FMO DATABASE

FMODB ID: JQVK9

Calculation Name: 3C4B-A-Xray372

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid

Ligand 3-letter code: OCS

Ligand of Interest (LOI):

Structure Source: PDB

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:

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge	OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2990697.347538
FMO2-HF: Nuclear repulsion	2892232.919304
FMO2-HF: Total energy	-98464.428233
FMO2-MP2: Total energy	-98754.00254

3D Structure Molmil

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.
-155.621	-156.01	31.286	-16.222	-14.675	0.169

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 : -0.786 / q_NPA : -0.872

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	-0.833	-0.915	2.635	33.138	37.019	1.232	-2.329	-2.784	0.020
4	A	1641	LYS	1	0.844	0.903	1.682	-153.125	-158.209	30.021	-13.451	-11.485	0.146
5	A	1642	THR	0	-0.017	0.003	3.437	-13.480	-12.666	0.033	-0.442	-0.406	0.003
6	A	1643	LEU	0	0.018	-0.001	5.839	-5.837	-5.837	0.000	0.000	0.000	0.000
7	A	1644	ASN	0	-0.071	-0.052	6.076	-8.080	-8.080	0.000	0.000	0.000	0.000
8	A	1645	HIS	0	0.002	0.008	8.024	-2.934	-2.934	0.000	0.000	0.000	0.000
9	A	1646	LEU	0	-0.024	-0.012	9.749	-2.952	-2.952	0.000	0.000	0.000	0.000
10	A	1647	ILE	0	-0.032	-0.021	11.053	-2.299	-2.299	0.000	0.000	0.000	0.000
11	A	1648	SER	0	-0.020	0.003	12.494	-1.345	-1.345	0.000	0.000	0.000	0.000
12	A	1649	GLY	0	0.008	0.004	14.663	-0.811	-0.811	0.000	0.000	0.000	0.000
13	A	1650	PHE	0	-0.029	-0.030	16.181	-1.126	-1.126	0.000	0.000	0.000	0.000
14	A	1651	GLU	-1	-0.862	-0.925	16.332	17.372	17.372	0.000	0.000	0.000	0.000
15	A	1652	THR	0	-0.047	-0.031	19.562	-0.867	-0.867	0.000	0.000	0.000	0.000
16	A	1653	PHE	0	0.028	0.021	21.462	-0.621	-0.621	0.000	0.000	0.000	0.000
17	A	1654	GLU	-1	-0.742	-0.853	18.721	16.518	16.518	0.000	0.000	0.000	0.000
18	A	1655	LYS	1	0.889	0.934	22.497	-13.419	-13.419	0.000	0.000	0.000	0.000
19	A	1656	LYS	1	0.817	0.924	25.205	-10.847	-10.847	0.000	0.000	0.000	0.000
20	A	1657	ILE	0	-0.011	-0.006	23.583	-0.441	-0.441	0.000	0.000	0.000	0.000
21	A	1658	ASN	0	-0.058	-0.017	26.820	-0.120	-0.120	0.000	0.000	0.000	0.000
22	A	1659	TYR	0	-0.018	-0.036	21.656	-0.465	-0.465	0.000	0.000	0.000	0.000
23	A	1660	ARG	1	0.909	0.963	17.234	-16.200	-16.200	0.000	0.000	0.000	0.000
24	A	1661	PHE	0	0.016	0.001	17.303	-0.136	-0.136	0.000	0.000	0.000	0.000
25	A	1662	LYS	1	0.803	0.894	17.290	-13.359	-13.359	0.000	0.000	0.000	0.000
26	A	1663	ASN	0	-0.002	0.000	13.106	2.630	2.630	0.000	0.000	0.000	0.000
27	A	1664	LYS	1	0.815	0.875	11.945	-19.790	-19.790	0.000	0.000	0.000	0.000
28	A	1665	ALA	0	0.058	0.039	11.417	-0.445	-0.445	0.000	0.000	0.000	0.000
29	A	1666	TYR	0	-0.024	-0.017	13.009	-0.553	-0.553	0.000	0.000	0.000	0.000
30	A	1667	LEU	0	0.002	0.012	16.422	-0.918	-0.918	0.000	0.000	0.000	0.000
31	A	1668	LEU	0	0.032	0.009	11.851	-0.649	-0.649	0.000	0.000	0.000	0.000
32	A	1669	GLN	0	-0.019	0.003	15.637	-1.571	-1.571	0.000	0.000	0.000	0.000
33	A	1670	ALA	0	0.027	0.009	17.304	-0.753	-0.753	0.000	0.000	0.000	0.000
34	A	1671	PHE	0	0.001	0.006	19.186	-0.846	-0.846	0.000	0.000	0.000	0.000
35	A	1672	THR	0	-0.027	-0.005	15.803	0.238	0.238	0.000	0.000	0.000	0.000
36	A	1673	HIS	0	0.074	0.059	18.604	-0.078	-0.078	0.000	0.000	0.000	0.000
37	A	1674	ALA	0	0.042	0.020	19.260	0.579	0.579	0.000	0.000	0.000	0.000
38	A	1675	SER	0	-0.049	-0.039	19.601	0.378	0.378	0.000	0.000	0.000	0.000
39	A	1676	TYR	0	-0.020	-0.017	14.029	-0.074	-0.074	0.000	0.000	0.000	0.000
40	A	1677	HIS	0	0.058	0.021	14.503	0.538	0.538	0.000	0.000	0.000	0.000
41	A	1678	TYR	0	-0.046	-0.023	12.282	0.780	0.780	0.000	0.000	0.000	0.000
42	A	1679	ASN	0	-0.025	-0.024	10.731	3.378	3.378	0.000	0.000	0.000	0.000
43	A	1680	THR	0	-0.001	0.006	7.366	-0.480	-0.480	0.000	0.000	0.000	0.000
44	A	1681	ILE	0	-0.050	-0.028	6.266	1.350	1.350	0.000	0.000	0.000	0.000
45	A	1682	THR	0	-0.072	-0.033	9.080	0.240	0.240	0.000	0.000	0.000	0.000
46	A	1683	ASP	-1	-0.837	-0.901	12.781	14.639	14.639	0.000	0.000	0.000	0.000
47	A	1684	OCS	-1	-0.871	-0.925	16.193	13.692	13.692	0.000	0.000	0.000	0.000
48	A	1685	TYR	0	-0.066	-0.047	18.609	0.108	0.108	0.000	0.000	0.000	0.000
49	A	1686	GLN	0	0.027	-0.010	21.528	-0.826	-0.826	0.000	0.000	0.000	0.000
50	A	1687	ARG	1	0.852	0.925	20.136	-14.600	-14.600	0.000	0.000	0.000	0.000
51	A	1688	LEU	0	-0.033	-0.015	19.953	-0.405	-0.405	0.000	0.000	0.000	0.000
52	A	1689	GLU	-1	-0.854	-0.940	24.420	10.524	10.524	0.000	0.000	0.000	0.000
53	A	1690	PHE	0	-0.020	-0.001	27.042	-0.439	-0.439	0.000	0.000	0.000	0.000
54	A	1691	LEU	0	-0.042	-0.021	25.832	-0.305	-0.305	0.000	0.000	0.000	0.000
55	A	1692	GLY	0	0.029	-0.005	28.052	-0.300	-0.300	0.000	0.000	0.000	0.000
56	A	1693	ASP	-1	-0.871	-0.883	29.289	8.813	8.813	0.000	0.000	0.000	0.000
57	A	1694	ALA	0	0.023	0.012	32.509	-0.341	-0.341	0.000	0.000	0.000	0.000
58	A	1695	ILE	0	-0.036	-0.019	28.895	-0.266	-0.266	0.000	0.000	0.000	0.000
59	A	1696	LEU	0	-0.016	-0.010	31.433	-0.272	-0.272	0.000	0.000	0.000	0.000
60	A	1697	ASP	-1	-0.769	-0.868	34.462	7.666	7.666	0.000	0.000	0.000	0.000
61	A	1698	TYR	0	-0.003	0.017	36.036	-0.420	-0.420	0.000	0.000	0.000	0.000
62	A	1699	LEU	0	-0.026	-0.019	33.225	-0.249	-0.249	0.000	0.000	0.000	0.000
63	A	1700	ILE	0	0.017	0.006	36.598	-0.230	-0.230	0.000	0.000	0.000	0.000
64	A	1701	THR	0	-0.053	-0.052	39.705	-0.324	-0.324	0.000	0.000	0.000	0.000
65	A	1702	LYS	1	0.830	0.902	40.061	-7.905	-7.905	0.000	0.000	0.000	0.000
66	A	1703	HIS	0	0.026	0.013	41.151	-0.066	-0.066	0.000	0.000	0.000	0.000
67	A	1704	LEU	0	-0.030	-0.025	43.069	-0.216	-0.216	0.000	0.000	0.000	0.000
68	A	1705	TYR	0	-0.087	-0.052	45.641	-0.272	-0.272	0.000	0.000	0.000	0.000
69	A	1706	GLU	-1	-0.874	-0.915	43.987	7.180	7.180	0.000	0.000	0.000	0.000
70	A	1707	ASP	-1	-0.749	-0.816	47.679	6.389	6.389	0.000	0.000	0.000	0.000
71	A	1708	PRO	0	0.035	0.003	48.970	-0.144	-0.144	0.000	0.000	0.000	0.000
72	A	1709	ARG	1	0.712	0.797	48.287	-6.650	-6.650	0.000	0.000	0.000	0.000
73	A	1710	GLN	0	-0.114	-0.064	52.852	-0.266	-0.266	0.000	0.000	0.000	0.000
74	A	1711	HIS	0	0.015	0.014	49.634	-0.256	-0.256	0.000	0.000	0.000	0.000
75	A	1712	SER	0	-0.054	-0.035	53.516	0.010	0.010	0.000	0.000	0.000	0.000
76	A	1713	PRO	0	0.051	0.002	52.778	0.050	0.050	0.000	0.000	0.000	0.000
77	A	1714	GLY	0	-0.008	0.012	52.137	0.097	0.097	0.000	0.000	0.000	0.000
78	A	1715	VAL	0	0.067	0.040	51.703	0.053	0.053	0.000	0.000	0.000	0.000
79	A	1716	LEU	0	-0.002	0.002	48.281	0.095	0.095	0.000	0.000	0.000	0.000
80	A	1717	THR	0	-0.030	-0.022	47.748	0.171	0.171	0.000	0.000	0.000	0.000
81	A	1718	ASP	-1	-0.894	-0.941	47.537	6.299	6.299	0.000	0.000	0.000	0.000
82	A	1719	LEU	0	-0.028	-0.017	46.496	0.110	0.110	0.000	0.000	0.000	0.000
83	A	1720	ARG	1	0.868	0.919	41.641	-7.319	-7.319	0.000	0.000	0.000	0.000
84	A	1721	SER	0	-0.021	-0.012	42.760	0.187	0.187	0.000	0.000	0.000	0.000
85	A	1722	ALA	0	-0.037	-0.017	43.250	0.125	0.125	0.000	0.000	0.000	0.000
86	A	1723	LEU	0	-0.034	-0.023	40.899	0.107	0.107	0.000	0.000	0.000	0.000
87	A	1724	VAL	0	-0.031	-0.009	37.413	0.224	0.224	0.000	0.000	0.000	0.000
88	A	1725	ASN	0	-0.001	0.003	38.015	0.037	0.037	0.000	0.000	0.000	0.000
89	A	1726	ASN	0	0.043	0.018	32.193	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	1727	THR	0	0.080	0.039	35.419	0.250	0.250	0.000	0.000	0.000	0.000
91	A	1728	ILE	0	-0.023	0.006	37.539	0.058	0.058	0.000	0.000	0.000	0.000
92	A	1729	PHE	0	0.038	0.014	32.998	0.119	0.119	0.000	0.000	0.000	0.000
93	A	1730	ALA	0	0.046	0.025	32.796	0.254	0.254	0.000	0.000	0.000	0.000
94	A	1731	SER	0	-0.074	-0.051	33.645	0.064	0.064	0.000	0.000	0.000	0.000
95	A	1732	LEU	0	-0.010	-0.009	34.180	0.011	0.011	0.000	0.000	0.000	0.000
96	A	1733	ALA	0	0.016	0.012	29.454	0.190	0.190	0.000	0.000	0.000	0.000
97	A	1734	VAL	0	0.004	0.001	30.299	0.271	0.271	0.000	0.000	0.000	0.000
98	A	1735	LYS	1	0.893	0.966	32.111	-8.526	-8.526	0.000	0.000	0.000	0.000
99	A	1736	TYR	0	-0.071	-0.045	30.239	-0.143	-0.143	0.000	0.000	0.000	0.000
100	A	1737	ASP	-1	-0.814	-0.898	27.726	10.821	10.821	0.000	0.000	0.000	0.000
101	A	1738	TYR	0	0.039	0.006	25.837	0.377	0.377	0.000	0.000	0.000	0.000
102	A	1739	HIS	0	0.091	0.032	25.189	0.634	0.634	0.000	0.000	0.000	0.000
103	A	1740	LYS	1	0.828	0.911	25.241	-10.519	-10.519	0.000	0.000	0.000	0.000
104	A	1741	TYR	0	-0.032	-0.016	20.763	0.252	0.252	0.000	0.000	0.000	0.000
105	A	1742	PHE	0	0.010	0.015	20.505	0.876	0.876	0.000	0.000	0.000	0.000
106	A	1743	LYS	1	0.875	0.952	16.461	-16.568	-16.568	0.000	0.000	0.000	0.000
107	A	1744	ALA	0	0.036	0.011	19.555	-0.064	-0.064	0.000	0.000	0.000	0.000
108	A	1745	VAL	0	-0.017	-0.011	18.628	0.202	0.202	0.000	0.000	0.000	0.000
109	A	1746	SER	0	0.023	-0.007	21.652	-0.374	-0.374	0.000	0.000	0.000	0.000
110	A	1747	PRO	0	0.034	0.019	25.217	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	1748	GLU	-1	-0.899	-0.950	27.638	9.099	9.099	0.000	0.000	0.000	0.000
112	A	1749	LEU	0	0.014	0.018	26.146	-0.194	-0.194	0.000	0.000	0.000	0.000
113	A	1750	PHE	0	-0.037	-0.036	22.990	-0.084	-0.084	0.000	0.000	0.000	0.000
114	A	1751	HIS	0	-0.017	0.017	28.648	-0.172	-0.172	0.000	0.000	0.000	0.000
115	A	1752	VAL	0	0.021	0.011	32.132	-0.175	-0.175	0.000	0.000	0.000	0.000
116	A	1753	ILE	0	-0.047	-0.033	27.694	-0.120	-0.120	0.000	0.000	0.000	0.000
117	A	1754	ASP	-1	-0.915	-0.955	30.840	9.849	9.849	0.000	0.000	0.000	0.000
118	A	1755	ASP	-1	-0.876	-0.943	33.054	8.102	8.102	0.000	0.000	0.000	0.000
119	A	1756	PHE	0	-0.025	-0.024	34.321	-0.232	-0.232	0.000	0.000	0.000	0.000
120	A	1757	VAL	0	-0.054	-0.038	31.835	-0.129	-0.129	0.000	0.000	0.000	0.000
121	A	1758	LYS	1	0.835	0.907	35.207	-7.678	-7.678	0.000	0.000	0.000	0.000
122	A	1759	PHE	0	0.041	0.034	38.060	-0.182	-0.182	0.000	0.000	0.000	0.000
123	A	1760	GLN	0	0.013	0.012	37.429	-0.296	-0.296	0.000	0.000	0.000	0.000
124	A	1761	LEU	0	-0.031	-0.013	35.693	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	1762	GLU	-1	-0.778	-0.870	39.667	7.253	7.253	0.000	0.000	0.000	0.000
126	A	1763	LYS	1	0.825	0.915	41.673	-7.660	-7.660	0.000	0.000	0.000	0.000
127	A	1764	ASN	0	-0.136	-0.079	40.607	-0.240	-0.240	0.000	0.000	0.000	0.000
128	A	1765	GLU	-1	-1.030	-0.996	43.160	6.910	6.910	0.000	0.000	0.000	0.000
129	A	1784	GLU	-1	-0.939	-0.989	43.380	7.199	7.199	0.000	0.000	0.000	0.000
130	A	1785	ASP	-1	-0.962	-0.984	44.575	6.638	6.638	0.000	0.000	0.000	0.000
131	A	1786	ILE	0	-0.027	0.000	39.090	0.126	0.126	0.000	0.000	0.000	0.000
132	A	1787	GLU	-1	-0.892	-0.944	36.123	8.416	8.416	0.000	0.000	0.000	0.000
133	A	1788	VAL	0	0.004	-0.009	35.554	0.167	0.167	0.000	0.000	0.000	0.000
134	A	1789	PRO	0	0.013	0.017	31.062	0.052	0.052	0.000	0.000	0.000	0.000
135	A	1790	LYS	1	0.897	0.933	31.962	-8.518	-8.518	0.000	0.000	0.000	0.000
136	A	1791	ALA	0	0.052	0.043	26.671	0.088	0.088	0.000	0.000	0.000	0.000
137	A	1792	MET	0	-0.043	-0.014	26.530	0.337	0.337	0.000	0.000	0.000	0.000
138	A	1793	GLY	0	0.016	0.001	29.879	0.043	0.043	0.000	0.000	0.000	0.000
139	A	1794	ASP	-1	-0.773	-0.878	27.455	10.476	10.476	0.000	0.000	0.000	0.000
140	A	1795	ILE	0	-0.006	-0.005	24.138	0.246	0.246	0.000	0.000	0.000	0.000
141	A	1796	PHE	0	-0.016	0.003	26.288	0.183	0.183	0.000	0.000	0.000	0.000
142	A	1797	GLH	0	-0.054	-0.050	28.660	0.062	0.062	0.000	0.000	0.000	0.000
143	A	1798	SER	0	0.014	-0.005	23.567	0.065	0.065	0.000	0.000	0.000	0.000
144	A	1799	LEU	0	-0.014	-0.010	22.358	0.529	0.529	0.000	0.000	0.000	0.000
145	A	1800	ALA	0	0.030	0.025	24.491	0.186	0.186	0.000	0.000	0.000	0.000
146	A	1801	GLY	0	0.021	0.010	25.584	0.008	0.008	0.000	0.000	0.000	0.000
147	A	1802	ALA	0	-0.019	-0.010	20.471	0.299	0.299	0.000	0.000	0.000	0.000
148	A	1803	ILE	0	0.013	0.006	21.852	0.442	0.442	0.000	0.000	0.000	0.000
149	A	1804	TYR	0	0.021	0.026	23.922	0.117	0.117	0.000	0.000	0.000	0.000
150	A	1805	MET	0	-0.027	-0.014	20.544	0.225	0.225	0.000	0.000	0.000	0.000
151	A	1806	ASP	-1	-0.739	-0.845	18.577	16.607	16.607	0.000	0.000	0.000	0.000
152	A	1807	SER	0	-0.058	-0.045	21.016	0.078	0.078	0.000	0.000	0.000	0.000
153	A	1808	GLY	0	-0.044	-0.021	23.588	-0.408	-0.408	0.000	0.000	0.000	0.000
154	A	1809	MET	0	-0.038	-0.021	25.054	-0.434	-0.434	0.000	0.000	0.000	0.000
155	A	1810	SER	0	0.000	0.013	27.445	-0.497	-0.497	0.000	0.000	0.000	0.000
156	A	1811	LEU	0	0.039	0.005	29.498	0.130	0.130	0.000	0.000	0.000	0.000
157	A	1812	GLU	-1	-0.880	-0.936	32.000	9.462	9.462	0.000	0.000	0.000	0.000
158	A	1813	VAL	0	-0.006	-0.002	26.566	-0.044	-0.044	0.000	0.000	0.000	0.000
159	A	1814	VAL	0	0.023	0.015	27.810	0.028	0.028	0.000	0.000	0.000	0.000
160	A	1815	TRP	0	0.013	-0.002	29.714	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	1816	GLN	0	-0.037	-0.021	31.131	0.035	0.035	0.000	0.000	0.000	0.000
162	A	1817	VAL	0	-0.008	0.008	27.044	-0.092	-0.092	0.000	0.000	0.000	0.000
163	A	1818	TYR	0	0.008	-0.035	27.638	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	1819	TYR	0	-0.005	0.007	32.293	-0.310	-0.310	0.000	0.000	0.000	0.000
165	A	1820	PRO	0	-0.011	-0.007	33.620	-0.287	-0.287	0.000	0.000	0.000	0.000
166	A	1821	MET	0	-0.046	-0.006	29.064	-0.145	-0.145	0.000	0.000	0.000	0.000
167	A	1822	MET	0	0.037	0.021	34.686	-0.135	-0.135	0.000	0.000	0.000	0.000
168	A	1823	GLN	0	-0.006	0.001	37.158	-0.157	-0.157	0.000	0.000	0.000	0.000
169	A	1824	PRO	0	0.020	0.009	38.859	-0.244	-0.244	0.000	0.000	0.000	0.000
170	A	1825	LEU	0	0.024	0.019	39.392	-0.230	-0.230	0.000	0.000	0.000	0.000
171	A	1826	ILE	0	0.018	0.007	39.152	-0.198	-0.198	0.000	0.000	0.000	0.000
172	A	1827	GLU	-1	-0.807	-0.846	42.949	6.479	6.479	0.000	0.000	0.000	0.000
173	A	1828	LYS	1	0.924	0.957	45.048	-6.852	-6.852	0.000	0.000	0.000	0.000
174	A	1829	PHE	0	-0.010	-0.020	43.983	-0.180	-0.180	0.000	0.000	0.000	0.000
175	A	1830	SER	0	-0.047	-0.041	46.271	-0.159	-0.159	0.000	0.000	0.000	0.000
176	A	1831	ALA	0	-0.045	-0.021	48.785	-0.161	-0.161	0.000	0.000	0.000	0.000
177	A	1832	ASN	0	-0.061	-0.030	50.428	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	1833	VAL	0	0.014	0.040	50.389	-0.111	-0.111	0.000	0.000	0.000	0.000
179	A	1834	PRO	0	-0.012	-0.016	53.087	-0.090	-0.090	0.000	0.000	0.000	0.000
180	A	1835	ARG	1	0.852	0.898	55.708	-5.595	-5.595	0.000	0.000	0.000	0.000
181	A	1836	SER	0	-0.014	-0.005	57.102	-0.128	-0.128	0.000	0.000	0.000	0.000
182	A	1837	PRO	0	-0.021	-0.017	58.728	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	1838	VAL	0	-0.025	-0.030	61.516	-0.061	-0.061	0.000	0.000	0.000	0.000
184	A	1839	ARG	1	0.920	0.976	56.927	-5.593	-5.593	0.000	0.000	0.000	0.000
185	A	1840	GLU	-1	-0.774	-0.893	60.240	5.151	5.151	0.000	0.000	0.000	0.000
186	A	1841	LEU	0	-0.049	-0.027	61.491	-0.058	-0.058	0.000	0.000	0.000	0.000
187	A	1842	LEU	0	-0.034	-0.037	62.554	-0.040	-0.040	0.000	0.000	0.000	0.000
188	A	1843	GLU	-1	-0.756	-0.828	57.767	5.575	5.575	0.000	0.000	0.000	0.000
189	A	1844	MET	0	-0.055	-0.018	62.195	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	1845	GLU	-1	-0.906	-0.929	65.499	4.515	4.515	0.000	0.000	0.000	0.000
191	A	1846	PRO	0	0.007	0.023	64.307	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	1847	GLU	-1	-0.911	-0.962	66.259	4.728	4.728	0.000	0.000	0.000	0.000
193	A	1848	THR	0	0.011	-0.042	69.442	-0.061	-0.061	0.000	0.000	0.000	0.000
194	A	1849	ALA	0	-0.019	0.012	68.388	-0.071	-0.071	0.000	0.000	0.000	0.000
195	A	1850	LYS	1	0.885	0.945	69.355	-4.500	-4.500	0.000	0.000	0.000	0.000
196	A	1851	PHE	0	-0.039	-0.027	66.290	-0.049	-0.049	0.000	0.000	0.000	0.000
197	A	1852	SER	0	0.031	0.018	70.809	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	1853	PRO	0	0.028	-0.003	71.911	0.071	0.071	0.000	0.000	0.000	0.000
199	A	1854	ALA	0	-0.033	-0.013	70.076	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	1855	GLU	-1	-0.721	-0.826	72.196	4.117	4.117	0.000	0.000	0.000	0.000
201	A	1856	ARG	1	0.951	0.981	74.278	-4.089	-4.089	0.000	0.000	0.000	0.000
202	A	1857	THR	0	-0.062	-0.061	74.685	-0.053	-0.053	0.000	0.000	0.000	0.000
203	A	1858	TYR	0	0.035	-0.002	76.920	0.031	0.031	0.000	0.000	0.000	0.000
204	A	1859	ASP	-1	-0.788	-0.851	75.194	4.306	4.306	0.000	0.000	0.000	0.000
205	A	1860	GLY	0	0.014	0.015	73.738	0.053	0.053	0.000	0.000	0.000	0.000
206	A	1861	LYS	1	0.806	0.898	70.692	-4.368	-4.368	0.000	0.000	0.000	0.000
207	A	1862	VAL	0	0.003	0.002	68.825	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	1863	ARG	1	0.797	0.859	71.319	-4.134	-4.134	0.000	0.000	0.000	0.000
209	A	1864	VAL	0	-0.003	-0.005	69.113	0.002	0.002	0.000	0.000	0.000	0.000
210	A	1865	THR	0	0.007	-0.004	72.390	-0.033	-0.033	0.000	0.000	0.000	0.000
211	A	1866	VAL	0	-0.016	0.000	69.491	0.025	0.025	0.000	0.000	0.000	0.000
212	A	1867	GLU	-1	-0.803	-0.895	72.479	4.068	4.068	0.000	0.000	0.000	0.000
213	A	1868	VAL	0	0.026	0.010	71.321	0.057	0.057	0.000	0.000	0.000	0.000
214	A	1869	VAL	0	0.039	0.006	73.912	-0.066	-0.066	0.000	0.000	0.000	0.000
215	A	1870	GLY	0	0.036	0.026	75.817	0.028	0.028	0.000	0.000	0.000	0.000
216	A	1871	LYS	1	0.851	0.930	74.326	-4.349	-4.349	0.000	0.000	0.000	0.000
217	A	1872	GLY	0	0.025	0.028	77.369	-0.034	-0.034	0.000	0.000	0.000	0.000
218	A	1873	LYS	1	0.813	0.895	76.485	-3.995	-3.995	0.000	0.000	0.000	0.000
219	A	1874	PHE	0	0.016	0.009	73.085	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	1875	LYS	1	0.929	0.968	73.851	-4.111	-4.111	0.000	0.000	0.000	0.000
221	A	1876	GLY	0	-0.002	-0.009	70.692	0.023	0.023	0.000	0.000	0.000	0.000
222	A	1877	VAL	0	-0.008	-0.014	71.236	-0.026	-0.026	0.000	0.000	0.000	0.000
223	A	1878	GLY	0	0.004	-0.001	67.807	0.050	0.050	0.000	0.000	0.000	0.000
224	A	1879	ARG	1	1.013	1.008	61.120	-5.169	-5.169	0.000	0.000	0.000	0.000
225	A	1880	SER	0	0.068	0.034	62.614	0.018	0.018	0.000	0.000	0.000	0.000
226	A	1881	TYR	0	0.089	0.043	65.326	0.001	0.001	0.000	0.000	0.000	0.000
227	A	1882	ARG	1	0.996	1.000	56.726	-5.625	-5.625	0.000	0.000	0.000	0.000
228	A	1883	ILE	0	0.005	-0.002	62.227	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	1884	ALA	0	0.005	0.007	64.406	-0.025	-0.025	0.000	0.000	0.000	0.000
230	A	1885	LYS	1	0.992	0.999	64.102	-5.030	-5.030	0.000	0.000	0.000	0.000
231	A	1886	SER	0	0.011	0.009	62.296	-0.025	-0.025	0.000	0.000	0.000	0.000
232	A	1887	ALA	0	-0.027	-0.026	64.625	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	1888	ALA	0	0.009	0.005	67.702	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	1889	ALA	0	0.034	0.010	65.555	-0.044	-0.044	0.000	0.000	0.000	0.000
235	A	1890	ARG	1	0.963	0.996	62.397	-5.049	-5.049	0.000	0.000	0.000	0.000
236	A	1891	ARG	1	0.837	0.912	67.153	-4.467	-4.467	0.000	0.000	0.000	0.000
237	A	1892	ALA	0	0.045	0.033	69.729	-0.043	-0.043	0.000	0.000	0.000	0.000
238	A	1893	LEU	0	-0.003	0.004	64.219	-0.036	-0.036	0.000	0.000	0.000	0.000
239	A	1894	ARG	1	0.955	0.978	68.481	-4.597	-4.597	0.000	0.000	0.000	0.000
240	A	1895	SER	0	-0.007	0.005	70.383	-0.034	-0.034	0.000	0.000	0.000	0.000
241	A	1896	LEU	0	0.001	-0.011	69.054	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	1897	LYS	1	0.848	0.923	64.796	-4.938	-4.938	0.000	0.000	0.000	0.000
243	A	1898	ALA	0	-0.035	-0.006	70.159	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	1899	ASN	0	-0.022	-0.004	73.107	-0.055	-0.055	0.000	0.000	0.000	0.000
245	A	1900	GLN	0	0.033	0.030	74.955	-0.062	-0.062	0.000	0.000	0.000	0.000

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