	0.000	0.000	0.000	0.000
239	G	377	ASN	0	-0.033	-0.015	36.581	0.252	0.252	0.000	0.000	0.000	0.000
240	G	378	CYS	0	-0.023	-0.013	37.267	-0.262	-0.262	0.000	0.000	0.000	0.000
241	G	379	ARG	1	0.905	0.941	39.100	7.433	7.433	0.000	0.000	0.000	0.000
242	G	380	GLY	0	0.063	0.047	39.804	0.171	0.171	0.000	0.000	0.000	0.000
243	G	381	GLU	-1	-0.810	-0.881	41.036	-6.857	-6.857	0.000	0.000	0.000	0.000
244	G	382	PHE	0	0.039	0.011	38.657	-0.171	-0.171	0.000	0.000	0.000	0.000
245	G	383	PHE	0	-0.011	-0.012	41.385	0.290	0.290	0.000	0.000	0.000	0.000
246	G	384	TYR	0	-0.035	-0.050	41.414	-0.159	-0.159	0.000	0.000	0.000	0.000
247	G	385	CYS	0	-0.031	-0.014	41.982	0.088	0.088	0.000	0.000	0.000	0.000
248	G	386	ASN	0	0.037	0.024	42.795	-0.254	-0.254	0.000	0.000	0.000	0.000
249	G	387	THR	0	0.038	-0.008	39.467	0.178	0.178	0.000	0.000	0.000	0.000
250	G	388	THR	0	0.011	-0.002	42.705	-0.062	-0.062	0.000	0.000	0.000	0.000
251	G	389	LYS	1	0.876	0.924	44.872	6.511	6.511	0.000	0.000	0.000	0.000
252	G	390	LEU	0	-0.040	-0.005	39.157	0.050	0.050	0.000	0.000	0.000	0.000
253	G	391	PHE	0	0.024	0.014	36.931	-0.190	-0.190	0.000	0.000	0.000	0.000
254	G	392	ASN	0	-0.014	-0.012	41.941	0.181	0.181	0.000	0.000	0.000	0.000
255	G	393	GLY	0	0.056	0.031	43.890	0.128	0.128	0.000	0.000	0.000	0.000
256	G	394	THR	0	0.005	0.000	42.266	-0.233	-0.233	0.000	0.000	0.000	0.000
257	G	395	TYR	0	0.030	0.026	40.100	0.137	0.137	0.000	0.000	0.000	0.000
258	G	396	ASN	0	-0.006	-0.009	40.643	-0.139	-0.139	0.000	0.000	0.000	0.000
259	G	397	SER	0	-0.008	-0.019	41.280	-0.134	-0.134	0.000	0.000	0.000	0.000
260	G	398	THR	0	-0.017	-0.008	42.749	-0.050	-0.050	0.000	0.000	0.000	0.000
261	G	399	ALA	0	0.038	0.022	45.441	0.000	0.000	0.000	0.000	0.000	0.000
262	G	400	ASN	0	-0.042	-0.026	47.758	0.114	0.114	0.000	0.000	0.000	0.000
263	G	401	SER	0	0.055	0.029	51.153	0.051	0.051	0.000	0.000	0.000	0.000
264	G	402	THR	0	-0.004	0.008	53.426	0.023	0.023	0.000	0.000	0.000	0.000
265	G	403	GLY	0	0.020	0.018	53.729	-0.012	-0.012	0.000	0.000	0.000	0.000
266	G	404	SER	0	-0.020	-0.020	54.499	0.050	0.050	0.000	0.000	0.000	0.000
267	G	405	VAL	0	-0.017	0.002	51.143	0.021	0.021	0.000	0.000	0.000	0.000
268	G	410	SER	0	-0.012	-0.005	52.027	-0.087	-0.087	0.000	0.000	0.000	0.000
269	G	411	ASN	0	0.053	0.012	45.824	0.131	0.131	0.000	0.000	0.000	0.000
270	G	412	THR	0	0.017	0.024	47.435	-0.095	-0.095	0.000	0.000	0.000	0.000
271	G	413	THR	0	-0.039	-0.031	46.080	-0.237	-0.237	0.000	0.000	0.000	0.000
272	G	414	ILE	0	0.046	0.027	42.998	0.164	0.164	0.000	0.000	0.000	0.000
273	G	415	THR	0	0.001	-0.006	45.656	-0.080	-0.080	0.000	0.000	0.000	0.000
274	G	416	LEU	0	-0.017	-0.001	42.117	0.122	0.122	0.000	0.000	0.000	0.000
275	G	417	PRO	0	-0.014	-0.002	46.551	0.017	0.017	0.000	0.000	0.000	0.000
276	G	419	ARG	1	0.864	0.908	46.806	6.332	6.332	0.000	0.000	0.000	0.000
277	G	420	ILE	0	0.019	0.029	45.740	-0.146	-0.146	0.000	0.000	0.000	0.000
278	G	421	LYS	1	0.832	0.925	45.678	7.066	7.066	0.000	0.000	0.000	0.000
279	G	422	GLN	0	0.024	0.013	45.852	-0.031	-0.031	0.000	0.000	0.000	0.000
280	G	423	ILE	0	-0.024	-0.004	46.771	-0.048	-0.048	0.000	0.000	0.000	0.000
281	G	424	VAL	0	-0.020	-0.007	41.052	0.056	0.056	0.000	0.000	0.000	0.000
282	G	425	ASN	0	-0.004	-0.009	40.901	0.204	0.204	0.000	0.000	0.000	0.000
283	G	426	MET	0	-0.047	-0.022	37.773	-0.055	-0.055	0.000	0.000	0.000	0.000
284	G	427	TRP	0	0.054	0.014	29.625	-0.036	-0.036	0.000	0.000	0.000	0.000
285	G	428	GLN	0	-0.015	-0.010	32.528	-0.155	-0.155	0.000	0.000	0.000	0.000
286	G	429	GLY	0	0.033	0.012	32.962	-0.250	-0.250	0.000	0.000	0.000	0.000
287	G	430	VAL	0	-0.020	-0.006	35.583	0.206	0.206	0.000	0.000	0.000	0.000
288	G	431	GLY	0	0.025	-0.003	39.120	0.093	0.093	0.000	0.000	0.000	0.000
289	G	432	ARG	1	0.859	0.939	41.769	6.903	6.903	0.000	0.000	0.000	0.000
290	G	433	ALA	0	0.041	0.024	42.163	0.036	0.036	0.000	0.000	0.000	0.000
291	G	434	MET	0	-0.024	-0.009	44.226	0.092	0.092	0.000	0.000	0.000	0.000
292	G	435	TYR	0	0.037	0.011	40.128	0.047	0.047	0.000	0.000	0.000	0.000
293	G	436	ALA	0	0.064	0.014	46.656	0.156	0.156	0.000	0.000	0.000	0.000
294	G	437	PRO	0	-0.014	-0.011	48.288	-0.111	-0.111	0.000	0.000	0.000	0.000
295	G	438	PRO	0	-0.021	-0.004	48.390	-0.055	-0.055	0.000	0.000	0.000	0.000
296	G	439	ILE	0	0.011	0.012	46.226	0.155	0.155	0.000	0.000	0.000	0.000
297	G	440	LYS	0	0.032	0.013	49.969	0.003	0.003	0.000	0.000	0.000	0.000
298	G	441	GLY	0	0.003	0.005	51.003	-0.088	-0.088	0.000	0.000	0.000	0.000
299	G	442	ASN	0	0.000	0.002	48.912	0.020	0.020	0.000	0.000	0.000	0.000
300	G	443	ILE	0	-0.009	0.006	44.496	-0.124	-0.124	0.000	0.000	0.000	0.000
301	G	444	THR	0	-0.021	-0.037	43.492	0.012	0.012	0.000	0.000	0.000	0.000
302	G	446	LYS	1	0.934	0.978	39.428	7.593	7.593	0.000	0.000	0.000	0.000
303	G	447	SER	0	-0.003	0.008	34.750	-0.193	-0.193	0.000	0.000	0.000	0.000
304	G	448	ILE	0	0.010	0.012	30.215	0.223	0.223	0.000	0.000	0.000	0.000
305	G	449	ILE	0	0.023	0.005	32.171	-0.267	-0.267	0.000	0.000	0.000	0.000
306	G	450	THR	0	-0.028	-0.022	27.433	-0.047	-0.047	0.000	0.000	0.000	0.000
307	G	451	GLY	0	0.072	0.021	27.610	-0.447	-0.447	0.000	0.000	0.000	0.000
308	G	452	LEU	0	-0.064	-0.023	28.608	0.453	0.453	0.000	0.000	0.000	0.000
309	G	453	LEU	0	0.013	0.019	27.740	-0.417	-0.417	0.000	0.000	0.000	0.000
310	G	454	LEU	0	-0.002	-0.003	30.427	0.436	0.436	0.000	0.000	0.000	0.000
311	G	455	THR	0	-0.019	-0.016	31.351	-0.285	-0.285	0.000	0.000	0.000	0.000
312	G	456	ARG	1	0.814	0.912	32.074	9.718	9.718	0.000	0.000	0.000	0.000
313	G	457	ASP	-1	-0.791	-0.871	35.246	-7.943	-7.943	0.000	0.000	0.000	0.000
314	G	458	GLY	0	-0.011	-0.022	37.584	-0.222	-0.222	0.000	0.000	0.000	0.000
315	G	459	GLY	0	-0.030	-0.006	39.233	0.199	0.199	0.000	0.000	0.000	0.000
316	G	460	ASN	0	-0.057	-0.034	41.493	-0.252	-0.252	0.000	0.000	0.000	0.000
317	G	461	ASP	-1	-0.784	-0.881	41.782	-7.533	-7.533	0.000	0.000	0.000	0.000
318	G	462	ASP	-1	-0.863	-0.917	43.832	-6.744	-6.744	0.000	0.000	0.000	0.000
319	G	463	ASN	0	-0.103	-0.079	46.075	0.100	0.100	0.000	0.000	0.000	0.000
320	G	464	ASP	-1	-0.855	-0.900	42.266	-7.585	-7.585	0.000	0.000	0.000	0.000
321	G	465	THR	0	-0.068	-0.042	41.478	-0.067	-0.067	0.000	0.000	0.000	0.000
322	G	466	GLU	-1	-0.802	-0.881	36.082	-8.817	-8.817	0.000	0.000	0.000	0.000
323	G	467	THR	0	-0.011	-0.017	38.619	0.061	0.061	0.000	0.000	0.000	0.000
324	G	468	PHE	0	-0.020	-0.013	32.323	-0.245	-0.245	0.000	0.000	0.000	0.000
325	G	469	ARG	1	0.772	0.858	36.493	7.924	7.924	0.000	0.000	0.000	0.000
326	G	470	PRO	0	-0.016	-0.007	35.413	-0.321	-0.321	0.000	0.000	0.000	0.000
327	G	471	GLY	0	0.029	0.013	33.809	0.173	0.173	0.000	0.000	0.000	0.000
328	G	472	GLY	0	0.024	-0.008	31.300	-0.046	-0.046	0.000	0.000	0.000	0.000
329	G	473	GLY	0	-0.008	-0.021	31.910	0.331	0.331	0.000	0.000	0.000	0.000
330	G	474	ASP	-1	-0.837	-0.894	28.093	-11.459	-11.459	0.000	0.000	0.000	0.000
331	G	475	MET	0	-0.017	0.004	28.699	-0.280	-0.280	0.000	0.000	0.000	0.000
332	G	476	ARG	1	0.883	0.929	24.122	11.615	11.615	0.000	0.000	0.000	0.000
333	G	477	ASP	-1	-0.825	-0.901	23.735	-13.041	-13.041	0.000	0.000	0.000	0.000
334	G	478	ASN	0	-0.033	-0.030	24.546	-0.336	-0.336	0.000	0.000	0.000	0.000
335	G	479	TRP	0	0.015	0.019	21.973	-0.311	-0.311	0.000	0.000	0.000	0.000
336	G	480	ARG	1	0.847	0.909	19.623	13.806	13.806	0.000	0.000	0.000	0.000
337	G	481	SER	0	-0.059	-0.041	19.747	-0.580	-0.580	0.000	0.000	0.000	0.000
338	G	482	GLU	-1	-0.778	-0.872	20.318	-14.389	-14.389	0.000	0.000	0.000	0.000
339	G	483	LEU	0	-0.030	-0.030	16.216	-0.961	-0.961	0.000	0.000	0.000	0.000
340	G	484	TYR	0	0.023	0.004	15.339	-1.406	-1.406	0.000	0.000	0.000	0.000
341	G	485	LYS	1	0.804	0.921	13.070	18.008	18.008	0.000	0.000	0.000	0.000
342	G	486	TYR	0	-0.007	-0.034	10.896	-2.070	-2.070	0.000	0.000	0.000	0.000
343	G	487	LYS	1	0.870	0.927	7.277	39.633	39.633	0.000	0.000	0.000	0.000
344	G	488	VAL	0	0.036	0.030	7.862	-3.316	-3.316	0.000	0.000	0.000	0.000
346	G	490	GLU	-1	-0.813	-0.903	5.829	-24.460	-24.460	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:44:VAL)