FMO DATABASE

FMODB ID: 145ZZ

Calculation Name: 1LT4-A-Xray372

Preferred Name:

Target Type:

Ligand Name: beta-d-glucopyranose

ligand 3-letter code: BGC

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:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2886104.311729
FMO2-HF: Nuclear repulsion	2794143.157903
FMO2-HF: Total energy	-91961.153826
FMO2-MP2: Total energy	-92231.971114

3D Structure

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.
-28.178	-15.208	13.522	-8.889	-17.602	-0.061

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 : 0.908 / q_NPA : 0.955

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	-0.028	-0.017	2.914	-5.715	-1.798	0.471	-1.760	-2.629	0.000
4	A	7	ARG	1	0.819	0.892	5.843	21.896	21.896	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.037	0.003	9.350	-0.408	-0.408	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.767	-0.906	12.296	-17.422	-17.422	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.038	0.015	14.711	-0.350	-0.350	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.863	0.962	16.207	16.931	16.931	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.035	0.043	16.007	-1.428	-1.428	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.025	-0.002	14.106	0.177	0.177	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.872	-0.941	15.710	-15.016	-15.016	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.900	-0.945	18.828	-13.818	-13.818	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.016	-0.012	12.965	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.886	0.946	16.420	17.131	17.131	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.890	0.946	17.271	13.594	13.594	0.000	0.000	0.000	0.000
16	A	19	SER	0	0.020	0.029	18.329	0.635	0.635	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.002	0.010	17.175	0.167	0.167	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.002	-0.023	13.746	-1.261	-1.261	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.065	-0.020	10.543	1.020	1.020	0.000	0.000	0.000	0.000
20	A	23	MET	0	-0.011	0.022	14.484	-0.502	-0.502	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.054	0.007	17.163	-0.185	-0.185	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.904	0.949	18.851	11.875	11.875	0.000	0.000	0.000	0.000
23	A	26	GLY	0	-0.014	-0.003	22.160	0.267	0.267	0.000	0.000	0.000	0.000
24	A	27	HIS	0	-0.007	0.016	20.101	0.528	0.528	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.013	-0.018	21.756	-0.557	-0.557	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.895	-0.948	21.412	-13.001	-13.001	0.000	0.000	0.000	0.000
27	A	30	TYR	0	0.025	-0.002	15.237	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.076	-0.075	17.189	0.026	0.026	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.843	-0.913	21.861	-11.025	-11.025	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.824	0.884	21.982	12.827	12.827	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.009	0.019	27.044	0.238	0.238	0.000	0.000	0.000	0.000
32	A	35	THR	0	0.003	0.019	27.443	0.469	0.469	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.016	-0.016	23.946	-0.431	-0.431	0.000	0.000	0.000	0.000
34	A	37	MET	0	0.005	0.011	20.152	0.052	0.052	0.000	0.000	0.000	0.000
35	A	38	ASN	0	0.003	0.013	25.477	0.264	0.264	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.087	-0.059	20.463	-0.579	-0.579	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.078	0.033	22.244	0.085	0.085	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.019	0.017	16.812	-0.290	-0.290	0.000	0.000	0.000	0.000
39	A	42	TYR	0	0.026	0.010	20.588	-0.251	-0.251	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.918	-0.955	23.012	-10.835	-10.835	0.000	0.000	0.000	0.000
41	A	44	HIS	0	-0.043	-0.011	16.679	-0.841	-0.841	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.001	-0.019	19.038	-0.217	-0.217	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.863	0.936	20.191	10.876	10.876	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.028	0.021	23.452	0.295	0.295	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.027	-0.013	22.015	-0.542	-0.542	0.000	0.000	0.000	0.000
46	A	49	GLN	0	0.021	-0.004	21.079	-0.210	-0.210	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.020	0.020	22.716	-0.052	-0.052	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.003	-0.002	22.407	0.114	0.114	0.000	0.000	0.000	0.000
49	A	52	PHE	0	-0.013	-0.015	18.325	-0.419	-0.419	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.025	0.024	13.658	0.354	0.354	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.869	0.944	16.844	14.105	14.105	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.044	-0.036	16.223	-1.093	-1.093	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.795	-0.876	18.026	-12.156	-12.156	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.813	-0.906	20.442	-12.475	-12.475	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.054	0.013	20.353	-0.247	-0.247	0.000	0.000	0.000	0.000
56	A	59	TYR	0	0.011	0.004	15.263	-0.715	-0.715	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.041	-0.010	12.287	0.467	0.467	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.014	0.000	12.466	-1.839	-1.839	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.063	-0.031	7.845	-1.947	-1.947	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.932	0.961	8.582	19.658	19.658	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.110	0.042	6.008	-4.105	-4.105	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.008	-0.004	5.534	-1.839	-1.839	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.050	0.031	6.488	1.305	1.305	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.966	0.979	7.796	20.177	20.177	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.043	0.024	10.303	1.571	1.571	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.000	0.009	8.747	1.093	1.093	0.000	0.000	0.000	0.000
67	A	70	HIS	0	-0.020	-0.030	10.773	0.937	0.937	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.012	-0.008	13.178	0.984	0.984	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.005	0.005	14.100	0.919	0.919	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.035	0.008	14.789	0.644	0.644	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.027	0.027	16.085	0.438	0.438	0.000	0.000	0.000	0.000
72	A	75	SER	0	-0.031	-0.006	18.973	0.863	0.863	0.000	0.000	0.000	0.000
73	A	76	ILE	0	-0.024	-0.014	17.735	0.506	0.506	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.059	-0.036	16.486	0.340	0.340	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.004	0.001	20.390	0.139	0.139	0.000	0.000	0.000	0.000
76	A	79	GLY	0	-0.004	0.013	22.633	0.189	0.189	0.000	0.000	0.000	0.000
77	A	80	TYR	0	-0.017	0.003	20.989	0.215	0.215	0.000	0.000	0.000	0.000
78	A	81	SER	0	0.004	-0.006	22.189	-0.206	-0.206	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.038	-0.021	18.713	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	83	TYR	0	-0.007	-0.007	14.553	-0.210	-0.210	0.000	0.000	0.000	0.000
81	A	84	TYR	0	0.005	0.003	12.593	-0.080	-0.080	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.030	0.022	7.743	0.266	0.266	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.061	-0.068	8.064	-1.793	-1.793	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.006	-0.001	2.370	-1.968	-1.306	1.552	-0.456	-1.758	-0.001
85	A	88	ILE	0	-0.013	-0.023	3.685	-2.174	-1.424	0.010	-0.222	-0.539	-0.001
86	A	89	ALA	0	-0.007	0.003	2.112	-15.323	-13.297	6.673	-3.955	-4.743	-0.023
87	A	90	THR	0	0.011	0.013	2.562	7.151	7.187	0.293	0.610	-0.938	-0.002
88	A	91	ALA	0	0.000	-0.015	5.203	-0.782	-0.715	-0.001	-0.003	-0.063	0.000
89	A	92	PRO	0	0.053	0.027	8.579	0.498	0.498	0.000	0.000	0.000	0.000
90	A	93	ASN	0	0.052	0.040	10.483	0.166	0.166	0.000	0.000	0.000	0.000
91	A	94	MET	0	-0.065	-0.020	6.466	1.290	1.290	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.094	0.046	10.750	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	96	ASN	0	0.023	0.003	10.698	0.280	0.280	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.034	0.005	12.141	0.974	0.974	0.000	0.000	0.000	0.000
95	A	98	ASN	0	-0.005	-0.010	14.684	1.243	1.243	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.919	-0.950	13.681	-16.738	-16.738	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.031	-0.011	15.946	0.665	0.665	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.008	0.013	18.412	0.660	0.660	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.076	0.049	19.723	0.652	0.652	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.027	-0.031	21.265	-0.218	-0.218	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.032	-0.005	23.540	0.424	0.424	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.035	-0.021	18.325	-0.089	-0.089	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.035	0.008	21.212	0.198	0.198	0.000	0.000	0.000	0.000
104	A	107	HIS	1	0.818	0.926	19.505	12.991	12.991	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.064	0.035	18.449	-0.809	-0.809	0.000	0.000	0.000	0.000
106	A	109	TYR	0	0.039	0.004	17.288	-0.634	-0.634	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.954	-0.986	15.890	-15.195	-15.195	0.000	0.000	0.000	0.000
108	A	111	GLN	0	-0.069	-0.029	12.214	-1.462	-1.462	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.869	-0.930	11.412	-18.533	-18.533	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.005	0.005	7.604	0.238	0.238	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.024	-0.020	10.278	-1.422	-1.422	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.004	-0.005	10.561	-0.330	-0.330	0.000	0.000	0.000	0.000
113	A	116	LEU	0	0.012	0.016	12.291	0.863	0.863	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.007	-0.024	15.771	-0.365	-0.365	0.000	0.000	0.000	0.000
115	A	118	GLY	0	-0.012	0.000	14.749	0.448	0.448	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.078	-0.035	8.909	-1.168	-1.168	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.047	0.034	10.985	0.674	0.674	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.043	-0.005	10.913	-2.548	-2.548	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.020	-0.008	10.081	-2.005	-2.005	0.000	0.000	0.000	0.000
120	A	123	GLN	0	-0.005	-0.006	6.456	0.159	0.159	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.021	-0.004	5.727	-6.689	-6.689	0.000	0.000	0.000	0.000
122	A	125	TYR	0	0.013	0.002	2.903	-3.280	-0.960	2.690	-1.170	-3.841	-0.008
123	A	126	GLY	0	0.025	0.000	5.412	3.425	3.425	0.000	0.000	0.000	0.000
124	A	127	TRP	0	0.012	0.012	7.399	-1.316	-1.316	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.033	0.033	6.757	-1.220	-1.220	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.948	0.972	11.508	15.730	15.730	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.013	0.006	13.930	-0.255	-0.255	0.000	0.000	0.000	0.000
128	A	131	ASN	0	0.003	-0.013	16.510	0.693	0.693	0.000	0.000	0.000	0.000
129	A	132	PHE	0	0.045	0.006	20.275	0.117	0.117	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.021	0.016	19.226	0.257	0.257	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.006	0.003	18.537	-0.546	-0.546	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.051	-0.034	11.878	-0.213	-0.213	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.852	-0.909	15.462	-16.636	-16.636	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.952	-0.987	12.940	-17.897	-17.897	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.882	0.950	12.585	16.463	16.463	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.076	-0.034	5.842	-0.417	-0.417	0.000	0.000	0.000	0.000
137	A	140	HIS	0	-0.053	-0.027	10.404	1.773	1.773	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.979	0.972	6.315	29.631	29.631	0.000	0.000	0.000	0.000
139	A	142	ASN	0	-0.020	0.001	8.526	5.191	5.191	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.942	0.957	9.287	16.585	16.585	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.887	-0.955	11.620	-18.810	-18.810	0.000	0.000	0.000	0.000
142	A	145	TYR	0	-0.011	0.026	2.254	-15.148	-12.304	1.837	-1.902	-2.779	-0.026
143	A	146	ARG	1	0.815	0.900	7.553	23.715	23.715	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.812	-0.922	4.347	-47.899	-47.787	-0.001	-0.015	-0.096	0.000
145	A	148	ARG	1	0.952	0.960	6.196	19.496	19.496	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.019	-0.002	8.817	0.964	0.964	0.000	0.000	0.000	0.000
147	A	150	TYR	0	0.046	-0.002	4.072	1.423	1.536	-0.001	-0.011	-0.100	0.000
148	A	151	ARG	1	0.821	0.936	4.684	27.924	28.047	-0.001	-0.005	-0.116	0.000
149	A	152	ASN	0	0.007	-0.004	5.558	-0.847	-0.847	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.061	-0.005	6.764	3.572	3.572	0.000	0.000	0.000	0.000
151	A	154	ASN	0	0.041	-0.005	6.723	-4.830	-4.830	0.000	0.000	0.000	0.000
152	A	155	ILE	0	-0.024	-0.002	5.731	0.112	0.112	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.003	0.010	8.700	0.746	0.746	0.000	0.000	0.000	0.000
154	A	157	PRO	0	0.005	0.008	12.523	-0.263	-0.263	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.056	0.003	14.318	0.450	0.450	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.917	-0.957	16.506	-12.758	-12.758	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.951	-0.960	17.179	-14.794	-14.794	0.000	0.000	0.000	0.000
158	A	161	GLY	0	-0.051	-0.045	17.951	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	162	TYR	0	0.009	0.020	18.813	0.356	0.356	0.000	0.000	0.000	0.000
160	A	163	ARG	1	1.005	1.000	21.204	13.375	13.375	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.096	-0.049	19.388	0.225	0.225	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.012	0.001	21.404	-0.165	-0.165	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.019	-0.003	22.418	-0.114	-0.114	0.000	0.000	0.000	0.000
164	A	167	PHE	0	-0.004	0.006	24.114	0.152	0.152	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.069	0.042	27.405	0.093	0.093	0.000	0.000	0.000	0.000
166	A	169	PRO	0	0.095	0.024	31.001	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.970	-0.968	33.679	-8.194	-8.194	0.000	0.000	0.000	0.000
168	A	171	HIS	0	0.019	0.011	28.459	0.196	0.196	0.000	0.000	0.000	0.000
169	A	172	GLN	0	0.048	0.029	31.221	-0.198	-0.198	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.070	0.039	27.271	0.075	0.075	0.000	0.000	0.000	0.000
171	A	174	TRP	0	-0.052	-0.034	26.036	-0.171	-0.171	0.000	0.000	0.000	0.000
172	A	175	ARG	1	0.762	0.859	30.792	8.758	8.758	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.901	-0.953	29.209	-9.191	-9.191	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.928	-0.927	28.238	-9.765	-9.765	0.000	0.000	0.000	0.000
175	A	178	PRO	0	0.014	-0.010	23.347	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	179	TRP	0	-0.034	-0.039	22.560	-0.065	-0.065	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.007	-0.005	26.698	0.029	0.029	0.000	0.000	0.000	0.000
178	A	181	HIS	0	-0.043	-0.019	27.994	0.191	0.191	0.000	0.000	0.000	0.000
179	A	182	HIS	0	-0.084	-0.046	24.654	-0.330	-0.330	0.000	0.000	0.000	0.000
180	A	183	ALA	0	-0.006	0.003	27.389	-0.259	-0.259	0.000	0.000	0.000	0.000
181	A	184	PRO	0	0.005	0.009	27.674	0.193	0.193	0.000	0.000	0.000	0.000
182	A	185	GLN	0	-0.006	-0.009	30.208	0.537	0.537	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.013	0.006	33.912	0.030	0.030	0.000	0.000	0.000	0.000
184	A	187	CYS	0	-0.078	0.014	31.241	-0.270	-0.270	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.001	0.004	33.311	0.044	0.044	0.000	0.000	0.000	0.000
186	A	196	GLY	0	0.010	-0.012	38.281	0.058	0.058	0.000	0.000	0.000	0.000
187	A	197	ASP	-1	-0.883	-0.954	35.490	-8.852	-8.852	0.000	0.000	0.000	0.000
188	A	198	THR	0	0.040	0.017	34.655	-0.177	-0.177	0.000	0.000	0.000	0.000
189	A	200	ASN	0	0.006	-0.016	30.535	-0.652	-0.652	0.000	0.000	0.000	0.000
190	A	201	GLU	-1	-0.966	-0.991	30.121	-9.287	-9.287	0.000	0.000	0.000	0.000
191	A	202	GLU	-1	-0.852	-0.935	30.684	-9.947	-9.947	0.000	0.000	0.000	0.000
192	A	203	THR	0	-0.028	-0.001	25.136	-0.462	-0.462	0.000	0.000	0.000	0.000
193	A	204	GLN	0	0.029	0.028	25.891	-0.672	-0.672	0.000	0.000	0.000	0.000
194	A	205	ASN	0	-0.024	-0.007	26.408	-0.552	-0.552	0.000	0.000	0.000	0.000
195	A	206	LEU	0	0.031	0.006	25.210	-0.403	-0.403	0.000	0.000	0.000	0.000
196	A	207	SER	0	-0.008	-0.014	22.148	-0.752	-0.752	0.000	0.000	0.000	0.000
197	A	208	THR	0	-0.061	-0.039	21.913	-0.726	-0.726	0.000	0.000	0.000	0.000
198	A	209	ILE	0	0.005	0.007	23.771	-0.321	-0.321	0.000	0.000	0.000	0.000
199	A	210	TYR	0	0.017	0.005	15.226	-0.080	-0.080	0.000	0.000	0.000	0.000
200	A	211	LEU	0	-0.026	-0.004	17.983	-0.792	-0.792	0.000	0.000	0.000	0.000
201	A	212	ARG	1	0.881	0.944	19.312	11.673	11.673	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.917	-0.949	20.693	-13.404	-13.404	0.000	0.000	0.000	0.000
203	A	214	TYR	0	-0.001	0.000	10.732	-0.920	-0.920	0.000	0.000	0.000	0.000
204	A	215	GLN	0	0.042	0.014	16.119	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	216	SER	0	0.002	0.009	18.015	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	217	LYS	1	0.910	0.956	14.695	17.259	17.259	0.000	0.000	0.000	0.000
207	A	218	VAL	0	0.035	0.020	12.753	-0.453	-0.453	0.000	0.000	0.000	0.000
208	A	219	LYS	1	0.945	0.985	14.847	13.521	13.521	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.962	0.979	17.494	15.017	15.017	0.000	0.000	0.000	0.000
210	A	221	GLN	0	-0.059	0.004	12.235	-0.586	-0.586	0.000	0.000	0.000	0.000
211	A	222	ILE	0	-0.010	-0.027	14.011	0.214	0.214	0.000	0.000	0.000	0.000
212	A	223	PHE	0	0.010	0.000	16.366	0.480	0.480	0.000	0.000	0.000	0.000
213	A	224	SER	0	-0.013	-0.026	18.504	0.931	0.931	0.000	0.000	0.000	0.000
214	A	225	ASP	-1	-0.840	-0.903	16.709	-17.603	-17.603	0.000	0.000	0.000	0.000
215	A	226	TYR	0	-0.072	-0.038	19.772	0.200	0.200	0.000	0.000	0.000	0.000
216	A	227	GLN	0	-0.066	-0.006	23.010	0.487	0.487	0.000	0.000	0.000	0.000
217	A	228	SER	0	-0.023	-0.011	25.042	-0.166	-0.166	0.000	0.000	0.000	0.000
218	A	229	GLU	-1	-0.893	-0.958	26.686	-10.812	-10.812	0.000	0.000	0.000	0.000
219	A	230	VAL	0	-0.031	-0.018	29.824	0.213	0.213	0.000	0.000	0.000	0.000
220	A	231	ASP	-1	-0.875	-0.929	33.599	-8.198	-8.198	0.000	0.000	0.000	0.000
221	A	232	ILE	0	-0.013	-0.034	35.030	0.227	0.227	0.000	0.000	0.000	0.000
222	A	233	TYR	0	0.027	0.002	38.253	0.234	0.234	0.000	0.000	0.000	0.000
223	A	234	ASN	0	-0.018	0.004	39.878	0.368	0.368	0.000	0.000	0.000	0.000
224	A	235	ARG	1	0.912	0.975	35.524	8.483	8.483	0.000	0.000	0.000	0.000
225	A	236	ILE	0	-0.049	-0.014	40.966	0.194	0.194	0.000	0.000	0.000	0.000

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