FMO DATABASE

FMODB ID: N9L5Q

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	OptAll
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	-2096748.479328
FMO2-HF: Nuclear repulsion	2014193.451945
FMO2-HF: Total energy	-82555.027382
FMO2-MP2: Total energy	-82790.85293

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.
-68.324	-63.167	14.82	-8.894	-11.085	0.111

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 : -0.770 / q_NPA : -0.892

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	-0.016	-0.002	3.894	5.442	7.702	-0.003	-1.128	-1.129	0.005
4	L	4	MET	0	-0.003	-0.002	6.294	-4.659	-4.659	0.000	0.000	0.000	0.000
5	L	5	THR	0	-0.002	-0.010	8.246	-1.138	-1.138	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.013	-0.009	11.760	0.901	0.901	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.038	0.005	14.905	-0.410	-0.410	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.027	-0.001	18.511	-0.207	-0.207	0.000	0.000	0.000	0.000
9	L	9	ALA	0	0.087	0.038	18.464	0.517	0.517	0.000	0.000	0.000	0.000
10	L	10	ILE	0	-0.001	-0.005	19.543	0.007	0.007	0.000	0.000	0.000	0.000
11	L	11	MET	0	-0.031	0.005	23.160	-0.029	-0.029	0.000	0.000	0.000	0.000
12	L	12	SER	0	0.029	0.016	26.014	-0.049	-0.049	0.000	0.000	0.000	0.000
13	L	13	ALA	0	-0.001	0.002	29.202	-0.090	-0.090	0.000	0.000	0.000	0.000
14	L	14	SER	0	0.015	-0.011	31.517	-0.041	-0.041	0.000	0.000	0.000	0.000
15	L	15	PRO	0	-0.012	-0.015	34.563	0.142	0.142	0.000	0.000	0.000	0.000
16	L	16	GLY	0	0.027	0.023	35.522	-0.289	-0.289	0.000	0.000	0.000	0.000
17	L	17	GLU	-1	-0.816	-0.892	33.022	9.514	9.514	0.000	0.000	0.000	0.000
18	L	18	LYS	1	0.887	0.933	28.702	-10.989	-10.989	0.000	0.000	0.000	0.000
19	L	19	VAL	0	0.034	0.024	25.605	0.100	0.100	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.006	-0.019	24.142	-0.327	-0.327	0.000	0.000	0.000	0.000
21	L	21	MET	0	-0.031	0.010	20.244	0.097	0.097	0.000	0.000	0.000	0.000
22	L	22	THR	0	0.013	-0.006	17.853	-0.184	-0.184	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.028	0.009	12.559	0.403	0.403	0.000	0.000	0.000	0.000
24	L	24	SER	0	0.019	-0.005	13.372	-1.513	-1.513	0.000	0.000	0.000	0.000
25	L	25	ALA	0	0.013	0.010	8.378	1.926	1.926	0.000	0.000	0.000	0.000
26	L	26	SER	0	-0.006	0.002	7.045	-1.034	-1.034	0.000	0.000	0.000	0.000
27	L	27	SER	0	-0.014	-0.009	7.618	-1.012	-1.012	0.000	0.000	0.000	0.000
28	L	29	SER	0	0.021	0.010	10.250	-0.210	-0.210	0.000	0.000	0.000	0.000
29	L	30	VAL	0	-0.001	0.023	9.948	0.410	0.410	0.000	0.000	0.000	0.000
30	L	31	SER	0	0.001	0.015	11.347	-3.012	-3.012	0.000	0.000	0.000	0.000
31	L	32	TYR	0	-0.039	-0.025	12.328	1.075	1.075	0.000	0.000	0.000	0.000
32	L	33	MET	0	-0.051	-0.019	11.493	2.442	2.442	0.000	0.000	0.000	0.000
33	L	34	TYR	0	-0.018	0.006	13.188	-1.143	-1.143	0.000	0.000	0.000	0.000
34	L	35	TRP	0	0.002	-0.008	14.690	1.364	1.364	0.000	0.000	0.000	0.000
35	L	36	TYR	0	-0.038	-0.030	13.162	-1.720	-1.720	0.000	0.000	0.000	0.000
36	L	37	GLN	0	0.006	0.002	18.113	-0.227	-0.227	0.000	0.000	0.000	0.000
37	L	38	GLN	0	0.012	0.007	19.877	0.673	0.673	0.000	0.000	0.000	0.000
38	L	39	LYS	1	0.848	0.911	21.824	-11.503	-11.503	0.000	0.000	0.000	0.000
39	L	40	PRO	0	0.040	0.030	24.754	0.336	0.336	0.000	0.000	0.000	0.000
40	L	41	GLY	0	0.040	0.021	25.851	-0.405	-0.405	0.000	0.000	0.000	0.000
41	L	42	SER	0	-0.048	-0.026	25.162	-0.246	-0.246	0.000	0.000	0.000	0.000
42	L	43	SER	0	0.065	0.023	21.928	0.384	0.384	0.000	0.000	0.000	0.000
43	L	44	PRO	0	-0.004	0.004	17.449	-0.568	-0.568	0.000	0.000	0.000	0.000
44	L	45	ARG	1	0.836	0.911	20.050	-13.533	-13.533	0.000	0.000	0.000	0.000
45	L	46	LEU	0	0.046	0.019	19.896	0.557	0.557	0.000	0.000	0.000	0.000
46	L	47	LEU	0	-0.011	-0.006	20.897	-0.676	-0.676	0.000	0.000	0.000	0.000
47	L	48	ILE	0	-0.017	-0.009	20.803	-0.653	-0.653	0.000	0.000	0.000	0.000
48	L	49	TYR	0	0.007	0.001	18.941	0.863	0.863	0.000	0.000	0.000	0.000
49	L	50	ASP	-1	-0.801	-0.913	16.312	18.917	18.917	0.000	0.000	0.000	0.000
50	L	51	SER	0	-0.022	-0.024	18.456	-0.650	-0.650	0.000	0.000	0.000	0.000
51	L	52	THR	0	-0.099	-0.041	20.270	-0.466	-0.466	0.000	0.000	0.000	0.000
52	L	53	ASN	0	0.023	0.014	23.681	-0.250	-0.250	0.000	0.000	0.000	0.000
53	L	54	LEU	0	0.009	0.010	23.924	0.601	0.601	0.000	0.000	0.000	0.000
54	L	55	ALA	0	0.010	0.004	23.579	-0.140	-0.140	0.000	0.000	0.000	0.000
55	L	56	SER	0	-0.003	-0.010	25.595	-0.556	-0.556	0.000	0.000	0.000	0.000
56	L	57	GLY	0	-0.014	-0.012	28.374	0.008	0.008	0.000	0.000	0.000	0.000
57	L	58	VAL	0	-0.035	-0.008	26.091	-0.121	-0.121	0.000	0.000	0.000	0.000
58	L	59	PRO	0	0.041	0.042	29.225	-0.214	-0.214	0.000	0.000	0.000	0.000
59	L	60	VAL	0	0.061	-0.002	30.762	0.284	0.284	0.000	0.000	0.000	0.000
60	L	61	ARG	1	0.742	0.877	31.025	-10.032	-10.032	0.000	0.000	0.000	0.000
61	L	62	PHE	0	-0.013	-0.005	25.160	0.187	0.187	0.000	0.000	0.000	0.000
62	L	63	SER	0	-0.012	-0.011	26.696	-0.297	-0.297	0.000	0.000	0.000	0.000
63	L	64	GLY	0	0.041	0.023	22.706	0.373	0.373	0.000	0.000	0.000	0.000
64	L	65	SER	0	0.002	-0.004	21.978	-0.539	-0.539	0.000	0.000	0.000	0.000
65	L	66	GLY	0	0.050	0.031	19.624	0.672	0.672	0.000	0.000	0.000	0.000
66	L	67	SER	0	0.037	0.010	18.152	-0.040	-0.040	0.000	0.000	0.000	0.000
67	L	68	GLY	0	0.019	0.030	16.647	-0.274	-0.274	0.000	0.000	0.000	0.000
68	L	69	THR	0	0.005	-0.010	14.088	1.032	1.032	0.000	0.000	0.000	0.000
69	L	70	SER	0	-0.029	-0.004	14.509	0.904	0.904	0.000	0.000	0.000	0.000
70	L	71	TYR	0	-0.050	-0.041	14.232	-1.361	-1.361	0.000	0.000	0.000	0.000
71	L	72	SER	0	-0.051	-0.033	17.413	0.182	0.182	0.000	0.000	0.000	0.000
72	L	73	LEU	0	0.029	0.023	20.070	-0.179	-0.179	0.000	0.000	0.000	0.000
73	L	74	THR	0	0.002	-0.002	22.240	-0.294	-0.294	0.000	0.000	0.000	0.000
74	L	75	ILE	0	0.001	0.019	25.901	-0.061	-0.061	0.000	0.000	0.000	0.000
75	L	76	SER	0	-0.049	-0.038	28.688	-0.343	-0.343	0.000	0.000	0.000	0.000
76	L	77	ARG	1	0.834	0.900	32.179	-9.379	-9.379	0.000	0.000	0.000	0.000
77	L	78	MET	0	-0.011	0.025	29.026	0.340	0.340	0.000	0.000	0.000	0.000
78	L	79	GLU	-1	-0.820	-0.920	32.059	8.813	8.813	0.000	0.000	0.000	0.000
79	L	80	ALA	0	0.024	0.007	32.279	0.294	0.294	0.000	0.000	0.000	0.000
80	L	81	GLU	-1	-0.849	-0.935	31.880	9.535	9.535	0.000	0.000	0.000	0.000
81	L	82	ASP	-1	-0.774	-0.863	28.396	11.190	11.190	0.000	0.000	0.000	0.000
82	L	83	ALA	0	-0.013	0.015	26.981	0.590	0.590	0.000	0.000	0.000	0.000
83	L	84	ALA	0	-0.049	-0.014	24.136	-0.187	-0.187	0.000	0.000	0.000	0.000
84	L	85	THR	0	0.011	0.007	18.561	-0.190	-0.190	0.000	0.000	0.000	0.000
85	L	86	TYR	0	0.000	-0.015	18.947	-0.058	-0.058	0.000	0.000	0.000	0.000
86	L	87	TYR	0	0.001	-0.005	13.558	0.429	0.429	0.000	0.000	0.000	0.000
87	L	89	GLN	0	0.044	0.018	8.892	-0.300	-0.300	0.000	0.000	0.000	0.000
88	L	90	GLN	0	0.095	0.036	6.762	-3.923	-3.923	0.000	0.000	0.000	0.000
89	L	91	TRP	0	0.014	0.005	8.357	2.153	2.153	0.000	0.000	0.000	0.000
90	L	92	SER	0	-0.003	0.012	9.102	-1.277	-1.277	0.000	0.000	0.000	0.000
91	L	93	THR	0	-0.036	-0.032	6.463	-3.557	-3.557	0.000	0.000	0.000	0.000
92	L	94	TYR	0	-0.053	-0.017	2.453	-4.752	-3.081	4.232	-1.943	-3.960	0.033
93	L	95	PRO	0	-0.002	0.009	2.413	-16.371	-14.393	2.616	-1.856	-2.739	0.025
94	L	96	LEU	0	-0.040	-0.027	5.325	-3.591	-3.585	-0.001	-0.002	-0.003	0.000
95	L	97	THR	0	0.000	0.014	1.826	-27.787	-28.562	7.977	-3.958	-3.244	0.048
96	L	98	PHE	0	-0.023	-0.025	4.915	-6.238	-6.221	-0.001	-0.007	-0.010	0.000
97	L	99	GLY	0	0.006	0.004	7.593	2.094	2.094	0.000	0.000	0.000	0.000
98	L	100	ALA	0	-0.030	-0.024	9.956	-1.216	-1.216	0.000	0.000	0.000	0.000
99	L	101	GLY	0	0.009	0.013	12.249	-1.247	-1.247	0.000	0.000	0.000	0.000
100	L	102	THR	0	-0.066	-0.040	15.380	0.033	0.033	0.000	0.000	0.000	0.000
101	L	103	LYS	1	0.798	0.879	18.792	-12.990	-12.990	0.000	0.000	0.000	0.000
102	L	104	LEU	0	-0.020	-0.008	22.010	-0.370	-0.370	0.000	0.000	0.000	0.000
103	L	105	GLU	-1	-0.789	-0.877	24.892	11.228	11.228	0.000	0.000	0.000	0.000
104	L	106	LEU	0	0.008	-0.004	28.074	-0.082	-0.082	0.000	0.000	0.000	0.000
105	L	107	LYS	1	0.799	0.910	31.652	-9.877	-9.877	0.000	0.000	0.000	0.000
106	L	108	ARG	1	0.820	0.894	34.181	-8.414	-8.414	0.000	0.000	0.000	0.000
107	L	109	ALA	0	0.030	0.016	37.719	0.007	0.007	0.000	0.000	0.000	0.000
108	L	110	ASP	-1	-0.806	-0.886	39.800	8.131	8.131	0.000	0.000	0.000	0.000
109	L	111	ALA	0	-0.040	-0.018	41.013	-0.175	-0.175	0.000	0.000	0.000	0.000
110	L	112	ALA	0	0.049	0.017	41.899	0.143	0.143	0.000	0.000	0.000	0.000
111	L	113	PRO	0	-0.025	0.007	41.623	0.009	0.009	0.000	0.000	0.000	0.000
112	L	114	THR	0	0.025	0.004	43.265	-0.238	-0.238	0.000	0.000	0.000	0.000
113	L	115	VAL	0	-0.005	-0.007	44.054	0.117	0.117	0.000	0.000	0.000	0.000
114	L	116	SER	0	-0.053	-0.030	45.320	-0.254	-0.254	0.000	0.000	0.000	0.000
115	L	117	ILE	0	-0.022	-0.012	45.749	0.172	0.172	0.000	0.000	0.000	0.000
116	L	118	PHE	0	-0.003	-0.006	45.398	-0.119	-0.119	0.000	0.000	0.000	0.000
117	L	119	PRO	0	0.009	0.001	47.866	0.093	0.093	0.000	0.000	0.000	0.000
118	L	120	PRO	0	0.003	0.023	48.106	0.079	0.079	0.000	0.000	0.000	0.000
119	L	121	SER	0	-0.020	-0.033	48.678	-0.101	-0.101	0.000	0.000	0.000	0.000
120	L	122	SER	0	0.012	-0.007	50.478	-0.035	-0.035	0.000	0.000	0.000	0.000
121	L	123	GLU	-1	-0.797	-0.882	49.212	6.383	6.383	0.000	0.000	0.000	0.000
122	L	124	GLN	0	0.019	0.023	44.564	-0.037	-0.037	0.000	0.000	0.000	0.000
123	L	125	LEU	0	0.033	0.008	48.928	-0.015	-0.015	0.000	0.000	0.000	0.000
124	L	126	THR	0	-0.057	-0.034	52.210	-0.078	-0.078	0.000	0.000	0.000	0.000
125	L	127	SER	0	-0.068	-0.040	48.363	-0.020	-0.020	0.000	0.000	0.000	0.000
126	L	128	GLY	0	-0.006	0.011	49.875	0.039	0.039	0.000	0.000	0.000	0.000
127	L	129	GLY	0	-0.052	-0.030	47.313	0.031	0.031	0.000	0.000	0.000	0.000
128	L	130	ALA	0	-0.006	-0.015	47.445	-0.103	-0.103	0.000	0.000	0.000	0.000
129	L	131	SER	0	-0.021	-0.018	42.704	0.049	0.049	0.000	0.000	0.000	0.000
130	L	132	VAL	0	-0.009	0.017	45.149	-0.062	-0.062	0.000	0.000	0.000	0.000
131	L	133	VAL	0	0.010	0.010	41.552	0.188	0.188	0.000	0.000	0.000	0.000
132	L	134	CYS	0	-0.068	-0.031	42.417	-0.051	-0.051	0.000	0.000	0.000	0.000
133	L	135	PHE	0	0.013	0.012	38.828	0.273	0.273	0.000	0.000	0.000	0.000
134	L	136	LEU	0	0.016	0.005	39.569	-0.210	-0.210	0.000	0.000	0.000	0.000
135	L	137	ASN	0	0.016	-0.005	38.901	0.138	0.138	0.000	0.000	0.000	0.000
136	L	138	ASN	0	-0.012	-0.017	39.509	-0.138	-0.138	0.000	0.000	0.000	0.000
137	L	139	PHE	0	0.010	0.032	36.337	-0.170	-0.170	0.000	0.000	0.000	0.000
138	L	140	TYR	0	0.007	0.004	32.978	0.254	0.254	0.000	0.000	0.000	0.000
139	L	141	PRO	0	0.033	0.002	34.593	-0.249	-0.249	0.000	0.000	0.000	0.000
140	L	142	LYS	1	0.970	0.994	28.642	-10.717	-10.717	0.000	0.000	0.000	0.000
141	L	143	ASP	-1	-0.935	-0.962	33.017	9.662	9.662	0.000	0.000	0.000	0.000
142	L	144	ILE	0	-0.017	-0.010	35.219	-0.293	-0.293	0.000	0.000	0.000	0.000
143	L	145	ASN	0	0.008	0.004	37.304	-0.017	-0.017	0.000	0.000	0.000	0.000
144	L	146	VAL	0	0.022	0.017	39.444	-0.209	-0.209	0.000	0.000	0.000	0.000
145	L	147	LYS	1	0.807	0.919	41.146	-6.972	-6.972	0.000	0.000	0.000	0.000
146	L	148	TRP	0	0.040	0.008	41.572	-0.197	-0.197	0.000	0.000	0.000	0.000
147	L	149	LYS	1	0.839	0.904	45.888	-6.560	-6.560	0.000	0.000	0.000	0.000
148	L	150	ILE	0	0.010	0.002	48.384	-0.014	-0.014	0.000	0.000	0.000	0.000
149	L	151	ASP	-1	-0.740	-0.836	51.909	5.694	5.694	0.000	0.000	0.000	0.000
150	L	152	GLY	0	0.005	0.013	54.051	-0.091	-0.091	0.000	0.000	0.000	0.000
151	L	153	SER	0	-0.024	-0.010	51.534	0.058	0.058	0.000	0.000	0.000	0.000
152	L	154	GLU	-1	-0.856	-0.920	44.992	7.051	7.051	0.000	0.000	0.000	0.000
153	L	155	ARG	1	0.790	0.880	44.899	-6.904	-6.904	0.000	0.000	0.000	0.000
154	L	156	GLN	0	-0.010	-0.017	40.324	0.206	0.206	0.000	0.000	0.000	0.000
155	L	157	ASN	0	-0.020	-0.003	40.319	0.166	0.166	0.000	0.000	0.000	0.000
156	L	158	GLY	0	0.091	0.031	40.046	-0.163	-0.163	0.000	0.000	0.000	0.000
157	L	159	VAL	0	-0.041	-0.012	38.596	-0.016	-0.016	0.000	0.000	0.000	0.000
158	L	160	LEU	0	0.002	0.012	34.737	0.254	0.254	0.000	0.000	0.000	0.000
159	L	161	ASN	0	0.024	0.007	34.426	-0.375	-0.375	0.000	0.000	0.000	0.000
160	L	162	SER	0	0.002	0.007	31.499	0.412	0.412	0.000	0.000	0.000	0.000
161	L	163	TRP	0	0.023	-0.006	30.315	-0.170	-0.170	0.000	0.000	0.000	0.000
162	L	164	THR	0	-0.016	-0.014	30.115	0.170	0.170	0.000	0.000	0.000	0.000
163	L	165	ASP	-1	-0.827	-0.914	25.801	12.590	12.590	0.000	0.000	0.000	0.000
164	L	166	GLN	0	-0.059	-0.007	28.607	-0.166	-0.166	0.000	0.000	0.000	0.000
165	L	167	ASP	-1	-0.789	-0.877	30.222	9.211	9.211	0.000	0.000	0.000	0.000
166	L	168	SER	0	-0.016	-0.020	31.526	0.091	0.091	0.000	0.000	0.000	0.000
167	L	169	LYS	1	0.805	0.894	33.291	-8.546	-8.546	0.000	0.000	0.000	0.000
168	L	170	ASP	-1	-0.785	-0.898	36.856	8.137	8.137	0.000	0.000	0.000	0.000
169	L	171	SER	0	-0.043	-0.011	32.814	-0.096	-0.096	0.000	0.000	0.000	0.000
170	L	172	THR	0	-0.046	-0.005	34.583	-0.006	-0.006	0.000	0.000	0.000	0.000
171	L	173	TYR	0	-0.014	-0.041	30.103	0.149	0.149	0.000	0.000	0.000	0.000
172	L	174	SER	0	-0.016	-0.018	34.282	-0.439	-0.439	0.000	0.000	0.000	0.000
173	L	175	MET	0	-0.056	-0.022	34.379	0.346	0.346	0.000	0.000	0.000	0.000
174	L	176	SER	0	-0.020	0.006	35.352	-0.249	-0.249	0.000	0.000	0.000	0.000
175	L	177	SER	0	0.055	0.008	36.710	0.142	0.142	0.000	0.000	0.000	0.000
176	L	178	THR	0	-0.034	-0.027	39.144	-0.173	-0.173	0.000	0.000	0.000	0.000
177	L	179	LEU	0	0.006	0.025	40.209	0.166	0.166	0.000	0.000	0.000	0.000
178	L	180	THR	0	0.003	0.004	40.534	-0.203	-0.203	0.000	0.000	0.000	0.000
179	L	181	LEU	0	-0.038	-0.005	43.245	0.052	0.052	0.000	0.000	0.000	0.000
180	L	182	THR	0	0.019	-0.017	46.446	0.065	0.065	0.000	0.000	0.000	0.000
181	L	183	LYS	1	0.830	0.902	49.054	-5.775	-5.775	0.000	0.000	0.000	0.000
182	L	184	ASP	-1	-0.810	-0.892	52.258	6.119	6.119	0.000	0.000	0.000	0.000
183	L	185	GLU	-1	-0.775	-0.856	48.839	6.427	6.427	0.000	0.000	0.000	0.000
184	L	186	TYR	0	-0.002	-0.019	51.098	-0.057	-0.057	0.000	0.000	0.000	0.000
185	L	187	GLU	-1	-0.849	-0.917	52.866	5.594	5.594	0.000	0.000	0.000	0.000
186	L	188	ARG	1	0.791	0.886	51.856	-6.154	-6.154	0.000	0.000	0.000	0.000
187	L	189	HIS	0	-0.031	0.001	53.331	-0.005	-0.005	0.000	0.000	0.000	0.000
188	L	190	ASN	0	-0.040	-0.024	56.153	-0.039	-0.039	0.000	0.000	0.000	0.000
189	L	191	SER	0	-0.063	-0.049	55.743	0.032	0.032	0.000	0.000	0.000	0.000
190	L	192	TYR	0	0.061	0.020	49.284	0.137	0.137	0.000	0.000	0.000	0.000
191	L	193	THR	0	-0.019	-0.001	49.946	-0.093	-0.093	0.000	0.000	0.000	0.000
192	L	195	GLU	-1	-0.834	-0.920	45.761	6.620	6.620	0.000	0.000	0.000	0.000
193	L	196	ALA	0	0.039	0.002	42.827	0.194	0.194	0.000	0.000	0.000	0.000
194	L	197	THR	0	-0.009	-0.003	42.832	-0.224	-0.224	0.000	0.000	0.000	0.000
195	L	198	HIS	0	0.028	0.016	38.668	0.019	0.019	0.000	0.000	0.000	0.000
196	L	199	LYS	1	0.871	0.920	38.978	-8.212	-8.212	0.000	0.000	0.000	0.000
197	L	200	THR	0	-0.038	-0.033	42.218	-0.167	-0.167	0.000	0.000	0.000	0.000
198	L	201	SER	0	-0.026	-0.014	44.973	-0.128	-0.128	0.000	0.000	0.000	0.000
199	L	202	THR	0	0.001	0.002	46.986	0.051	0.051	0.000	0.000	0.000	0.000
200	L	203	SER	0	0.000	0.016	49.094	-0.058	-0.058	0.000	0.000	0.000	0.000
201	L	204	PRO	0	0.004	0.004	47.135	0.077	0.077	0.000	0.000	0.000	0.000
202	L	205	ILE	0	0.013	-0.003	46.682	-0.176	-0.176	0.000	0.000	0.000	0.000
203	L	206	VAL	0	-0.017	-0.003	48.082	0.093	0.093	0.000	0.000	0.000	0.000
204	L	207	LYS	1	0.868	0.932	49.116	-6.520	-6.520	0.000	0.000	0.000	0.000
205	L	208	SER	0	-0.019	-0.017	50.357	0.048	0.048	0.000	0.000	0.000	0.000
206	L	209	PHE	0	0.013	0.010	50.321	-0.056	-0.056	0.000	0.000	0.000	0.000
207	L	210	ASN	0	0.041	0.004	54.979	-0.010	-0.010	0.000	0.000	0.000	0.000
208	L	211	ARG	1	0.871	0.957	55.295	-5.680	-5.680	0.000	0.000	0.000	0.000

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