FMO DATABASE

FMODB ID: MZ46Z

Calculation Name: 5TE4-G-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | sulfate ion | (4s)-2-methyl-2,4-pentanediol | (r,r)-2,3-butanediol

Ligand 3-letter code: NAG | SO4 | MPD | BU3

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5TE4

Chain ID: G

ChEMBL ID:

UniProt ID: C6ZIH2

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	351
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5720697.597188
FMO2-HF: Nuclear repulsion	5577401.661275
FMO2-HF: Total energy	-143295.935913
FMO2-MP2: Total energy	-143703.433342

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:45:TRP)

Summations of interaction energy for fragment #1(G:45:TRP)

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.
-189.172	-176.619	12.655	-11.135	-14.075	-0.099

Interaction energy analysis for fragmet #1(G:45:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.798 / q_NPA : 0.896

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	47	ASP	-1	-0.809	-0.896	3.838	-39.183	-37.346	-0.022	-0.804	-1.011	-0.001
41	G	86	LEU	0	-0.015	-0.008	3.560	-1.324	-0.733	0.024	-0.109	-0.506	0.001
44	G	89	VAL	0	0.006	0.013	3.233	-1.205	-0.822	0.015	-0.061	-0.337	0.000
46	G	91	GLU	-1	-0.808	-0.902	2.354	-67.213	-63.916	0.938	-2.048	-2.188	-0.031
107	G	226	LEU	0	0.017	0.024	3.095	0.664	1.496	0.088	-0.198	-0.721	0.001
349	G	489	ILE	0	-0.040	-0.003	2.179	-3.953	-3.598	3.758	-1.101	-3.013	-0.004
350	G	490	LYS	1	0.897	0.943	4.153	44.053	44.478	0.000	-0.154	-0.272	0.000
351	G	491	LEU	-1	-0.916	-0.956	2.128	-101.302	-96.469	7.854	-6.660	-6.027	-0.065
4	G	48	ALA	0	-0.023	-0.020	6.161	2.334	2.334	0.000	0.000	0.000	0.000
5	G	49	ASP	-1	-0.887	-0.937	8.826	-23.906	-23.906	0.000	0.000	0.000	0.000
6	G	50	THR	0	-0.031	-0.026	10.376	0.906	0.906	0.000	0.000	0.000	0.000
7	G	51	THR	0	-0.020	-0.011	12.531	0.943	0.943	0.000	0.000	0.000	0.000
8	G	52	LEU	0	-0.019	-0.005	11.845	-0.355	-0.355	0.000	0.000	0.000	0.000
9	G	53	PHE	0	-0.004	0.002	15.058	1.075	1.075	0.000	0.000	0.000	0.000
10	G	54	CYS	0	-0.090	-0.016	17.743	-0.925	-0.925	0.000	0.000	0.000	0.000
11	G	55	ALA	0	0.059	0.028	20.002	0.166	0.166	0.000	0.000	0.000	0.000
12	G	56	SER	0	-0.001	-0.021	21.558	0.089	0.089	0.000	0.000	0.000	0.000
13	G	57	ASP	-1	-0.794	-0.867	24.747	-11.448	-11.448	0.000	0.000	0.000	0.000
14	G	58	ALA	0	-0.018	0.004	27.670	0.508	0.508	0.000	0.000	0.000	0.000
15	G	59	LYS	1	0.847	0.913	30.091	9.628	9.628	0.000	0.000	0.000	0.000
16	G	60	ALA	0	0.079	0.030	33.475	0.137	0.137	0.000	0.000	0.000	0.000
17	G	61	TYR	0	-0.009	0.000	34.846	0.085	0.085	0.000	0.000	0.000	0.000
18	G	62	SER	0	-0.021	-0.006	35.758	0.311	0.311	0.000	0.000	0.000	0.000
19	G	63	THR	0	0.013	-0.005	37.537	-0.035	-0.035	0.000	0.000	0.000	0.000
20	G	64	GLU	-1	-0.781	-0.845	34.137	-8.972	-8.972	0.000	0.000	0.000	0.000
21	G	65	LYS	1	0.964	0.983	35.418	7.792	7.792	0.000	0.000	0.000	0.000
22	G	66	HIS	1	0.873	0.929	30.027	9.261	9.261	0.000	0.000	0.000	0.000
23	G	67	ASN	0	0.010	-0.015	30.475	-0.387	-0.387	0.000	0.000	0.000	0.000
24	G	68	VAL	0	-0.015	0.014	31.834	-0.121	-0.121	0.000	0.000	0.000	0.000
25	G	69	TRP	0	0.056	0.035	24.290	-0.064	-0.064	0.000	0.000	0.000	0.000
26	G	70	ALA	0	0.027	-0.006	27.282	-0.239	-0.239	0.000	0.000	0.000	0.000
27	G	71	THR	0	-0.086	-0.053	27.579	-0.214	-0.214	0.000	0.000	0.000	0.000
28	G	72	HIS	0	-0.088	-0.051	29.467	0.222	0.222	0.000	0.000	0.000	0.000
29	G	73	ALA	0	-0.002	0.011	25.532	-0.181	-0.181	0.000	0.000	0.000	0.000
30	G	75	VAL	0	0.011	0.014	20.710	0.385	0.385	0.000	0.000	0.000	0.000
31	G	76	PRO	0	-0.011	-0.028	23.850	-0.009	-0.009	0.000	0.000	0.000	0.000
32	G	77	THR	0	-0.039	-0.035	22.153	-0.416	-0.416	0.000	0.000	0.000	0.000
33	G	78	ASP	-1	-0.870	-0.940	17.595	-15.444	-15.444	0.000	0.000	0.000	0.000
34	G	79	PRO	0	-0.059	-0.021	20.971	0.220	0.220	0.000	0.000	0.000	0.000
35	G	80	ASP	-1	-0.952	-0.982	21.162	-13.136	-13.136	0.000	0.000	0.000	0.000
36	G	81	PRO	0	-0.020	0.009	18.106	-0.663	-0.663	0.000	0.000	0.000	0.000
37	G	82	GLN	0	-0.001	-0.006	14.763	-0.796	-0.796	0.000	0.000	0.000	0.000
38	G	83	GLU	-1	-0.748	-0.854	13.648	-18.183	-18.183	0.000	0.000	0.000	0.000
39	G	84	ILE	0	0.008	0.008	9.806	0.889	0.889	0.000	0.000	0.000	0.000
40	G	85	PRO	0	-0.004	-0.016	10.330	-1.694	-1.694	0.000	0.000	0.000	0.000
42	G	87	GLU	-1	-0.934	-0.966	7.306	-17.006	-17.006	0.000	0.000	0.000	0.000
43	G	88	ASN	0	-0.087	-0.054	7.711	-0.479	-0.479	0.000	0.000	0.000	0.000
45	G	90	THR	0	-0.069	-0.050	6.622	1.833	1.833	0.000	0.000	0.000	0.000
47	G	92	ASN	0	-0.029	-0.019	6.610	1.178	1.178	0.000	0.000	0.000	0.000
48	G	93	PHE	0	0.055	0.035	7.699	-2.172	-2.172	0.000	0.000	0.000	0.000
49	G	94	ASN	0	0.018	-0.020	11.010	2.268	2.268	0.000	0.000	0.000	0.000
50	G	95	MET	0	-0.001	0.036	14.190	-0.193	-0.193	0.000	0.000	0.000	0.000
51	G	96	TRP	0	0.013	0.006	16.529	0.529	0.529	0.000	0.000	0.000	0.000
52	G	97	LYS	1	0.868	0.928	15.712	15.740	15.740	0.000	0.000	0.000	0.000
53	G	98	ASN	0	0.086	0.055	13.190	-1.176	-1.176	0.000	0.000	0.000	0.000
54	G	99	ASN	0	0.029	0.020	14.160	1.199	1.199	0.000	0.000	0.000	0.000
55	G	100	MET	0	0.018	0.022	12.902	0.527	0.527	0.000	0.000	0.000	0.000
56	G	101	VAL	0	-0.032	-0.017	16.073	0.907	0.907	0.000	0.000	0.000	0.000
57	G	102	GLU	-1	-0.896	-0.961	18.865	-13.161	-13.161	0.000	0.000	0.000	0.000
58	G	103	GLN	0	0.004	0.001	17.814	0.227	0.227	0.000	0.000	0.000	0.000
59	G	104	MET	0	-0.003	0.007	20.035	0.543	0.543	0.000	0.000	0.000	0.000
60	G	105	HIS	0	0.008	-0.002	21.801	0.607	0.607	0.000	0.000	0.000	0.000
61	G	106	GLU	-1	-0.925	-0.968	23.728	-12.043	-12.043	0.000	0.000	0.000	0.000
62	G	107	ASP	-1	-0.783	-0.841	21.826	-13.047	-13.047	0.000	0.000	0.000	0.000
63	G	108	ILE	0	-0.034	-0.014	25.124	0.656	0.656	0.000	0.000	0.000	0.000
64	G	109	ILE	0	-0.019	-0.005	27.533	0.588	0.588	0.000	0.000	0.000	0.000
65	G	110	SER	0	-0.037	-0.020	27.692	0.430	0.430	0.000	0.000	0.000	0.000
66	G	111	LEU	0	0.003	0.017	28.499	0.445	0.445	0.000	0.000	0.000	0.000
67	G	112	TRP	0	0.034	0.003	30.802	0.591	0.591	0.000	0.000	0.000	0.000
68	G	113	ASP	-1	-0.793	-0.868	32.997	-8.918	-8.918	0.000	0.000	0.000	0.000
69	G	114	GLU	-1	-0.945	-0.988	32.660	-9.112	-9.112	0.000	0.000	0.000	0.000
70	G	115	SER	0	-0.069	-0.050	33.962	0.296	0.296	0.000	0.000	0.000	0.000
71	G	116	LEU	0	-0.058	-0.024	36.609	0.306	0.306	0.000	0.000	0.000	0.000
72	G	117	LYS	1	0.923	0.993	38.168	8.051	8.051	0.000	0.000	0.000	0.000
73	G	118	PRO	0	-0.023	0.001	40.769	0.176	0.176	0.000	0.000	0.000	0.000
74	G	119	CYS	0	-0.058	-0.030	43.776	-0.061	-0.061	0.000	0.000	0.000	0.000
75	G	120	VAL	0	-0.030	-0.032	46.802	0.098	0.098	0.000	0.000	0.000	0.000
76	G	121	MET	0	0.045	0.036	39.355	-0.124	-0.124	0.000	0.000	0.000	0.000
77	G	122	LEU	0	-0.031	-0.004	44.036	0.077	0.077	0.000	0.000	0.000	0.000
78	G	123	THR	0	0.016	-0.012	38.911	-0.240	-0.240	0.000	0.000	0.000	0.000
79	G	124	GLY	0	0.039	0.033	41.902	0.030	0.030	0.000	0.000	0.000	0.000
80	G	198	GLY	0	0.006	0.002	42.939	0.131	0.131	0.000	0.000	0.000	0.000
81	G	199	SER	0	-0.019	-0.001	43.699	0.210	0.210	0.000	0.000	0.000	0.000
82	G	200	THR	0	-0.006	-0.018	45.397	0.001	0.001	0.000	0.000	0.000	0.000
83	G	201	ILE	0	0.027	0.022	41.072	0.112	0.112	0.000	0.000	0.000	0.000
84	G	202	LYS	1	0.942	0.970	45.209	6.300	6.300	0.000	0.000	0.000	0.000
85	G	203	GLN	0	0.002	-0.001	41.008	-0.141	-0.141	0.000	0.000	0.000	0.000
86	G	204	ALA	0	0.022	0.014	46.013	0.096	0.096	0.000	0.000	0.000	0.000
87	G	206	PRO	0	0.005	0.007	43.643	0.125	0.125	0.000	0.000	0.000	0.000
88	G	207	LYS	1	0.802	0.883	44.402	6.567	6.567	0.000	0.000	0.000	0.000
89	G	208	VAL	0	-0.021	-0.015	40.106	0.029	0.029	0.000	0.000	0.000	0.000
90	G	209	THR	0	0.017	0.011	39.856	0.032	0.032	0.000	0.000	0.000	0.000
91	G	210	PHE	0	0.014	-0.011	33.717	-0.151	-0.151	0.000	0.000	0.000	0.000
92	G	211	GLU	-1	-0.939	-0.981	34.716	-8.378	-8.378	0.000	0.000	0.000	0.000
93	G	212	PRO	0	-0.029	-0.012	30.307	-0.126	-0.126	0.000	0.000	0.000	0.000
94	G	213	ILE	0	0.032	0.020	28.381	0.158	0.158	0.000	0.000	0.000	0.000
95	G	214	PRO	0	-0.033	-0.023	25.344	-0.127	-0.127	0.000	0.000	0.000	0.000
96	G	215	ILE	0	-0.003	-0.014	22.139	0.186	0.186	0.000	0.000	0.000	0.000
97	G	216	HIS	0	-0.027	-0.010	19.117	-0.595	-0.595	0.000	0.000	0.000	0.000
98	G	217	TYR	0	-0.034	-0.046	16.145	0.300	0.300	0.000	0.000	0.000	0.000
99	G	218	CYS	0	-0.016	-0.025	12.265	-0.376	-0.376	0.000	0.000	0.000	0.000
100	G	219	ALA	0	0.046	0.024	9.715	0.110	0.110	0.000	0.000	0.000	0.000
101	G	220	PRO	0	-0.004	0.016	11.290	0.705	0.705	0.000	0.000	0.000	0.000
102	G	221	ALA	0	0.037	-0.001	10.845	-1.831	-1.831	0.000	0.000	0.000	0.000
103	G	222	GLY	0	-0.003	-0.002	8.272	0.457	0.457	0.000	0.000	0.000	0.000
104	G	223	PHE	0	-0.026	-0.018	6.323	-5.095	-5.095	0.000	0.000	0.000	0.000
105	G	224	ALA	0	-0.007	0.007	5.617	2.395	2.395	0.000	0.000	0.000	0.000
106	G	225	ILE	0	-0.008	-0.002	7.283	-0.964	-0.964	0.000	0.000	0.000	0.000
108	G	227	LYS	1	0.830	0.894	7.632	19.555	19.555	0.000	0.000	0.000	0.000
109	G	228	CYS	0	-0.009	0.020	10.101	1.832	1.832	0.000	0.000	0.000	0.000
110	G	229	ARG	1	0.784	0.855	11.672	17.177	17.177	0.000	0.000	0.000	0.000
111	G	230	ASP	-1	-0.759	-0.870	14.186	-16.692	-16.692	0.000	0.000	0.000	0.000
112	G	231	GLU	-1	-0.955	-0.990	15.938	-11.985	-11.985	0.000	0.000	0.000	0.000
113	G	232	ASP	-1	-0.919	-0.965	19.300	-11.959	-11.959	0.000	0.000	0.000	0.000
114	G	233	PHE	0	0.009	0.018	13.795	0.034	0.034	0.000	0.000	0.000	0.000
115	G	234	ASN	0	0.042	-0.006	18.161	-0.328	-0.328	0.000	0.000	0.000	0.000
116	G	235	GLY	0	0.032	0.006	16.662	0.402	0.402	0.000	0.000	0.000	0.000
117	G	236	THR	0	-0.079	-0.032	15.198	-0.521	-0.521	0.000	0.000	0.000	0.000
118	G	237	GLY	0	0.023	0.022	13.945	0.889	0.889	0.000	0.000	0.000	0.000
119	G	238	PRO	0	-0.024	-0.021	10.747	-1.233	-1.233	0.000	0.000	0.000	0.000
120	G	240	LYS	1	0.920	0.974	9.942	13.962	13.962	0.000	0.000	0.000	0.000
121	G	241	ASN	0	-0.017	-0.021	10.763	0.058	0.058	0.000	0.000	0.000	0.000
122	G	242	VAL	0	0.019	0.017	6.162	0.227	0.227	0.000	0.000	0.000	0.000
123	G	243	SER	0	-0.017	-0.007	9.414	0.348	0.348	0.000	0.000	0.000	0.000
124	G	244	THR	0	-0.013	0.001	6.811	-1.525	-1.525	0.000	0.000	0.000	0.000
125	G	245	VAL	0	-0.002	-0.008	9.196	2.132	2.132	0.000	0.000	0.000	0.000
126	G	246	GLN	0	0.031	0.023	10.403	-2.046	-2.046	0.000	0.000	0.000	0.000
127	G	248	THR	0	-0.009	-0.007	14.569	-0.407	-0.407	0.000	0.000	0.000	0.000
128	G	249	HIS	0	-0.051	0.009	16.210	-0.249	-0.249	0.000	0.000	0.000	0.000
129	G	250	GLY	0	0.033	0.022	19.534	-0.124	-0.124	0.000	0.000	0.000	0.000
130	G	251	ILE	0	-0.004	-0.008	19.279	0.493	0.493	0.000	0.000	0.000	0.000
131	G	252	LYS	1	0.915	0.968	23.540	9.803	9.803	0.000	0.000	0.000	0.000
132	G	253	PRO	0	0.006	0.012	26.128	-0.008	-0.008	0.000	0.000	0.000	0.000
133	G	254	VAL	0	-0.053	-0.032	27.341	0.446	0.446	0.000	0.000	0.000	0.000
134	G	255	VAL	0	0.003	0.014	29.527	-0.166	-0.166	0.000	0.000	0.000	0.000
135	G	256	SER	0	-0.074	-0.061	31.660	0.245	0.245	0.000	0.000	0.000	0.000
136	G	257	THR	0	-0.017	0.007	32.404	-0.339	-0.339	0.000	0.000	0.000	0.000
137	G	258	GLN	0	-0.029	0.026	34.202	0.267	0.267	0.000	0.000	0.000	0.000
138	G	259	LEU	0	-0.015	-0.011	33.848	-0.116	-0.116	0.000	0.000	0.000	0.000
139	G	260	LEU	0	0.021	0.028	27.099	0.050	0.050	0.000	0.000	0.000	0.000
140	G	261	LEU	0	-0.001	-0.019	31.027	0.176	0.176	0.000	0.000	0.000	0.000
141	G	262	ASN	0	-0.064	-0.044	30.555	-0.088	-0.088	0.000	0.000	0.000	0.000
142	G	263	GLY	0	0.065	0.054	26.661	-0.199	-0.199	0.000	0.000	0.000	0.000
143	G	264	SER	0	-0.104	-0.089	23.059	0.164	0.164	0.000	0.000	0.000	0.000
144	G	265	LEU	0	-0.018	-0.011	25.438	0.157	0.157	0.000	0.000	0.000	0.000
145	G	266	ALA	0	-0.045	-0.019	23.776	-0.489	-0.489	0.000	0.000	0.000	0.000
146	G	267	LYS	1	0.913	0.948	20.793	13.064	13.064	0.000	0.000	0.000	0.000
147	G	268	GLY	0	0.097	0.064	24.784	0.337	0.337	0.000	0.000	0.000	0.000
148	G	269	ASP	-1	-0.911	-0.950	26.529	-9.347	-9.347	0.000	0.000	0.000	0.000
149	G	270	ILE	0	-0.046	-0.024	26.909	-0.301	-0.301	0.000	0.000	0.000	0.000
150	G	271	VAL	0	-0.001	0.002	22.034	-0.097	-0.097	0.000	0.000	0.000	0.000
151	G	272	ILE	0	-0.010	-0.006	25.505	0.089	0.089	0.000	0.000	0.000	0.000
152	G	273	ARG	1	0.863	0.926	20.249	12.959	12.959	0.000	0.000	0.000	0.000
153	G	274	SER	0	0.004	-0.019	23.440	0.377	0.377	0.000	0.000	0.000	0.000
154	G	275	GLU	-1	-0.877	-0.910	20.985	-13.891	-13.891	0.000	0.000	0.000	0.000
155	G	276	ASN	0	-0.024	-0.040	22.966	0.223	0.223	0.000	0.000	0.000	0.000
156	G	277	LEU	0	0.065	0.046	25.751	0.267	0.267	0.000	0.000	0.000	0.000
157	G	278	THR	0	0.036	0.027	28.209	0.454	0.454	0.000	0.000	0.000	0.000
158	G	279	ASN	0	-0.025	-0.013	29.063	0.600	0.600	0.000	0.000	0.000	0.000
159	G	280	ASN	0	0.013	0.006	30.977	-0.142	-0.142	0.000	0.000	0.000	0.000
160	G	281	ALA	0	0.033	0.024	31.935	0.056	0.056	0.000	0.000	0.000	0.000
161	G	282	LYS	1	0.761	0.877	24.581	11.706	11.706	0.000	0.000	0.000	0.000
162	G	283	VAL	0	0.029	0.021	26.868	0.194	0.194	0.000	0.000	0.000	0.000
163	G	284	ILE	0	-0.033	-0.021	27.381	-0.415	-0.415	0.000	0.000	0.000	0.000
164	G	285	ILE	0	-0.019	-0.005	23.517	0.284	0.284	0.000	0.000	0.000	0.000
165	G	286	VAL	0	-0.017	-0.006	26.392	-0.191	-0.191	0.000	0.000	0.000	0.000
166	G	287	GLN	0	0.018	0.013	22.817	-0.292	-0.292	0.000	0.000	0.000	0.000
167	G	288	LEU	0	-0.005	-0.005	26.922	0.028	0.028	0.000	0.000	0.000	0.000
168	G	289	ASN	0	0.048	0.033	27.871	-0.208	-0.208	0.000	0.000	0.000	0.000
169	G	290	GLU	-1	-0.892	-0.952	29.266	-8.245	-8.245	0.000	0.000	0.000	0.000
170	G	291	PRO	0	-0.036	-0.011	32.218	-0.019	-0.019	0.000	0.000	0.000	0.000
171	G	292	VAL	0	0.001	-0.016	33.625	0.277	0.277	0.000	0.000	0.000	0.000
172	G	293	GLN	0	-0.003	0.002	36.936	-0.154	-0.154	0.000	0.000	0.000	0.000
173	G	294	ILE	0	-0.014	-0.005	38.012	0.177	0.177	0.000	0.000	0.000	0.000
174	G	295	VAL	0	0.016	-0.004	40.588	-0.097	-0.097	0.000	0.000	0.000	0.000
175	G	296	CYS	0	-0.046	-0.009	42.121	0.013	0.013	0.000	0.000	0.000	0.000
176	G	297	ILE	0	0.021	-0.008	44.126	-0.016	-0.016	0.000	0.000	0.000	0.000
177	G	298	ARG	1	0.832	0.899	47.232	6.267	6.267	0.000	0.000	0.000	0.000
178	G	299	PRO	0	-0.080	0.019	49.394	0.126	0.126	0.000	0.000	0.000	0.000
179	G	300	ASN	0	0.010	-0.006	51.593	0.191	0.191	0.000	0.000	0.000	0.000
180	G	301	ASN	0	-0.001	0.006	52.453	0.023	0.023	0.000	0.000	0.000	0.000
181	G	302	GLY	0	0.001	0.005	54.382	0.095	0.095	0.000	0.000	0.000	0.000
182	G	303	GLY	0	-0.026	-0.022	56.358	0.102	0.102	0.000	0.000	0.000	0.000
183	G	304	SER	0	-0.006	0.000	56.499	0.077	0.077	0.000	0.000	0.000	0.000
184	G	305	GLY	0	-0.022	-0.010	58.272	0.038	0.038	0.000	0.000	0.000	0.000
185	G	306	SER	0	-0.022	-0.001	55.807	0.014	0.014	0.000	0.000	0.000	0.000
186	G	307	GLY	0	0.034	0.011	57.461	-0.023	-0.023	0.000	0.000	0.000	0.000
187	G	308	GLY	0	0.009	0.005	56.999	-0.070	-0.070	0.000	0.000	0.000	0.000
188	G	325	ASP	-1	-0.769	-0.857	54.915	-5.771	-5.771	0.000	0.000	0.000	0.000
189	G	326	ILE	0	0.027	0.012	53.728	-0.088	-0.088	0.000	0.000	0.000	0.000
190	G	327	ARG	1	0.856	0.914	50.745	5.696	5.696	0.000	0.000	0.000	0.000
191	G	328	GLN	0	-0.020	0.006	50.329	-0.055	-0.055	0.000	0.000	0.000	0.000
192	G	329	ALA	0	-0.003	-0.004	47.781	0.028	0.028	0.000	0.000	0.000	0.000
193	G	330	HIS	0	0.007	0.004	48.259	0.020	0.020	0.000	0.000	0.000	0.000
194	G	332	ASN	0	0.032	0.031	45.659	0.132	0.132	0.000	0.000	0.000	0.000
195	G	333	VAL	0	0.002	-0.007	40.971	-0.183	-0.183	0.000	0.000	0.000	0.000
196	G	334	THR	0	0.010	0.023	43.588	0.051	0.051	0.000	0.000	0.000	0.000
197	G	335	ARG	0	-0.080	-0.033	43.413	-0.120	-0.120	0.000	0.000	0.000	0.000
198	G	336	GLY	0	0.039	0.042	44.179	-0.106	-0.106	0.000	0.000	0.000	0.000
199	G	337	LYS	1	0.868	0.931	36.690	7.851	7.851	0.000	0.000	0.000	0.000
200	G	338	TRP	0	0.013	0.003	37.140	-0.306	-0.306	0.000	0.000	0.000	0.000
201	G	339	VAL	0	0.026	0.027	40.084	-0.172	-0.172	0.000	0.000	0.000	0.000
202	G	340	ASN	0	-0.005	0.007	38.667	-0.245	-0.245	0.000	0.000	0.000	0.000
203	G	341	ILE	0	0.012	0.001	34.720	-0.155	-0.155	0.000	0.000	0.000	0.000
204	G	342	THR	0	-0.021	-0.016	36.107	-0.229	-0.229	0.000	0.000	0.000	0.000
205	G	343	LYS	1	0.922	0.968	37.771	7.203	7.203	0.000	0.000	0.000	0.000
206	G	344	ASN	0	0.017	0.002	34.312	0.009	0.009	0.000	0.000	0.000	0.000
207	G	345	VAL	0	-0.011	-0.013	32.365	-0.277	-0.277	0.000	0.000	0.000	0.000
208	G	346	LYS	1	0.798	0.896	33.598	7.159	7.159	0.000	0.000	0.000	0.000
209	G	347	GLU	-1	-0.878	-0.936	35.879	-7.730	-7.730	0.000	0.000	0.000	0.000
210	G	348	GLN	0	0.016	0.006	27.514	0.077	0.077	0.000	0.000	0.000	0.000
211	G	349	LEU	0	-0.035	-0.027	31.001	-0.262	-0.262	0.000	0.000	0.000	0.000
212	G	350	TRP	0	-0.021	-0.006	32.601	-0.116	-0.116	0.000	0.000	0.000	0.000
213	G	351	LYS	1	0.943	0.975	27.938	9.828	9.828	0.000	0.000	0.000	0.000
214	G	352	ILE	0	-0.045	-0.026	25.141	-0.193	-0.193	0.000	0.000	0.000	0.000
215	G	353	PHE	0	0.021	0.003	29.051	-0.254	-0.254	0.000	0.000	0.000	0.000
216	G	354	ASN	0	-0.007	-0.001	31.544	-0.128	-0.128	0.000	0.000	0.000	0.000
217	G	355	LYS	1	0.923	0.973	24.978	10.878	10.878	0.000	0.000	0.000	0.000
218	G	355	THR	0	-0.067	-0.045	24.630	-0.373	-0.373	0.000	0.000	0.000	0.000
219	G	355	THR	0	-0.037	-0.016	27.926	-0.339	-0.339	0.000	0.000	0.000	0.000
220	G	355	ASN	0	-0.036	-0.015	30.695	0.357	0.357	0.000	0.000	0.000	0.000
221	G	355	ILE	0	-0.015	0.007	33.557	0.205	0.205	0.000	0.000	0.000	0.000
222	G	355	THR	0	0.008	0.001	35.248	-0.154	-0.154	0.000	0.000	0.000	0.000
223	G	356	PHE	0	0.002	0.003	35.124	0.115	0.115	0.000	0.000	0.000	0.000
224	G	357	ASN	0	-0.061	-0.039	39.543	-0.224	-0.224	0.000	0.000	0.000	0.000
225	G	358	ASN	0	-0.010	-0.009	40.900	-0.099	-0.099	0.000	0.000	0.000	0.000
226	G	359	THR	0	-0.014	-0.017	36.398	-0.009	-0.009	0.000	0.000	0.000	0.000
227	G	360	ILE	0	-0.046	-0.015	39.388	0.139	0.139	0.000	0.000	0.000	0.000
228	G	361	PHE	0	0.007	0.003	35.685	-0.213	-0.213	0.000	0.000	0.000	0.000
229	G	362	ASN	0	-0.013	-0.008	41.021	0.250	0.250	0.000	0.000	0.000	0.000
230	G	363	SER	0	0.053	0.026	41.543	-0.159	-0.159	0.000	0.000	0.000	0.000
231	G	364	PRO	0	-0.002	0.010	39.864	0.001	0.001	0.000	0.000	0.000	0.000
232	G	365	ALA	0	0.003	-0.004	41.707	0.137	0.137	0.000	0.000	0.000	0.000
233	G	366	GLY	0	0.007	0.007	42.826	0.169	0.169	0.000	0.000	0.000	0.000
234	G	367	GLY	0	0.004	0.004	41.571	-0.200	-0.200	0.000	0.000	0.000	0.000
235	G	368	ASP	-1	-0.811	-0.899	40.833	-7.285	-7.285	0.000	0.000	0.000	0.000
236	G	369	LEU	0	0.008	0.009	42.031	-0.063	-0.063	0.000	0.000	0.000	0.000
237	G	370	GLU	-1	-0.777	-0.864	38.440	-7.437	-7.437	0.000	0.000	0.000	0.000
238	G	371	ILE	0	0.013	0.007	36.310	-0.194	-0.194	0.000	0.000	0.000	0.000
239	G	372	THR	0	0.000	-0.004	38.612	-0.011	-0.011	0.000	0.000	0.000	0.000
240	G	373	THR	0	-0.050	-0.036	41.478	0.100	0.100	0.000	0.000	0.000	0.000
241	G	374	HIS	1	0.937	0.962	36.000	8.005	8.005	0.000	0.000	0.000	0.000
242	G	375	SER	0	-0.026	-0.010	38.455	0.114	0.114	0.000	0.000	0.000	0.000
243	G	376	PHE	0	0.021	-0.016	36.759	-0.256	-0.256	0.000	0.000	0.000	0.000
244	G	377	ASN	0	-0.030	-0.017	36.896	0.190	0.190	0.000	0.000	0.000	0.000
245	G	378	CYS	0	-0.023	-0.005	37.953	-0.219	-0.219	0.000	0.000	0.000	0.000
246	G	379	GLY	0	0.038	0.012	40.443	0.183	0.183	0.000	0.000	0.000	0.000
247	G	380	GLY	0	0.022	0.023	40.479	0.132	0.132	0.000	0.000	0.000	0.000
248	G	381	GLU	-1	-0.808	-0.884	41.460	-6.701	-6.701	0.000	0.000	0.000	0.000
249	G	382	PHE	0	0.016	0.004	38.252	-0.167	-0.167	0.000	0.000	0.000	0.000
250	G	383	PHE	0	0.023	0.001	41.580	0.261	0.261	0.000	0.000	0.000	0.000
251	G	384	TYR	0	-0.058	-0.055	41.550	-0.169	-0.169	0.000	0.000	0.000	0.000
252	G	385	CYS	0	-0.061	-0.019	42.379	0.050	0.050	0.000	0.000	0.000	0.000
253	G	386	ASN	0	0.046	0.029	43.065	-0.267	-0.267	0.000	0.000	0.000	0.000
254	G	387	THR	0	0.021	-0.017	40.096	0.113	0.113	0.000	0.000	0.000	0.000
255	G	388	SER	0	-0.020	-0.029	43.406	-0.048	-0.048	0.000	0.000	0.000	0.000
256	G	389	ASP	-1	-0.902	-0.959	45.903	-6.331	-6.331	0.000	0.000	0.000	0.000
257	G	390	LEU	0	-0.052	-0.009	40.290	0.009	0.009	0.000	0.000	0.000	0.000
258	G	391	PHE	0	-0.020	-0.014	37.581	-0.119	-0.119	0.000	0.000	0.000	0.000
259	G	392	ASN	0	0.039	0.042	42.974	0.072	0.072	0.000	0.000	0.000	0.000
260	G	393	GLU	-1	-0.773	-0.889	42.941	-7.135	-7.135	0.000	0.000	0.000	0.000
261	G	394	THR	0	-0.033	-0.027	46.426	0.108	0.108	0.000	0.000	0.000	0.000
262	G	395	ASN	0	-0.004	-0.032	49.094	-0.072	-0.072	0.000	0.000	0.000	0.000
263	G	396	LEU	0	0.022	0.012	48.833	-0.008	-0.008	0.000	0.000	0.000	0.000
264	G	397	SER	0	0.012	0.002	44.042	-0.154	-0.154	0.000	0.000	0.000	0.000
265	G	398	ALA	0	-0.037	-0.009	45.832	-0.092	-0.092	0.000	0.000	0.000	0.000
266	G	399	ASN	0	-0.031	-0.014	48.522	0.082	0.082	0.000	0.000	0.000	0.000
267	G	400	HIS	0	-0.048	-0.031	48.926	-0.104	-0.104	0.000	0.000	0.000	0.000
268	G	401	THR	-1	-0.832	-0.907	44.464	-6.720	-6.720	0.000	0.000	0.000	0.000
269	G	402	ASP	-1	-0.765	-0.891	47.003	-6.124	-6.124	0.000	0.000	0.000	0.000
270	G	403	THR	0	-0.078	-0.066	49.002	0.101	0.101	0.000	0.000	0.000	0.000
271	G	411	ASN	0	-0.053	-0.023	51.197	0.198	0.198	0.000	0.000	0.000	0.000
272	G	412	GLU	-1	-0.872	-0.937	48.601	-6.401	-6.401	0.000	0.000	0.000	0.000
273	G	413	ASN	0	-0.005	0.004	48.123	-0.115	-0.115	0.000	0.000	0.000	0.000
274	G	414	ILE	0	0.030	0.030	44.595	0.038	0.038	0.000	0.000	0.000	0.000
275	G	415	THR	0	-0.033	-0.030	47.032	-0.061	-0.061	0.000	0.000	0.000	0.000
276	G	416	LEU	0	0.014	0.014	42.891	0.058	0.058	0.000	0.000	0.000	0.000
277	G	417	GLN	0	0.031	0.005	47.303	0.050	0.050	0.000	0.000	0.000	0.000
278	G	419	ARG	1	0.837	0.900	46.941	6.111	6.111	0.000	0.000	0.000	0.000
279	G	420	ILE	0	0.011	0.018	45.881	-0.141	-0.141	0.000	0.000	0.000	0.000
280	G	421	LYS	1	0.842	0.914	45.384	7.014	7.014	0.000	0.000	0.000	0.000
281	G	422	GLN	0	0.042	0.022	45.833	-0.035	-0.035	0.000	0.000	0.000	0.000
282	G	423	ILE	0	-0.012	0.004	46.318	-0.087	-0.087	0.000	0.000	0.000	0.000
283	G	424	VAL	0	0.007	0.012	41.006	0.062	0.062	0.000	0.000	0.000	0.000
284	G	425	ARG	1	0.829	0.903	39.300	7.396	7.396	0.000	0.000	0.000	0.000
285	G	426	MET	0	-0.074	-0.026	36.791	-0.105	-0.105	0.000	0.000	0.000	0.000
286	G	427	TRP	0	0.060	0.016	28.847	0.008	0.008	0.000	0.000	0.000	0.000
287	G	428	GLN	0	-0.004	0.001	31.632	-0.146	-0.146	0.000	0.000	0.000	0.000
288	G	429	ARG	1	0.806	0.867	32.310	8.727	8.727	0.000	0.000	0.000	0.000
289	G	430	VAL	0	0.019	0.017	34.899	0.179	0.179	0.000	0.000	0.000	0.000
290	G	431	GLY	0	0.038	-0.005	37.785	0.127	0.127	0.000	0.000	0.000	0.000
291	G	432	GLN	0	-0.038	-0.009	40.655	-0.033	-0.033	0.000	0.000	0.000	0.000
292	G	433	ALA	0	0.040	0.025	41.224	0.028	0.028	0.000	0.000	0.000	0.000
293	G	434	MET	0	-0.024	-0.009	43.307	0.099	0.099	0.000	0.000	0.000	0.000
294	G	435	TYR	0	0.024	-0.016	39.718	0.054	0.054	0.000	0.000	0.000	0.000
295	G	436	ALA	0	0.047	0.006	46.308	0.149	0.149	0.000	0.000	0.000	0.000
296	G	437	PRO	0	-0.030	-0.024	48.530	-0.098	-0.098	0.000	0.000	0.000	0.000
297	G	438	PRO	0	-0.010	0.005	48.958	-0.050	-0.050	0.000	0.000	0.000	0.000
298	G	439	ILE	0	0.039	0.032	46.840	0.151	0.151	0.000	0.000	0.000	0.000
299	G	440	ALA	0	0.025	0.022	50.520	0.026	0.026	0.000	0.000	0.000	0.000
300	G	441	GLY	0	0.038	0.016	51.576	-0.090	-0.090	0.000	0.000	0.000	0.000
301	G	442	ASN	0	0.032	-0.043	50.608	-0.007	-0.007	0.000	0.000	0.000	0.000
302	G	443	ILE	0	0.007	0.015	45.123	-0.085	-0.085	0.000	0.000	0.000	0.000
303	G	444	THR	0	0.029	-0.009	44.675	0.114	0.114	0.000	0.000	0.000	0.000
304	G	446	ILE	0	0.047	0.035	39.671	0.084	0.084	0.000	0.000	0.000	0.000
305	G	447	SER	0	-0.053	-0.028	35.557	-0.227	-0.227	0.000	0.000	0.000	0.000
306	G	448	ASN	0	0.032	0.022	33.219	0.359	0.359	0.000	0.000	0.000	0.000
307	G	449	ILE	0	0.021	0.010	33.117	-0.286	-0.286	0.000	0.000	0.000	0.000
308	G	450	THR	0	-0.008	-0.005	28.750	-0.002	-0.002	0.000	0.000	0.000	0.000
309	G	451	GLY	0	0.068	0.025	28.878	-0.317	-0.317	0.000	0.000	0.000	0.000
310	G	452	LEU	0	-0.051	-0.014	29.849	0.341	0.341	0.000	0.000	0.000	0.000
311	G	453	LEU	0	0.001	0.014	28.000	-0.361	-0.361	0.000	0.000	0.000	0.000
312	G	454	LEU	0	0.011	-0.002	30.985	0.391	0.391	0.000	0.000	0.000	0.000
313	G	455	THR	0	0.024	0.007	31.664	-0.332	-0.332	0.000	0.000	0.000	0.000
314	G	456	ARG	1	0.833	0.929	32.282	9.102	9.102	0.000	0.000	0.000	0.000
315	G	457	ASP	-1	-0.780	-0.866	35.576	-7.578	-7.578	0.000	0.000	0.000	0.000
316	G	458	GLY	0	-0.037	-0.023	37.877	-0.179	-0.179	0.000	0.000	0.000	0.000
317	G	459	VAL	0	0.015	0.005	37.566	0.153	0.153	0.000	0.000	0.000	0.000
318	G	460	ASN	0	-0.015	-0.003	40.204	0.068	0.068	0.000	0.000	0.000	0.000
319	G	461	ASP	-1	-0.814	-0.905	43.219	-7.251	-7.251	0.000	0.000	0.000	0.000
320	G	462	THR	0	-0.113	-0.070	43.737	0.251	0.251	0.000	0.000	0.000	0.000
321	G	463	HIS	1	0.819	0.900	44.163	6.695	6.695	0.000	0.000	0.000	0.000
322	G	463	ASP	-1	-0.813	-0.874	41.632	-7.091	-7.091	0.000	0.000	0.000	0.000
323	G	463	LYS	1	0.873	0.925	42.596	6.818	6.818	0.000	0.000	0.000	0.000
324	G	464	GLU	-1	-0.830	-0.907	43.112	-6.580	-6.580	0.000	0.000	0.000	0.000
325	G	465	ASN	0	-0.029	-0.007	42.826	-0.105	-0.105	0.000	0.000	0.000	0.000
326	G	466	GLU	-1	-0.807	-0.903	36.903	-7.893	-7.893	0.000	0.000	0.000	0.000
327	G	467	THR	0	-0.100	-0.054	39.861	0.137	0.137	0.000	0.000	0.000	0.000
328	G	468	PHE	0	0.022	0.007	33.032	-0.220	-0.220	0.000	0.000	0.000	0.000
329	G	469	ARG	1	0.799	0.866	37.047	7.504	7.504	0.000	0.000	0.000	0.000
330	G	470	PRO	0	0.003	0.014	35.817	-0.291	-0.291	0.000	0.000	0.000	0.000
331	G	471	THR	0	0.017	0.004	32.362	0.152	0.152	0.000	0.000	0.000	0.000
332	G	472	GLY	0	0.050	-0.006	32.163	-0.070	-0.070	0.000	0.000	0.000	0.000
333	G	473	GLY	0	0.003	0.010	32.892	0.116	0.116	0.000	0.000	0.000	0.000
334	G	474	ASP	-1	-0.828	-0.910	27.316	-11.363	-11.363	0.000	0.000	0.000	0.000
335	G	475	MET	0	-0.017	0.004	28.104	-0.233	-0.233	0.000	0.000	0.000	0.000
336	G	476	ARG	1	0.848	0.929	23.008	11.953	11.953	0.000	0.000	0.000	0.000
337	G	477	ASP	-1	-0.819	-0.907	23.186	-12.421	-12.421	0.000	0.000	0.000	0.000
338	G	478	ASN	0	-0.021	-0.024	24.501	-0.226	-0.226	0.000	0.000	0.000	0.000
339	G	479	TRP	0	0.017	0.023	21.783	-0.128	-0.128	0.000	0.000	0.000	0.000
340	G	480	ARG	1	0.868	0.921	19.516	13.312	13.312	0.000	0.000	0.000	0.000
341	G	481	SER	0	-0.079	-0.051	20.105	-0.327	-0.327	0.000	0.000	0.000	0.000
342	G	482	GLU	-1	-0.764	-0.844	20.936	-12.634	-12.634	0.000	0.000	0.000	0.000
343	G	483	LEU	0	-0.018	-0.027	16.570	-0.576	-0.576	0.000	0.000	0.000	0.000
344	G	484	TYR	0	0.006	-0.015	15.478	-1.171	-1.171	0.000	0.000	0.000	0.000
345	G	485	LYS	1	0.897	0.969	14.078	14.852	14.852	0.000	0.000	0.000	0.000
346	G	486	TYR	0	-0.026	-0.042	11.470	-0.873	-0.873	0.000	0.000	0.000	0.000
347	G	487	LYS	1	0.778	0.865	5.161	40.589	40.589	0.000	0.000	0.000	0.000
348	G	488	VAL	0	0.018	0.014	7.982	-0.911	-0.911	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:45:TRP)