FMO DATABASE

FMODB ID: 85Q3Y

Calculation Name: 1BGX-L-Xray372

Preferred Name: Taq polymerase 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1BGX

Chain ID: L

ChEMBL ID: CHEMBL3564

UniProt ID: P19821

Base Structure: X-ray

Registration Date: 2023-06-26

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2079731.43754
FMO2-HF: Nuclear repulsion	1997177.019256
FMO2-HF: Total energy	-82554.418283
FMO2-MP2: Total energy	-82789.974118

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(L:1:ASP)

Summations of interaction energy for fragment #1(L:1:ASP)

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.
-36.876	-27.445	3.771	-5.785	-7.418	0.059

Interaction energy analysis for fragmet #1(L:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.872 / q_NPA : -0.943

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	L	3	GLN	0	-0.004	0.005	3.499	10.146	13.250	0.078	-1.598	-1.585	0.009
4	L	4	MET	0	-0.014	-0.004	5.896	-5.638	-5.638	0.000	0.000	0.000	0.000
5	L	5	THR	0	0.003	-0.008	8.287	-0.995	-0.995	0.000	0.000	0.000	0.000
6	L	6	GLN	0	-0.024	-0.038	11.663	0.526	0.526	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.036	0.027	14.882	-0.475	-0.475	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.009	-0.021	18.199	-0.265	-0.265	0.000	0.000	0.000	0.000
9	L	9	ALA	0	0.076	0.021	18.606	0.527	0.527	0.000	0.000	0.000	0.000
10	L	10	ILE	0	0.022	0.002	19.848	-0.086	-0.086	0.000	0.000	0.000	0.000
11	L	11	MET	0	-0.022	0.003	23.443	-0.070	-0.070	0.000	0.000	0.000	0.000
12	L	12	SER	0	0.043	0.025	26.131	-0.005	-0.005	0.000	0.000	0.000	0.000
13	L	13	ALA	0	-0.007	-0.005	29.441	-0.067	-0.067	0.000	0.000	0.000	0.000
14	L	14	SER	0	0.003	-0.026	31.631	-0.041	-0.041	0.000	0.000	0.000	0.000
15	L	15	PRO	0	0.002	-0.008	34.720	0.136	0.136	0.000	0.000	0.000	0.000
16	L	16	GLY	0	0.049	0.038	35.486	-0.280	-0.280	0.000	0.000	0.000	0.000
17	L	17	GLU	-1	-0.849	-0.898	33.563	9.315	9.315	0.000	0.000	0.000	0.000
18	L	18	LYS	1	0.905	0.954	29.039	-10.734	-10.734	0.000	0.000	0.000	0.000
19	L	19	VAL	0	0.009	0.004	25.940	0.067	0.067	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.012	-0.014	24.321	-0.250	-0.250	0.000	0.000	0.000	0.000
21	L	21	MET	0	-0.001	0.025	20.521	0.145	0.145	0.000	0.000	0.000	0.000
22	L	22	THR	0	-0.008	-0.011	17.645	-0.266	-0.266	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.023	0.001	12.779	0.210	0.210	0.000	0.000	0.000	0.000
24	L	24	SER	0	0.015	0.004	13.635	-0.850	-0.850	0.000	0.000	0.000	0.000
25	L	25	ALA	0	0.044	0.028	8.866	2.045	2.045	0.000	0.000	0.000	0.000
26	L	26	SER	0	0.009	0.003	6.543	-1.364	-1.364	0.000	0.000	0.000	0.000
27	L	27	SER	0	0.000	0.001	7.107	-1.828	-1.828	0.000	0.000	0.000	0.000
28	L	29	SER	0	-0.004	-0.019	9.365	-0.354	-0.354	0.000	0.000	0.000	0.000
29	L	30	VAL	0	0.010	0.034	10.166	1.221	1.221	0.000	0.000	0.000	0.000
30	L	31	SER	0	-0.023	-0.009	11.540	-2.681	-2.681	0.000	0.000	0.000	0.000
31	L	32	TYR	0	-0.014	-0.016	12.853	1.255	1.255	0.000	0.000	0.000	0.000
32	L	33	MET	0	-0.029	0.002	12.197	2.469	2.469	0.000	0.000	0.000	0.000
33	L	34	TYR	0	-0.007	0.013	13.445	-0.818	-0.818	0.000	0.000	0.000	0.000
34	L	35	TRP	0	0.008	-0.008	15.124	1.014	1.014	0.000	0.000	0.000	0.000
35	L	36	TYR	0	-0.042	-0.014	13.604	-1.153	-1.153	0.000	0.000	0.000	0.000
36	L	37	GLN	0	0.018	0.007	18.832	-0.468	-0.468	0.000	0.000	0.000	0.000
37	L	38	GLN	0	-0.001	0.003	20.472	0.590	0.590	0.000	0.000	0.000	0.000
38	L	39	LYS	1	0.853	0.927	22.451	-11.281	-11.281	0.000	0.000	0.000	0.000
39	L	40	PRO	0	0.017	0.010	25.423	0.341	0.341	0.000	0.000	0.000	0.000
40	L	41	GLY	0	0.051	0.039	25.964	-0.468	-0.468	0.000	0.000	0.000	0.000
41	L	42	SER	0	-0.053	-0.034	25.632	-0.301	-0.301	0.000	0.000	0.000	0.000
42	L	43	SER	0	0.061	0.022	22.747	0.381	0.381	0.000	0.000	0.000	0.000
43	L	44	PRO	0	-0.021	-0.004	18.295	-0.554	-0.554	0.000	0.000	0.000	0.000
44	L	45	ARG	1	0.884	0.931	20.969	-12.932	-12.932	0.000	0.000	0.000	0.000
45	L	46	LEU	0	0.029	0.012	20.788	0.687	0.687	0.000	0.000	0.000	0.000
46	L	47	LEU	0	0.008	-0.018	21.651	-0.585	-0.585	0.000	0.000	0.000	0.000
47	L	48	ILE	0	-0.016	0.005	21.530	-0.526	-0.526	0.000	0.000	0.000	0.000
48	L	49	TYR	0	-0.009	-0.010	19.718	0.765	0.765	0.000	0.000	0.000	0.000
49	L	50	ASP	-1	-0.868	-0.948	17.174	17.940	17.940	0.000	0.000	0.000	0.000
50	L	51	SER	0	-0.016	-0.006	19.244	-0.613	-0.613	0.000	0.000	0.000	0.000
51	L	52	THR	0	-0.064	-0.031	21.089	-0.308	-0.308	0.000	0.000	0.000	0.000
52	L	53	ASN	0	0.007	-0.002	24.546	0.126	0.126	0.000	0.000	0.000	0.000
53	L	54	LEU	0	0.006	0.014	24.771	0.572	0.572	0.000	0.000	0.000	0.000
54	L	55	ALA	0	0.029	0.013	24.200	-0.170	-0.170	0.000	0.000	0.000	0.000
55	L	56	SER	0	-0.007	-0.002	26.268	-0.547	-0.547	0.000	0.000	0.000	0.000
56	L	57	GLY	0	-0.036	-0.007	28.660	0.112	0.112	0.000	0.000	0.000	0.000
57	L	58	VAL	0	-0.003	-0.013	26.552	0.006	0.006	0.000	0.000	0.000	0.000
58	L	59	PRO	0	0.030	0.030	29.796	-0.270	-0.270	0.000	0.000	0.000	0.000
59	L	60	VAL	0	0.068	0.003	31.126	0.289	0.289	0.000	0.000	0.000	0.000
60	L	61	ARG	1	0.741	0.876	31.748	-9.775	-9.775	0.000	0.000	0.000	0.000
61	L	62	PHE	0	-0.001	-0.002	25.528	0.156	0.156	0.000	0.000	0.000	0.000
62	L	63	SER	0	-0.011	-0.010	27.297	-0.287	-0.287	0.000	0.000	0.000	0.000
63	L	64	GLY	0	0.047	0.024	23.526	0.299	0.299	0.000	0.000	0.000	0.000
64	L	65	SER	0	-0.004	-0.008	22.557	-0.612	-0.612	0.000	0.000	0.000	0.000
65	L	66	GLY	0	0.046	0.029	20.068	0.730	0.730	0.000	0.000	0.000	0.000
66	L	67	SER	0	0.000	-0.017	18.706	0.044	0.044	0.000	0.000	0.000	0.000
67	L	68	GLY	0	0.005	0.022	16.909	-0.606	-0.606	0.000	0.000	0.000	0.000
68	L	69	THR	0	0.013	0.004	14.129	0.902	0.902	0.000	0.000	0.000	0.000
69	L	70	SER	0	-0.021	-0.020	14.339	1.123	1.123	0.000	0.000	0.000	0.000
70	L	71	TYR	0	-0.020	-0.019	14.745	-1.356	-1.356	0.000	0.000	0.000	0.000
71	L	72	SER	0	-0.037	-0.024	17.784	0.525	0.525	0.000	0.000	0.000	0.000
72	L	73	LEU	0	0.018	0.022	20.518	-0.226	-0.226	0.000	0.000	0.000	0.000
73	L	74	THR	0	-0.017	-0.027	22.624	-0.265	-0.265	0.000	0.000	0.000	0.000
74	L	75	ILE	0	0.009	0.023	26.110	-0.112	-0.112	0.000	0.000	0.000	0.000
75	L	76	SER	0	-0.036	-0.031	28.998	-0.280	-0.280	0.000	0.000	0.000	0.000
76	L	77	ARG	1	0.856	0.915	32.632	-9.143	-9.143	0.000	0.000	0.000	0.000
77	L	78	MET	0	-0.019	0.018	29.417	0.315	0.315	0.000	0.000	0.000	0.000
78	L	79	GLU	-1	-0.812	-0.912	32.752	8.750	8.750	0.000	0.000	0.000	0.000
79	L	80	ALA	0	0.016	0.001	33.109	0.267	0.267	0.000	0.000	0.000	0.000
80	L	81	GLU	-1	-0.859	-0.930	32.563	9.310	9.310	0.000	0.000	0.000	0.000
81	L	82	ASP	-1	-0.813	-0.905	28.841	10.938	10.938	0.000	0.000	0.000	0.000
82	L	83	ALA	0	-0.042	-0.013	27.355	0.549	0.549	0.000	0.000	0.000	0.000
83	L	84	ALA	0	-0.023	-0.009	24.446	-0.217	-0.217	0.000	0.000	0.000	0.000
84	L	85	THR	0	0.038	0.019	18.646	-0.191	-0.191	0.000	0.000	0.000	0.000
85	L	86	TYR	0	0.018	0.012	19.063	0.016	0.016	0.000	0.000	0.000	0.000
86	L	87	TYR	0	0.006	0.007	13.857	0.539	0.539	0.000	0.000	0.000	0.000
87	L	89	GLN	0	0.033	0.009	8.923	0.172	0.172	0.000	0.000	0.000	0.000
88	L	90	GLN	0	0.094	0.027	6.973	-3.549	-3.549	0.000	0.000	0.000	0.000
89	L	91	TRP	0	0.019	-0.002	8.482	1.967	1.967	0.000	0.000	0.000	0.000
90	L	92	SER	0	0.026	0.036	9.918	-0.475	-0.475	0.000	0.000	0.000	0.000
91	L	93	THR	0	-0.033	-0.014	6.091	-1.313	-1.313	0.000	0.000	0.000	0.000
92	L	94	TYR	0	-0.063	-0.047	2.511	-7.144	-4.392	2.239	-2.020	-2.972	0.026
93	L	95	PRO	0	-0.019	0.007	2.583	-15.540	-13.057	1.447	-1.623	-2.307	0.020
94	L	96	LEU	0	-0.050	-0.030	5.282	-3.619	-3.630	-0.001	-0.002	0.015	0.000
95	L	97	THR	0	0.076	0.048	3.512	-8.193	-7.090	0.008	-0.542	-0.569	0.004
96	L	98	PHE	0	-0.048	-0.032	6.364	-2.745	-2.745	0.000	0.000	0.000	0.000
97	L	99	GLY	0	0.015	0.015	8.173	2.451	2.451	0.000	0.000	0.000	0.000
98	L	100	ALA	0	-0.034	-0.008	10.393	-0.368	-0.368	0.000	0.000	0.000	0.000
99	L	101	GLY	0	0.045	0.012	12.627	-0.799	-0.799	0.000	0.000	0.000	0.000
100	L	102	THR	0	-0.076	-0.026	15.939	-0.296	-0.296	0.000	0.000	0.000	0.000
101	L	103	LYS	1	0.805	0.889	18.993	-13.059	-13.059	0.000	0.000	0.000	0.000
102	L	104	LEU	0	-0.027	-0.004	21.933	-0.378	-0.378	0.000	0.000	0.000	0.000
103	L	105	GLU	-1	-0.871	-0.919	24.983	11.277	11.277	0.000	0.000	0.000	0.000
104	L	106	LEU	0	0.021	-0.003	28.343	-0.029	-0.029	0.000	0.000	0.000	0.000
105	L	107	LYS	1	0.810	0.913	31.956	-9.818	-9.818	0.000	0.000	0.000	0.000
106	L	108	ARG	1	0.838	0.920	34.513	-8.361	-8.361	0.000	0.000	0.000	0.000
107	L	109	ALA	0	0.011	0.008	38.089	0.000	0.000	0.000	0.000	0.000	0.000
108	L	110	ASP	-1	-0.805	-0.898	39.854	8.157	8.157	0.000	0.000	0.000	0.000
109	L	111	ALA	0	-0.015	-0.005	41.200	-0.206	-0.206	0.000	0.000	0.000	0.000
110	L	112	ALA	0	0.033	-0.001	42.357	0.124	0.124	0.000	0.000	0.000	0.000
111	L	113	PRO	0	-0.009	0.013	41.882	0.019	0.019	0.000	0.000	0.000	0.000
112	L	114	THR	0	-0.006	0.000	43.556	-0.246	-0.246	0.000	0.000	0.000	0.000
113	L	115	VAL	0	0.010	-0.003	44.155	0.116	0.116	0.000	0.000	0.000	0.000
114	L	116	SER	0	-0.030	-0.023	45.838	-0.241	-0.241	0.000	0.000	0.000	0.000
115	L	117	ILE	0	-0.026	-0.010	46.284	0.160	0.160	0.000	0.000	0.000	0.000
116	L	118	PHE	0	-0.010	-0.008	45.470	-0.103	-0.103	0.000	0.000	0.000	0.000
117	L	119	PRO	0	-0.003	0.004	48.305	0.054	0.054	0.000	0.000	0.000	0.000
118	L	120	PRO	0	0.003	0.012	48.372	0.060	0.060	0.000	0.000	0.000	0.000
119	L	121	SER	0	0.032	0.007	48.977	-0.138	-0.138	0.000	0.000	0.000	0.000
120	L	122	SER	0	0.043	-0.004	50.889	0.003	0.003	0.000	0.000	0.000	0.000
121	L	123	GLU	-1	-0.938	-0.961	49.568	6.492	6.492	0.000	0.000	0.000	0.000
122	L	124	GLN	0	0.026	0.017	44.559	-0.021	-0.021	0.000	0.000	0.000	0.000
123	L	125	LEU	0	0.022	-0.006	49.156	0.007	0.007	0.000	0.000	0.000	0.000
124	L	126	THR	0	-0.020	-0.005	52.255	-0.083	-0.083	0.000	0.000	0.000	0.000
125	L	127	SER	0	-0.077	-0.026	48.325	-0.018	-0.018	0.000	0.000	0.000	0.000
126	L	128	GLY	0	0.005	0.002	50.179	-0.008	-0.008	0.000	0.000	0.000	0.000
127	L	129	GLY	0	-0.045	-0.016	46.997	0.047	0.047	0.000	0.000	0.000	0.000
128	L	130	ALA	0	-0.024	-0.018	47.150	-0.125	-0.125	0.000	0.000	0.000	0.000
129	L	131	SER	0	-0.018	-0.004	42.758	0.048	0.048	0.000	0.000	0.000	0.000
130	L	132	VAL	0	-0.004	0.011	45.273	-0.076	-0.076	0.000	0.000	0.000	0.000
131	L	133	VAL	0	0.012	0.013	41.239	0.157	0.157	0.000	0.000	0.000	0.000
132	L	134	CYS	0	-0.031	-0.020	42.342	-0.057	-0.057	0.000	0.000	0.000	0.000
133	L	135	PHE	0	0.007	0.009	38.838	0.243	0.243	0.000	0.000	0.000	0.000
134	L	136	LEU	0	0.004	0.008	39.775	-0.208	-0.208	0.000	0.000	0.000	0.000
135	L	137	ASN	0	0.010	-0.013	38.920	0.132	0.132	0.000	0.000	0.000	0.000
136	L	138	ASN	0	-0.003	-0.013	39.422	-0.178	-0.178	0.000	0.000	0.000	0.000
137	L	139	PHE	0	-0.001	0.020	36.395	-0.183	-0.183	0.000	0.000	0.000	0.000
138	L	140	TYR	0	0.011	0.008	33.025	0.286	0.286	0.000	0.000	0.000	0.000
139	L	141	PRO	0	0.003	-0.006	34.448	-0.219	-0.219	0.000	0.000	0.000	0.000
140	L	142	LYS	1	0.993	0.992	28.184	-10.830	-10.830	0.000	0.000	0.000	0.000
141	L	143	ASP	-1	-0.929	-0.962	33.120	9.629	9.629	0.000	0.000	0.000	0.000
142	L	144	ILE	0	-0.010	-0.008	35.120	-0.282	-0.282	0.000	0.000	0.000	0.000
143	L	145	ASN	0	-0.044	-0.016	37.190	-0.013	-0.013	0.000	0.000	0.000	0.000
144	L	146	VAL	0	0.023	0.011	39.390	-0.197	-0.197	0.000	0.000	0.000	0.000
145	L	147	LYS	1	0.838	0.935	41.000	-6.948	-6.948	0.000	0.000	0.000	0.000
146	L	148	TRP	0	0.027	0.005	41.335	-0.225	-0.225	0.000	0.000	0.000	0.000
147	L	149	LYS	1	0.853	0.909	45.645	-6.582	-6.582	0.000	0.000	0.000	0.000
148	L	150	ILE	0	0.002	0.000	47.722	-0.044	-0.044	0.000	0.000	0.000	0.000
149	L	151	ASP	-1	-0.731	-0.846	51.325	5.740	5.740	0.000	0.000	0.000	0.000
150	L	152	GLY	0	0.012	0.017	53.381	-0.120	-0.120	0.000	0.000	0.000	0.000
151	L	153	SER	0	-0.037	-0.013	51.193	0.058	0.058	0.000	0.000	0.000	0.000
152	L	154	GLU	-1	-0.887	-0.936	44.751	7.048	7.048	0.000	0.000	0.000	0.000
153	L	155	ARG	1	0.787	0.890	44.270	-6.908	-6.908	0.000	0.000	0.000	0.000
154	L	156	GLN	0	0.025	-0.003	39.767	0.198	0.198	0.000	0.000	0.000	0.000
155	L	157	ASN	0	-0.021	-0.003	39.896	0.162	0.162	0.000	0.000	0.000	0.000
156	L	158	GLY	0	0.084	0.033	39.194	-0.156	-0.156	0.000	0.000	0.000	0.000
157	L	159	VAL	0	-0.016	-0.003	37.982	-0.066	-0.066	0.000	0.000	0.000	0.000
158	L	160	LEU	0	-0.019	-0.001	34.399	0.262	0.262	0.000	0.000	0.000	0.000
159	L	161	ASN	0	0.021	0.004	33.793	-0.299	-0.299	0.000	0.000	0.000	0.000
160	L	162	SER	0	0.011	0.011	31.373	0.428	0.428	0.000	0.000	0.000	0.000
161	L	163	TRP	0	0.003	-0.019	29.843	-0.140	-0.140	0.000	0.000	0.000	0.000
162	L	164	THR	0	0.016	0.018	29.603	0.200	0.200	0.000	0.000	0.000	0.000
163	L	165	ASP	-1	-0.874	-0.927	25.716	12.488	12.488	0.000	0.000	0.000	0.000
164	L	166	GLN	0	-0.020	-0.005	28.762	-0.266	-0.266	0.000	0.000	0.000	0.000
165	L	167	ASP	-1	-0.855	-0.912	30.424	9.218	9.218	0.000	0.000	0.000	0.000
166	L	168	SER	0	-0.023	-0.017	31.969	0.045	0.045	0.000	0.000	0.000	0.000
167	L	169	LYS	1	0.839	0.914	33.552	-8.594	-8.594	0.000	0.000	0.000	0.000
168	L	170	ASP	-1	-0.788	-0.895	37.227	8.181	8.181	0.000	0.000	0.000	0.000
169	L	171	SER	0	-0.039	-0.013	33.243	-0.080	-0.080	0.000	0.000	0.000	0.000
170	L	172	THR	0	-0.022	-0.018	34.986	-0.104	-0.104	0.000	0.000	0.000	0.000
171	L	173	TYR	0	-0.023	-0.039	30.114	0.153	0.153	0.000	0.000	0.000	0.000
172	L	174	SER	0	0.010	-0.003	34.342	-0.430	-0.430	0.000	0.000	0.000	0.000
173	L	175	MET	0	-0.055	-0.014	34.204	0.334	0.334	0.000	0.000	0.000	0.000
174	L	176	SER	0	-0.012	0.001	35.291	-0.245	-0.245	0.000	0.000	0.000	0.000
175	L	177	SER	0	0.043	0.011	36.543	0.136	0.136	0.000	0.000	0.000	0.000
176	L	178	THR	0	0.006	0.001	38.647	-0.264	-0.264	0.000	0.000	0.000	0.000
177	L	179	LEU	0	-0.003	0.012	39.781	0.161	0.161	0.000	0.000	0.000	0.000
178	L	180	THR	0	-0.011	-0.014	40.345	-0.171	-0.171	0.000	0.000	0.000	0.000
179	L	181	LEU	0	-0.026	-0.003	42.754	0.045	0.045	0.000	0.000	0.000	0.000
180	L	182	THR	0	0.022	-0.013	45.988	0.068	0.068	0.000	0.000	0.000	0.000
181	L	183	LYS	1	0.865	0.920	48.599	-5.833	-5.833	0.000	0.000	0.000	0.000
182	L	184	ASP	-1	-0.847	-0.924	51.817	6.181	6.181	0.000	0.000	0.000	0.000
183	L	185	GLU	-1	-0.773	-0.852	48.642	6.451	6.451	0.000	0.000	0.000	0.000
184	L	186	TYR	0	-0.016	-0.020	51.239	-0.036	-0.036	0.000	0.000	0.000	0.000
185	L	187	GLU	-1	-0.880	-0.936	52.920	5.614	5.614	0.000	0.000	0.000	0.000
186	L	188	ARG	1	0.809	0.908	51.776	-6.167	-6.167	0.000	0.000	0.000	0.000
187	L	189	HIS	0	-0.028	0.003	53.274	-0.021	-0.021	0.000	0.000	0.000	0.000
188	L	190	ASN	0	-0.029	-0.018	56.022	-0.074	-0.074	0.000	0.000	0.000	0.000
189	L	191	SER	0	-0.049	-0.040	55.330	0.064	0.064	0.000	0.000	0.000	0.000
190	L	192	TYR	0	0.060	0.019	48.807	0.138	0.138	0.000	0.000	0.000	0.000
191	L	193	THR	0	-0.029	-0.003	49.631	-0.081	-0.081	0.000	0.000	0.000	0.000
192	L	195	GLU	-1	-0.848	-0.923	45.888	6.631	6.631	0.000	0.000	0.000	0.000
193	L	196	ALA	0	0.018	-0.008	43.099	0.186	0.186	0.000	0.000	0.000	0.000
194	L	197	THR	0	-0.009	0.001	42.538	-0.190	-0.190	0.000	0.000	0.000	0.000
195	L	198	HIS	0	0.039	0.014	38.708	0.028	0.028	0.000	0.000	0.000	0.000
196	L	199	LYS	1	0.871	0.928	39.026	-8.171	-8.171	0.000	0.000	0.000	0.000
197	L	200	THR	0	-0.046	-0.035	42.356	-0.178	-0.178	0.000	0.000	0.000	0.000
198	L	201	SER	0	-0.035	-0.011	45.005	-0.122	-0.122	0.000	0.000	0.000	0.000
199	L	202	THR	0	0.018	0.012	46.614	0.061	0.061	0.000	0.000	0.000	0.000
200	L	203	SER	0	0.003	0.009	48.780	0.000	0.000	0.000	0.000	0.000	0.000
201	L	204	PRO	0	0.000	0.002	47.166	0.064	0.064	0.000	0.000	0.000	0.000
202	L	205	ILE	0	0.007	0.001	46.813	-0.171	-0.171	0.000	0.000	0.000	0.000
203	L	206	VAL	0	0.016	0.014	48.127	0.102	0.102	0.000	0.000	0.000	0.000
204	L	207	LYS	1	0.880	0.933	49.350	-6.465	-6.465	0.000	0.000	0.000	0.000
205	L	208	SER	0	-0.019	-0.022	50.472	0.063	0.063	0.000	0.000	0.000	0.000
206	L	209	PHE	0	0.012	0.011	50.597	-0.072	-0.072	0.000	0.000	0.000	0.000
207	L	210	ASN	0	0.027	-0.003	55.161	-0.006	-0.006	0.000	0.000	0.000	0.000
208	L	211	ARG	1	0.880	0.957	55.368	-5.673	-5.673	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:1:ASP)