FMO DATABASE

FMODB ID: 87J5Y

Calculation Name: 2QEP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QEP

Chain ID: A

ChEMBL ID:

UniProt ID: Q92932

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	289
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4382330.548698
FMO2-HF: Nuclear repulsion	4264494.022839
FMO2-HF: Total energy	-117836.525859
FMO2-MP2: Total energy	-118175.354522

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:724:ASP)

Summations of interaction energy for fragment #1(A:724: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.
-77.023	-66.262	1.525	-4.768	-7.519	-0.019

Interaction energy analysis for fragmet #1(A:724:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.913 / q_NPA : 0.939

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	726	SER	0	-0.002	0.003	3.322	3.510	5.465	0.033	-0.817	-1.171	0.000
4	A	727	THR	0	-0.018	-0.038	2.976	-1.522	0.621	0.062	-0.995	-1.210	-0.006
5	A	728	GLY	0	0.075	0.038	4.432	7.445	7.724	-0.001	-0.059	-0.220	0.000
242	A	965	MET	0	-0.017	0.008	3.037	-5.763	-4.084	0.325	-0.697	-1.307	0.004
243	A	966	ALA	0	-0.065	-0.026	2.786	-19.191	-15.964	0.874	-1.769	-2.332	-0.014
244	A	967	LYS	1	0.828	0.911	3.851	23.744	24.246	0.008	-0.030	-0.480	0.000
245	A	968	GLY	0	-0.064	-0.031	2.869	-1.766	-1.247	0.221	-0.331	-0.409	-0.002
246	A	969	ALA	0	0.036	0.029	3.530	2.032	2.188	0.003	-0.023	-0.136	-0.001
247	A	970	LYS	1	0.837	0.901	4.262	49.377	49.444	-0.001	-0.008	-0.058	0.000
286	A	1009	ILE	0	-0.045	-0.028	4.016	-0.724	-0.490	0.001	-0.039	-0.196	0.000
6	A	729	HIS	0	0.051	0.015	6.417	5.432	5.432	0.000	0.000	0.000	0.000
7	A	730	MET	0	-0.027	-0.003	7.197	2.716	2.716	0.000	0.000	0.000	0.000
8	A	731	ILE	0	0.034	0.021	6.882	3.074	3.074	0.000	0.000	0.000	0.000
9	A	732	LEU	0	-0.006	-0.004	10.158	2.696	2.696	0.000	0.000	0.000	0.000
10	A	733	SER	0	-0.011	-0.002	12.061	2.538	2.538	0.000	0.000	0.000	0.000
11	A	734	TYR	0	0.024	-0.005	12.806	1.536	1.536	0.000	0.000	0.000	0.000
12	A	735	MET	0	-0.003	0.003	13.295	2.031	2.031	0.000	0.000	0.000	0.000
13	A	736	GLU	-1	-0.861	-0.917	16.039	-14.627	-14.627	0.000	0.000	0.000	0.000
14	A	737	ASP	-1	-0.894	-0.952	17.820	-15.617	-15.617	0.000	0.000	0.000	0.000
15	A	738	HIS	1	0.745	0.855	17.183	18.018	18.018	0.000	0.000	0.000	0.000
16	A	739	LEU	0	0.002	0.011	17.762	0.588	0.588	0.000	0.000	0.000	0.000
17	A	740	LYS	1	0.865	0.919	18.910	16.619	16.619	0.000	0.000	0.000	0.000
18	A	741	ASN	0	0.037	0.021	22.142	1.317	1.317	0.000	0.000	0.000	0.000
19	A	742	LYS	1	0.832	0.899	23.656	12.804	12.804	0.000	0.000	0.000	0.000
20	A	743	ASN	0	-0.017	-0.005	26.269	0.464	0.464	0.000	0.000	0.000	0.000
21	A	744	ARG	0	-0.092	-0.031	20.400	0.208	0.208	0.000	0.000	0.000	0.000
22	A	745	LEU	0	0.039	0.023	22.235	0.091	0.091	0.000	0.000	0.000	0.000
23	A	746	GLU	0	-0.097	-0.088	24.285	0.034	0.034	0.000	0.000	0.000	0.000
24	A	747	LYS	1	0.932	0.971	24.792	12.591	12.591	0.000	0.000	0.000	0.000
25	A	748	GLU	-1	-0.800	-0.901	21.159	-14.999	-14.999	0.000	0.000	0.000	0.000
26	A	749	TRP	0	0.028	0.018	25.141	-0.180	-0.180	0.000	0.000	0.000	0.000
27	A	750	GLU	-1	-0.822	-0.885	26.699	-9.758	-9.758	0.000	0.000	0.000	0.000
28	A	751	ALA	0	-0.044	-0.016	26.638	0.237	0.237	0.000	0.000	0.000	0.000
29	A	752	LEU	0	0.017	0.000	22.494	0.082	0.082	0.000	0.000	0.000	0.000
30	A	753	CYS	0	-0.105	-0.057	26.941	0.173	0.173	0.000	0.000	0.000	0.000
31	A	754	ALA	0	-0.045	-0.018	30.444	0.301	0.301	0.000	0.000	0.000	0.000
32	A	755	TYR	0	-0.091	-0.057	26.140	0.191	0.191	0.000	0.000	0.000	0.000
33	A	756	GLN	0	-0.040	-0.020	29.504	0.341	0.341	0.000	0.000	0.000	0.000
34	A	757	ALA	0	0.036	0.034	28.939	-0.146	-0.146	0.000	0.000	0.000	0.000
35	A	758	GLU	-1	-0.927	-0.957	30.032	-8.766	-8.766	0.000	0.000	0.000	0.000
36	A	759	PRO	0	-0.075	-0.042	30.846	-0.208	-0.208	0.000	0.000	0.000	0.000
37	A	760	ASN	0	0.017	-0.002	31.779	-0.190	-0.190	0.000	0.000	0.000	0.000
38	A	761	SER	0	-0.022	-0.004	33.781	0.117	0.117	0.000	0.000	0.000	0.000
39	A	762	SER	0	0.048	0.019	35.670	-0.277	-0.277	0.000	0.000	0.000	0.000
40	A	763	PHE	0	-0.007	-0.014	37.616	0.196	0.196	0.000	0.000	0.000	0.000
41	A	764	VAL	0	-0.086	-0.050	38.692	0.235	0.235	0.000	0.000	0.000	0.000
42	A	765	ALA	0	0.043	0.026	36.982	0.154	0.154	0.000	0.000	0.000	0.000
43	A	766	GLN	0	-0.015	0.002	39.121	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	767	ARG	1	0.948	0.991	42.131	7.551	7.551	0.000	0.000	0.000	0.000
45	A	768	GLU	-1	-0.881	-0.942	44.481	-6.304	-6.304	0.000	0.000	0.000	0.000
46	A	769	GLU	-1	-0.939	-0.980	46.158	-6.611	-6.611	0.000	0.000	0.000	0.000
47	A	770	ASN	0	-0.057	-0.047	40.910	0.030	0.030	0.000	0.000	0.000	0.000
48	A	771	VAL	0	0.030	0.035	41.498	-0.173	-0.173	0.000	0.000	0.000	0.000
49	A	772	PRO	0	-0.016	-0.009	42.239	-0.117	-0.117	0.000	0.000	0.000	0.000
50	A	773	LYS	1	0.861	0.932	39.403	7.295	7.295	0.000	0.000	0.000	0.000
51	A	774	ASN	0	-0.001	0.023	37.541	-0.478	-0.478	0.000	0.000	0.000	0.000
52	A	775	ARG	1	0.816	0.909	34.433	8.695	8.695	0.000	0.000	0.000	0.000
53	A	776	SER	0	0.010	-0.008	34.987	0.195	0.195	0.000	0.000	0.000	0.000
54	A	777	LEU	0	0.022	0.000	36.699	-0.127	-0.127	0.000	0.000	0.000	0.000
55	A	778	ALA	0	-0.001	0.008	35.400	0.014	0.014	0.000	0.000	0.000	0.000
56	A	779	VAL	0	-0.056	-0.020	30.453	-0.222	-0.222	0.000	0.000	0.000	0.000
57	A	780	LEU	0	-0.003	0.020	33.447	0.080	0.080	0.000	0.000	0.000	0.000
58	A	781	THR	0	-0.035	-0.021	31.823	-0.293	-0.293	0.000	0.000	0.000	0.000
59	A	782	TYR	0	0.023	-0.003	28.744	0.471	0.471	0.000	0.000	0.000	0.000
60	A	783	ASP	-1	-0.839	-0.934	33.439	-8.445	-8.445	0.000	0.000	0.000	0.000
61	A	784	HIS	0	-0.050	-0.026	29.141	0.415	0.415	0.000	0.000	0.000	0.000
62	A	785	SER	0	-0.037	-0.022	27.783	-0.398	-0.398	0.000	0.000	0.000	0.000
63	A	786	ARG	1	0.816	0.893	30.068	8.520	8.520	0.000	0.000	0.000	0.000
64	A	787	VAL	0	-0.019	-0.022	29.236	-0.116	-0.116	0.000	0.000	0.000	0.000
65	A	788	LEU	0	-0.047	-0.014	31.725	0.289	0.289	0.000	0.000	0.000	0.000
66	A	789	LEU	0	-0.046	-0.012	34.475	-0.158	-0.158	0.000	0.000	0.000	0.000
67	A	790	LYS	0	0.058	0.023	36.573	0.146	0.146	0.000	0.000	0.000	0.000
68	A	791	ALA	0	0.017	0.003	38.879	0.133	0.133	0.000	0.000	0.000	0.000
69	A	792	GLU	0	-0.055	-0.046	42.088	0.087	0.087	0.000	0.000	0.000	0.000
70	A	793	ASN	0	-0.035	-0.022	38.884	0.305	0.305	0.000	0.000	0.000	0.000
71	A	794	SER	0	-0.021	0.022	40.702	0.093	0.093	0.000	0.000	0.000	0.000
72	A	795	HIS	0	-0.070	-0.042	41.814	0.204	0.204	0.000	0.000	0.000	0.000
73	A	796	SER	0	0.007	-0.003	43.227	0.222	0.222	0.000	0.000	0.000	0.000
74	A	797	HIS	0	-0.053	-0.011	44.919	0.051	0.051	0.000	0.000	0.000	0.000
75	A	798	SER	0	0.000	-0.008	42.177	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	799	ASP	-1	-0.761	-0.869	38.841	-8.109	-8.109	0.000	0.000	0.000	0.000
77	A	800	TYR	0	-0.048	-0.040	36.869	-0.348	-0.348	0.000	0.000	0.000	0.000
78	A	801	ILE	0	0.053	0.020	33.173	0.145	0.145	0.000	0.000	0.000	0.000
79	A	802	ASN	0	0.000	0.005	33.139	-0.404	-0.404	0.000	0.000	0.000	0.000
80	A	803	ALA	0	-0.017	-0.014	29.380	-0.190	-0.190	0.000	0.000	0.000	0.000
81	A	804	SER	0	0.059	0.041	27.234	0.310	0.310	0.000	0.000	0.000	0.000
82	A	805	PRO	0	-0.043	-0.008	25.253	-0.362	-0.362	0.000	0.000	0.000	0.000
83	A	806	ILE	0	-0.004	0.003	19.753	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	807	MET	0	0.019	0.012	20.380	-0.583	-0.583	0.000	0.000	0.000	0.000
85	A	808	ASP	-1	-0.852	-0.923	13.284	-23.552	-23.552	0.000	0.000	0.000	0.000
86	A	809	HIS	0	0.028	-0.003	14.621	-0.433	-0.433	0.000	0.000	0.000	0.000
87	A	810	ASP	-1	-0.795	-0.889	16.666	-14.389	-14.389	0.000	0.000	0.000	0.000
88	A	811	PRO	0	0.011	-0.007	20.038	0.328	0.328	0.000	0.000	0.000	0.000
89	A	812	ARG	1	0.784	0.885	22.125	14.327	14.327	0.000	0.000	0.000	0.000
90	A	813	ASN	0	-0.061	-0.036	21.192	0.636	0.636	0.000	0.000	0.000	0.000
91	A	814	PRO	0	0.039	0.020	20.543	-0.769	-0.769	0.000	0.000	0.000	0.000
92	A	815	ALA	0	-0.002	0.006	16.572	0.048	0.048	0.000	0.000	0.000	0.000
93	A	816	TYR	0	-0.036	-0.060	14.193	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	817	ILE	0	-0.013	-0.009	20.782	0.282	0.282	0.000	0.000	0.000	0.000
95	A	818	ALA	0	0.016	0.029	23.742	-0.045	-0.045	0.000	0.000	0.000	0.000
96	A	819	THR	0	-0.022	-0.038	25.314	0.469	0.469	0.000	0.000	0.000	0.000
97	A	820	GLN	0	0.023	0.022	28.603	-0.147	-0.147	0.000	0.000	0.000	0.000
98	A	821	GLY	0	0.040	0.018	31.338	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	822	PRO	0	0.017	0.011	31.785	0.329	0.329	0.000	0.000	0.000	0.000
100	A	823	LEU	0	0.029	0.010	34.931	0.119	0.119	0.000	0.000	0.000	0.000
101	A	824	PRO	0	0.001	-0.016	38.610	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	825	ALA	0	-0.003	0.001	41.329	0.032	0.032	0.000	0.000	0.000	0.000
103	A	826	THR	0	-0.002	0.008	37.472	-0.062	-0.062	0.000	0.000	0.000	0.000
104	A	827	VAL	0	-0.022	-0.001	36.864	-0.212	-0.212	0.000	0.000	0.000	0.000
105	A	828	ALA	0	0.013	0.007	36.984	-0.165	-0.165	0.000	0.000	0.000	0.000
106	A	829	ASP	-1	-0.825	-0.916	37.483	-7.857	-7.857	0.000	0.000	0.000	0.000
107	A	830	PHE	0	-0.019	-0.015	29.406	-0.233	-0.233	0.000	0.000	0.000	0.000
108	A	831	TRP	0	-0.002	-0.019	31.091	-0.365	-0.365	0.000	0.000	0.000	0.000
109	A	832	GLN	0	-0.012	-0.009	33.926	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	833	MET	0	0.006	0.018	29.516	-0.206	-0.206	0.000	0.000	0.000	0.000
111	A	834	VAL	0	-0.021	0.003	28.574	-0.349	-0.349	0.000	0.000	0.000	0.000
112	A	835	TRP	0	-0.045	-0.023	29.645	-0.250	-0.250	0.000	0.000	0.000	0.000
113	A	836	GLU	-1	-0.814	-0.911	31.651	-8.599	-8.599	0.000	0.000	0.000	0.000
114	A	837	SER	0	-0.045	-0.035	27.032	-0.248	-0.248	0.000	0.000	0.000	0.000
115	A	838	GLY	0	0.003	0.000	26.930	-0.425	-0.425	0.000	0.000	0.000	0.000
116	A	839	CYS	0	-0.101	-0.025	23.908	-0.361	-0.361	0.000	0.000	0.000	0.000
117	A	840	VAL	0	0.004	-0.017	23.185	0.363	0.363	0.000	0.000	0.000	0.000
118	A	841	VAL	0	-0.003	-0.005	19.569	0.010	0.010	0.000	0.000	0.000	0.000
119	A	842	ILE	0	0.010	0.005	22.901	-0.148	-0.148	0.000	0.000	0.000	0.000
120	A	843	VAL	0	-0.020	-0.009	19.540	-0.105	-0.105	0.000	0.000	0.000	0.000
121	A	844	MET	0	-0.028	0.007	22.919	0.206	0.206	0.000	0.000	0.000	0.000
122	A	845	LEU	0	-0.027	-0.021	20.999	-0.135	-0.135	0.000	0.000	0.000	0.000
123	A	846	THR	0	0.027	-0.005	25.130	0.109	0.109	0.000	0.000	0.000	0.000
124	A	847	PRO	0	0.038	0.041	28.795	0.083	0.083	0.000	0.000	0.000	0.000
125	A	848	LEU	0	0.016	0.020	31.807	0.009	0.009	0.000	0.000	0.000	0.000
126	A	849	ALA	0	-0.044	-0.038	34.747	0.171	0.171	0.000	0.000	0.000	0.000
127	A	850	GLU	-1	-0.749	-0.855	32.067	-9.377	-9.377	0.000	0.000	0.000	0.000
128	A	851	ASN	0	-0.007	-0.009	36.323	0.144	0.144	0.000	0.000	0.000	0.000
129	A	852	GLY	0	0.038	0.029	39.599	0.181	0.181	0.000	0.000	0.000	0.000
130	A	853	VAL	0	-0.016	-0.008	38.034	0.077	0.077	0.000	0.000	0.000	0.000
131	A	854	ARG	1	0.871	0.916	37.508	7.454	7.454	0.000	0.000	0.000	0.000
132	A	855	GLN	0	0.023	0.026	32.834	-0.161	-0.161	0.000	0.000	0.000	0.000
133	A	856	CYS	0	0.003	0.005	32.562	-0.195	-0.195	0.000	0.000	0.000	0.000
134	A	857	TYR	0	-0.020	0.012	34.695	0.219	0.219	0.000	0.000	0.000	0.000
135	A	858	HIS	1	0.843	0.917	35.243	7.763	7.763	0.000	0.000	0.000	0.000
136	A	859	TYR	0	-0.027	-0.042	29.256	0.189	0.189	0.000	0.000	0.000	0.000
137	A	860	TRP	0	0.061	0.037	32.421	-0.109	-0.109	0.000	0.000	0.000	0.000
138	A	861	PRO	0	0.000	0.011	35.836	0.100	0.100	0.000	0.000	0.000	0.000
139	A	862	ASP	-1	-0.896	-0.957	36.774	-8.023	-8.023	0.000	0.000	0.000	0.000
140	A	863	GLU	-1	-0.902	-0.949	37.875	-7.105	-7.105	0.000	0.000	0.000	0.000
141	A	864	GLY	0	0.002	0.011	39.630	0.115	0.115	0.000	0.000	0.000	0.000
142	A	865	SER	0	-0.056	-0.044	39.037	-0.245	-0.245	0.000	0.000	0.000	0.000
143	A	866	ASN	0	-0.003	-0.004	39.649	0.294	0.294	0.000	0.000	0.000	0.000
144	A	867	LEU	0	-0.005	0.004	40.413	-0.139	-0.139	0.000	0.000	0.000	0.000
145	A	868	TYR	0	0.017	-0.003	37.764	0.049	0.049	0.000	0.000	0.000	0.000
146	A	869	HIS	0	0.024	0.007	40.721	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	870	ILE	0	0.013	0.014	40.508	0.112	0.112	0.000	0.000	0.000	0.000
148	A	871	TYR	0	-0.005	-0.003	36.939	-0.064	-0.064	0.000	0.000	0.000	0.000
149	A	872	GLU	-1	-0.830	-0.893	39.314	-7.201	-7.201	0.000	0.000	0.000	0.000
150	A	873	VAL	0	-0.020	-0.012	34.424	-0.232	-0.232	0.000	0.000	0.000	0.000
151	A	874	ASN	0	-0.019	-0.029	36.212	0.301	0.301	0.000	0.000	0.000	0.000
152	A	875	LEU	0	-0.015	-0.004	32.724	-0.305	-0.305	0.000	0.000	0.000	0.000
153	A	876	VAL	0	-0.062	-0.021	32.485	0.200	0.200	0.000	0.000	0.000	0.000
154	A	877	SER	0	-0.023	-0.025	30.160	0.055	0.055	0.000	0.000	0.000	0.000
155	A	878	GLU	-1	-0.799	-0.893	30.140	-9.121	-9.121	0.000	0.000	0.000	0.000
156	A	879	HIS	0	-0.032	-0.016	25.196	0.297	0.297	0.000	0.000	0.000	0.000
157	A	880	ILE	0	0.025	-0.002	26.727	-0.377	-0.377	0.000	0.000	0.000	0.000
158	A	881	TRP	0	-0.053	-0.020	21.410	-0.199	-0.199	0.000	0.000	0.000	0.000
159	A	882	CYS	0	-0.061	-0.017	23.591	-0.109	-0.109	0.000	0.000	0.000	0.000
160	A	883	GLU	-1	-0.848	-0.932	26.311	-9.481	-9.481	0.000	0.000	0.000	0.000
161	A	884	ASP	-1	-0.798	-0.848	23.728	-11.303	-11.303	0.000	0.000	0.000	0.000
162	A	885	PHE	0	-0.056	-0.043	19.703	-0.279	-0.279	0.000	0.000	0.000	0.000
163	A	886	LEU	0	0.001	0.018	24.715	0.079	0.079	0.000	0.000	0.000	0.000
164	A	887	VAL	0	-0.031	-0.014	22.713	-0.385	-0.385	0.000	0.000	0.000	0.000
165	A	888	ARG	1	0.828	0.901	25.733	9.730	9.730	0.000	0.000	0.000	0.000
166	A	889	SER	0	-0.012	0.002	27.439	-0.351	-0.351	0.000	0.000	0.000	0.000
167	A	890	PHE	0	0.050	0.009	29.134	0.377	0.377	0.000	0.000	0.000	0.000
168	A	891	TYR	0	-0.023	-0.006	31.007	-0.136	-0.136	0.000	0.000	0.000	0.000
169	A	892	LEU	0	0.013	0.019	32.017	0.198	0.198	0.000	0.000	0.000	0.000
170	A	893	LYS	1	0.937	0.968	34.346	7.161	7.161	0.000	0.000	0.000	0.000
171	A	894	ASN	0	0.041	0.024	37.455	0.266	0.266	0.000	0.000	0.000	0.000
172	A	895	LEU	0	0.000	-0.020	39.123	0.077	0.077	0.000	0.000	0.000	0.000
173	A	896	GLN	0	-0.049	-0.011	42.314	0.222	0.222	0.000	0.000	0.000	0.000
174	A	897	THR	0	-0.025	-0.048	38.503	0.122	0.122	0.000	0.000	0.000	0.000
175	A	898	ASN	0	-0.044	-0.020	41.529	0.004	0.004	0.000	0.000	0.000	0.000
176	A	899	GLU	-1	-0.780	-0.850	35.427	-8.665	-8.665	0.000	0.000	0.000	0.000
177	A	900	THR	0	-0.030	-0.038	34.826	0.142	0.142	0.000	0.000	0.000	0.000
178	A	901	ARG	1	0.854	0.937	30.044	9.230	9.230	0.000	0.000	0.000	0.000
179	A	902	THR	0	-0.001	0.000	27.701	0.215	0.215	0.000	0.000	0.000	0.000
180	A	903	VAL	0	-0.030	-0.016	27.097	-0.274	-0.274	0.000	0.000	0.000	0.000
181	A	904	THR	0	0.005	-0.002	23.120	0.496	0.496	0.000	0.000	0.000	0.000
182	A	905	GLN	0	-0.010	-0.001	24.885	-0.132	-0.132	0.000	0.000	0.000	0.000
183	A	906	PHE	0	0.023	0.009	20.250	0.126	0.126	0.000	0.000	0.000	0.000
184	A	907	HIS	0	-0.006	-0.016	23.480	0.083	0.083	0.000	0.000	0.000	0.000
185	A	908	PHE	0	0.002	-0.005	21.044	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	909	LEU	0	-0.050	-0.024	24.548	0.287	0.287	0.000	0.000	0.000	0.000
187	A	910	SER	0	-0.026	-0.037	25.767	0.429	0.429	0.000	0.000	0.000	0.000
188	A	911	TRP	0	-0.023	-0.038	20.757	-0.440	-0.440	0.000	0.000	0.000	0.000
189	A	912	TYR	0	0.005	0.009	26.690	0.127	0.127	0.000	0.000	0.000	0.000
190	A	913	ASP	-1	-0.784	-0.904	29.075	-9.615	-9.615	0.000	0.000	0.000	0.000
191	A	914	ARG	1	0.772	0.874	29.729	9.127	9.127	0.000	0.000	0.000	0.000
192	A	915	GLY	0	0.073	0.067	28.630	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	916	VAL	0	-0.016	-0.004	23.666	-0.409	-0.409	0.000	0.000	0.000	0.000
194	A	917	PRO	0	0.002	0.003	21.478	0.415	0.415	0.000	0.000	0.000	0.000
195	A	918	SER	0	-0.005	0.007	23.991	-0.279	-0.279	0.000	0.000	0.000	0.000
196	A	919	SER	0	0.005	0.003	21.245	-0.366	-0.366	0.000	0.000	0.000	0.000
197	A	920	SER	0	0.005	-0.039	16.872	-0.412	-0.412	0.000	0.000	0.000	0.000
198	A	921	ARG	1	0.852	0.920	12.365	17.931	17.931	0.000	0.000	0.000	0.000
199	A	922	SER	0	0.003	-0.016	16.870	-0.553	-0.553	0.000	0.000	0.000	0.000
200	A	923	LEU	0	0.016	0.017	17.596	-0.099	-0.099	0.000	0.000	0.000	0.000
201	A	924	LEU	0	-0.045	-0.011	11.826	-0.481	-0.481	0.000	0.000	0.000	0.000
202	A	925	ASP	-1	-0.826	-0.910	13.547	-16.362	-16.362	0.000	0.000	0.000	0.000
203	A	926	PHE	0	0.008	0.015	15.588	-0.150	-0.150	0.000	0.000	0.000	0.000
204	A	927	ARG	1	0.896	0.937	7.897	24.605	24.605	0.000	0.000	0.000	0.000
205	A	928	ARG	1	0.782	0.880	10.289	19.120	19.120	0.000	0.000	0.000	0.000
206	A	929	LYS	1	0.812	0.909	13.220	14.776	14.776	0.000	0.000	0.000	0.000
207	A	930	VAL	0	0.030	0.018	16.428	0.247	0.247	0.000	0.000	0.000	0.000
208	A	931	ASN	0	-0.034	-0.034	11.018	1.200	1.200	0.000	0.000	0.000	0.000
209	A	932	LYS	1	0.881	0.938	13.559	16.256	16.256	0.000	0.000	0.000	0.000
210	A	933	CYS	-1	-0.884	-0.911	15.270	-12.971	-12.971	0.000	0.000	0.000	0.000
211	A	934	TYR	0	-0.005	-0.028	15.056	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	935	ARG	0	-0.069	-0.024	9.611	-0.546	-0.546	0.000	0.000	0.000	0.000
213	A	936	GLY	0	-0.009	-0.013	15.259	0.222	0.222	0.000	0.000	0.000	0.000
214	A	937	ARG	1	0.877	0.946	16.509	13.980	13.980	0.000	0.000	0.000	0.000
215	A	938	SER	0	0.026	0.006	18.848	-0.649	-0.649	0.000	0.000	0.000	0.000
216	A	939	CYS	0	-0.048	0.004	21.244	-0.041	-0.041	0.000	0.000	0.000	0.000
217	A	940	PRO	0	0.037	0.040	20.926	-0.628	-0.628	0.000	0.000	0.000	0.000
218	A	941	ILE	0	0.025	0.017	16.754	0.511	0.511	0.000	0.000	0.000	0.000
219	A	942	ILE	0	0.002	0.003	21.166	0.011	0.011	0.000	0.000	0.000	0.000
220	A	943	VAL	0	-0.024	-0.011	20.166	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	944	HIS	0	0.033	0.017	23.435	0.351	0.351	0.000	0.000	0.000	0.000
222	A	945	CYS	-1	-0.801	-0.759	25.963	-11.202	-11.202	0.000	0.000	0.000	0.000
223	A	946	SER	0	0.008	-0.001	27.847	0.395	0.395	0.000	0.000	0.000	0.000
224	A	947	ASP	-1	-0.743	-0.885	29.432	-10.107	-10.107	0.000	0.000	0.000	0.000
225	A	948	GLY	0	0.068	0.021	27.572	0.083	0.083	0.000	0.000	0.000	0.000
226	A	949	ALA	0	-0.010	-0.014	26.140	-0.318	-0.318	0.000	0.000	0.000	0.000
227	A	950	GLY	0	0.023	0.003	25.198	-0.498	-0.498	0.000	0.000	0.000	0.000
228	A	951	ARG	1	0.804	0.900	24.022	9.694	9.694	0.000	0.000	0.000	0.000
229	A	952	SER	0	0.013	-0.111	22.306	-0.607	-0.607	0.000	0.000	0.000	0.000
230	A	953	GLY	0	0.047	0.011	21.148	-0.614	-0.614	0.000	0.000	0.000	0.000
231	A	954	THR	0	-0.041	-0.029	19.817	-0.756	-0.756	0.000	0.000	0.000	0.000
232	A	955	TYR	0	0.031	-0.001	16.054	-0.847	-0.847	0.000	0.000	0.000	0.000
233	A	956	VAL	0	0.004	0.006	16.235	-1.060	-1.060	0.000	0.000	0.000	0.000
234	A	957	LEU	0	0.020	0.024	15.688	-1.192	-1.192	0.000	0.000	0.000	0.000
235	A	958	ILE	0	-0.028	-0.010	13.109	-1.463	-1.463	0.000	0.000	0.000	0.000
236	A	959	ASP	-1	-0.768	-0.842	11.828	-23.146	-23.146	0.000	0.000	0.000	0.000
237	A	960	MET	0	0.027	0.024	10.888	-1.939	-1.939	0.000	0.000	0.000	0.000
238	A	961	VAL	0	0.016	0.010	10.387	-2.381	-2.381	0.000	0.000	0.000	0.000
239	A	962	LEU	0	-0.004	0.002	7.523	-4.160	-4.160	0.000	0.000	0.000	0.000
240	A	963	ASN	0	0.009	-0.006	6.174	-6.353	-6.353	0.000	0.000	0.000	0.000
241	A	964	LYS	1	0.861	0.947	7.554	21.588	21.588	0.000	0.000	0.000	0.000
248	A	971	GLU	-1	-0.823	-0.892	7.333	-21.967	-21.967	0.000	0.000	0.000	0.000
249	A	972	ILE	0	-0.095	-0.064	8.310	-2.641	-2.641	0.000	0.000	0.000	0.000
250	A	973	ASP	-1	-0.764	-0.874	11.014	-17.160	-17.160	0.000	0.000	0.000	0.000
251	A	974	ILE	0	-0.015	-0.001	12.857	0.206	0.206	0.000	0.000	0.000	0.000
252	A	975	ALA	0	0.005	0.011	15.708	0.690	0.690	0.000	0.000	0.000	0.000
253	A	976	ALA	0	0.093	0.050	17.650	0.441	0.441	0.000	0.000	0.000	0.000
254	A	977	THR	0	-0.099	-0.066	14.463	-0.257	-0.257	0.000	0.000	0.000	0.000
255	A	978	LEU	0	-0.032	-0.018	17.159	0.255	0.255	0.000	0.000	0.000	0.000
256	A	979	GLU	-1	-0.902	-0.948	20.256	-12.919	-12.919	0.000	0.000	0.000	0.000
257	A	980	HIS	0	0.003	-0.001	18.450	0.669	0.669	0.000	0.000	0.000	0.000
258	A	981	LEU	0	-0.042	-0.020	18.459	0.240	0.240	0.000	0.000	0.000	0.000
259	A	982	ARG	1	0.830	0.914	22.218	12.462	12.462	0.000	0.000	0.000	0.000
260	A	983	ASP	-1	-0.775	-0.856	24.697	-11.854	-11.854	0.000	0.000	0.000	0.000
261	A	984	GLN	0	-0.067	-0.024	21.007	0.547	0.547	0.000	0.000	0.000	0.000
262	A	985	ARG	1	0.835	0.894	26.162	10.843	10.843	0.000	0.000	0.000	0.000
263	A	986	PRO	0	0.043	0.042	27.295	-0.319	-0.319	0.000	0.000	0.000	0.000
264	A	987	GLY	0	0.032	-0.001	28.903	-0.076	-0.076	0.000	0.000	0.000	0.000
265	A	988	MET	0	-0.078	-0.010	22.171	-0.035	-0.035	0.000	0.000	0.000	0.000
266	A	989	VAL	0	-0.015	0.006	21.334	-0.255	-0.255	0.000	0.000	0.000	0.000
267	A	990	GLN	0	0.035	0.011	24.537	0.149	0.149	0.000	0.000	0.000	0.000
268	A	991	THR	0	-0.069	-0.024	27.064	0.319	0.319	0.000	0.000	0.000	0.000
269	A	992	LYS	1	0.971	0.996	26.009	11.153	11.153	0.000	0.000	0.000	0.000
270	A	993	GLU	-1	-0.884	-0.963	24.978	-11.223	-11.223	0.000	0.000	0.000	0.000
271	A	994	GLN	0	-0.001	-0.013	23.399	-0.481	-0.481	0.000	0.000	0.000	0.000
272	A	995	PHE	0	0.047	0.027	19.551	-0.629	-0.629	0.000	0.000	0.000	0.000
273	A	996	GLU	-1	-0.828	-0.911	20.183	-13.098	-13.098	0.000	0.000	0.000	0.000
274	A	997	PHE	0	0.025	0.017	19.458	-0.697	-0.697	0.000	0.000	0.000	0.000
275	A	998	ALA	0	0.012	0.001	17.347	-0.683	-0.683	0.000	0.000	0.000	0.000
276	A	999	LEU	0	0.002	-0.003	15.712	-1.317	-1.317	0.000	0.000	0.000	0.000
277	A	1000	THR	0	-0.003	-0.027	15.510	-0.990	-0.990	0.000	0.000	0.000	0.000
278	A	1001	ALA	0	0.021	0.014	15.274	-0.616	-0.616	0.000	0.000	0.000	0.000
279	A	1002	VAL	0	-0.005	-0.005	10.458	-1.290	-1.290	0.000	0.000	0.000	0.000
280	A	1003	ALA	0	0.025	0.003	10.928	-1.908	-1.908	0.000	0.000	0.000	0.000
281	A	1004	GLU	-1	-0.843	-0.896	12.529	-16.484	-16.484	0.000	0.000	0.000	0.000
282	A	1005	GLU	-1	-0.829	-0.913	8.226	-22.444	-22.444	0.000	0.000	0.000	0.000
283	A	1006	VAL	0	-0.024	-0.009	7.238	-1.776	-1.776	0.000	0.000	0.000	0.000
284	A	1007	ASN	0	-0.049	-0.048	8.712	-0.730	-0.730	0.000	0.000	0.000	0.000
285	A	1008	ALA	0	-0.025	0.001	10.868	0.740	0.740	0.000	0.000	0.000	0.000
287	A	1010	LEU	0	-0.071	-0.044	5.809	-1.364	-1.364	0.000	0.000	0.000	0.000
288	A	1011	ALA	0	-0.034	-0.005	8.213	1.038	1.038	0.000	0.000	0.000	0.000
289	A	1012	HIS	-1	-0.989	-0.972	7.997	-23.417	-23.417	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:724:ASP)