FMO DATABASE

FMODB ID: M2NJZ

Calculation Name: 4D5B-B-Xray549

Preferred Name:

Target Type:

Ligand Name: alpha-d-glucopyranose | (hydroxyethyloxy)tri(ethyloxy)octane

Ligand 3-letter code: GLC | C8E

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4D5B

Chain ID: B

ChEMBL ID:

UniProt ID: Q48391

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	309
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4639787.090444
FMO2-HF: Nuclear repulsion	4514326.901515
FMO2-HF: Total energy	-125460.188929
FMO2-MP2: Total energy	-125834.370783

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:16:GLU)

Summations of interaction energy for fragment #1(B:16:GLU)

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.
0.386	5.079	1.202	-2.236	-3.66	-0.015

Interaction energy analysis for fragmet #1(B:16:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.046

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	18	PHE	0	-0.031	-0.009	2.673	0.568	3.144	0.186	-1.032	-1.730	-0.003
4	B	19	PHE	0	-0.007	-0.014	2.129	0.775	2.743	1.017	-1.187	-1.798	-0.012
5	B	20	SER	0	-0.020	-0.008	4.802	1.427	1.576	-0.001	-0.017	-0.132	0.000
6	B	21	PHE	0	-0.045	-0.015	7.142	1.416	1.416	0.000	0.000	0.000	0.000
7	B	22	GLY	0	0.075	0.054	9.795	-0.024	-0.024	0.000	0.000	0.000	0.000
8	B	23	GLY	0	-0.044	-0.049	13.224	0.066	0.066	0.000	0.000	0.000	0.000
9	B	24	HIS	0	-0.007	-0.003	16.284	0.033	0.033	0.000	0.000	0.000	0.000
10	B	25	VAL	0	-0.010	0.006	17.692	-0.003	-0.003	0.000	0.000	0.000	0.000
11	B	26	GLY	0	0.029	0.008	20.259	0.026	0.026	0.000	0.000	0.000	0.000
12	B	27	THR	0	-0.065	-0.016	24.083	0.029	0.029	0.000	0.000	0.000	0.000
13	B	28	SER	0	-0.012	-0.028	27.420	0.006	0.006	0.000	0.000	0.000	0.000
14	B	29	VAL	0	-0.035	-0.017	30.490	0.017	0.017	0.000	0.000	0.000	0.000
15	B	30	GLU	-1	-0.898	-0.953	34.131	-0.369	-0.369	0.000	0.000	0.000	0.000
16	B	31	TYR	0	-0.018	-0.009	36.704	0.020	0.020	0.000	0.000	0.000	0.000
17	B	32	GLU	-1	-0.820	-0.895	40.509	-0.250	-0.250	0.000	0.000	0.000	0.000
18	B	33	ASP	-1	-0.907	-0.944	42.542	-0.198	-0.198	0.000	0.000	0.000	0.000
19	B	34	LYS	1	0.977	0.998	44.091	0.211	0.211	0.000	0.000	0.000	0.000
20	B	35	VAL	0	-0.006	-0.005	48.468	0.008	0.008	0.000	0.000	0.000	0.000
21	B	36	THR	0	0.026	0.010	50.743	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	37	ARG	1	0.834	0.906	53.028	0.134	0.134	0.000	0.000	0.000	0.000
23	B	38	GLY	0	0.080	0.039	56.236	0.001	0.001	0.000	0.000	0.000	0.000
24	B	39	PHE	0	0.031	0.003	55.525	0.003	0.003	0.000	0.000	0.000	0.000
25	B	40	ASN	0	0.060	0.035	58.756	0.002	0.002	0.000	0.000	0.000	0.000
26	B	41	ASN	0	-0.042	-0.027	60.856	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	42	THR	0	-0.017	-0.008	59.458	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	43	ASP	-1	-0.843	-0.910	56.294	-0.140	-0.140	0.000	0.000	0.000	0.000
29	B	44	LYS	1	0.896	0.939	49.546	0.155	0.155	0.000	0.000	0.000	0.000
30	B	45	LYS	1	0.906	0.954	51.947	0.142	0.142	0.000	0.000	0.000	0.000
31	B	46	GLU	-1	-0.810	-0.895	46.803	-0.171	-0.171	0.000	0.000	0.000	0.000
32	B	47	LYS	1	0.835	0.906	45.650	0.206	0.206	0.000	0.000	0.000	0.000
33	B	48	THR	0	0.010	-0.010	39.525	0.011	0.011	0.000	0.000	0.000	0.000
34	B	49	ILE	0	-0.031	-0.006	38.021	-0.009	-0.009	0.000	0.000	0.000	0.000
35	B	50	THR	0	0.036	0.023	33.076	0.013	0.013	0.000	0.000	0.000	0.000
36	B	51	ASN	0	-0.022	-0.023	32.649	-0.030	-0.030	0.000	0.000	0.000	0.000
37	B	52	GLU	-1	-0.753	-0.804	27.215	-0.607	-0.607	0.000	0.000	0.000	0.000
38	B	53	VAL	0	0.003	-0.008	27.463	-0.039	-0.039	0.000	0.000	0.000	0.000
39	B	54	PHE	0	-0.029	-0.012	18.707	-0.047	-0.047	0.000	0.000	0.000	0.000
40	B	55	ASN	0	0.004	-0.003	23.720	-0.038	-0.038	0.000	0.000	0.000	0.000
41	B	56	PHE	0	-0.009	-0.012	13.998	-0.068	-0.068	0.000	0.000	0.000	0.000
42	B	57	PHE	0	0.036	0.014	18.443	0.041	0.041	0.000	0.000	0.000	0.000
43	B	58	TYR	0	-0.001	0.009	12.899	-0.173	-0.173	0.000	0.000	0.000	0.000
44	B	59	ASN	0	0.015	-0.001	13.939	0.192	0.192	0.000	0.000	0.000	0.000
45	B	60	ASN	0	0.023	0.011	7.327	0.262	0.262	0.000	0.000	0.000	0.000
46	B	61	PRO	0	0.057	0.009	11.617	0.390	0.390	0.000	0.000	0.000	0.000
47	B	62	GLN	0	-0.015	0.001	5.944	-0.708	-0.708	0.000	0.000	0.000	0.000
48	B	63	TRP	0	-0.025	-0.015	5.621	-0.014	-0.014	0.000	0.000	0.000	0.000
49	B	64	ASN	0	-0.014	-0.006	11.025	0.289	0.289	0.000	0.000	0.000	0.000
50	B	65	PHE	0	0.004	0.003	12.614	0.263	0.263	0.000	0.000	0.000	0.000
51	B	66	MET	0	-0.009	0.002	14.564	-0.271	-0.271	0.000	0.000	0.000	0.000
52	B	67	GLY	0	0.020	0.015	16.016	0.205	0.205	0.000	0.000	0.000	0.000
53	B	68	PHE	0	-0.023	-0.020	17.167	-0.122	-0.122	0.000	0.000	0.000	0.000
54	B	69	TYR	0	-0.061	-0.043	19.709	0.078	0.078	0.000	0.000	0.000	0.000
55	B	70	SER	0	-0.047	-0.045	21.257	-0.030	-0.030	0.000	0.000	0.000	0.000
56	B	71	PHE	0	-0.008	-0.005	24.597	0.064	0.064	0.000	0.000	0.000	0.000
57	B	72	LYS	1	0.937	0.967	26.813	0.451	0.451	0.000	0.000	0.000	0.000
58	B	73	ILE	0	-0.011	-0.003	30.498	0.028	0.028	0.000	0.000	0.000	0.000
59	B	74	GLU	-1	-0.821	-0.895	33.563	-0.314	-0.314	0.000	0.000	0.000	0.000
60	B	75	ASN	0	-0.044	-0.030	36.652	0.002	0.002	0.000	0.000	0.000	0.000
61	B	76	ARG	1	0.803	0.883	40.354	0.173	0.173	0.000	0.000	0.000	0.000
62	B	77	GLU	-1	-0.872	-0.923	43.205	-0.178	-0.178	0.000	0.000	0.000	0.000
63	B	78	GLN	0	-0.009	-0.014	46.893	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	79	LYS	1	0.824	0.890	49.717	0.171	0.171	0.000	0.000	0.000	0.000
65	B	80	GLU	-1	-0.846	-0.914	53.391	-0.132	-0.132	0.000	0.000	0.000	0.000
66	B	81	PRO	0	-0.035	-0.036	56.452	0.003	0.003	0.000	0.000	0.000	0.000
67	B	82	GLY	0	-0.007	0.008	60.230	0.003	0.003	0.000	0.000	0.000	0.000
68	B	83	TYR	0	-0.063	-0.038	51.475	0.005	0.005	0.000	0.000	0.000	0.000
69	B	84	TYR	0	-0.038	-0.027	51.049	-0.006	-0.006	0.000	0.000	0.000	0.000
70	B	85	GLU	-1	-0.801	-0.880	47.857	-0.136	-0.136	0.000	0.000	0.000	0.000
71	B	86	ASN	0	0.004	0.001	46.181	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	87	GLU	-1	-0.785	-0.880	41.240	-0.177	-0.177	0.000	0.000	0.000	0.000
73	B	88	ASP	-1	-0.863	-0.909	39.808	-0.216	-0.216	0.000	0.000	0.000	0.000
74	B	89	GLY	0	-0.002	-0.025	37.046	0.016	0.016	0.000	0.000	0.000	0.000
75	B	90	ILE	0	-0.073	-0.031	31.115	-0.014	-0.014	0.000	0.000	0.000	0.000
76	B	91	LYS	1	0.831	0.898	30.559	0.330	0.330	0.000	0.000	0.000	0.000
77	B	92	GLN	0	-0.024	-0.002	25.851	-0.055	-0.055	0.000	0.000	0.000	0.000
78	B	93	LEU	0	0.026	0.022	25.199	0.039	0.039	0.000	0.000	0.000	0.000
79	B	94	PHE	0	-0.028	-0.016	20.937	-0.064	-0.064	0.000	0.000	0.000	0.000
80	B	95	SER	0	-0.041	-0.046	21.544	0.052	0.052	0.000	0.000	0.000	0.000
81	B	96	LEU	0	0.010	0.003	17.267	-0.114	-0.114	0.000	0.000	0.000	0.000
82	B	97	ASN	0	0.050	0.036	18.965	0.157	0.157	0.000	0.000	0.000	0.000
83	B	98	LYS	1	0.815	0.917	14.728	0.451	0.451	0.000	0.000	0.000	0.000
84	B	99	GLY	0	0.078	0.049	18.004	0.089	0.089	0.000	0.000	0.000	0.000
85	B	100	HIS	0	-0.050	-0.038	18.158	-0.006	-0.006	0.000	0.000	0.000	0.000
86	B	101	ASP	-1	-0.847	-0.921	19.701	-0.499	-0.499	0.000	0.000	0.000	0.000
87	B	102	LEU	0	-0.057	-0.036	21.387	0.063	0.063	0.000	0.000	0.000	0.000
88	B	103	GLY	0	0.034	0.031	23.996	0.040	0.040	0.000	0.000	0.000	0.000
89	B	104	ASN	0	-0.057	-0.050	25.189	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	105	GLY	0	0.060	0.034	26.879	0.016	0.016	0.000	0.000	0.000	0.000
91	B	106	TRP	0	-0.037	-0.011	27.511	-0.006	-0.006	0.000	0.000	0.000	0.000
92	B	107	ALA	0	0.036	0.024	23.130	-0.013	-0.013	0.000	0.000	0.000	0.000
93	B	108	THR	0	-0.061	-0.039	23.728	0.039	0.039	0.000	0.000	0.000	0.000
94	B	109	GLY	0	0.056	0.019	22.724	-0.056	-0.056	0.000	0.000	0.000	0.000
95	B	110	LEU	0	-0.065	-0.022	22.395	0.053	0.053	0.000	0.000	0.000	0.000
96	B	111	ILE	0	0.010	0.010	22.350	-0.055	-0.055	0.000	0.000	0.000	0.000
97	B	112	TYR	0	-0.071	-0.046	23.112	0.070	0.070	0.000	0.000	0.000	0.000
98	B	113	GLU	-1	-0.794	-0.854	23.608	-0.569	-0.569	0.000	0.000	0.000	0.000
99	B	114	LEU	0	-0.027	-0.005	25.676	0.057	0.057	0.000	0.000	0.000	0.000
100	B	115	GLU	-1	-0.812	-0.918	26.630	-0.425	-0.425	0.000	0.000	0.000	0.000
101	B	116	TYR	0	-0.053	-0.026	26.772	0.060	0.060	0.000	0.000	0.000	0.000
102	B	117	THR	0	0.031	0.020	31.006	-0.032	-0.032	0.000	0.000	0.000	0.000
103	B	118	ARG	1	0.892	0.967	33.078	0.229	0.229	0.000	0.000	0.000	0.000
104	B	119	SER	0	0.015	-0.019	35.721	-0.012	-0.012	0.000	0.000	0.000	0.000
105	B	120	LYS	1	0.882	0.946	38.892	0.166	0.166	0.000	0.000	0.000	0.000
106	B	121	VAL	0	0.050	0.031	42.208	-0.010	-0.010	0.000	0.000	0.000	0.000
107	B	122	TYR	0	-0.048	-0.028	43.126	0.015	0.015	0.000	0.000	0.000	0.000
108	B	123	SER	0	0.057	0.036	48.607	-0.006	-0.006	0.000	0.000	0.000	0.000
109	B	124	PRO	0	-0.049	-0.026	52.091	0.003	0.003	0.000	0.000	0.000	0.000
110	B	125	ASP	-1	-0.892	-0.933	54.678	-0.089	-0.089	0.000	0.000	0.000	0.000
111	B	126	VAL	0	-0.066	-0.024	49.518	0.005	0.005	0.000	0.000	0.000	0.000
112	B	127	SER	0	0.011	-0.001	49.453	-0.009	-0.009	0.000	0.000	0.000	0.000
113	B	128	GLY	0	0.005	0.008	45.226	0.005	0.005	0.000	0.000	0.000	0.000
114	B	129	LEU	0	-0.021	0.000	44.776	0.002	0.002	0.000	0.000	0.000	0.000
115	B	130	ARG	1	0.776	0.865	37.725	0.130	0.130	0.000	0.000	0.000	0.000
116	B	131	LYS	1	0.906	0.973	40.897	0.178	0.178	0.000	0.000	0.000	0.000
117	B	132	ASN	0	-0.027	-0.004	36.834	-0.023	-0.023	0.000	0.000	0.000	0.000
118	B	133	LEU	0	0.052	0.035	35.481	0.016	0.016	0.000	0.000	0.000	0.000
119	B	134	ALA	0	-0.034	-0.025	32.455	-0.016	-0.016	0.000	0.000	0.000	0.000
120	B	135	GLU	-1	-0.834	-0.883	32.305	-0.206	-0.206	0.000	0.000	0.000	0.000
121	B	136	HIS	0	0.000	0.011	29.415	-0.031	-0.031	0.000	0.000	0.000	0.000
122	B	137	SER	0	0.000	-0.020	29.424	0.011	0.011	0.000	0.000	0.000	0.000
123	B	138	ILE	0	-0.001	-0.004	27.594	-0.025	-0.025	0.000	0.000	0.000	0.000
124	B	139	ARG	1	0.845	0.891	27.681	0.424	0.424	0.000	0.000	0.000	0.000
125	B	140	PRO	0	0.013	0.013	27.199	-0.034	-0.034	0.000	0.000	0.000	0.000
126	B	141	TYR	0	-0.022	-0.038	21.780	0.004	0.004	0.000	0.000	0.000	0.000
127	B	142	LEU	0	-0.016	0.003	27.278	0.004	0.004	0.000	0.000	0.000	0.000
128	B	143	THR	0	-0.047	-0.016	26.748	-0.020	-0.020	0.000	0.000	0.000	0.000
129	B	144	TYR	0	0.018	0.011	28.803	0.015	0.015	0.000	0.000	0.000	0.000
130	B	145	TRP	0	-0.019	-0.017	28.643	-0.007	-0.007	0.000	0.000	0.000	0.000
131	B	146	ASN	0	0.005	0.003	30.248	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	147	ASN	0	0.058	0.013	28.104	-0.014	-0.014	0.000	0.000	0.000	0.000
133	B	148	ASP	-1	-0.920	-0.938	32.466	-0.296	-0.296	0.000	0.000	0.000	0.000
134	B	149	TYR	0	-0.045	-0.036	35.866	0.013	0.013	0.000	0.000	0.000	0.000
135	B	150	ASN	0	-0.026	-0.013	33.392	-0.013	-0.013	0.000	0.000	0.000	0.000
136	B	151	MET	0	-0.015	-0.010	35.344	0.006	0.006	0.000	0.000	0.000	0.000
137	B	152	GLY	0	0.035	0.013	32.821	-0.009	-0.009	0.000	0.000	0.000	0.000
138	B	153	PHE	0	-0.061	-0.033	32.569	0.018	0.018	0.000	0.000	0.000	0.000
139	B	154	TYR	0	0.021	0.026	26.933	-0.010	-0.010	0.000	0.000	0.000	0.000
140	B	155	SER	0	-0.046	-0.040	30.890	0.036	0.036	0.000	0.000	0.000	0.000
141	B	156	ASN	0	0.010	-0.009	30.325	-0.035	-0.035	0.000	0.000	0.000	0.000
142	B	157	LEU	0	0.011	0.017	31.903	0.018	0.018	0.000	0.000	0.000	0.000
143	B	158	GLU	-1	-0.791	-0.842	31.964	-0.280	-0.280	0.000	0.000	0.000	0.000
144	B	159	TYR	0	-0.060	-0.038	32.518	0.023	0.023	0.000	0.000	0.000	0.000
145	B	160	LEU	0	0.028	0.013	32.742	-0.016	-0.016	0.000	0.000	0.000	0.000
146	B	161	LEU	0	-0.048	-0.020	34.177	0.021	0.021	0.000	0.000	0.000	0.000
147	B	162	SER	0	-0.009	-0.031	34.638	-0.009	-0.009	0.000	0.000	0.000	0.000
148	B	163	LYS	1	0.888	0.924	36.050	0.096	0.096	0.000	0.000	0.000	0.000
149	B	164	GLU	-1	-0.762	-0.876	37.562	-0.164	-0.164	0.000	0.000	0.000	0.000
150	B	165	ASP	-1	-0.862	-0.925	39.905	-0.065	-0.065	0.000	0.000	0.000	0.000
151	B	166	ARG	1	0.834	0.893	41.509	0.110	0.110	0.000	0.000	0.000	0.000
152	B	167	ASN	0	-0.026	-0.022	42.322	0.009	0.009	0.000	0.000	0.000	0.000
153	B	168	ALA	0	0.014	0.007	45.961	0.004	0.004	0.000	0.000	0.000	0.000
154	B	169	TRP	0	0.001	-0.005	47.499	0.002	0.002	0.000	0.000	0.000	0.000
155	B	170	GLY	0	0.006	0.009	48.169	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	171	LYS	1	0.826	0.897	42.750	0.053	0.053	0.000	0.000	0.000	0.000
157	B	172	ARG	1	0.765	0.855	43.234	0.131	0.131	0.000	0.000	0.000	0.000
158	B	173	GLN	0	-0.004	0.001	39.873	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	174	GLU	-1	-0.752	-0.844	40.447	-0.147	-0.147	0.000	0.000	0.000	0.000
160	B	175	GLN	0	0.020	0.023	38.478	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	176	GLY	0	0.006	0.006	38.562	0.008	0.008	0.000	0.000	0.000	0.000
162	B	177	TYR	0	-0.019	0.001	36.651	0.001	0.001	0.000	0.000	0.000	0.000
163	B	178	SER	0	-0.049	-0.038	35.791	0.001	0.001	0.000	0.000	0.000	0.000
164	B	179	ALA	0	-0.008	-0.009	36.434	0.003	0.003	0.000	0.000	0.000	0.000
165	B	180	LEU	0	0.007	0.018	33.484	0.006	0.006	0.000	0.000	0.000	0.000
166	B	181	PHE	0	-0.007	-0.013	35.172	-0.006	-0.006	0.000	0.000	0.000	0.000
167	B	182	LYS	1	0.983	0.997	33.033	0.406	0.406	0.000	0.000	0.000	0.000
168	B	183	PRO	0	0.003	0.000	34.971	-0.023	-0.023	0.000	0.000	0.000	0.000
169	B	184	TYR	0	-0.051	-0.037	30.350	0.000	0.000	0.000	0.000	0.000	0.000
170	B	185	LYS	1	0.944	0.981	36.439	0.259	0.259	0.000	0.000	0.000	0.000
171	B	186	ARG	1	0.874	0.926	29.704	0.495	0.495	0.000	0.000	0.000	0.000
172	B	187	PHE	0	-0.019	-0.020	37.027	0.018	0.018	0.000	0.000	0.000	0.000
173	B	188	GLY	0	-0.001	0.007	38.490	0.008	0.008	0.000	0.000	0.000	0.000
174	B	189	ASN	0	0.001	-0.006	37.050	-0.023	-0.023	0.000	0.000	0.000	0.000
175	B	190	TRP	0	-0.038	0.000	37.840	-0.009	-0.009	0.000	0.000	0.000	0.000
176	B	191	GLU	-1	-0.839	-0.910	33.255	-0.468	-0.468	0.000	0.000	0.000	0.000
177	B	192	VAL	0	-0.038	-0.021	37.426	0.011	0.011	0.000	0.000	0.000	0.000
178	B	193	GLY	0	0.027	0.006	38.246	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	194	VAL	0	-0.066	-0.023	39.286	0.009	0.009	0.000	0.000	0.000	0.000
180	B	195	GLU	-1	-0.840	-0.898	35.713	-0.332	-0.332	0.000	0.000	0.000	0.000
181	B	196	PHE	0	-0.028	-0.024	39.253	0.018	0.018	0.000	0.000	0.000	0.000
182	B	197	TYR	0	0.040	0.022	37.154	-0.008	-0.008	0.000	0.000	0.000	0.000
183	B	198	TYR	0	-0.041	-0.030	40.325	0.014	0.014	0.000	0.000	0.000	0.000
184	B	199	GLN	0	0.057	0.029	39.026	-0.007	-0.007	0.000	0.000	0.000	0.000
185	B	200	ILE	0	-0.031	-0.010	41.679	0.009	0.009	0.000	0.000	0.000	0.000
186	B	201	LYS	1	0.846	0.898	41.381	0.151	0.151	0.000	0.000	0.000	0.000
187	B	202	THR	0	-0.031	-0.003	43.205	0.009	0.009	0.000	0.000	0.000	0.000
188	B	203	ASN	0	0.018	-0.010	43.736	-0.015	-0.015	0.000	0.000	0.000	0.000
189	B	204	ASP	-1	-0.882	-0.953	45.315	-0.056	-0.056	0.000	0.000	0.000	0.000
190	B	205	GLU	-1	-0.799	-0.878	45.846	-0.110	-0.110	0.000	0.000	0.000	0.000
191	B	206	LYS	1	0.874	0.942	48.060	0.060	0.060	0.000	0.000	0.000	0.000
192	B	207	GLN	0	0.035	0.016	48.892	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	208	PRO	0	-0.007	-0.020	49.628	0.004	0.004	0.000	0.000	0.000	0.000
194	B	209	ASP	-1	-0.840	-0.899	50.751	-0.038	-0.038	0.000	0.000	0.000	0.000
195	B	210	GLY	0	-0.023	-0.005	51.412	0.005	0.005	0.000	0.000	0.000	0.000
196	B	211	THR	0	-0.065	-0.039	52.467	0.000	0.000	0.000	0.000	0.000	0.000
197	B	212	ILE	0	-0.057	-0.027	52.123	-0.005	-0.005	0.000	0.000	0.000	0.000
198	B	213	ASN	0	-0.005	-0.004	50.592	0.006	0.006	0.000	0.000	0.000	0.000
199	B	214	GLU	-1	-0.811	-0.872	49.106	-0.109	-0.109	0.000	0.000	0.000	0.000
200	B	215	LYS	1	0.960	0.980	49.699	0.058	0.058	0.000	0.000	0.000	0.000
201	B	216	SER	0	-0.064	-0.043	49.554	0.003	0.003	0.000	0.000	0.000	0.000
202	B	217	ASP	-1	-0.863	-0.922	48.288	-0.078	-0.078	0.000	0.000	0.000	0.000
203	B	218	PHE	0	-0.023	-0.018	43.694	0.000	0.000	0.000	0.000	0.000	0.000
204	B	219	ASN	0	-0.071	-0.042	45.861	-0.003	-0.003	0.000	0.000	0.000	0.000
205	B	220	GLU	-1	-0.814	-0.902	42.808	-0.196	-0.196	0.000	0.000	0.000	0.000
206	B	221	ARG	1	0.884	0.946	44.501	0.134	0.134	0.000	0.000	0.000	0.000
207	B	222	TYR	0	-0.052	-0.057	37.750	0.010	0.010	0.000	0.000	0.000	0.000
208	B	223	ILE	0	-0.022	0.000	43.403	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	224	GLU	-1	-0.774	-0.882	39.016	-0.297	-0.297	0.000	0.000	0.000	0.000
210	B	225	PRO	0	-0.032	-0.007	41.081	-0.013	-0.013	0.000	0.000	0.000	0.000
211	B	226	ILE	0	0.004	0.012	36.009	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	227	VAL	0	-0.023	-0.012	40.401	0.003	0.003	0.000	0.000	0.000	0.000
213	B	228	GLN	0	0.017	-0.011	33.324	-0.006	-0.006	0.000	0.000	0.000	0.000
214	B	229	TYR	0	0.006	0.005	38.493	0.014	0.014	0.000	0.000	0.000	0.000
215	B	230	SER	0	0.000	-0.014	34.000	-0.009	-0.009	0.000	0.000	0.000	0.000
216	B	231	PHE	0	-0.044	-0.034	36.276	0.025	0.025	0.000	0.000	0.000	0.000
217	B	232	ASP	-1	-0.842	-0.908	36.038	-0.417	-0.417	0.000	0.000	0.000	0.000
218	B	233	ASP	-1	-0.968	-0.980	34.528	-0.452	-0.452	0.000	0.000	0.000	0.000
219	B	234	ALA	0	-0.038	-0.020	34.982	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	235	GLY	0	0.002	0.008	33.363	-0.033	-0.033	0.000	0.000	0.000	0.000
221	B	236	THR	0	-0.011	0.000	32.789	0.028	0.028	0.000	0.000	0.000	0.000
222	B	237	LEU	0	-0.017	0.003	35.205	-0.006	-0.006	0.000	0.000	0.000	0.000
223	B	238	TYR	0	-0.056	-0.056	34.551	0.001	0.001	0.000	0.000	0.000	0.000
224	B	239	THR	0	-0.052	-0.036	38.591	0.012	0.012	0.000	0.000	0.000	0.000
225	B	240	ARG	1	0.892	0.926	36.152	0.358	0.358	0.000	0.000	0.000	0.000
226	B	241	VAL	0	-0.006	0.006	41.307	0.007	0.007	0.000	0.000	0.000	0.000
227	B	242	ARG	1	0.853	0.924	38.697	0.270	0.270	0.000	0.000	0.000	0.000
228	B	243	VAL	0	-0.021	-0.018	44.901	0.011	0.011	0.000	0.000	0.000	0.000
229	B	244	GLY	0	0.047	0.012	46.670	-0.005	-0.005	0.000	0.000	0.000	0.000
230	B	245	LYS	1	0.823	0.901	47.756	0.141	0.141	0.000	0.000	0.000	0.000
231	B	246	ASN	0	-0.034	-0.014	45.744	0.004	0.004	0.000	0.000	0.000	0.000
232	B	247	GLU	-1	-0.823	-0.905	48.856	-0.101	-0.101	0.000	0.000	0.000	0.000
233	B	248	THR	0	0.021	0.009	49.523	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	249	LYS	1	0.858	0.921	51.236	0.098	0.098	0.000	0.000	0.000	0.000
235	B	250	ASN	0	0.012	0.022	52.858	0.002	0.002	0.000	0.000	0.000	0.000
236	B	251	THR	0	0.035	0.006	53.081	0.006	0.006	0.000	0.000	0.000	0.000
237	B	252	ASP	-1	-0.915	-0.969	55.797	-0.052	-0.052	0.000	0.000	0.000	0.000
238	B	253	ARG	1	0.820	0.888	55.096	0.045	0.045	0.000	0.000	0.000	0.000
239	B	254	SER	0	0.023	0.008	54.057	0.001	0.001	0.000	0.000	0.000	0.000
240	B	255	GLY	0	0.060	0.048	55.521	0.003	0.003	0.000	0.000	0.000	0.000
241	B	256	GLY	0	0.007	-0.013	57.416	-0.004	-0.004	0.000	0.000	0.000	0.000
242	B	257	GLY	0	-0.018	-0.005	58.762	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	258	ASN	0	-0.014	-0.002	56.312	-0.003	-0.003	0.000	0.000	0.000	0.000
244	B	259	ALA	0	0.032	0.023	57.930	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	260	GLY	0	0.056	0.026	58.653	0.001	0.001	0.000	0.000	0.000	0.000
246	B	261	ILE	0	-0.111	-0.032	57.834	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	262	ASN	0	-0.006	-0.006	56.023	-0.002	-0.002	0.000	0.000	0.000	0.000
248	B	263	TYR	0	0.013	-0.014	53.360	0.001	0.001	0.000	0.000	0.000	0.000
249	B	264	PHE	0	-0.025	-0.020	53.678	0.001	0.001	0.000	0.000	0.000	0.000
250	B	265	LYS	1	0.892	0.949	47.916	0.165	0.165	0.000	0.000	0.000	0.000
251	B	266	ASP	-1	-0.873	-0.921	51.619	-0.142	-0.142	0.000	0.000	0.000	0.000
252	B	267	ILE	0	0.041	0.014	45.648	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	268	ARG	1	0.827	0.909	48.563	0.168	0.168	0.000	0.000	0.000	0.000
254	B	269	LYS	1	0.899	0.934	41.254	0.257	0.257	0.000	0.000	0.000	0.000
255	B	270	ALA	0	-0.015	0.000	44.985	0.003	0.003	0.000	0.000	0.000	0.000
256	B	271	THR	0	0.019	0.017	38.644	0.003	0.003	0.000	0.000	0.000	0.000
257	B	272	VAL	0	-0.026	-0.010	40.938	0.003	0.003	0.000	0.000	0.000	0.000
258	B	273	GLY	0	0.048	0.021	37.408	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	274	TYR	0	-0.051	-0.033	36.157	0.009	0.009	0.000	0.000	0.000	0.000
260	B	275	GLU	-1	-0.890	-0.949	28.861	-0.673	-0.673	0.000	0.000	0.000	0.000
261	B	276	GLN	0	0.013	0.015	31.549	0.041	0.041	0.000	0.000	0.000	0.000
262	B	277	SER	0	0.025	0.020	27.332	-0.055	-0.055	0.000	0.000	0.000	0.000
263	B	278	ILE	0	-0.036	-0.017	28.209	0.060	0.060	0.000	0.000	0.000	0.000
264	B	279	GLY	0	0.024	0.010	28.091	-0.031	-0.031	0.000	0.000	0.000	0.000
265	B	280	GLU	-1	-0.893	-0.951	22.955	-0.911	-0.911	0.000	0.000	0.000	0.000
266	B	281	SER	0	0.003	0.007	21.332	-0.018	-0.018	0.000	0.000	0.000	0.000
267	B	282	TRP	0	-0.012	-0.001	22.897	-0.059	-0.059	0.000	0.000	0.000	0.000
268	B	283	VAL	0	-0.011	-0.003	24.727	0.021	0.021	0.000	0.000	0.000	0.000
269	B	284	ALA	0	-0.012	0.001	27.160	-0.003	-0.003	0.000	0.000	0.000	0.000
270	B	285	LYS	1	0.901	0.958	30.402	0.537	0.537	0.000	0.000	0.000	0.000
271	B	286	ALA	0	-0.021	-0.008	32.374	0.008	0.008	0.000	0.000	0.000	0.000
272	B	287	GLU	-1	-0.769	-0.862	34.877	-0.425	-0.425	0.000	0.000	0.000	0.000
273	B	288	TYR	0	-0.035	-0.031	37.552	0.009	0.009	0.000	0.000	0.000	0.000
274	B	289	GLU	-1	-0.829	-0.908	40.667	-0.281	-0.281	0.000	0.000	0.000	0.000
275	B	290	TYR	0	-0.002	0.015	42.449	0.011	0.011	0.000	0.000	0.000	0.000
276	B	291	ALA	0	0.029	-0.002	44.929	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	292	ASN	0	-0.082	-0.044	46.994	0.009	0.009	0.000	0.000	0.000	0.000
278	B	293	GLU	-1	-0.840	-0.917	45.938	-0.193	-0.193	0.000	0.000	0.000	0.000
279	B	294	VAL	0	-0.043	-0.016	50.735	0.006	0.006	0.000	0.000	0.000	0.000
280	B	295	GLU	-1	-0.894	-0.955	51.828	-0.132	-0.132	0.000	0.000	0.000	0.000
281	B	296	LYS	1	0.853	0.912	54.937	0.107	0.107	0.000	0.000	0.000	0.000
282	B	297	LYS	1	0.851	0.927	57.009	0.092	0.092	0.000	0.000	0.000	0.000
283	B	298	SER	0	-0.010	0.001	59.128	0.001	0.001	0.000	0.000	0.000	0.000
284	B	299	ARG	1	0.921	0.967	61.519	0.068	0.068	0.000	0.000	0.000	0.000
285	B	300	LEU	0	-0.026	-0.015	62.410	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	301	SER	0	-0.020	-0.015	62.283	0.005	0.005	0.000	0.000	0.000	0.000
287	B	302	GLY	0	-0.004	-0.008	64.351	0.004	0.004	0.000	0.000	0.000	0.000
288	B	303	TRP	0	-0.001	0.004	58.254	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	304	GLU	-1	-0.801	-0.876	61.346	-0.085	-0.085	0.000	0.000	0.000	0.000
290	B	305	ALA	0	0.027	0.017	63.813	0.003	0.003	0.000	0.000	0.000	0.000
291	B	306	ARG	1	0.816	0.908	58.518	0.119	0.119	0.000	0.000	0.000	0.000
292	B	307	ASN	0	0.028	0.010	61.240	-0.006	-0.006	0.000	0.000	0.000	0.000
293	B	308	LYS	1	0.848	0.916	58.415	0.127	0.127	0.000	0.000	0.000	0.000
294	B	309	SER	0	-0.015	0.017	54.188	0.002	0.002	0.000	0.000	0.000	0.000
295	B	310	GLU	-1	-0.825	-0.930	54.275	-0.142	-0.142	0.000	0.000	0.000	0.000
296	B	311	LEU	0	0.005	0.026	46.696	0.003	0.003	0.000	0.000	0.000	0.000
297	B	312	THR	0	-0.017	-0.011	50.532	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	313	GLN	0	-0.024	-0.034	42.330	0.015	0.015	0.000	0.000	0.000	0.000
299	B	314	HIS	0	0.010	0.025	45.699	-0.009	-0.009	0.000	0.000	0.000	0.000
300	B	315	THR	0	0.046	0.023	39.113	0.011	0.011	0.000	0.000	0.000	0.000
301	B	316	PHE	0	-0.032	-0.013	38.712	-0.003	-0.003	0.000	0.000	0.000	0.000
302	B	317	TYR	0	0.022	-0.005	29.558	0.006	0.006	0.000	0.000	0.000	0.000
303	B	318	ALA	0	-0.011	-0.004	34.509	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	319	GLN	0	0.063	0.040	28.176	0.014	0.014	0.000	0.000	0.000	0.000
305	B	320	ALA	0	-0.030	-0.007	28.537	0.007	0.007	0.000	0.000	0.000	0.000
306	B	321	LEU	0	-0.003	-0.001	23.440	-0.013	-0.013	0.000	0.000	0.000	0.000
307	B	322	TYR	0	-0.010	-0.006	18.604	0.083	0.083	0.000	0.000	0.000	0.000
308	B	323	ARG	1	0.888	0.920	19.290	1.017	1.017	0.000	0.000	0.000	0.000
309	B	324	PHE	-1	-0.907	-0.930	12.754	-2.458	-2.458	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:16:GLU)