FMO DATABASE

FMODB ID: 3JMGL

Calculation Name: 3C4B-A-Xray372

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid

ligand 3-letter code: OCS

PDB ID: 3C4B

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R418

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	245
LigandCharge	OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2993619.494738
FMO2-HF: Nuclear repulsion	2895154.557459
FMO2-HF: Total energy	-98464.937279
FMO2-MP2: Total energy	-98754.312317

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:1638:ASP)

Summations of interaction energy for fragment #1(A:1638: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.
-161.397	-164.219	35.144	-17.244	-15.078	0.175

Interaction energy analysis for fragmet #1(A:1638:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.763 / q_NPA : -0.864

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	1640	GLU	-1	-0.827	-0.903	2.733	33.407	37.589	0.829	-2.454	-2.557	0.018
4	A	1641	LYS	1	0.834	0.895	1.686	-159.025	-167.106	34.279	-14.272	-11.926	0.153
5	A	1642	THR	0	-0.018	-0.013	3.405	-15.157	-14.080	0.036	-0.518	-0.595	0.004
6	A	1643	LEU	0	0.006	-0.001	5.725	-6.175	-6.175	0.000	0.000	0.000	0.000
7	A	1644	ASN	0	-0.071	-0.064	6.177	-8.125	-8.125	0.000	0.000	0.000	0.000
8	A	1645	HIS	0	0.003	0.014	7.825	-3.107	-3.107	0.000	0.000	0.000	0.000
9	A	1646	LEU	0	-0.023	-0.012	9.676	-2.981	-2.981	0.000	0.000	0.000	0.000
10	A	1647	ILE	0	-0.035	-0.015	11.045	-2.227	-2.227	0.000	0.000	0.000	0.000
11	A	1648	SER	0	-0.037	-0.017	12.043	-1.303	-1.303	0.000	0.000	0.000	0.000
12	A	1649	GLY	0	0.012	0.003	14.342	-0.866	-0.866	0.000	0.000	0.000	0.000
13	A	1650	PHE	0	-0.018	-0.022	16.172	-1.133	-1.133	0.000	0.000	0.000	0.000
14	A	1651	GLU	-1	-0.854	-0.919	16.265	17.337	17.337	0.000	0.000	0.000	0.000
15	A	1652	THR	0	-0.046	-0.026	19.316	-0.957	-0.957	0.000	0.000	0.000	0.000
16	A	1653	PHE	0	0.016	0.021	21.260	-0.620	-0.620	0.000	0.000	0.000	0.000
17	A	1654	GLU	-1	-0.745	-0.869	18.631	16.540	16.540	0.000	0.000	0.000	0.000
18	A	1655	LYS	1	0.890	0.936	22.345	-13.298	-13.298	0.000	0.000	0.000	0.000
19	A	1656	LYS	1	0.823	0.926	25.001	-10.985	-10.985	0.000	0.000	0.000	0.000
20	A	1657	ILE	0	-0.033	-0.009	23.091	-0.462	-0.462	0.000	0.000	0.000	0.000
21	A	1658	ASN	0	-0.047	-0.018	26.976	-0.111	-0.111	0.000	0.000	0.000	0.000
22	A	1659	TYR	0	-0.024	-0.040	21.696	-0.408	-0.408	0.000	0.000	0.000	0.000
23	A	1660	ARG	1	0.899	0.953	18.067	-16.087	-16.087	0.000	0.000	0.000	0.000
24	A	1661	PHE	0	0.005	0.004	17.240	-0.082	-0.082	0.000	0.000	0.000	0.000
25	A	1662	LYS	1	0.762	0.869	17.460	-13.509	-13.509	0.000	0.000	0.000	0.000
26	A	1663	ASN	0	0.002	0.001	13.120	2.689	2.689	0.000	0.000	0.000	0.000
27	A	1664	LYS	1	0.825	0.888	11.720	-19.974	-19.974	0.000	0.000	0.000	0.000
28	A	1665	ALA	0	0.060	0.037	11.367	-0.483	-0.483	0.000	0.000	0.000	0.000
29	A	1666	TYR	0	-0.011	-0.013	12.974	-0.577	-0.577	0.000	0.000	0.000	0.000
30	A	1667	LEU	0	0.002	0.012	16.148	-0.885	-0.885	0.000	0.000	0.000	0.000
31	A	1668	LEU	0	0.036	0.015	11.514	-0.614	-0.614	0.000	0.000	0.000	0.000
32	A	1669	GLN	0	0.000	0.009	15.362	-1.597	-1.597	0.000	0.000	0.000	0.000
33	A	1670	ALA	0	-0.009	0.000	17.287	-0.752	-0.752	0.000	0.000	0.000	0.000
34	A	1671	PHE	0	0.028	0.010	19.019	-0.855	-0.855	0.000	0.000	0.000	0.000
35	A	1672	THR	0	-0.036	-0.004	15.753	0.094	0.094	0.000	0.000	0.000	0.000
36	A	1673	HIS	0	0.082	0.070	18.415	-0.105	-0.105	0.000	0.000	0.000	0.000
37	A	1674	ALA	0	0.041	0.016	19.261	0.560	0.560	0.000	0.000	0.000	0.000
38	A	1675	SER	0	-0.057	-0.044	19.616	0.280	0.280	0.000	0.000	0.000	0.000
39	A	1676	TYR	0	-0.028	-0.014	13.896	-0.103	-0.103	0.000	0.000	0.000	0.000
40	A	1677	HIS	0	0.039	0.011	14.414	0.643	0.643	0.000	0.000	0.000	0.000
41	A	1678	TYR	0	-0.034	-0.016	12.104	0.772	0.772	0.000	0.000	0.000	0.000
42	A	1679	ASN	0	-0.033	-0.033	10.701	3.334	3.334	0.000	0.000	0.000	0.000
43	A	1680	THR	0	0.002	0.001	7.044	-0.515	-0.515	0.000	0.000	0.000	0.000
44	A	1681	ILE	0	-0.043	-0.016	6.099	1.407	1.407	0.000	0.000	0.000	0.000
45	A	1682	THR	0	-0.094	-0.049	8.864	0.322	0.322	0.000	0.000	0.000	0.000
46	A	1683	ASP	-1	-0.792	-0.866	12.671	14.674	14.674	0.000	0.000	0.000	0.000
47	A	1684	OCS	-1	-0.918	-0.955	16.094	13.801	13.801	0.000	0.000	0.000	0.000
48	A	1685	TYR	0	-0.021	-0.028	18.562	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	1686	GLN	0	0.020	-0.004	21.725	-0.771	-0.771	0.000	0.000	0.000	0.000
50	A	1687	ARG	1	0.830	0.893	19.861	-14.857	-14.857	0.000	0.000	0.000	0.000
51	A	1688	LEU	0	-0.037	-0.018	19.790	-0.296	-0.296	0.000	0.000	0.000	0.000
52	A	1689	GLU	-1	-0.869	-0.952	24.291	10.582	10.582	0.000	0.000	0.000	0.000
53	A	1690	PHE	0	-0.017	0.000	27.006	-0.399	-0.399	0.000	0.000	0.000	0.000
54	A	1691	LEU	0	-0.040	-0.016	25.454	-0.284	-0.284	0.000	0.000	0.000	0.000
55	A	1692	GLY	0	0.024	-0.005	28.057	-0.252	-0.252	0.000	0.000	0.000	0.000
56	A	1693	ASP	-1	-0.871	-0.890	29.220	8.867	8.867	0.000	0.000	0.000	0.000
57	A	1694	ALA	0	0.030	0.013	32.506	-0.305	-0.305	0.000	0.000	0.000	0.000
58	A	1695	ILE	0	-0.036	-0.014	28.989	-0.270	-0.270	0.000	0.000	0.000	0.000
59	A	1696	LEU	0	-0.002	-0.007	31.124	-0.265	-0.265	0.000	0.000	0.000	0.000
60	A	1697	ASP	-1	-0.765	-0.868	34.421	7.696	7.696	0.000	0.000	0.000	0.000
61	A	1698	TYR	0	-0.018	0.013	35.997	-0.408	-0.408	0.000	0.000	0.000	0.000
62	A	1699	LEU	0	-0.016	-0.010	33.334	-0.253	-0.253	0.000	0.000	0.000	0.000
63	A	1700	ILE	0	0.014	0.003	36.741	-0.233	-0.233	0.000	0.000	0.000	0.000
64	A	1701	THR	0	-0.055	-0.052	39.807	-0.322	-0.322	0.000	0.000	0.000	0.000
65	A	1702	LYS	1	0.815	0.887	40.194	-7.875	-7.875	0.000	0.000	0.000	0.000
66	A	1703	HIS	0	0.022	0.009	41.195	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	1704	LEU	0	-0.017	-0.013	43.150	-0.208	-0.208	0.000	0.000	0.000	0.000
68	A	1705	TYR	0	-0.089	-0.045	45.709	-0.275	-0.275	0.000	0.000	0.000	0.000
69	A	1706	GLU	-1	-0.862	-0.910	44.209	7.162	7.162	0.000	0.000	0.000	0.000
70	A	1707	ASP	-1	-0.737	-0.820	47.772	6.386	6.386	0.000	0.000	0.000	0.000
71	A	1708	PRO	0	0.035	0.006	49.213	-0.156	-0.156	0.000	0.000	0.000	0.000
72	A	1709	ARG	1	0.730	0.806	48.101	-6.658	-6.658	0.000	0.000	0.000	0.000
73	A	1710	GLN	0	-0.053	-0.030	52.978	-0.261	-0.261	0.000	0.000	0.000	0.000
74	A	1711	HIS	0	0.029	0.014	49.805	-0.274	-0.274	0.000	0.000	0.000	0.000
75	A	1712	SER	0	-0.062	-0.032	53.777	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	1713	PRO	0	0.045	-0.005	52.653	0.051	0.051	0.000	0.000	0.000	0.000
77	A	1714	GLY	0	-0.011	0.023	51.979	0.092	0.092	0.000	0.000	0.000	0.000
78	A	1715	VAL	0	0.078	0.043	51.676	0.088	0.088	0.000	0.000	0.000	0.000
79	A	1716	LEU	0	-0.017	-0.007	48.518	0.094	0.094	0.000	0.000	0.000	0.000
80	A	1717	THR	0	-0.003	-0.006	47.467	0.190	0.190	0.000	0.000	0.000	0.000
81	A	1718	ASP	-1	-0.916	-0.950	47.338	6.304	6.304	0.000	0.000	0.000	0.000
82	A	1719	LEU	0	-0.025	-0.018	46.350	0.114	0.114	0.000	0.000	0.000	0.000
83	A	1720	ARG	1	0.877	0.920	41.570	-7.352	-7.352	0.000	0.000	0.000	0.000
84	A	1721	SER	0	-0.014	-0.016	42.549	0.201	0.201	0.000	0.000	0.000	0.000
85	A	1722	ALA	0	-0.046	-0.019	43.238	0.113	0.113	0.000	0.000	0.000	0.000
86	A	1723	LEU	0	-0.032	-0.013	40.868	0.083	0.083	0.000	0.000	0.000	0.000
87	A	1724	VAL	0	-0.031	-0.007	37.354	0.228	0.228	0.000	0.000	0.000	0.000
88	A	1725	ASN	0	-0.021	-0.013	38.011	0.075	0.075	0.000	0.000	0.000	0.000
89	A	1726	ASN	0	0.033	0.005	31.982	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	1727	THR	0	0.074	0.033	35.223	0.247	0.247	0.000	0.000	0.000	0.000
91	A	1728	ILE	0	-0.029	0.001	37.435	0.024	0.024	0.000	0.000	0.000	0.000
92	A	1729	PHE	0	0.033	0.021	32.639	0.116	0.116	0.000	0.000	0.000	0.000
93	A	1730	ALA	0	0.062	0.030	32.473	0.245	0.245	0.000	0.000	0.000	0.000
94	A	1731	SER	0	-0.077	-0.049	33.425	0.051	0.051	0.000	0.000	0.000	0.000
95	A	1732	LEU	0	-0.026	-0.020	33.971	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	1733	ALA	0	0.006	0.008	29.315	0.185	0.185	0.000	0.000	0.000	0.000
97	A	1734	VAL	0	-0.001	0.005	29.976	0.292	0.292	0.000	0.000	0.000	0.000
98	A	1735	LYS	1	0.896	0.965	31.924	-8.547	-8.547	0.000	0.000	0.000	0.000
99	A	1736	TYR	0	-0.066	-0.067	29.924	-0.148	-0.148	0.000	0.000	0.000	0.000
100	A	1737	ASP	-1	-0.804	-0.892	27.222	10.983	10.983	0.000	0.000	0.000	0.000
101	A	1738	TYR	0	0.031	0.009	25.395	0.341	0.341	0.000	0.000	0.000	0.000
102	A	1739	HIS	0	0.109	0.041	24.799	0.644	0.644	0.000	0.000	0.000	0.000
103	A	1740	LYS	1	0.828	0.912	24.744	-10.610	-10.610	0.000	0.000	0.000	0.000
104	A	1741	TYR	0	-0.022	-0.014	20.387	0.253	0.253	0.000	0.000	0.000	0.000
105	A	1742	PHE	0	0.023	0.023	20.288	0.869	0.869	0.000	0.000	0.000	0.000
106	A	1743	LYS	1	0.858	0.936	16.262	-16.130	-16.130	0.000	0.000	0.000	0.000
107	A	1744	ALA	0	0.032	0.021	19.311	0.008	0.008	0.000	0.000	0.000	0.000
108	A	1745	VAL	0	-0.015	-0.026	18.519	0.239	0.239	0.000	0.000	0.000	0.000
109	A	1746	SER	0	0.025	0.013	21.664	-0.345	-0.345	0.000	0.000	0.000	0.000
110	A	1747	PRO	0	0.017	0.005	25.395	0.014	0.014	0.000	0.000	0.000	0.000
111	A	1748	GLU	-1	-0.847	-0.924	27.673	9.689	9.689	0.000	0.000	0.000	0.000
112	A	1749	LEU	0	-0.014	-0.001	25.874	-0.176	-0.176	0.000	0.000	0.000	0.000
113	A	1750	PHE	0	-0.013	-0.021	22.767	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	1751	HIS	0	-0.035	0.001	28.463	-0.169	-0.169	0.000	0.000	0.000	0.000
115	A	1752	VAL	0	0.026	0.011	32.036	-0.173	-0.173	0.000	0.000	0.000	0.000
116	A	1753	ILE	0	-0.047	-0.031	27.404	-0.116	-0.116	0.000	0.000	0.000	0.000
117	A	1754	ASP	-1	-0.896	-0.950	30.513	10.060	10.060	0.000	0.000	0.000	0.000
118	A	1755	ASP	-1	-0.875	-0.938	32.810	8.132	8.132	0.000	0.000	0.000	0.000
119	A	1756	PHE	0	-0.001	-0.012	34.488	-0.233	-0.233	0.000	0.000	0.000	0.000
120	A	1757	VAL	0	-0.056	-0.036	31.563	-0.120	-0.120	0.000	0.000	0.000	0.000
121	A	1758	LYS	1	0.812	0.892	34.907	-7.750	-7.750	0.000	0.000	0.000	0.000
122	A	1759	PHE	0	0.033	0.023	37.812	-0.160	-0.160	0.000	0.000	0.000	0.000
123	A	1760	GLN	0	0.003	0.007	36.963	-0.314	-0.314	0.000	0.000	0.000	0.000
124	A	1761	LEU	0	-0.040	-0.006	35.438	-0.067	-0.067	0.000	0.000	0.000	0.000
125	A	1762	GLU	-1	-0.762	-0.864	39.369	7.309	7.309	0.000	0.000	0.000	0.000
126	A	1763	LYS	1	0.813	0.911	41.205	-7.768	-7.768	0.000	0.000	0.000	0.000
127	A	1764	ASN	0	-0.137	-0.077	40.407	-0.248	-0.248	0.000	0.000	0.000	0.000
128	A	1765	GLU	-1	-1.010	-0.994	42.664	7.058	7.058	0.000	0.000	0.000	0.000
129	A	1784	GLU	-1	-0.910	-0.972	43.478	7.224	7.224	0.000	0.000	0.000	0.000
130	A	1785	ASP	-1	-0.968	-0.991	44.358	6.640	6.640	0.000	0.000	0.000	0.000
131	A	1786	ILE	0	-0.048	-0.011	38.646	0.132	0.132	0.000	0.000	0.000	0.000
132	A	1787	GLU	-1	-0.867	-0.921	36.101	8.488	8.488	0.000	0.000	0.000	0.000
133	A	1788	VAL	0	0.027	0.005	35.321	0.188	0.188	0.000	0.000	0.000	0.000
134	A	1789	PRO	0	0.020	0.025	31.074	0.064	0.064	0.000	0.000	0.000	0.000
135	A	1790	LYS	1	0.839	0.897	31.623	-8.480	-8.480	0.000	0.000	0.000	0.000
136	A	1791	ALA	0	0.058	0.043	26.575	0.074	0.074	0.000	0.000	0.000	0.000
137	A	1792	MET	0	-0.034	-0.009	26.311	0.373	0.373	0.000	0.000	0.000	0.000
138	A	1793	GLY	0	0.022	-0.003	29.532	0.070	0.070	0.000	0.000	0.000	0.000
139	A	1794	ASP	-1	-0.774	-0.868	27.410	10.481	10.481	0.000	0.000	0.000	0.000
140	A	1795	ILE	0	-0.010	-0.002	23.915	0.227	0.227	0.000	0.000	0.000	0.000
141	A	1796	PHE	0	-0.022	-0.004	25.994	0.181	0.181	0.000	0.000	0.000	0.000
142	A	1797	GLH	0	-0.066	-0.055	28.649	-0.068	-0.068	0.000	0.000	0.000	0.000
143	A	1798	SER	0	-0.001	-0.018	23.433	0.081	0.081	0.000	0.000	0.000	0.000
144	A	1799	LEU	0	-0.002	0.000	22.201	0.459	0.459	0.000	0.000	0.000	0.000
145	A	1800	ALA	0	0.020	0.020	24.449	0.168	0.168	0.000	0.000	0.000	0.000
146	A	1801	GLY	0	0.038	0.017	25.771	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	1802	ALA	0	-0.022	-0.008	20.549	0.323	0.323	0.000	0.000	0.000	0.000
148	A	1803	ILE	0	0.012	0.002	21.913	0.444	0.444	0.000	0.000	0.000	0.000
149	A	1804	TYR	0	0.026	0.035	23.914	0.079	0.079	0.000	0.000	0.000	0.000
150	A	1805	MET	0	-0.029	-0.013	20.524	0.225	0.225	0.000	0.000	0.000	0.000
151	A	1806	ASP	-1	-0.755	-0.842	18.576	16.797	16.797	0.000	0.000	0.000	0.000
152	A	1807	SER	0	-0.024	-0.028	21.039	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	1808	GLY	0	-0.033	-0.023	24.363	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	1809	MET	0	-0.046	-0.025	25.435	-0.419	-0.419	0.000	0.000	0.000	0.000
155	A	1810	SER	0	-0.018	-0.007	27.821	-0.460	-0.460	0.000	0.000	0.000	0.000
156	A	1811	LEU	0	0.045	0.008	29.455	0.209	0.209	0.000	0.000	0.000	0.000
157	A	1812	GLU	-1	-0.868	-0.917	32.119	9.516	9.516	0.000	0.000	0.000	0.000
158	A	1813	VAL	0	-0.003	-0.008	26.731	-0.071	-0.071	0.000	0.000	0.000	0.000
159	A	1814	VAL	0	0.025	0.028	27.648	0.109	0.109	0.000	0.000	0.000	0.000
160	A	1815	TRP	0	0.022	0.001	29.683	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	1816	GLN	0	-0.040	-0.027	31.228	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	1817	VAL	0	0.006	0.020	27.155	-0.081	-0.081	0.000	0.000	0.000	0.000
163	A	1818	TYR	0	0.004	-0.042	27.652	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	1819	TYR	0	-0.011	0.002	32.480	-0.313	-0.313	0.000	0.000	0.000	0.000
165	A	1820	PRO	0	-0.011	-0.018	33.610	-0.268	-0.268	0.000	0.000	0.000	0.000
166	A	1821	MET	0	-0.032	0.013	29.045	-0.116	-0.116	0.000	0.000	0.000	0.000
167	A	1822	MET	0	0.029	0.029	34.497	-0.111	-0.111	0.000	0.000	0.000	0.000
168	A	1823	GLN	0	0.000	0.013	37.145	-0.165	-0.165	0.000	0.000	0.000	0.000
169	A	1824	PRO	0	0.026	0.001	39.051	-0.230	-0.230	0.000	0.000	0.000	0.000
170	A	1825	LEU	0	0.007	0.011	39.392	-0.224	-0.224	0.000	0.000	0.000	0.000
171	A	1826	ILE	0	0.045	0.019	38.844	-0.186	-0.186	0.000	0.000	0.000	0.000
172	A	1827	GLU	-1	-0.822	-0.854	42.860	6.534	6.534	0.000	0.000	0.000	0.000
173	A	1828	LYS	1	0.917	0.947	45.120	-6.856	-6.856	0.000	0.000	0.000	0.000
174	A	1829	PHE	0	-0.008	-0.010	43.971	-0.177	-0.177	0.000	0.000	0.000	0.000
175	A	1830	SER	0	-0.006	-0.026	46.273	-0.176	-0.176	0.000	0.000	0.000	0.000
176	A	1831	ALA	0	-0.042	-0.014	48.840	-0.164	-0.164	0.000	0.000	0.000	0.000
177	A	1832	ASN	0	-0.070	-0.038	50.306	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	1833	VAL	0	0.021	0.037	50.387	-0.092	-0.092	0.000	0.000	0.000	0.000
179	A	1834	PRO	0	-0.026	-0.024	53.080	-0.093	-0.093	0.000	0.000	0.000	0.000
180	A	1835	ARG	1	0.821	0.893	55.670	-5.620	-5.620	0.000	0.000	0.000	0.000
181	A	1836	SER	0	-0.015	-0.002	56.696	-0.132	-0.132	0.000	0.000	0.000	0.000
182	A	1837	PRO	0	-0.036	-0.018	58.516	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	1838	VAL	0	-0.027	-0.037	61.454	-0.072	-0.072	0.000	0.000	0.000	0.000
184	A	1839	ARG	1	0.864	0.948	56.845	-5.603	-5.603	0.000	0.000	0.000	0.000
185	A	1840	GLU	-1	-0.769	-0.897	60.204	5.186	5.186	0.000	0.000	0.000	0.000
186	A	1841	LEU	0	-0.057	-0.032	61.412	-0.064	-0.064	0.000	0.000	0.000	0.000
187	A	1842	LEU	0	-0.037	-0.029	62.523	-0.047	-0.047	0.000	0.000	0.000	0.000
188	A	1843	GLU	-1	-0.745	-0.831	57.531	5.609	5.609	0.000	0.000	0.000	0.000
189	A	1844	MET	0	-0.062	-0.023	62.059	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	1845	GLU	-1	-0.873	-0.915	65.418	4.525	4.525	0.000	0.000	0.000	0.000
191	A	1846	PRO	0	0.001	0.012	64.265	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	1847	GLU	-1	-0.903	-0.953	66.132	4.739	4.739	0.000	0.000	0.000	0.000
193	A	1848	THR	0	0.021	-0.027	69.364	-0.063	-0.063	0.000	0.000	0.000	0.000
194	A	1849	ALA	0	-0.019	0.001	68.528	-0.074	-0.074	0.000	0.000	0.000	0.000
195	A	1850	LYS	1	0.857	0.920	69.746	-4.498	-4.498	0.000	0.000	0.000	0.000
196	A	1851	PHE	0	-0.025	-0.019	66.025	-0.055	-0.055	0.000	0.000	0.000	0.000
197	A	1852	SER	0	0.020	0.003	70.628	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	1853	PRO	0	0.067	0.024	71.363	0.083	0.083	0.000	0.000	0.000	0.000
199	A	1854	ALA	0	-0.025	0.003	70.088	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	1855	GLU	-1	-0.746	-0.838	72.147	4.131	4.131	0.000	0.000	0.000	0.000
201	A	1856	ARG	1	0.908	0.951	74.407	-4.099	-4.099	0.000	0.000	0.000	0.000
202	A	1857	THR	0	-0.059	-0.059	74.510	-0.053	-0.053	0.000	0.000	0.000	0.000
203	A	1858	TYR	0	0.040	0.011	76.886	0.029	0.029	0.000	0.000	0.000	0.000
204	A	1859	ASP	-1	-0.761	-0.839	75.113	4.315	4.315	0.000	0.000	0.000	0.000
205	A	1860	GLY	0	0.014	0.016	73.756	0.053	0.053	0.000	0.000	0.000	0.000
206	A	1861	LYS	1	0.812	0.896	70.682	-4.374	-4.374	0.000	0.000	0.000	0.000
207	A	1862	VAL	0	0.005	0.008	68.489	-0.044	-0.044	0.000	0.000	0.000	0.000
208	A	1863	ARG	1	0.837	0.894	71.209	-4.152	-4.152	0.000	0.000	0.000	0.000
209	A	1864	VAL	0	-0.012	-0.008	69.186	0.016	0.016	0.000	0.000	0.000	0.000
210	A	1865	THR	0	0.011	-0.001	72.521	-0.053	-0.053	0.000	0.000	0.000	0.000
211	A	1866	VAL	0	-0.019	-0.003	69.600	0.045	0.045	0.000	0.000	0.000	0.000
212	A	1867	GLU	-1	-0.784	-0.870	72.630	4.084	4.084	0.000	0.000	0.000	0.000
213	A	1868	VAL	0	0.026	0.004	71.560	0.078	0.078	0.000	0.000	0.000	0.000
214	A	1869	VAL	0	0.051	0.022	74.122	-0.069	-0.069	0.000	0.000	0.000	0.000
215	A	1870	GLY	0	0.018	0.017	75.914	0.027	0.027	0.000	0.000	0.000	0.000
216	A	1871	LYS	1	0.825	0.915	73.596	-4.369	-4.369	0.000	0.000	0.000	0.000
217	A	1872	GLY	0	0.018	0.013	77.052	-0.026	-0.026	0.000	0.000	0.000	0.000
218	A	1873	LYS	1	0.797	0.883	76.602	-4.021	-4.021	0.000	0.000	0.000	0.000
219	A	1874	PHE	0	0.018	0.013	73.149	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	1875	LYS	1	0.907	0.940	73.887	-4.117	-4.117	0.000	0.000	0.000	0.000
221	A	1876	GLY	0	-0.010	-0.010	70.698	0.026	0.026	0.000	0.000	0.000	0.000
222	A	1877	VAL	0	0.003	-0.014	70.684	-0.041	-0.041	0.000	0.000	0.000	0.000
223	A	1878	GLY	0	0.010	0.001	67.523	0.058	0.058	0.000	0.000	0.000	0.000
224	A	1879	ARG	1	1.013	1.006	60.765	-5.210	-5.210	0.000	0.000	0.000	0.000
225	A	1880	SER	0	0.069	0.030	62.492	0.025	0.025	0.000	0.000	0.000	0.000
226	A	1881	TYR	0	0.038	0.005	65.415	0.011	0.011	0.000	0.000	0.000	0.000
227	A	1882	ARG	1	1.005	1.007	56.511	-5.659	-5.659	0.000	0.000	0.000	0.000
228	A	1883	ILE	0	0.010	0.010	62.232	0.003	0.003	0.000	0.000	0.000	0.000
229	A	1884	ALA	0	0.005	0.011	64.424	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	1885	LYS	1	0.983	0.993	64.678	-5.004	-5.004	0.000	0.000	0.000	0.000
231	A	1886	SER	0	0.012	0.013	62.483	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	1887	ALA	0	-0.043	-0.030	64.711	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	1888	ALA	0	0.018	0.012	67.865	-0.039	-0.039	0.000	0.000	0.000	0.000
234	A	1889	ALA	0	0.042	0.020	65.597	-0.046	-0.046	0.000	0.000	0.000	0.000
235	A	1890	ARG	1	0.947	0.984	61.980	-5.086	-5.086	0.000	0.000	0.000	0.000
236	A	1891	ARG	1	0.852	0.927	67.240	-4.465	-4.465	0.000	0.000	0.000	0.000
237	A	1892	ALA	0	0.058	0.026	69.755	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	1893	LEU	0	0.010	-0.001	64.287	-0.039	-0.039	0.000	0.000	0.000	0.000
239	A	1894	ARG	1	0.902	0.959	68.451	-4.600	-4.600	0.000	0.000	0.000	0.000
240	A	1895	SER	0	0.023	0.018	70.593	-0.032	-0.032	0.000	0.000	0.000	0.000
241	A	1896	LEU	0	-0.013	0.000	68.249	-0.039	-0.039	0.000	0.000	0.000	0.000
242	A	1897	LYS	1	0.870	0.925	64.383	-4.981	-4.981	0.000	0.000	0.000	0.000
243	A	1898	ALA	0	-0.018	-0.006	69.759	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	1899	ASN	0	-0.025	-0.004	72.923	-0.053	-0.053	0.000	0.000	0.000	0.000
245	A	1900	GLN	0	0.033	0.038	74.698	-0.075	-0.075	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1638:ASP)