FMO DATABASE

FMODB ID: NNL6Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2989708.148235
FMO2-HF: Nuclear repulsion	2891245.338649
FMO2-HF: Total energy	-98462.809586
FMO2-MP2: Total energy	-98752.451623

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.
-100.693	-91.011	8.38	-8.062	-10	0.095

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 : -0.886 / q_NPA : -0.961

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	-0.860	-0.929	2.617	32.093	35.559	1.042	-1.923	-2.585	0.017
4	A	1641	LYS	1	0.876	0.939	2.078	-103.410	-97.947	7.322	-5.769	-7.016	0.076
5	A	1642	THR	0	-0.003	0.009	3.362	-12.513	-11.760	0.016	-0.370	-0.399	0.002
6	A	1643	LEU	0	0.030	0.008	5.784	-5.843	-5.843	0.000	0.000	0.000	0.000
7	A	1644	ASN	0	-0.035	-0.026	6.314	-6.549	-6.549	0.000	0.000	0.000	0.000
8	A	1645	HIS	0	-0.012	-0.001	8.205	-3.119	-3.119	0.000	0.000	0.000	0.000
9	A	1646	LEU	0	-0.014	-0.006	9.687	-2.681	-2.681	0.000	0.000	0.000	0.000
10	A	1647	ILE	0	-0.030	-0.017	11.133	-2.222	-2.222	0.000	0.000	0.000	0.000
11	A	1648	SER	0	-0.020	0.003	12.711	-1.385	-1.385	0.000	0.000	0.000	0.000
12	A	1649	GLY	0	0.003	0.003	14.836	-0.777	-0.777	0.000	0.000	0.000	0.000
13	A	1650	PHE	0	-0.023	-0.027	16.370	-1.086	-1.086	0.000	0.000	0.000	0.000
14	A	1651	GLU	-1	-0.880	-0.932	16.575	17.491	17.491	0.000	0.000	0.000	0.000
15	A	1652	THR	0	-0.041	-0.035	19.657	-0.653	-0.653	0.000	0.000	0.000	0.000
16	A	1653	PHE	0	0.028	0.025	21.558	-0.648	-0.648	0.000	0.000	0.000	0.000
17	A	1654	GLU	-1	-0.761	-0.870	18.468	16.632	16.632	0.000	0.000	0.000	0.000
18	A	1655	LYS	1	0.885	0.937	22.563	-13.649	-13.649	0.000	0.000	0.000	0.000
19	A	1656	LYS	1	0.888	0.976	25.268	-10.820	-10.820	0.000	0.000	0.000	0.000
20	A	1657	ILE	0	-0.009	-0.010	23.610	-0.453	-0.453	0.000	0.000	0.000	0.000
21	A	1658	ASN	0	-0.064	-0.016	26.862	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	1659	TYR	0	-0.009	-0.034	21.497	-0.463	-0.463	0.000	0.000	0.000	0.000
23	A	1660	ARG	1	0.906	0.958	17.362	-16.085	-16.085	0.000	0.000	0.000	0.000
24	A	1661	PHE	0	0.019	-0.002	17.294	-0.109	-0.109	0.000	0.000	0.000	0.000
25	A	1662	LYS	1	0.857	0.919	17.262	-13.552	-13.552	0.000	0.000	0.000	0.000
26	A	1663	ASN	0	0.013	0.013	13.162	2.444	2.444	0.000	0.000	0.000	0.000
27	A	1664	LYS	1	0.856	0.899	12.024	-20.158	-20.158	0.000	0.000	0.000	0.000
28	A	1665	ALA	0	0.066	0.045	11.469	-0.428	-0.428	0.000	0.000	0.000	0.000
29	A	1666	TYR	0	-0.026	-0.022	13.046	-0.851	-0.851	0.000	0.000	0.000	0.000
30	A	1667	LEU	0	-0.001	0.013	16.495	-0.941	-0.941	0.000	0.000	0.000	0.000
31	A	1668	LEU	0	0.034	0.009	12.031	-0.685	-0.685	0.000	0.000	0.000	0.000
32	A	1669	GLN	0	-0.021	0.002	15.755	-1.682	-1.682	0.000	0.000	0.000	0.000
33	A	1670	ALA	0	0.022	0.007	17.404	-0.789	-0.789	0.000	0.000	0.000	0.000
34	A	1671	PHE	0	-0.006	-0.001	19.249	-0.878	-0.878	0.000	0.000	0.000	0.000
35	A	1672	THR	0	-0.022	-0.002	16.095	0.231	0.231	0.000	0.000	0.000	0.000
36	A	1673	HIS	0	0.064	0.057	18.648	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	1674	ALA	0	0.061	0.028	19.448	0.592	0.592	0.000	0.000	0.000	0.000
38	A	1675	SER	0	-0.054	-0.043	19.943	0.411	0.411	0.000	0.000	0.000	0.000
39	A	1676	TYR	0	-0.004	-0.009	14.031	0.498	0.498	0.000	0.000	0.000	0.000
40	A	1677	HIS	0	0.059	0.017	14.409	0.618	0.618	0.000	0.000	0.000	0.000
41	A	1678	TYR	0	-0.053	-0.026	12.208	0.793	0.793	0.000	0.000	0.000	0.000
42	A	1679	ASN	0	-0.031	-0.016	10.651	3.697	3.697	0.000	0.000	0.000	0.000
43	A	1680	THR	0	0.001	0.005	7.515	-0.566	-0.566	0.000	0.000	0.000	0.000
44	A	1681	ILE	0	-0.049	-0.033	6.628	1.818	1.818	0.000	0.000	0.000	0.000
45	A	1682	THR	0	-0.084	-0.045	9.692	0.181	0.181	0.000	0.000	0.000	0.000
46	A	1683	ASP	-1	-0.897	-0.935	13.276	15.342	15.342	0.000	0.000	0.000	0.000
47	A	1684	OCS	-1	-0.872	-0.930	16.859	14.530	14.530	0.000	0.000	0.000	0.000
48	A	1685	TYR	0	-0.074	-0.053	19.062	0.064	0.064	0.000	0.000	0.000	0.000
49	A	1686	GLN	0	0.027	0.001	21.879	-0.898	-0.898	0.000	0.000	0.000	0.000
50	A	1687	ARG	1	0.954	0.982	21.509	-14.368	-14.368	0.000	0.000	0.000	0.000
51	A	1688	LEU	0	-0.023	-0.011	20.115	-0.441	-0.441	0.000	0.000	0.000	0.000
52	A	1689	GLU	-1	-0.865	-0.942	24.535	10.676	10.676	0.000	0.000	0.000	0.000
53	A	1690	PHE	0	-0.035	-0.008	27.346	-0.466	-0.466	0.000	0.000	0.000	0.000
54	A	1691	LEU	0	-0.046	-0.023	25.913	-0.320	-0.320	0.000	0.000	0.000	0.000
55	A	1692	GLY	0	0.025	-0.006	28.104	-0.318	-0.318	0.000	0.000	0.000	0.000
56	A	1693	ASP	-1	-0.849	-0.851	29.336	8.945	8.945	0.000	0.000	0.000	0.000
57	A	1694	ALA	0	0.031	0.014	32.559	-0.348	-0.348	0.000	0.000	0.000	0.000
58	A	1695	ILE	0	-0.038	-0.015	28.871	-0.279	-0.279	0.000	0.000	0.000	0.000
59	A	1696	LEU	0	-0.018	-0.015	31.286	-0.288	-0.288	0.000	0.000	0.000	0.000
60	A	1697	ASP	-1	-0.848	-0.920	34.506	7.849	7.849	0.000	0.000	0.000	0.000
61	A	1698	TYR	0	-0.004	-0.001	36.130	-0.337	-0.337	0.000	0.000	0.000	0.000
62	A	1699	LEU	0	-0.023	-0.015	33.260	-0.262	-0.262	0.000	0.000	0.000	0.000
63	A	1700	ILE	0	0.014	0.007	36.781	-0.244	-0.244	0.000	0.000	0.000	0.000
64	A	1701	THR	0	-0.037	-0.025	39.745	-0.355	-0.355	0.000	0.000	0.000	0.000
65	A	1702	LYS	1	0.876	0.950	39.851	-8.093	-8.093	0.000	0.000	0.000	0.000
66	A	1703	HIS	0	0.030	0.016	41.174	-0.090	-0.090	0.000	0.000	0.000	0.000
67	A	1704	LEU	0	-0.020	-0.020	43.091	-0.221	-0.221	0.000	0.000	0.000	0.000
68	A	1705	TYR	0	-0.102	-0.062	45.660	-0.266	-0.266	0.000	0.000	0.000	0.000
69	A	1706	GLU	-1	-0.917	-0.962	44.104	7.223	7.223	0.000	0.000	0.000	0.000
70	A	1707	ASP	-1	-0.754	-0.842	47.695	6.447	6.447	0.000	0.000	0.000	0.000
71	A	1708	PRO	0	0.023	0.005	48.994	-0.145	-0.145	0.000	0.000	0.000	0.000
72	A	1709	ARG	1	0.719	0.821	48.842	-6.673	-6.673	0.000	0.000	0.000	0.000
73	A	1710	GLN	0	-0.126	-0.070	52.877	-0.195	-0.195	0.000	0.000	0.000	0.000
74	A	1711	HIS	0	0.017	0.024	49.500	-0.258	-0.258	0.000	0.000	0.000	0.000
75	A	1712	SER	0	-0.063	-0.039	53.560	0.008	0.008	0.000	0.000	0.000	0.000
76	A	1713	PRO	0	0.048	-0.002	52.824	0.047	0.047	0.000	0.000	0.000	0.000
77	A	1714	GLY	0	-0.009	0.004	52.188	0.097	0.097	0.000	0.000	0.000	0.000
78	A	1715	VAL	0	0.070	0.040	51.725	0.051	0.051	0.000	0.000	0.000	0.000
79	A	1716	LEU	0	0.002	0.004	48.353	0.094	0.094	0.000	0.000	0.000	0.000
80	A	1717	THR	0	-0.031	-0.015	47.808	0.180	0.180	0.000	0.000	0.000	0.000
81	A	1718	ASP	-1	-0.898	-0.951	47.611	6.377	6.377	0.000	0.000	0.000	0.000
82	A	1719	LEU	0	-0.031	-0.019	46.593	0.111	0.111	0.000	0.000	0.000	0.000
83	A	1720	ARG	1	0.928	0.963	42.372	-7.252	-7.252	0.000	0.000	0.000	0.000
84	A	1721	SER	0	-0.016	-0.007	42.840	0.205	0.205	0.000	0.000	0.000	0.000
85	A	1722	ALA	0	-0.038	-0.018	43.370	0.125	0.125	0.000	0.000	0.000	0.000
86	A	1723	LEU	0	-0.030	-0.020	40.906	0.107	0.107	0.000	0.000	0.000	0.000
87	A	1724	VAL	0	-0.023	-0.009	37.464	0.223	0.223	0.000	0.000	0.000	0.000
88	A	1725	ASN	0	0.003	0.013	38.159	0.046	0.046	0.000	0.000	0.000	0.000
89	A	1726	ASN	0	0.057	0.016	32.508	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	1727	THR	0	0.074	0.036	35.427	0.251	0.251	0.000	0.000	0.000	0.000
91	A	1728	ILE	0	-0.028	0.005	37.514	0.054	0.054	0.000	0.000	0.000	0.000
92	A	1729	PHE	0	0.020	0.005	33.061	0.112	0.112	0.000	0.000	0.000	0.000
93	A	1730	ALA	0	0.041	0.023	32.778	0.255	0.255	0.000	0.000	0.000	0.000
94	A	1731	SER	0	-0.067	-0.043	33.730	0.081	0.081	0.000	0.000	0.000	0.000
95	A	1732	LEU	0	-0.008	-0.009	34.249	0.009	0.009	0.000	0.000	0.000	0.000
96	A	1733	ALA	0	0.018	0.012	29.563	0.185	0.185	0.000	0.000	0.000	0.000
97	A	1734	VAL	0	0.000	-0.001	30.440	0.275	0.275	0.000	0.000	0.000	0.000
98	A	1735	LYS	1	0.908	0.980	32.267	-8.569	-8.569	0.000	0.000	0.000	0.000
99	A	1736	TYR	0	-0.071	-0.050	30.235	-0.133	-0.133	0.000	0.000	0.000	0.000
100	A	1737	ASP	-1	-0.876	-0.958	27.816	10.954	10.954	0.000	0.000	0.000	0.000
101	A	1738	TYR	0	0.013	-0.009	25.983	0.389	0.389	0.000	0.000	0.000	0.000
102	A	1739	HIS	0	0.098	0.034	25.353	0.655	0.655	0.000	0.000	0.000	0.000
103	A	1740	LYS	1	0.834	0.930	25.435	-10.625	-10.625	0.000	0.000	0.000	0.000
104	A	1741	TYR	0	-0.027	-0.012	20.924	0.453	0.453	0.000	0.000	0.000	0.000
105	A	1742	PHE	0	0.022	0.025	20.506	0.889	0.889	0.000	0.000	0.000	0.000
106	A	1743	LYS	1	0.855	0.937	16.664	-16.509	-16.509	0.000	0.000	0.000	0.000
107	A	1744	ALA	0	0.041	0.014	19.479	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	1745	VAL	0	-0.026	-0.019	18.593	0.185	0.185	0.000	0.000	0.000	0.000
109	A	1746	SER	0	0.029	-0.003	21.579	-0.360	-0.360	0.000	0.000	0.000	0.000
110	A	1747	PRO	0	0.026	0.017	25.060	-0.093	-0.093	0.000	0.000	0.000	0.000
111	A	1748	GLU	-1	-0.890	-0.949	27.573	9.093	9.093	0.000	0.000	0.000	0.000
112	A	1749	LEU	0	0.001	0.015	26.057	-0.187	-0.187	0.000	0.000	0.000	0.000
113	A	1750	PHE	0	-0.034	-0.040	22.937	-0.068	-0.068	0.000	0.000	0.000	0.000
114	A	1751	HIS	0	0.018	0.036	28.579	-0.205	-0.205	0.000	0.000	0.000	0.000
115	A	1752	VAL	0	0.037	0.023	32.066	-0.157	-0.157	0.000	0.000	0.000	0.000
116	A	1753	ILE	0	-0.060	-0.040	27.566	-0.109	-0.109	0.000	0.000	0.000	0.000
117	A	1754	ASP	-1	-0.926	-0.962	30.645	9.893	9.893	0.000	0.000	0.000	0.000
118	A	1755	ASP	-1	-0.905	-0.955	32.991	8.163	8.163	0.000	0.000	0.000	0.000
119	A	1756	PHE	0	-0.031	-0.025	34.055	-0.230	-0.230	0.000	0.000	0.000	0.000
120	A	1757	VAL	0	-0.045	-0.036	31.761	-0.130	-0.130	0.000	0.000	0.000	0.000
121	A	1758	LYS	1	0.866	0.922	35.141	-7.759	-7.759	0.000	0.000	0.000	0.000
122	A	1759	PHE	0	0.049	0.036	38.000	-0.183	-0.183	0.000	0.000	0.000	0.000
123	A	1760	GLN	0	-0.024	-0.017	37.319	-0.192	-0.192	0.000	0.000	0.000	0.000
124	A	1761	LEU	0	-0.027	-0.010	36.232	-0.098	-0.098	0.000	0.000	0.000	0.000
125	A	1762	GLU	-1	-0.815	-0.886	39.838	7.299	7.299	0.000	0.000	0.000	0.000
126	A	1763	LYS	1	0.892	0.952	42.753	-7.486	-7.486	0.000	0.000	0.000	0.000
127	A	1764	ASN	0	-0.176	-0.105	40.665	-0.255	-0.255	0.000	0.000	0.000	0.000
128	A	1765	GLU	-1	-0.990	-0.974	43.310	6.991	6.991	0.000	0.000	0.000	0.000
129	A	1784	GLU	-1	-0.957	-0.976	42.921	7.294	7.294	0.000	0.000	0.000	0.000
130	A	1785	ASP	-1	-0.977	-0.987	44.489	6.707	6.707	0.000	0.000	0.000	0.000
131	A	1786	ILE	0	-0.008	-0.022	39.001	0.098	0.098	0.000	0.000	0.000	0.000
132	A	1787	GLU	-1	-0.969	-0.970	35.606	8.554	8.554	0.000	0.000	0.000	0.000
133	A	1788	VAL	0	-0.010	-0.019	35.444	0.166	0.166	0.000	0.000	0.000	0.000
134	A	1789	PRO	0	0.011	0.022	31.002	0.081	0.081	0.000	0.000	0.000	0.000
135	A	1790	LYS	1	0.994	0.976	31.990	-8.623	-8.623	0.000	0.000	0.000	0.000
136	A	1791	ALA	0	0.056	0.043	26.661	0.082	0.082	0.000	0.000	0.000	0.000
137	A	1792	MET	0	-0.032	-0.008	26.361	0.347	0.347	0.000	0.000	0.000	0.000
138	A	1793	GLY	0	0.015	-0.005	29.788	0.031	0.031	0.000	0.000	0.000	0.000
139	A	1794	ASP	-1	-0.791	-0.887	27.441	10.730	10.730	0.000	0.000	0.000	0.000
140	A	1795	ILE	0	-0.009	-0.020	24.022	0.248	0.248	0.000	0.000	0.000	0.000
141	A	1796	PHE	0	-0.024	0.004	26.395	0.189	0.189	0.000	0.000	0.000	0.000
142	A	1797	GLH	0	-0.065	-0.076	28.745	0.131	0.131	0.000	0.000	0.000	0.000
143	A	1798	SER	0	0.019	0.006	23.734	0.020	0.020	0.000	0.000	0.000	0.000
144	A	1799	LEU	0	-0.014	-0.013	22.328	0.572	0.572	0.000	0.000	0.000	0.000
145	A	1800	ALA	0	0.035	0.030	24.564	0.187	0.187	0.000	0.000	0.000	0.000
146	A	1801	GLY	0	0.019	0.008	25.619	0.008	0.008	0.000	0.000	0.000	0.000
147	A	1802	ALA	0	-0.018	-0.008	20.519	0.312	0.312	0.000	0.000	0.000	0.000
148	A	1803	ILE	0	0.006	0.000	21.853	0.437	0.437	0.000	0.000	0.000	0.000
149	A	1804	TYR	0	0.020	0.018	23.928	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	1805	MET	0	-0.047	-0.025	20.411	0.223	0.223	0.000	0.000	0.000	0.000
151	A	1806	ASP	-1	-0.748	-0.850	18.530	16.944	16.944	0.000	0.000	0.000	0.000
152	A	1807	SER	0	-0.082	-0.040	20.971	0.021	0.021	0.000	0.000	0.000	0.000
153	A	1808	GLY	0	-0.041	-0.021	23.490	-0.448	-0.448	0.000	0.000	0.000	0.000
154	A	1809	MET	0	-0.051	-0.031	24.967	-0.458	-0.458	0.000	0.000	0.000	0.000
155	A	1810	SER	0	0.013	0.034	27.388	-0.551	-0.551	0.000	0.000	0.000	0.000
156	A	1811	LEU	0	0.061	0.011	29.445	0.138	0.138	0.000	0.000	0.000	0.000
157	A	1812	GLU	-1	-0.925	-0.967	31.971	9.387	9.387	0.000	0.000	0.000	0.000
158	A	1813	VAL	0	-0.004	-0.001	26.525	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	1814	VAL	0	0.029	0.020	27.818	0.020	0.020	0.000	0.000	0.000	0.000
160	A	1815	TRP	0	0.012	-0.003	29.714	-0.041	-0.041	0.000	0.000	0.000	0.000
161	A	1816	GLN	0	-0.037	-0.020	31.112	0.090	0.090	0.000	0.000	0.000	0.000
162	A	1817	VAL	0	-0.005	0.011	27.088	-0.102	-0.102	0.000	0.000	0.000	0.000
163	A	1818	TYR	0	0.002	-0.037	27.673	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	1819	TYR	0	-0.006	0.007	32.338	-0.331	-0.331	0.000	0.000	0.000	0.000
165	A	1820	PRO	0	-0.020	-0.013	33.673	-0.301	-0.301	0.000	0.000	0.000	0.000
166	A	1821	MET	0	-0.054	-0.013	29.116	-0.149	-0.149	0.000	0.000	0.000	0.000
167	A	1822	MET	0	0.013	0.013	34.747	-0.131	-0.131	0.000	0.000	0.000	0.000
168	A	1823	GLN	0	-0.003	-0.001	37.216	-0.169	-0.169	0.000	0.000	0.000	0.000
169	A	1824	PRO	0	0.028	0.012	38.935	-0.246	-0.246	0.000	0.000	0.000	0.000
170	A	1825	LEU	0	0.021	0.021	39.567	-0.239	-0.239	0.000	0.000	0.000	0.000
171	A	1826	ILE	0	0.013	0.002	39.274	-0.200	-0.200	0.000	0.000	0.000	0.000
172	A	1827	GLU	-1	-0.801	-0.863	43.023	6.502	6.502	0.000	0.000	0.000	0.000
173	A	1828	LYS	1	0.948	0.978	45.136	-6.969	-6.969	0.000	0.000	0.000	0.000
174	A	1829	PHE	0	-0.007	-0.019	44.104	-0.174	-0.174	0.000	0.000	0.000	0.000
175	A	1830	SER	0	-0.049	-0.037	46.356	-0.164	-0.164	0.000	0.000	0.000	0.000
176	A	1831	ALA	0	-0.048	-0.021	48.857	-0.161	-0.161	0.000	0.000	0.000	0.000
177	A	1832	ASN	0	-0.073	-0.044	50.612	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	1833	VAL	0	-0.004	0.029	50.386	-0.115	-0.115	0.000	0.000	0.000	0.000
179	A	1834	PRO	0	-0.015	-0.016	53.175	-0.094	-0.094	0.000	0.000	0.000	0.000
180	A	1835	ARG	1	0.891	0.941	55.812	-5.615	-5.615	0.000	0.000	0.000	0.000
181	A	1836	SER	0	-0.012	-0.002	57.318	-0.130	-0.130	0.000	0.000	0.000	0.000
182	A	1837	PRO	0	0.016	-0.012	58.781	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	1838	VAL	0	-0.048	-0.034	61.632	-0.063	-0.063	0.000	0.000	0.000	0.000
184	A	1839	ARG	1	0.947	0.984	56.990	-5.609	-5.609	0.000	0.000	0.000	0.000
185	A	1840	GLU	-1	-0.840	-0.923	60.275	5.222	5.222	0.000	0.000	0.000	0.000
186	A	1841	LEU	0	-0.055	-0.033	61.539	-0.062	-0.062	0.000	0.000	0.000	0.000
187	A	1842	LEU	0	-0.045	-0.039	62.549	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	1843	GLU	-1	-0.797	-0.867	57.732	5.600	5.600	0.000	0.000	0.000	0.000
189	A	1844	MET	0	-0.060	-0.025	62.228	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	1845	GLU	-1	-0.890	-0.890	65.538	4.561	4.561	0.000	0.000	0.000	0.000
191	A	1846	PRO	0	0.000	0.023	64.343	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	1847	GLU	-1	-0.904	-0.965	66.275	4.748	4.748	0.000	0.000	0.000	0.000
193	A	1848	THR	0	-0.037	-0.094	69.449	-0.058	-0.058	0.000	0.000	0.000	0.000
194	A	1849	ALA	0	-0.018	0.012	68.417	-0.071	-0.071	0.000	0.000	0.000	0.000
195	A	1850	LYS	1	0.899	0.953	69.370	-4.539	-4.539	0.000	0.000	0.000	0.000
196	A	1851	PHE	0	-0.041	-0.025	66.412	-0.047	-0.047	0.000	0.000	0.000	0.000
197	A	1852	SER	0	0.041	0.020	70.823	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	1853	PRO	0	0.021	-0.002	71.920	0.072	0.072	0.000	0.000	0.000	0.000
199	A	1854	ALA	0	-0.026	-0.010	70.125	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	1855	GLU	-1	-0.786	-0.857	72.205	4.143	4.143	0.000	0.000	0.000	0.000
201	A	1856	ARG	1	0.988	0.994	74.298	-4.107	-4.107	0.000	0.000	0.000	0.000
202	A	1857	THR	0	-0.096	-0.091	74.700	-0.055	-0.055	0.000	0.000	0.000	0.000
203	A	1858	TYR	0	0.035	-0.004	76.949	0.030	0.030	0.000	0.000	0.000	0.000
204	A	1859	ASP	-1	-0.823	-0.872	75.831	4.325	4.325	0.000	0.000	0.000	0.000
205	A	1860	GLY	0	0.004	0.012	73.768	0.055	0.055	0.000	0.000	0.000	0.000
206	A	1861	LYS	1	0.842	0.936	70.367	-4.431	-4.431	0.000	0.000	0.000	0.000
207	A	1862	VAL	0	0.008	0.005	68.817	-0.039	-0.039	0.000	0.000	0.000	0.000
208	A	1863	ARG	1	0.811	0.869	71.352	-4.180	-4.180	0.000	0.000	0.000	0.000
209	A	1864	VAL	0	-0.003	-0.006	69.179	0.002	0.002	0.000	0.000	0.000	0.000
210	A	1865	THR	0	0.002	-0.006	72.416	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	1866	VAL	0	-0.015	0.001	69.635	0.026	0.026	0.000	0.000	0.000	0.000
212	A	1867	GLU	-1	-0.844	-0.917	72.507	4.101	4.101	0.000	0.000	0.000	0.000
213	A	1868	VAL	0	0.031	0.008	71.365	0.058	0.058	0.000	0.000	0.000	0.000
214	A	1869	VAL	0	0.045	0.012	73.944	-0.067	-0.067	0.000	0.000	0.000	0.000
215	A	1870	GLY	0	0.040	0.027	75.850	0.027	0.027	0.000	0.000	0.000	0.000
216	A	1871	LYS	1	0.877	0.940	74.524	-4.319	-4.319	0.000	0.000	0.000	0.000
217	A	1872	GLY	0	0.015	0.024	77.416	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	1873	LYS	1	0.852	0.915	76.513	-4.004	-4.004	0.000	0.000	0.000	0.000
219	A	1874	PHE	0	0.009	0.009	73.125	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	1875	LYS	1	0.972	0.990	73.891	-4.106	-4.106	0.000	0.000	0.000	0.000
221	A	1876	GLY	0	-0.005	-0.016	70.739	0.022	0.022	0.000	0.000	0.000	0.000
222	A	1877	VAL	0	0.000	-0.010	71.275	-0.026	-0.026	0.000	0.000	0.000	0.000
223	A	1878	GLY	0	-0.008	-0.009	67.855	0.051	0.051	0.000	0.000	0.000	0.000
224	A	1879	ARG	1	1.009	1.004	61.512	-5.205	-5.205	0.000	0.000	0.000	0.000
225	A	1880	SER	0	0.076	0.044	62.775	0.016	0.016	0.000	0.000	0.000	0.000
226	A	1881	TYR	0	0.105	0.048	65.184	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	1882	ARG	1	0.992	0.998	56.981	-5.667	-5.667	0.000	0.000	0.000	0.000
228	A	1883	ILE	0	-0.008	-0.012	62.316	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1884	ALA	0	0.006	0.010	64.447	-0.026	-0.026	0.000	0.000	0.000	0.000
230	A	1885	LYS	1	1.000	0.997	63.268	-5.133	-5.133	0.000	0.000	0.000	0.000
231	A	1886	SER	0	0.011	0.010	62.006	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	1887	ALA	0	-0.033	-0.020	64.670	-0.022	-0.022	0.000	0.000	0.000	0.000
233	A	1888	ALA	0	0.005	0.001	67.756	-0.040	-0.040	0.000	0.000	0.000	0.000
234	A	1889	ALA	0	0.038	0.015	65.611	-0.046	-0.046	0.000	0.000	0.000	0.000
235	A	1890	ARG	1	0.979	1.002	62.864	-5.072	-5.072	0.000	0.000	0.000	0.000
236	A	1891	ARG	1	0.845	0.925	67.215	-4.523	-4.523	0.000	0.000	0.000	0.000
237	A	1892	ALA	0	0.053	0.035	69.778	-0.043	-0.043	0.000	0.000	0.000	0.000
238	A	1893	LEU	0	0.026	0.014	64.313	-0.046	-0.046	0.000	0.000	0.000	0.000
239	A	1894	ARG	1	0.965	0.987	68.543	-4.625	-4.625	0.000	0.000	0.000	0.000
240	A	1895	SER	0	-0.014	-0.003	70.458	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	1896	LEU	0	0.016	-0.015	69.109	-0.034	-0.034	0.000	0.000	0.000	0.000
242	A	1897	LYS	1	0.885	0.952	66.353	-4.864	-4.864	0.000	0.000	0.000	0.000
243	A	1898	ALA	0	-0.029	-0.003	70.237	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	1899	ASN	0	-0.034	-0.005	73.256	-0.064	-0.064	0.000	0.000	0.000	0.000
245	A	1900	GLN	0	0.015	0.016	75.030	-0.064	-0.064	0.000	0.000	0.000	0.000

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