FMO DATABASE

FMODB ID: G6V91

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:

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	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2077144.49735
FMO2-HF: Nuclear repulsion	1994590.994459
FMO2-HF: Total energy	-82553.502891
FMO2-MP2: Total energy	-82789.010815

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.
-18.976	-10.496	2.551	-4.805	-6.226	0.051

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 : -0.928 / q_NPA : -0.982

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	-0.009	0.004	3.005	12.644	14.960	0.696	-1.134	-1.878	0.006
4	L	4	MET	0	-0.003	-0.003	5.453	-6.350	-6.302	-0.001	-0.002	-0.044	0.000
5	L	5	THR	0	-0.002	-0.009	7.897	-1.181	-1.181	0.000	0.000	0.000	0.000
6	L	6	GLN	0	-0.010	-0.017	11.301	0.198	0.198	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.031	0.027	14.545	-0.433	-0.433	0.000	0.000	0.000	0.000
8	L	8	PRO	0	-0.003	-0.029	17.836	-0.268	-0.268	0.000	0.000	0.000	0.000
9	L	9	ALA	0	0.079	0.027	18.447	0.521	0.521	0.000	0.000	0.000	0.000
10	L	10	ILE	0	0.017	0.002	19.610	-0.068	-0.068	0.000	0.000	0.000	0.000
11	L	11	MET	0	-0.024	-0.001	23.231	-0.079	-0.079	0.000	0.000	0.000	0.000
12	L	12	SER	0	0.015	0.006	25.877	-0.100	-0.100	0.000	0.000	0.000	0.000
13	L	13	ALA	0	-0.005	-0.003	29.198	-0.054	-0.054	0.000	0.000	0.000	0.000
14	L	14	SER	0	0.032	0.015	31.362	-0.039	-0.039	0.000	0.000	0.000	0.000
15	L	15	PRO	0	-0.005	-0.011	34.446	0.113	0.113	0.000	0.000	0.000	0.000
16	L	16	GLY	0	0.056	0.040	35.224	-0.277	-0.277	0.000	0.000	0.000	0.000
17	L	17	GLU	-1	-0.921	-0.964	33.326	9.310	9.310	0.000	0.000	0.000	0.000
18	L	18	LYS	1	0.925	0.972	28.917	-10.722	-10.722	0.000	0.000	0.000	0.000
19	L	19	VAL	0	0.012	0.006	25.639	0.076	0.076	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.015	-0.026	23.846	-0.240	-0.240	0.000	0.000	0.000	0.000
21	L	21	MET	0	-0.001	0.024	20.173	0.122	0.122	0.000	0.000	0.000	0.000
22	L	22	THR	0	-0.008	-0.012	17.242	-0.325	-0.325	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.035	-0.006	12.498	0.238	0.238	0.000	0.000	0.000	0.000
24	L	24	SER	0	0.006	-0.006	13.169	-0.918	-0.918	0.000	0.000	0.000	0.000
25	L	25	ALA	0	0.049	0.029	8.899	2.100	2.100	0.000	0.000	0.000	0.000
26	L	26	SER	0	0.003	0.002	6.620	-1.501	-1.501	0.000	0.000	0.000	0.000
27	L	27	SER	0	0.004	0.004	7.589	-2.003	-2.003	0.000	0.000	0.000	0.000
28	L	29	SER	0	-0.016	-0.025	9.927	-0.507	-0.507	0.000	0.000	0.000	0.000
29	L	30	VAL	0	0.005	0.034	10.349	1.279	1.279	0.000	0.000	0.000	0.000
30	L	31	SER	0	-0.038	-0.030	11.570	-2.676	-2.676	0.000	0.000	0.000	0.000
31	L	32	TYR	0	-0.021	-0.019	12.915	1.837	1.837	0.000	0.000	0.000	0.000
32	L	33	MET	0	-0.039	-0.007	11.892	2.481	2.481	0.000	0.000	0.000	0.000
33	L	34	TYR	0	0.004	0.022	13.759	-1.026	-1.026	0.000	0.000	0.000	0.000
34	L	35	TRP	0	0.007	-0.011	15.147	0.977	0.977	0.000	0.000	0.000	0.000
35	L	36	TYR	0	-0.028	-0.003	14.160	-1.049	-1.049	0.000	0.000	0.000	0.000
36	L	37	GLN	0	0.019	-0.003	18.687	-0.447	-0.447	0.000	0.000	0.000	0.000
37	L	38	GLN	0	-0.017	-0.011	20.455	0.541	0.541	0.000	0.000	0.000	0.000
38	L	39	LYS	1	0.861	0.935	22.402	-11.251	-11.251	0.000	0.000	0.000	0.000
39	L	40	PRO	0	0.021	0.004	25.429	0.316	0.316	0.000	0.000	0.000	0.000
40	L	41	GLY	0	0.055	0.045	26.013	-0.466	-0.466	0.000	0.000	0.000	0.000
41	L	42	SER	0	-0.070	-0.043	25.691	-0.307	-0.307	0.000	0.000	0.000	0.000
42	L	43	SER	0	0.052	0.019	22.811	0.509	0.509	0.000	0.000	0.000	0.000
43	L	44	PRO	0	-0.036	-0.019	18.392	-0.510	-0.510	0.000	0.000	0.000	0.000
44	L	45	ARG	1	0.931	0.978	20.948	-12.888	-12.888	0.000	0.000	0.000	0.000
45	L	46	LEU	0	0.021	0.010	20.822	0.758	0.758	0.000	0.000	0.000	0.000
46	L	47	LEU	0	0.018	-0.014	21.865	-0.562	-0.562	0.000	0.000	0.000	0.000
47	L	48	ILE	0	-0.015	0.005	21.788	-0.538	-0.538	0.000	0.000	0.000	0.000
48	L	49	TYR	0	-0.009	-0.006	20.206	0.793	0.793	0.000	0.000	0.000	0.000
49	L	50	ASP	-1	-0.849	-0.942	17.623	18.039	18.039	0.000	0.000	0.000	0.000
50	L	51	SER	0	-0.003	-0.001	19.522	-0.723	-0.723	0.000	0.000	0.000	0.000
51	L	52	THR	0	-0.058	-0.026	21.226	-0.304	-0.304	0.000	0.000	0.000	0.000
52	L	53	ASN	0	0.011	-0.007	24.827	0.298	0.298	0.000	0.000	0.000	0.000
53	L	54	LEU	0	0.005	0.013	25.187	0.564	0.564	0.000	0.000	0.000	0.000
54	L	55	ALA	0	0.034	0.019	24.679	-0.166	-0.166	0.000	0.000	0.000	0.000
55	L	56	SER	0	-0.037	-0.014	26.706	-0.585	-0.585	0.000	0.000	0.000	0.000
56	L	57	GLY	0	-0.005	0.004	28.978	0.111	0.111	0.000	0.000	0.000	0.000
57	L	58	VAL	0	-0.008	-0.015	26.648	-0.002	-0.002	0.000	0.000	0.000	0.000
58	L	59	PRO	0	0.015	0.022	29.914	-0.261	-0.261	0.000	0.000	0.000	0.000
59	L	60	VAL	0	0.068	0.004	31.105	0.291	0.291	0.000	0.000	0.000	0.000
60	L	61	ARG	1	0.841	0.946	31.543	-9.791	-9.791	0.000	0.000	0.000	0.000
61	L	62	PHE	0	-0.001	-0.004	25.433	0.145	0.145	0.000	0.000	0.000	0.000
62	L	63	SER	0	-0.009	-0.011	27.069	-0.323	-0.323	0.000	0.000	0.000	0.000
63	L	64	GLY	0	0.037	0.024	23.557	0.303	0.303	0.000	0.000	0.000	0.000
64	L	65	SER	0	-0.004	-0.009	22.452	-0.616	-0.616	0.000	0.000	0.000	0.000
65	L	66	GLY	0	0.031	0.018	20.074	0.737	0.737	0.000	0.000	0.000	0.000
66	L	67	SER	0	-0.002	-0.008	18.732	0.230	0.230	0.000	0.000	0.000	0.000
67	L	68	GLY	0	0.010	0.020	16.945	-0.578	-0.578	0.000	0.000	0.000	0.000
68	L	69	THR	0	0.021	0.010	14.173	0.902	0.902	0.000	0.000	0.000	0.000
69	L	70	SER	0	-0.018	-0.014	14.355	1.170	1.170	0.000	0.000	0.000	0.000
70	L	71	TYR	0	0.010	0.009	14.997	-1.260	-1.260	0.000	0.000	0.000	0.000
71	L	72	SER	0	-0.037	-0.028	17.364	0.327	0.327	0.000	0.000	0.000	0.000
72	L	73	LEU	0	0.009	0.021	20.107	-0.222	-0.222	0.000	0.000	0.000	0.000
73	L	74	THR	0	-0.037	-0.028	22.263	-0.204	-0.204	0.000	0.000	0.000	0.000
74	L	75	ILE	0	0.011	0.020	25.843	-0.119	-0.119	0.000	0.000	0.000	0.000
75	L	76	SER	0	-0.039	-0.032	28.669	-0.279	-0.279	0.000	0.000	0.000	0.000
76	L	77	ARG	1	0.878	0.933	32.288	-9.122	-9.122	0.000	0.000	0.000	0.000
77	L	78	MET	0	-0.014	0.019	28.906	0.285	0.285	0.000	0.000	0.000	0.000
78	L	79	GLU	-1	-0.891	-0.963	32.516	8.653	8.653	0.000	0.000	0.000	0.000
79	L	80	ALA	0	0.005	-0.008	32.898	0.261	0.261	0.000	0.000	0.000	0.000
80	L	81	GLU	-1	-0.883	-0.936	32.434	9.357	9.357	0.000	0.000	0.000	0.000
81	L	82	ASP	-1	-0.802	-0.911	28.587	10.946	10.946	0.000	0.000	0.000	0.000
82	L	83	ALA	0	-0.046	-0.015	27.167	0.542	0.542	0.000	0.000	0.000	0.000
83	L	84	ALA	0	-0.037	-0.026	24.227	-0.217	-0.217	0.000	0.000	0.000	0.000
84	L	85	THR	0	0.030	0.018	18.537	-0.195	-0.195	0.000	0.000	0.000	0.000
85	L	86	TYR	0	0.019	0.007	18.882	-0.009	-0.009	0.000	0.000	0.000	0.000
86	L	87	TYR	0	0.004	0.008	13.714	0.456	0.456	0.000	0.000	0.000	0.000
87	L	89	GLN	0	0.022	0.014	9.401	0.704	0.704	0.000	0.000	0.000	0.000
88	L	90	GLN	0	0.094	0.017	7.673	-3.069	-3.069	0.000	0.000	0.000	0.000
89	L	91	TRP	0	0.004	-0.010	9.033	2.313	2.313	0.000	0.000	0.000	0.000
90	L	92	SER	0	0.036	0.044	10.035	-0.462	-0.462	0.000	0.000	0.000	0.000
91	L	93	THR	0	-0.033	-0.010	6.141	-1.491	-1.491	0.000	0.000	0.000	0.000
92	L	94	TYR	0	-0.019	-0.027	2.601	-12.894	-8.960	1.350	-2.548	-2.737	0.034
93	L	95	PRO	0	-0.037	-0.009	2.761	-10.323	-8.418	0.505	-1.076	-1.333	0.011
94	L	96	LEU	0	-0.012	-0.001	5.514	-2.517	-2.544	-0.001	-0.002	0.030	0.000
95	L	97	THR	0	0.030	0.020	4.102	5.928	6.232	0.002	-0.043	-0.264	0.000
96	L	98	PHE	0	-0.043	-0.028	6.346	-2.723	-2.723	0.000	0.000	0.000	0.000
97	L	99	GLY	0	0.015	0.013	8.067	2.473	2.473	0.000	0.000	0.000	0.000
98	L	100	ALA	0	-0.029	-0.007	10.197	-0.351	-0.351	0.000	0.000	0.000	0.000
99	L	101	GLY	0	0.040	0.012	12.472	-0.848	-0.848	0.000	0.000	0.000	0.000
100	L	102	THR	0	-0.073	-0.025	15.781	-0.333	-0.333	0.000	0.000	0.000	0.000
101	L	103	LYS	1	0.899	0.953	18.771	-13.118	-13.118	0.000	0.000	0.000	0.000
102	L	104	LEU	0	-0.027	-0.002	21.766	-0.370	-0.370	0.000	0.000	0.000	0.000
103	L	105	GLU	-1	-0.924	-0.972	24.777	11.301	11.301	0.000	0.000	0.000	0.000
104	L	106	LEU	0	0.015	-0.001	28.163	-0.027	-0.027	0.000	0.000	0.000	0.000
105	L	107	LYS	1	0.861	0.941	31.762	-9.761	-9.761	0.000	0.000	0.000	0.000
106	L	108	ARG	1	0.927	0.974	34.296	-8.276	-8.276	0.000	0.000	0.000	0.000
107	L	109	ALA	0	-0.007	-0.003	37.889	-0.002	-0.002	0.000	0.000	0.000	0.000
108	L	110	ASP	-1	-0.861	-0.948	39.879	8.171	8.171	0.000	0.000	0.000	0.000
109	L	111	ALA	0	-0.026	-0.008	41.052	-0.211	-0.211	0.000	0.000	0.000	0.000
110	L	112	ALA	0	0.023	-0.005	42.227	0.122	0.122	0.000	0.000	0.000	0.000
111	L	113	PRO	0	-0.026	0.004	41.736	0.003	0.003	0.000	0.000	0.000	0.000
112	L	114	THR	0	0.007	0.010	43.512	-0.248	-0.248	0.000	0.000	0.000	0.000
113	L	115	VAL	0	0.009	-0.002	44.152	0.114	0.114	0.000	0.000	0.000	0.000
114	L	116	SER	0	-0.032	-0.025	45.852	-0.249	-0.249	0.000	0.000	0.000	0.000
115	L	117	ILE	0	-0.024	-0.005	46.323	0.158	0.158	0.000	0.000	0.000	0.000
116	L	118	PHE	0	0.003	-0.009	45.261	-0.110	-0.110	0.000	0.000	0.000	0.000
117	L	119	PRO	0	-0.028	-0.009	48.407	0.056	0.056	0.000	0.000	0.000	0.000
118	L	120	PRO	0	0.005	0.013	48.455	0.047	0.047	0.000	0.000	0.000	0.000
119	L	121	SER	0	0.043	0.020	48.841	-0.133	-0.133	0.000	0.000	0.000	0.000
120	L	122	SER	0	0.026	-0.010	51.070	0.038	0.038	0.000	0.000	0.000	0.000
121	L	123	GLU	-1	-0.917	-0.962	49.692	6.466	6.466	0.000	0.000	0.000	0.000
122	L	124	GLN	0	0.030	0.027	44.570	-0.025	-0.025	0.000	0.000	0.000	0.000
123	L	125	LEU	0	0.028	-0.005	49.376	-0.006	-0.006	0.000	0.000	0.000	0.000
124	L	126	THR	0	-0.049	-0.016	52.469	-0.051	-0.051	0.000	0.000	0.000	0.000
125	L	127	SER	0	-0.027	0.001	48.599	-0.010	-0.010	0.000	0.000	0.000	0.000
126	L	128	GLY	0	0.006	0.002	50.424	-0.009	-0.009	0.000	0.000	0.000	0.000
127	L	129	GLY	0	-0.041	-0.014	47.213	0.048	0.048	0.000	0.000	0.000	0.000
128	L	130	ALA	0	-0.034	-0.022	47.360	-0.122	-0.122	0.000	0.000	0.000	0.000
129	L	131	SER	0	-0.021	-0.010	43.398	0.151	0.151	0.000	0.000	0.000	0.000
130	L	132	VAL	0	0.010	0.018	45.430	-0.080	-0.080	0.000	0.000	0.000	0.000
131	L	133	VAL	0	0.019	0.018	41.339	0.159	0.159	0.000	0.000	0.000	0.000
132	L	134	CYS	0	-0.036	-0.022	42.418	-0.054	-0.054	0.000	0.000	0.000	0.000
133	L	135	PHE	0	-0.006	0.003	39.108	0.239	0.239	0.000	0.000	0.000	0.000
134	L	136	LEU	0	0.004	0.008	39.779	-0.208	-0.208	0.000	0.000	0.000	0.000
135	L	137	ASN	0	0.042	0.004	39.344	0.139	0.139	0.000	0.000	0.000	0.000
136	L	138	ASN	0	-0.008	-0.012	39.363	-0.263	-0.263	0.000	0.000	0.000	0.000
137	L	139	PHE	0	0.002	0.018	36.222	-0.179	-0.179	0.000	0.000	0.000	0.000
138	L	140	TYR	0	0.035	0.011	32.963	0.287	0.287	0.000	0.000	0.000	0.000
139	L	141	PRO	0	-0.013	-0.008	34.164	-0.199	-0.199	0.000	0.000	0.000	0.000
140	L	142	LYS	1	0.995	0.995	27.911	-11.005	-11.005	0.000	0.000	0.000	0.000
141	L	143	ASP	-1	-0.944	-0.966	33.024	9.665	9.665	0.000	0.000	0.000	0.000
142	L	144	ILE	0	-0.012	-0.009	34.995	-0.283	-0.283	0.000	0.000	0.000	0.000
143	L	145	ASN	0	-0.043	-0.012	37.119	-0.015	-0.015	0.000	0.000	0.000	0.000
144	L	146	VAL	0	0.024	0.006	39.199	-0.215	-0.215	0.000	0.000	0.000	0.000
145	L	147	LYS	1	0.869	0.952	40.989	-7.008	-7.008	0.000	0.000	0.000	0.000
146	L	148	TRP	0	0.031	0.007	41.523	-0.232	-0.232	0.000	0.000	0.000	0.000
147	L	149	LYS	1	0.903	0.950	45.672	-6.560	-6.560	0.000	0.000	0.000	0.000
148	L	150	ILE	0	-0.014	-0.006	47.673	-0.038	-0.038	0.000	0.000	0.000	0.000
149	L	151	ASP	-1	-0.781	-0.913	51.382	5.756	5.756	0.000	0.000	0.000	0.000
150	L	152	GLY	0	0.011	0.017	53.408	-0.120	-0.120	0.000	0.000	0.000	0.000
151	L	153	SER	0	-0.043	-0.017	51.266	0.061	0.061	0.000	0.000	0.000	0.000
152	L	154	GLU	-1	-0.956	-0.982	44.956	7.068	7.068	0.000	0.000	0.000	0.000
153	L	155	ARG	1	0.818	0.926	44.379	-6.922	-6.922	0.000	0.000	0.000	0.000
154	L	156	GLN	0	0.036	0.005	39.664	0.210	0.210	0.000	0.000	0.000	0.000
155	L	157	ASN	0	-0.024	-0.012	39.958	0.162	0.162	0.000	0.000	0.000	0.000
156	L	158	GLY	0	0.077	0.027	39.302	-0.162	-0.162	0.000	0.000	0.000	0.000
157	L	159	VAL	0	-0.015	0.000	38.036	-0.074	-0.074	0.000	0.000	0.000	0.000
158	L	160	LEU	0	-0.014	0.000	34.465	0.264	0.264	0.000	0.000	0.000	0.000
159	L	161	ASN	0	0.010	-0.007	33.524	-0.325	-0.325	0.000	0.000	0.000	0.000
160	L	162	SER	0	0.007	0.009	31.430	0.439	0.439	0.000	0.000	0.000	0.000
161	L	163	TRP	0	0.004	-0.017	29.913	-0.117	-0.117	0.000	0.000	0.000	0.000
162	L	164	THR	0	-0.004	0.006	29.631	0.248	0.248	0.000	0.000	0.000	0.000
163	L	165	ASP	-1	-0.941	-0.977	25.701	12.462	12.462	0.000	0.000	0.000	0.000
164	L	166	GLN	0	0.023	0.004	28.732	-0.290	-0.290	0.000	0.000	0.000	0.000
165	L	167	ASP	-1	-0.919	-0.949	30.364	9.470	9.470	0.000	0.000	0.000	0.000
166	L	168	SER	0	-0.020	-0.024	31.843	0.033	0.033	0.000	0.000	0.000	0.000
167	L	169	LYS	1	0.893	0.955	33.478	-8.258	-8.258	0.000	0.000	0.000	0.000
168	L	170	ASP	-1	-0.844	-0.944	37.160	8.196	8.196	0.000	0.000	0.000	0.000
169	L	171	SER	0	-0.044	-0.010	33.189	-0.068	-0.068	0.000	0.000	0.000	0.000
170	L	172	THR	0	-0.060	-0.025	34.871	-0.134	-0.134	0.000	0.000	0.000	0.000
171	L	173	TYR	0	0.007	-0.005	29.440	0.159	0.159	0.000	0.000	0.000	0.000
172	L	174	SER	0	0.013	0.003	34.304	-0.426	-0.426	0.000	0.000	0.000	0.000
173	L	175	MET	0	-0.055	-0.018	34.329	0.343	0.343	0.000	0.000	0.000	0.000
174	L	176	SER	0	-0.005	0.005	35.291	-0.240	-0.240	0.000	0.000	0.000	0.000
175	L	177	SER	0	0.045	0.023	36.597	0.134	0.134	0.000	0.000	0.000	0.000
176	L	178	THR	0	0.015	0.001	38.685	-0.260	-0.260	0.000	0.000	0.000	0.000
177	L	179	LEU	0	-0.005	0.011	39.891	0.159	0.159	0.000	0.000	0.000	0.000
178	L	180	THR	0	-0.023	-0.015	40.447	-0.134	-0.134	0.000	0.000	0.000	0.000
179	L	181	LEU	0	-0.035	-0.011	42.911	0.035	0.035	0.000	0.000	0.000	0.000
180	L	182	THR	0	0.060	0.023	46.151	0.063	0.063	0.000	0.000	0.000	0.000
181	L	183	LYS	1	0.868	0.937	48.790	-5.901	-5.901	0.000	0.000	0.000	0.000
182	L	184	ASP	-1	-0.877	-0.955	52.131	6.144	6.144	0.000	0.000	0.000	0.000
183	L	185	GLU	-1	-0.836	-0.920	48.558	6.544	6.544	0.000	0.000	0.000	0.000
184	L	186	TYR	0	-0.023	-0.020	51.134	-0.024	-0.024	0.000	0.000	0.000	0.000
185	L	187	GLU	-1	-0.955	-0.994	53.069	5.568	5.568	0.000	0.000	0.000	0.000
186	L	188	ARG	1	0.901	0.981	52.207	-6.112	-6.112	0.000	0.000	0.000	0.000
187	L	189	HIS	0	-0.013	0.006	52.670	-0.014	-0.014	0.000	0.000	0.000	0.000
188	L	190	ASN	0	-0.006	-0.009	56.133	-0.078	-0.078	0.000	0.000	0.000	0.000
189	L	191	SER	0	-0.035	-0.010	55.396	0.050	0.050	0.000	0.000	0.000	0.000
190	L	192	TYR	0	0.074	0.033	49.026	0.063	0.063	0.000	0.000	0.000	0.000
191	L	193	THR	0	-0.030	-0.011	49.629	-0.085	-0.085	0.000	0.000	0.000	0.000
192	L	195	GLU	-1	-0.893	-0.946	45.911	6.580	6.580	0.000	0.000	0.000	0.000
193	L	196	ALA	0	0.016	-0.006	43.083	0.190	0.190	0.000	0.000	0.000	0.000
194	L	197	THR	0	-0.017	0.000	42.426	-0.213	-0.213	0.000	0.000	0.000	0.000
195	L	198	HIS	0	0.037	-0.003	38.203	0.026	0.026	0.000	0.000	0.000	0.000
196	L	199	LYS	1	0.951	0.983	38.530	-8.233	-8.233	0.000	0.000	0.000	0.000
197	L	200	THR	0	-0.024	-0.014	42.186	-0.177	-0.177	0.000	0.000	0.000	0.000
198	L	201	SER	0	-0.014	0.004	44.840	-0.126	-0.126	0.000	0.000	0.000	0.000
199	L	202	THR	0	0.011	0.008	46.464	0.120	0.120	0.000	0.000	0.000	0.000
200	L	203	SER	0	-0.002	0.004	48.639	-0.001	-0.001	0.000	0.000	0.000	0.000
201	L	204	PRO	0	-0.011	-0.013	47.043	0.063	0.063	0.000	0.000	0.000	0.000
202	L	205	ILE	0	0.014	0.011	46.635	-0.167	-0.167	0.000	0.000	0.000	0.000
203	L	206	VAL	0	0.013	0.011	48.085	0.104	0.104	0.000	0.000	0.000	0.000
204	L	207	LYS	1	0.896	0.942	49.334	-6.486	-6.486	0.000	0.000	0.000	0.000
205	L	208	SER	0	-0.012	-0.013	50.488	0.062	0.062	0.000	0.000	0.000	0.000
206	L	209	PHE	0	0.008	0.007	50.762	-0.074	-0.074	0.000	0.000	0.000	0.000
207	L	210	ASN	0	0.009	-0.009	55.216	-0.022	-0.022	0.000	0.000	0.000	0.000
208	L	211	ARG	1	0.896	0.971	55.660	-5.682	-5.682	0.000	0.000	0.000	0.000

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