FMO DATABASE

FMODB ID: GN891

Calculation Name: 1LT4-A-Xray372

Preferred Name:

Target Type:

Ligand Name: beta-d-glucopyranose | beta-d-galactopyranose

Ligand 3-letter code: BGC | GAL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1LT4

Chain ID: A

ChEMBL ID:

UniProt ID: P06717

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	225
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2887804.513921
FMO2-HF: Nuclear repulsion	2795842.154553
FMO2-HF: Total energy	-91962.359369
FMO2-MP2: Total energy	-92233.154825

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:4:ARG)

Summations of interaction energy for fragment #1(A:4:ARG)

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.
-41.207	-29.351	19.339	-11.152	-20.042	-0.09

Interaction energy analysis for fragmet #1(A:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.874 / q_NPA : 0.940

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	6	TYR	0	-0.026	-0.020	2.663	-4.616	-0.762	0.401	-1.703	-2.552	0.001
4	A	7	ARG	1	0.801	0.880	5.893	21.879	21.879	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.030	0.006	9.384	-0.412	-0.412	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.753	-0.875	12.335	-17.303	-17.303	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.049	0.023	14.730	-0.400	-0.400	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.832	0.928	16.010	17.104	17.104	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.021	0.033	15.998	-1.380	-1.380	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.034	-0.004	13.992	0.250	0.250	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.803	-0.888	15.676	-15.102	-15.102	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.889	-0.949	18.752	-14.181	-14.181	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.013	0.000	12.798	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.802	0.888	16.180	17.820	17.820	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.827	0.900	17.109	13.978	13.978	0.000	0.000	0.000	0.000
16	A	19	SER	0	0.011	0.016	17.973	0.656	0.656	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.000	0.007	17.089	0.170	0.170	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.003	-0.026	13.481	-1.313	-1.313	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.063	-0.020	10.362	1.032	1.032	0.000	0.000	0.000	0.000
20	A	23	MET	0	-0.010	0.032	14.219	-0.456	-0.456	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.053	0.012	17.339	-0.189	-0.189	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.815	0.894	18.846	11.947	11.947	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.006	0.005	22.158	0.252	0.252	0.000	0.000	0.000	0.000
24	A	27	HIS	0	-0.007	0.014	20.592	0.459	0.459	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.036	-0.023	21.509	-0.486	-0.486	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.889	-0.944	21.112	-13.234	-13.234	0.000	0.000	0.000	0.000
27	A	30	TYR	0	0.019	-0.010	15.854	-0.086	-0.086	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.057	-0.063	17.531	0.059	0.059	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.786	-0.880	22.125	-11.083	-11.083	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.808	0.881	22.456	12.981	12.981	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.004	0.014	27.189	0.251	0.251	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.021	-0.006	27.360	0.476	0.476	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.041	-0.008	23.977	-0.558	-0.558	0.000	0.000	0.000	0.000
34	A	37	MET	0	0.009	0.026	19.761	0.123	0.123	0.000	0.000	0.000	0.000
35	A	38	ASN	0	0.001	-0.002	25.457	0.216	0.216	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.062	-0.047	20.408	-0.590	-0.590	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.081	0.037	22.206	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.013	0.011	16.770	-0.298	-0.298	0.000	0.000	0.000	0.000
39	A	42	TYR	0	0.048	0.021	20.563	-0.270	-0.270	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.845	-0.914	22.976	-10.867	-10.867	0.000	0.000	0.000	0.000
41	A	44	HIS	0	-0.039	0.009	16.557	-0.843	-0.843	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.017	-0.024	19.085	-0.210	-0.210	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.810	0.894	20.144	10.905	10.905	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.011	0.012	23.399	0.304	0.304	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.020	-0.006	22.046	-0.546	-0.546	0.000	0.000	0.000	0.000
46	A	49	GLN	0	0.007	-0.007	20.972	-0.281	-0.281	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.028	0.022	22.760	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.010	0.001	22.443	0.110	0.110	0.000	0.000	0.000	0.000
49	A	52	PHE	0	0.005	-0.008	18.559	-0.371	-0.371	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.024	0.020	13.774	0.361	0.361	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.828	0.888	16.883	14.683	14.683	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.056	-0.043	16.211	-1.022	-1.022	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.736	-0.844	18.015	-12.204	-12.204	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.824	-0.904	20.416	-12.320	-12.320	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.054	0.015	20.326	-0.239	-0.239	0.000	0.000	0.000	0.000
56	A	59	TYR	0	0.009	0.008	15.120	-1.110	-1.110	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.048	-0.011	12.295	0.457	0.457	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.028	-0.026	12.442	-1.805	-1.805	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.062	-0.039	7.799	-1.836	-1.836	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.875	0.924	8.643	19.461	19.461	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.108	0.044	6.101	-4.062	-4.062	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.019	-0.010	5.588	-1.982	-1.982	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.058	0.031	6.709	1.126	1.126	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.931	0.957	7.964	19.765	19.765	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.056	0.028	10.559	0.782	0.782	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.004	0.011	8.834	1.065	1.065	0.000	0.000	0.000	0.000
67	A	70	HIS	0	0.008	-0.001	10.847	0.837	0.837	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.015	-0.010	13.252	0.935	0.935	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.013	0.007	14.146	0.891	0.891	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.040	0.012	14.854	0.624	0.624	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.006	0.022	16.144	0.328	0.328	0.000	0.000	0.000	0.000
72	A	75	SER	0	0.015	0.013	19.044	0.751	0.751	0.000	0.000	0.000	0.000
73	A	76	ILE	0	-0.059	-0.031	17.976	0.537	0.537	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.056	-0.029	16.482	0.337	0.337	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.010	0.005	20.436	0.129	0.129	0.000	0.000	0.000	0.000
76	A	79	GLY	0	-0.022	0.003	22.688	0.197	0.197	0.000	0.000	0.000	0.000
77	A	80	TYR	0	-0.013	0.004	21.036	0.191	0.191	0.000	0.000	0.000	0.000
78	A	81	SER	0	0.011	0.000	22.227	-0.197	-0.197	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.060	-0.034	18.802	-0.110	-0.110	0.000	0.000	0.000	0.000
80	A	83	TYR	0	0.002	-0.009	14.339	-0.185	-0.185	0.000	0.000	0.000	0.000
81	A	84	TYR	0	0.005	0.003	12.596	-0.293	-0.293	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.026	0.017	7.879	0.309	0.309	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.053	-0.054	8.059	-1.803	-1.803	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.001	-0.001	2.437	-2.078	-1.293	1.273	-0.438	-1.620	-0.001
85	A	88	ILE	0	-0.026	-0.031	3.655	-2.962	-2.130	0.013	-0.234	-0.611	-0.001
86	A	89	ALA	0	0.000	0.007	2.306	-13.776	-11.284	6.109	-3.837	-4.764	-0.026
87	A	90	THR	0	0.006	0.007	2.475	5.627	5.864	0.348	0.490	-1.075	-0.001
88	A	91	ALA	0	-0.006	-0.017	5.151	-1.143	-1.059	-0.001	-0.003	-0.080	0.000
89	A	92	PRO	0	0.053	0.028	8.564	0.613	0.613	0.000	0.000	0.000	0.000
90	A	93	ASN	0	0.061	0.043	10.411	0.022	0.022	0.000	0.000	0.000	0.000
91	A	94	MET	0	-0.064	-0.011	6.637	1.064	1.064	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.092	0.040	10.757	-0.122	-0.122	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.032	-0.029	10.797	-0.356	-0.356	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.019	0.001	12.103	1.017	1.017	0.000	0.000	0.000	0.000
95	A	98	ASN	0	-0.011	-0.015	14.648	1.298	1.298	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.860	-0.915	13.450	-17.059	-17.059	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.019	-0.005	15.916	0.650	0.650	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.006	0.015	18.381	0.657	0.657	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.082	0.047	19.683	0.646	0.646	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.031	-0.033	21.216	-0.215	-0.215	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.077	-0.054	23.499	0.394	0.394	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.053	-0.031	18.360	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.031	0.009	20.909	0.222	0.222	0.000	0.000	0.000	0.000
104	A	107	HIS	1	0.790	0.903	19.532	12.896	12.896	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.075	0.044	18.377	-0.803	-0.803	0.000	0.000	0.000	0.000
106	A	109	TYR	0	0.040	0.003	17.261	-0.571	-0.571	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.890	-0.941	16.034	-15.007	-15.007	0.000	0.000	0.000	0.000
108	A	111	GLN	0	-0.090	-0.040	12.276	-1.519	-1.519	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.766	-0.820	11.337	-18.473	-18.473	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.025	0.014	7.593	0.268	0.268	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.034	-0.029	10.236	-1.452	-1.452	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.006	-0.004	10.445	-0.337	-0.337	0.000	0.000	0.000	0.000
113	A	116	LEU	0	0.021	0.010	12.254	0.909	0.909	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.022	-0.010	15.738	-0.417	-0.417	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.004	0.004	14.743	0.447	0.447	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.076	-0.036	8.754	-1.270	-1.270	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.046	0.033	11.322	0.589	0.589	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.048	-0.003	10.806	-2.416	-2.416	0.000	0.000	0.000	0.000
119	A	122	SER	0	0.003	0.003	10.160	-1.197	-1.197	0.000	0.000	0.000	0.000
120	A	123	GLN	0	-0.048	-0.019	6.865	0.060	0.060	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.016	0.000	5.766	-6.526	-6.526	0.000	0.000	0.000	0.000
122	A	125	TYR	0	0.023	0.005	2.340	-6.731	-4.819	5.636	-2.445	-5.103	-0.025
123	A	126	GLY	0	0.037	0.006	4.724	3.715	3.799	-0.001	-0.006	-0.077	0.000
124	A	127	TRP	0	0.012	0.011	7.401	-1.282	-1.282	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.012	0.027	6.847	-1.109	-1.109	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.942	0.971	11.518	15.386	15.386	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.019	-0.002	14.028	-0.201	-0.201	0.000	0.000	0.000	0.000
128	A	131	ASN	0	0.008	-0.010	16.543	0.512	0.512	0.000	0.000	0.000	0.000
129	A	132	PHE	0	0.059	0.010	20.309	0.119	0.119	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.022	0.018	19.272	0.274	0.274	0.000	0.000	0.000	0.000
131	A	134	VAL	0	0.000	0.006	18.597	-0.507	-0.507	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.057	-0.037	12.051	-0.217	-0.217	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.804	-0.854	15.505	-16.421	-16.421	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.913	-0.971	13.141	-17.713	-17.713	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.805	0.878	12.750	16.433	16.433	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.060	-0.029	5.750	-0.466	-0.466	0.000	0.000	0.000	0.000
137	A	140	HIS	0	-0.044	-0.016	10.407	1.681	1.681	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.960	0.967	6.206	29.716	29.716	0.000	0.000	0.000	0.000
139	A	142	ASN	0	0.004	0.005	7.615	5.695	5.695	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.952	0.965	8.425	16.434	16.434	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.833	-0.905	11.009	-19.249	-19.249	0.000	0.000	0.000	0.000
142	A	145	TYR	0	-0.029	0.005	1.999	-18.668	-17.811	5.565	-2.785	-3.637	-0.036
143	A	146	ARG	1	0.772	0.849	7.432	23.549	23.549	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.791	-0.890	3.882	-53.304	-52.963	-0.001	-0.138	-0.201	-0.001
145	A	148	ARG	1	0.957	0.966	5.730	19.547	19.547	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.008	-0.003	8.552	0.866	0.866	0.000	0.000	0.000	0.000
147	A	150	TYR	0	0.048	0.000	4.105	1.421	1.548	-0.001	-0.011	-0.116	0.000
148	A	151	ARG	1	0.827	0.927	4.004	28.327	28.536	-0.001	-0.042	-0.166	0.000
149	A	152	ASN	0	-0.016	-0.013	4.951	-0.365	-0.323	-0.001	0.000	-0.040	0.000
150	A	153	LEU	0	-0.047	0.003	6.172	4.012	4.012	0.000	0.000	0.000	0.000
151	A	154	ASN	0	0.032	0.004	6.530	-4.982	-4.982	0.000	0.000	0.000	0.000
152	A	155	ILE	0	-0.003	-0.006	5.409	0.192	0.192	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.007	0.013	8.718	0.787	0.787	0.000	0.000	0.000	0.000
154	A	157	PRO	0	0.011	0.008	12.541	-0.174	-0.174	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.055	0.002	14.323	0.448	0.448	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.916	-0.957	16.495	-13.052	-13.052	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.884	-0.920	17.327	-14.538	-14.538	0.000	0.000	0.000	0.000
158	A	161	GLY	0	-0.047	-0.032	17.943	-0.045	-0.045	0.000	0.000	0.000	0.000
159	A	162	TYR	0	-0.003	0.012	18.809	0.355	0.355	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.924	0.950	20.660	13.868	13.868	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.085	-0.047	19.120	0.213	0.213	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.022	-0.006	21.381	-0.171	-0.171	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.025	0.000	22.397	-0.108	-0.108	0.000	0.000	0.000	0.000
164	A	167	PHE	0	-0.013	0.004	23.858	0.164	0.164	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.077	0.044	27.375	0.080	0.080	0.000	0.000	0.000	0.000
166	A	169	PRO	0	0.075	0.018	30.972	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.945	-0.964	33.655	-8.276	-8.276	0.000	0.000	0.000	0.000
168	A	171	HIS	0	0.023	0.014	28.042	0.242	0.242	0.000	0.000	0.000	0.000
169	A	172	GLN	0	0.032	0.019	31.166	-0.151	-0.151	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.069	0.040	27.218	0.074	0.074	0.000	0.000	0.000	0.000
171	A	174	TRP	0	-0.060	-0.040	25.873	-0.201	-0.201	0.000	0.000	0.000	0.000
172	A	175	ARG	1	0.774	0.872	30.766	8.716	8.716	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.857	-0.902	29.073	-9.315	-9.315	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.859	-0.879	28.149	-9.908	-9.908	0.000	0.000	0.000	0.000
175	A	178	PRO	0	0.014	-0.008	23.259	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	179	TRP	0	-0.041	-0.048	22.388	-0.091	-0.091	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.012	0.000	26.677	0.027	0.027	0.000	0.000	0.000	0.000
178	A	181	HIS	0	-0.087	-0.055	28.008	0.205	0.205	0.000	0.000	0.000	0.000
179	A	182	HIS	0	-0.098	-0.062	24.876	-0.333	-0.333	0.000	0.000	0.000	0.000
180	A	183	ALA	0	-0.009	0.001	27.387	-0.266	-0.266	0.000	0.000	0.000	0.000
181	A	184	PRO	0	0.005	0.011	27.537	0.188	0.188	0.000	0.000	0.000	0.000
182	A	185	GLN	0	-0.011	-0.008	30.206	0.490	0.490	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.006	0.002	33.913	0.032	0.032	0.000	0.000	0.000	0.000
184	A	187	CYS	0	-0.077	0.022	31.218	-0.261	-0.261	0.000	0.000	0.000	0.000
185	A	188	GLY	0	-0.001	0.003	33.297	0.038	0.038	0.000	0.000	0.000	0.000
186	A	196	GLY	0	0.003	-0.014	38.313	0.053	0.053	0.000	0.000	0.000	0.000
187	A	197	ASP	-1	-0.846	-0.928	35.179	-8.929	-8.929	0.000	0.000	0.000	0.000
188	A	198	THR	0	0.034	0.017	34.623	-0.178	-0.178	0.000	0.000	0.000	0.000
189	A	200	ASN	0	-0.020	-0.048	30.372	-0.656	-0.656	0.000	0.000	0.000	0.000
190	A	201	GLU	-1	-0.965	-0.984	30.071	-9.247	-9.247	0.000	0.000	0.000	0.000
191	A	202	GLU	-1	-0.810	-0.915	30.632	-10.112	-10.112	0.000	0.000	0.000	0.000
192	A	203	THR	0	-0.026	-0.002	25.282	-0.459	-0.459	0.000	0.000	0.000	0.000
193	A	204	GLN	0	0.034	0.033	25.839	-0.802	-0.802	0.000	0.000	0.000	0.000
194	A	205	ASN	0	-0.044	-0.014	26.365	-0.548	-0.548	0.000	0.000	0.000	0.000
195	A	206	LEU	0	0.035	0.013	25.261	-0.406	-0.406	0.000	0.000	0.000	0.000
196	A	207	SER	0	-0.026	-0.029	21.980	-0.746	-0.746	0.000	0.000	0.000	0.000
197	A	208	THR	0	-0.061	-0.050	21.868	-0.734	-0.734	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.011	-0.001	23.733	-0.343	-0.343	0.000	0.000	0.000	0.000
199	A	210	TYR	0	0.022	0.005	15.241	-0.155	-0.155	0.000	0.000	0.000	0.000
200	A	211	LEU	0	-0.028	0.001	17.834	-0.861	-0.861	0.000	0.000	0.000	0.000
201	A	212	ARG	1	0.884	0.924	19.632	11.575	11.575	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.912	-0.944	20.444	-13.907	-13.907	0.000	0.000	0.000	0.000
203	A	214	TYR	0	-0.021	-0.024	10.822	-0.819	-0.819	0.000	0.000	0.000	0.000
204	A	215	GLN	0	0.026	0.004	16.268	0.013	0.013	0.000	0.000	0.000	0.000
205	A	216	SER	0	-0.003	0.007	18.263	-0.055	-0.055	0.000	0.000	0.000	0.000
206	A	217	LYS	1	0.921	0.959	14.833	17.135	17.135	0.000	0.000	0.000	0.000
207	A	218	VAL	0	0.024	0.014	13.044	-0.496	-0.496	0.000	0.000	0.000	0.000
208	A	219	LYS	1	0.934	0.986	15.097	13.814	13.814	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.952	0.976	17.563	15.231	15.231	0.000	0.000	0.000	0.000
210	A	221	GLN	0	-0.037	0.007	12.320	-0.340	-0.340	0.000	0.000	0.000	0.000
211	A	222	ILE	0	0.012	-0.012	14.114	0.302	0.302	0.000	0.000	0.000	0.000
212	A	223	PHE	0	0.003	-0.007	16.424	0.549	0.549	0.000	0.000	0.000	0.000
213	A	224	SER	0	-0.010	-0.021	18.454	0.981	0.981	0.000	0.000	0.000	0.000
214	A	225	ASP	-1	-0.837	-0.869	16.205	-18.182	-18.182	0.000	0.000	0.000	0.000
215	A	226	TYR	0	-0.054	-0.031	19.395	0.260	0.260	0.000	0.000	0.000	0.000
216	A	227	GLN	0	-0.075	-0.026	22.739	0.581	0.581	0.000	0.000	0.000	0.000
217	A	228	SER	0	0.005	0.001	24.678	-0.176	-0.176	0.000	0.000	0.000	0.000
218	A	229	GLU	-1	-0.900	-0.943	26.823	-10.822	-10.822	0.000	0.000	0.000	0.000
219	A	230	VAL	0	-0.043	-0.026	29.391	0.219	0.219	0.000	0.000	0.000	0.000
220	A	231	ASP	-1	-0.849	-0.913	33.176	-8.238	-8.238	0.000	0.000	0.000	0.000
221	A	232	ILE	0	-0.019	-0.039	34.579	0.231	0.231	0.000	0.000	0.000	0.000
222	A	233	TYR	0	0.023	0.004	37.896	0.238	0.238	0.000	0.000	0.000	0.000
223	A	234	ASN	0	-0.033	-0.002	39.396	0.338	0.338	0.000	0.000	0.000	0.000
224	A	235	ARG	1	0.914	0.967	35.539	8.571	8.571	0.000	0.000	0.000	0.000
225	A	236	ILE	0	-0.045	-0.006	40.745	0.170	0.170	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ARG)