FMO DATABASE

FMODB ID: 2J45R

Calculation Name: 5TCB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TCB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HZE4

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3253166.706536
FMO2-HF: Nuclear repulsion	3157158.368962
FMO2-HF: Total energy	-96008.337574
FMO2-MP2: Total energy	-96295.47072

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:48:GLY)

Summations of interaction energy for fragment #1(A:48:GLY)

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.
-3.481	-0.724	3.64	-3.15	-3.247	-0.006

Interaction energy analysis for fragmet #1(A:48:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.002

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	50	SER	0	0.028	-0.005	3.805	-0.141	1.266	-0.013	-0.783	-0.611	0.003
4	A	51	SER	0	-0.009	-0.013	6.772	0.858	0.858	0.000	0.000	0.000	0.000
5	A	52	VAL	0	-0.007	0.000	7.850	-0.308	-0.308	0.000	0.000	0.000	0.000
6	A	53	ALA	0	0.032	0.019	9.797	0.152	0.152	0.000	0.000	0.000	0.000
7	A	54	PHE	0	0.002	-0.006	10.977	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	55	TRP	0	-0.013	-0.012	15.102	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	56	TYR	0	0.039	-0.001	16.244	0.006	0.006	0.000	0.000	0.000	0.000
10	A	57	ALA	0	0.007	0.015	20.597	0.026	0.026	0.000	0.000	0.000	0.000
11	A	58	GLU	-1	-0.823	-0.904	23.344	-0.103	-0.103	0.000	0.000	0.000	0.000
12	A	59	ARG	1	0.769	0.859	25.332	0.106	0.106	0.000	0.000	0.000	0.000
13	A	60	PRO	0	0.069	0.049	20.480	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	61	PRO	0	-0.007	0.001	21.248	0.004	0.004	0.000	0.000	0.000	0.000
15	A	62	LEU	0	0.040	0.012	19.887	-0.043	-0.043	0.000	0.000	0.000	0.000
16	A	63	ALA	0	0.018	0.011	19.399	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	64	GLU	-1	-0.862	-0.928	19.830	-0.371	-0.371	0.000	0.000	0.000	0.000
18	A	65	LEU	0	-0.025	-0.027	16.347	-0.067	-0.067	0.000	0.000	0.000	0.000
19	A	66	SER	0	-0.069	-0.046	15.037	-0.103	-0.103	0.000	0.000	0.000	0.000
20	A	67	GLN	0	-0.034	-0.015	15.018	-0.077	-0.077	0.000	0.000	0.000	0.000
21	A	68	PHE	0	-0.074	-0.021	11.671	-0.078	-0.078	0.000	0.000	0.000	0.000
22	A	69	ASP	-1	-0.806	-0.868	6.587	-4.178	-4.178	0.000	0.000	0.000	0.000
23	A	70	TRP	0	-0.021	-0.023	2.456	-0.195	0.327	1.606	-1.037	-1.091	-0.006
24	A	71	VAL	0	0.035	0.017	8.401	0.104	0.104	0.000	0.000	0.000	0.000
25	A	72	VAL	0	-0.025	0.002	10.777	0.093	0.093	0.000	0.000	0.000	0.000
26	A	73	LEU	0	0.011	0.001	13.064	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	74	GLU	-1	-0.777	-0.879	16.704	0.018	0.018	0.000	0.000	0.000	0.000
28	A	75	ALA	0	-0.007	-0.014	19.056	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	76	ALA	0	-0.090	-0.050	20.558	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	77	HIS	0	-0.024	-0.011	22.928	0.004	0.004	0.000	0.000	0.000	0.000
31	A	78	LEU	0	-0.009	0.015	18.842	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	79	LYS	1	0.825	0.898	22.954	0.113	0.113	0.000	0.000	0.000	0.000
33	A	80	PRO	0	0.054	0.009	21.875	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	81	ALA	0	-0.010	-0.003	21.750	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	82	ASP	-1	-0.781	-0.875	21.531	-0.190	-0.190	0.000	0.000	0.000	0.000
36	A	83	VAL	0	-0.022	-0.010	16.458	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	84	GLY	0	-0.044	-0.030	17.344	-0.041	-0.041	0.000	0.000	0.000	0.000
38	A	85	TYR	0	0.074	0.040	18.954	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	86	LEU	0	-0.004	-0.008	15.142	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	87	LYS	1	0.826	0.909	13.670	0.134	0.134	0.000	0.000	0.000	0.000
41	A	88	GLU	-1	-1.004	-0.994	15.393	-0.303	-0.303	0.000	0.000	0.000	0.000
42	A	89	GLN	0	-0.062	-0.033	16.979	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	90	GLY	0	-0.034	-0.001	13.610	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	91	SER	0	-0.042	-0.010	11.275	-0.187	-0.187	0.000	0.000	0.000	0.000
45	A	92	THR	0	-0.033	-0.021	7.188	0.223	0.223	0.000	0.000	0.000	0.000
46	A	93	PRO	0	-0.038	-0.010	9.906	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	94	PHE	0	-0.022	-0.033	6.113	0.163	0.163	0.000	0.000	0.000	0.000
48	A	95	ALA	0	-0.018	-0.008	12.092	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	96	TYR	0	-0.036	-0.040	14.968	0.064	0.064	0.000	0.000	0.000	0.000
50	A	97	LEU	0	-0.044	-0.029	16.592	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	98	SER	0	0.058	0.054	17.811	0.045	0.045	0.000	0.000	0.000	0.000
52	A	99	VAL	0	-0.007	-0.012	17.892	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	100	GLY	0	0.031	0.008	20.895	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	101	GLU	-1	-0.861	-0.886	23.489	0.080	0.080	0.000	0.000	0.000	0.000
55	A	102	PHE	0	-0.031	-0.009	24.710	0.001	0.001	0.000	0.000	0.000	0.000
56	A	103	ASP	-1	-0.849	-0.922	24.619	0.044	0.044	0.000	0.000	0.000	0.000
57	A	104	GLY	0	-0.015	-0.025	27.707	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	105	ASP	-1	-0.796	-0.896	31.250	0.019	0.019	0.000	0.000	0.000	0.000
59	A	106	ALA	0	-0.017	-0.010	34.902	0.005	0.005	0.000	0.000	0.000	0.000
60	A	107	ALA	0	-0.029	-0.023	37.117	0.003	0.003	0.000	0.000	0.000	0.000
61	A	108	ALA	0	0.007	0.009	32.813	0.001	0.001	0.000	0.000	0.000	0.000
62	A	109	ILE	0	0.008	0.001	31.845	0.004	0.004	0.000	0.000	0.000	0.000
63	A	110	ALA	0	-0.066	-0.028	34.048	0.005	0.005	0.000	0.000	0.000	0.000
64	A	111	ASP	-1	-0.951	-0.968	35.956	0.024	0.024	0.000	0.000	0.000	0.000
65	A	112	SER	0	-0.038	-0.020	31.797	0.004	0.004	0.000	0.000	0.000	0.000
66	A	113	GLY	0	-0.013	-0.002	33.475	0.005	0.005	0.000	0.000	0.000	0.000
67	A	114	LEU	0	-0.025	-0.019	29.286	0.009	0.009	0.000	0.000	0.000	0.000
68	A	115	ALA	0	0.039	0.022	33.364	0.005	0.005	0.000	0.000	0.000	0.000
69	A	116	ARG	1	0.899	0.941	36.013	-0.084	-0.084	0.000	0.000	0.000	0.000
70	A	117	GLY	0	-0.002	-0.001	32.263	0.003	0.003	0.000	0.000	0.000	0.000
71	A	118	LYS	1	0.923	0.974	31.926	-0.049	-0.049	0.000	0.000	0.000	0.000
72	A	119	SER	0	-0.031	-0.010	31.782	0.001	0.001	0.000	0.000	0.000	0.000
73	A	120	ALA	0	-0.051	-0.025	33.659	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	121	VAL	0	-0.012	-0.001	31.318	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	122	ARG	1	0.816	0.889	33.567	-0.096	-0.096	0.000	0.000	0.000	0.000
76	A	123	ASN	0	-0.034	-0.018	32.627	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	124	GLN	0	0.027	0.024	31.684	0.009	0.009	0.000	0.000	0.000	0.000
78	A	125	ALA	0	0.053	0.033	29.189	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	126	TRP	0	0.045	0.003	31.264	0.004	0.004	0.000	0.000	0.000	0.000
80	A	127	ASN	0	-0.064	-0.033	30.133	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	128	SER	0	0.043	0.003	26.823	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	129	GLN	0	-0.090	-0.048	29.414	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	130	VAL	0	0.063	0.031	27.715	0.006	0.006	0.000	0.000	0.000	0.000
84	A	131	MET	0	-0.051	-0.006	27.123	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	132	ASP	-1	-0.821	-0.900	28.187	0.152	0.152	0.000	0.000	0.000	0.000
86	A	133	LEU	0	0.021	0.007	23.261	0.001	0.001	0.000	0.000	0.000	0.000
87	A	134	ALA	0	-0.032	-0.020	26.935	0.016	0.016	0.000	0.000	0.000	0.000
88	A	135	ALA	0	-0.023	0.005	29.620	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	136	PRO	0	-0.006	-0.016	29.684	0.006	0.006	0.000	0.000	0.000	0.000
90	A	137	SER	0	-0.003	-0.006	30.050	0.006	0.006	0.000	0.000	0.000	0.000
91	A	138	TRP	0	0.048	0.029	24.322	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	139	ARG	1	0.859	0.915	25.218	-0.226	-0.226	0.000	0.000	0.000	0.000
93	A	140	ALA	0	-0.018	-0.015	25.237	0.008	0.008	0.000	0.000	0.000	0.000
94	A	141	HIS	0	0.020	0.015	25.740	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	142	LEU	0	0.011	0.013	21.617	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	143	LEU	0	-0.018	0.000	21.166	0.006	0.006	0.000	0.000	0.000	0.000
97	A	144	LYS	1	0.861	0.923	22.728	-0.070	-0.070	0.000	0.000	0.000	0.000
98	A	145	ARG	1	0.924	0.963	21.025	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	146	ALA	0	0.042	0.023	18.395	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	147	ALA	0	0.031	0.018	19.364	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	148	GLU	-1	-0.850	-0.903	21.761	0.035	0.035	0.000	0.000	0.000	0.000
102	A	149	LEU	0	-0.004	0.001	17.769	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	150	ARG	1	0.877	0.893	17.494	-0.176	-0.176	0.000	0.000	0.000	0.000
104	A	151	LYS	1	0.761	0.862	18.507	-0.079	-0.079	0.000	0.000	0.000	0.000
105	A	152	GLN	0	-0.042	-0.017	20.400	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	153	GLY	0	-0.026	0.007	18.181	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	154	TYR	0	0.034	0.014	14.438	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	155	ALA	0	0.025	0.014	10.324	0.049	0.049	0.000	0.000	0.000	0.000
109	A	156	GLY	0	0.029	0.004	10.100	0.141	0.141	0.000	0.000	0.000	0.000
110	A	157	LEU	0	-0.051	-0.019	11.164	-0.116	-0.116	0.000	0.000	0.000	0.000
111	A	158	PHE	0	0.025	0.012	10.713	0.108	0.108	0.000	0.000	0.000	0.000
112	A	159	LEU	0	-0.039	-0.025	12.602	-0.045	-0.045	0.000	0.000	0.000	0.000
113	A	160	ASP	-1	-0.706	-0.830	14.866	0.145	0.145	0.000	0.000	0.000	0.000
114	A	161	THR	0	0.006	-0.014	17.376	0.032	0.032	0.000	0.000	0.000	0.000
115	A	162	LEU	0	-0.020	-0.007	14.946	0.009	0.009	0.000	0.000	0.000	0.000
116	A	163	ASP	-1	-0.851	-0.937	19.406	0.213	0.213	0.000	0.000	0.000	0.000
117	A	164	SER	0	0.029	-0.021	21.800	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	165	PHE	0	-0.048	-0.022	22.157	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	166	GLN	0	-0.010	-0.021	23.768	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	167	LEU	0	0.016	0.009	27.302	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	168	GLN	0	-0.049	-0.032	29.842	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	169	ALA	0	-0.032	-0.014	31.934	0.000	0.000	0.000	0.000	0.000	0.000
123	A	170	GLU	-1	-0.710	-0.837	32.775	0.113	0.113	0.000	0.000	0.000	0.000
124	A	171	GLU	-1	-0.819	-0.899	32.971	0.114	0.114	0.000	0.000	0.000	0.000
125	A	172	ARG	1	0.810	0.881	33.208	-0.096	-0.096	0.000	0.000	0.000	0.000
126	A	173	ARG	1	0.817	0.922	28.557	-0.122	-0.122	0.000	0.000	0.000	0.000
127	A	174	GLU	-1	-0.707	-0.808	27.870	0.257	0.257	0.000	0.000	0.000	0.000
128	A	175	GLY	0	-0.022	-0.017	28.478	0.014	0.014	0.000	0.000	0.000	0.000
129	A	176	GLN	0	-0.011	-0.026	27.267	0.010	0.010	0.000	0.000	0.000	0.000
130	A	177	ARG	1	0.774	0.863	22.736	-0.299	-0.299	0.000	0.000	0.000	0.000
131	A	178	ARG	1	0.885	0.919	23.741	-0.196	-0.196	0.000	0.000	0.000	0.000
132	A	179	ALA	0	-0.043	-0.010	24.994	0.017	0.017	0.000	0.000	0.000	0.000
133	A	180	LEU	0	0.058	0.034	19.873	0.006	0.006	0.000	0.000	0.000	0.000
134	A	181	ALA	0	0.061	0.031	20.108	0.029	0.029	0.000	0.000	0.000	0.000
135	A	182	SER	0	-0.036	-0.024	20.548	0.022	0.022	0.000	0.000	0.000	0.000
136	A	183	PHE	0	-0.011	-0.009	19.164	0.003	0.003	0.000	0.000	0.000	0.000
137	A	184	LEU	0	0.046	0.025	15.856	0.003	0.003	0.000	0.000	0.000	0.000
138	A	185	ALA	0	0.033	0.017	17.405	0.041	0.041	0.000	0.000	0.000	0.000
139	A	186	GLN	0	-0.114	-0.061	19.064	0.002	0.002	0.000	0.000	0.000	0.000
140	A	187	LEU	0	0.021	0.007	16.247	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	188	HIS	0	0.048	0.027	11.586	-0.090	-0.090	0.000	0.000	0.000	0.000
142	A	189	ARG	1	0.900	0.951	16.240	-0.342	-0.342	0.000	0.000	0.000	0.000
143	A	190	GLN	0	-0.114	-0.065	19.207	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	191	GLU	-1	-0.761	-0.839	16.751	0.153	0.153	0.000	0.000	0.000	0.000
145	A	192	PRO	0	0.028	0.020	14.821	0.042	0.042	0.000	0.000	0.000	0.000
146	A	193	GLY	0	-0.050	-0.027	13.441	0.069	0.069	0.000	0.000	0.000	0.000
147	A	194	LEU	0	-0.060	-0.012	12.349	-0.081	-0.081	0.000	0.000	0.000	0.000
148	A	195	LYS	1	0.965	0.982	5.377	-1.249	-1.249	0.000	0.000	0.000	0.000
149	A	196	LEU	0	0.008	0.013	9.056	-0.232	-0.232	0.000	0.000	0.000	0.000
150	A	197	PHE	0	0.022	0.007	7.693	0.390	0.390	0.000	0.000	0.000	0.000
151	A	198	PHE	0	0.024	0.002	8.800	-0.190	-0.190	0.000	0.000	0.000	0.000
152	A	199	ASN	0	0.010	0.002	11.010	0.035	0.035	0.000	0.000	0.000	0.000
153	A	200	ARG	1	0.871	0.937	13.145	-0.164	-0.164	0.000	0.000	0.000	0.000
154	A	201	GLY	0	0.089	0.029	13.872	0.099	0.099	0.000	0.000	0.000	0.000
155	A	202	PHE	0	0.002	-0.005	13.809	0.049	0.049	0.000	0.000	0.000	0.000
156	A	203	GLU	-1	-0.877	-0.929	17.250	0.309	0.309	0.000	0.000	0.000	0.000
157	A	204	VAL	0	-0.008	-0.017	17.161	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	205	LEU	0	0.012	0.015	12.154	0.024	0.024	0.000	0.000	0.000	0.000
159	A	206	PRO	0	-0.016	-0.005	15.839	0.064	0.064	0.000	0.000	0.000	0.000
160	A	207	GLU	-1	-0.898	-0.929	17.929	0.357	0.357	0.000	0.000	0.000	0.000
161	A	208	LEU	0	-0.081	-0.032	15.542	-0.039	-0.039	0.000	0.000	0.000	0.000
162	A	209	PRO	0	0.032	0.014	14.302	0.151	0.151	0.000	0.000	0.000	0.000
163	A	210	GLY	0	0.000	-0.012	11.497	-0.086	-0.086	0.000	0.000	0.000	0.000
164	A	211	VAL	0	-0.064	-0.018	11.513	0.050	0.050	0.000	0.000	0.000	0.000
165	A	212	ALA	0	0.002	0.011	9.371	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	213	SER	0	-0.064	-0.047	4.374	0.136	0.144	-0.001	-0.009	0.002	0.000
167	A	214	ALA	0	0.021	0.000	3.875	2.275	2.704	0.005	-0.080	-0.354	0.000
168	A	215	VAL	0	-0.024	-0.007	5.691	-0.481	-0.481	0.000	0.000	0.000	0.000
169	A	216	ALA	0	-0.007	0.009	8.620	-0.122	-0.122	0.000	0.000	0.000	0.000
170	A	217	VAL	0	0.017	-0.011	10.601	0.075	0.075	0.000	0.000	0.000	0.000
171	A	218	GLU	-1	-0.808	-0.836	13.838	-0.061	-0.061	0.000	0.000	0.000	0.000
172	A	219	SER	0	-0.027	-0.052	16.800	0.039	0.039	0.000	0.000	0.000	0.000
173	A	220	ILE	0	-0.099	-0.043	14.171	0.034	0.034	0.000	0.000	0.000	0.000
174	A	221	HIS	0	-0.074	-0.080	17.613	0.032	0.032	0.000	0.000	0.000	0.000
175	A	222	ALA	0	-0.008	0.006	19.907	0.014	0.014	0.000	0.000	0.000	0.000
176	A	223	GLY	0	0.087	0.037	20.291	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	224	TRP	0	-0.004	-0.009	22.194	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	225	ASP	-1	-0.804	-0.880	24.324	0.016	0.016	0.000	0.000	0.000	0.000
179	A	226	ALA	0	0.030	-0.004	26.202	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	227	ALA	0	-0.037	-0.008	27.978	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	228	ALA	0	-0.067	-0.037	31.163	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	229	GLY	0	0.007	0.016	30.389	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	230	GLN	0	-0.049	-0.021	29.949	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	231	TYR	0	0.049	0.004	23.971	0.002	0.002	0.000	0.000	0.000	0.000
185	A	232	ARG	1	0.800	0.897	26.024	0.011	0.011	0.000	0.000	0.000	0.000
186	A	233	GLU	-1	-0.840	-0.896	24.127	-0.060	-0.060	0.000	0.000	0.000	0.000
187	A	234	VAL	0	-0.021	-0.010	20.428	0.011	0.011	0.000	0.000	0.000	0.000
188	A	235	PRO	0	-0.014	0.001	23.831	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	236	GLN	0	-0.013	-0.020	24.287	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	237	ASP	-1	-0.889	-0.948	25.243	0.057	0.057	0.000	0.000	0.000	0.000
191	A	238	ASP	-1	-0.850	-0.931	22.559	0.080	0.080	0.000	0.000	0.000	0.000
192	A	239	ARG	1	0.751	0.853	20.339	0.043	0.043	0.000	0.000	0.000	0.000
193	A	240	ASP	-1	-0.906	-0.954	21.193	0.086	0.086	0.000	0.000	0.000	0.000
194	A	241	TRP	0	-0.040	-0.018	19.793	0.029	0.029	0.000	0.000	0.000	0.000
195	A	242	LEU	0	0.008	-0.002	16.857	0.038	0.038	0.000	0.000	0.000	0.000
196	A	243	LYS	1	0.873	0.938	17.916	-0.105	-0.105	0.000	0.000	0.000	0.000
197	A	244	GLY	0	0.006	0.006	18.144	0.032	0.032	0.000	0.000	0.000	0.000
198	A	245	HIS	0	0.016	0.010	16.585	0.077	0.077	0.000	0.000	0.000	0.000
199	A	246	LEU	0	-0.006	-0.013	12.758	0.094	0.094	0.000	0.000	0.000	0.000
200	A	247	ASP	-1	-0.806	-0.880	13.572	0.288	0.288	0.000	0.000	0.000	0.000
201	A	248	ALA	0	-0.019	0.002	15.231	0.047	0.047	0.000	0.000	0.000	0.000
202	A	249	LEU	0	0.005	-0.013	10.464	0.089	0.089	0.000	0.000	0.000	0.000
203	A	250	ARG	1	0.901	0.926	10.652	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	251	ALA	0	-0.058	-0.016	11.704	0.059	0.059	0.000	0.000	0.000	0.000
205	A	252	GLN	0	-0.093	-0.039	10.949	0.099	0.099	0.000	0.000	0.000	0.000
206	A	253	GLY	0	-0.012	-0.002	8.738	0.225	0.225	0.000	0.000	0.000	0.000
207	A	254	MET	0	-0.056	-0.003	6.682	1.177	1.177	0.000	0.000	0.000	0.000
208	A	255	PRO	0	0.001	-0.001	2.292	-1.760	-1.438	2.044	-1.225	-1.142	-0.003
209	A	256	ILE	0	0.013	0.003	4.568	-0.089	-0.020	-0.001	-0.016	-0.051	0.000
210	A	257	VAL	0	-0.013	-0.002	6.002	-0.388	-0.388	0.000	0.000	0.000	0.000
211	A	258	ALA	0	-0.028	-0.003	8.442	0.167	0.167	0.000	0.000	0.000	0.000
212	A	259	ILE	0	0.018	0.008	12.115	-0.112	-0.112	0.000	0.000	0.000	0.000
213	A	260	ASP	-1	-0.681	-0.829	14.445	-0.080	-0.080	0.000	0.000	0.000	0.000
214	A	261	TYR	0	-0.101	-0.088	17.623	-0.045	-0.045	0.000	0.000	0.000	0.000
215	A	262	LEU	0	-0.035	-0.024	20.874	0.016	0.016	0.000	0.000	0.000	0.000
216	A	263	PRO	0	-0.024	0.013	23.368	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	264	PRO	0	0.027	0.001	25.526	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	265	GLU	-1	-0.911	-0.967	26.543	-0.141	-0.141	0.000	0.000	0.000	0.000
219	A	266	ARG	1	0.793	0.885	26.175	0.149	0.149	0.000	0.000	0.000	0.000
220	A	267	ARG	1	0.906	0.945	21.189	0.311	0.311	0.000	0.000	0.000	0.000
221	A	268	ASP	-1	-0.892	-0.944	23.464	-0.235	-0.235	0.000	0.000	0.000	0.000
222	A	269	GLU	-1	-0.815	-0.910	24.204	-0.179	-0.179	0.000	0.000	0.000	0.000
223	A	270	ALA	0	0.014	0.007	20.388	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	271	ARG	1	0.790	0.873	18.647	0.399	0.399	0.000	0.000	0.000	0.000
225	A	272	ALA	0	-0.015	-0.001	19.453	-0.032	-0.032	0.000	0.000	0.000	0.000
226	A	273	LEU	0	-0.011	-0.004	18.073	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	274	ALA	0	0.023	0.008	15.315	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	275	ALA	0	0.003	-0.004	15.087	-0.058	-0.058	0.000	0.000	0.000	0.000
229	A	276	ARG	1	0.889	0.956	16.640	0.127	0.127	0.000	0.000	0.000	0.000
230	A	277	LEU	0	0.006	0.003	13.460	0.016	0.016	0.000	0.000	0.000	0.000
231	A	278	ARG	1	0.851	0.910	9.768	1.352	1.352	0.000	0.000	0.000	0.000
232	A	279	SER	0	-0.128	-0.058	12.867	0.023	0.023	0.000	0.000	0.000	0.000
233	A	280	GLU	-1	-0.870	-0.926	14.952	-0.079	-0.079	0.000	0.000	0.000	0.000
234	A	281	GLY	0	-0.030	-0.009	11.047	0.098	0.098	0.000	0.000	0.000	0.000
235	A	282	TYR	0	-0.037	-0.007	9.164	0.083	0.083	0.000	0.000	0.000	0.000
236	A	283	VAL	0	0.017	0.008	5.040	-0.090	-0.090	0.000	0.000	0.000	0.000
237	A	284	PRO	0	-0.044	-0.011	8.307	0.160	0.160	0.000	0.000	0.000	0.000
238	A	285	PHE	0	-0.019	0.011	11.592	-0.141	-0.141	0.000	0.000	0.000	0.000
239	A	286	VAL	0	0.000	0.012	13.686	0.084	0.084	0.000	0.000	0.000	0.000
240	A	287	SER	0	0.009	-0.011	17.340	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	288	THR	0	0.036	0.005	19.617	0.019	0.019	0.000	0.000	0.000	0.000
242	A	289	PRO	0	0.040	0.010	21.285	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	290	ALA	0	-0.023	-0.005	22.635	0.013	0.013	0.000	0.000	0.000	0.000
244	A	291	LEU	0	-0.052	-0.014	17.425	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	292	ASP	-1	-0.865	-0.926	20.839	-0.162	-0.162	0.000	0.000	0.000	0.000
246	A	293	TYR	0	0.041	0.021	21.638	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	294	LEU	0	0.031	0.019	19.259	-0.024	-0.024	0.000	0.000	0.000	0.000
248	A	295	GLY	0	0.005	0.018	18.615	0.006	0.006	0.000	0.000	0.000	0.000
249	A	296	VAL	0	-0.041	-0.020	17.241	-0.050	-0.050	0.000	0.000	0.000	0.000
250	A	297	SER	0	0.026	-0.003	11.379	-0.084	-0.084	0.000	0.000	0.000	0.000
251	A	298	ASP	-1	-0.827	-0.913	13.182	-1.022	-1.022	0.000	0.000	0.000	0.000
252	A	299	VAL	0	-0.025	-0.009	15.146	0.097	0.097	0.000	0.000	0.000	0.000
253	A	300	GLU	-1	-0.876	-0.913	18.678	-0.367	-0.367	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:48:GLY)