FMO DATABASE

FMODB ID: VV3Q1

Calculation Name: 1WER-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1WER

Chain ID: A

ChEMBL ID:

UniProt ID: P20936

Base Structure: X-ray

Registration Date: 2025-10-03

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	324
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4845652.494354
FMO2-HF: Nuclear repulsion	4714524.96601
FMO2-HF: Total energy	-131127.528344
FMO2-MP2: Total energy	-131504.304024

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:718:MET)

Summations of interaction energy for fragment #1(A:718:MET)

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.
-168.803	-158.712	17.249	-8.423	-18.916	-0.078

Interaction energy analysis for fragmet #1(A:718:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.795 / q_NPA : 0.903

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	720	GLU	-1	-0.812	-0.908	3.467	-37.093	-35.656	0.029	-0.678	-0.788	-0.001
5	A	722	GLU	-1	-0.887	-0.926	2.293	-37.251	-36.059	2.518	-0.977	-2.733	-0.008
6	A	723	TYR	0	-0.006	0.007	2.079	-25.206	-21.703	7.698	-4.029	-7.172	-0.049
7	A	724	SER	0	-0.006	-0.007	4.859	5.192	5.239	-0.001	-0.003	-0.043	0.000
275	A	992	SER	0	-0.028	-0.033	3.905	-3.079	-2.931	-0.001	-0.053	-0.094	0.000
276	A	993	ARG	1	0.956	0.979	4.872	37.228	37.315	-0.001	-0.006	-0.080	0.000
279	A	996	ALA	0	0.006	0.009	3.918	0.976	1.101	-0.001	-0.018	-0.105	0.000
282	A	999	HIS	0	-0.007	0.001	5.192	-0.719	-0.628	-0.001	-0.001	-0.088	0.000
316	A	1033	LEU	0	-0.014	-0.012	2.338	-2.611	-2.786	2.747	-0.599	-1.973	-0.005
317	A	1034	GLN	0	-0.008	-0.005	3.412	-5.967	-5.492	0.040	-0.002	-0.513	-0.002
319	A	1036	LYS	1	0.886	0.924	2.658	33.357	33.732	2.902	-0.968	-2.310	-0.001
320	A	1037	GLN	0	-0.087	-0.030	2.672	-13.250	-10.321	1.311	-1.341	-2.899	-0.012
321	A	1038	ASN	0	-0.038	-0.023	4.402	-1.252	-1.395	0.009	0.252	-0.118	0.000
4	A	721	GLU	-1	-0.896	-0.961	6.086	-33.225	-33.225	0.000	0.000	0.000	0.000
8	A	725	GLU	-1	-0.832	-0.927	6.230	-30.911	-30.911	0.000	0.000	0.000	0.000
9	A	726	PHE	0	-0.046	-0.040	7.100	2.521	2.521	0.000	0.000	0.000	0.000
10	A	727	LYS	1	0.830	0.909	8.853	26.938	26.938	0.000	0.000	0.000	0.000
11	A	728	GLU	-1	-0.887	-0.946	10.768	-16.878	-16.878	0.000	0.000	0.000	0.000
12	A	729	LEU	0	-0.084	-0.032	12.495	1.701	1.701	0.000	0.000	0.000	0.000
13	A	730	ILE	0	-0.077	-0.042	10.881	1.332	1.332	0.000	0.000	0.000	0.000
14	A	731	LEU	0	0.000	0.005	14.754	0.995	0.995	0.000	0.000	0.000	0.000
15	A	732	GLN	0	-0.041	-0.009	17.012	0.533	0.533	0.000	0.000	0.000	0.000
16	A	733	LYS	1	0.946	0.957	19.275	12.235	12.235	0.000	0.000	0.000	0.000
17	A	734	GLU	-1	-0.874	-0.930	22.105	-12.745	-12.745	0.000	0.000	0.000	0.000
18	A	735	LEU	0	0.004	0.004	20.277	0.288	0.288	0.000	0.000	0.000	0.000
19	A	736	HIS	0	0.023	0.005	20.199	-0.261	-0.261	0.000	0.000	0.000	0.000
20	A	737	VAL	0	0.036	0.026	14.036	0.219	0.219	0.000	0.000	0.000	0.000
21	A	738	VAL	0	0.040	0.023	17.391	-0.218	-0.218	0.000	0.000	0.000	0.000
22	A	739	TYR	0	0.031	0.007	19.049	0.397	0.397	0.000	0.000	0.000	0.000
23	A	740	ALA	0	0.006	0.017	18.503	0.338	0.338	0.000	0.000	0.000	0.000
24	A	741	LEU	0	0.032	-0.004	14.095	0.129	0.129	0.000	0.000	0.000	0.000
25	A	742	SER	0	-0.060	-0.058	18.298	0.330	0.330	0.000	0.000	0.000	0.000
26	A	743	HIS	0	-0.035	0.002	21.829	0.492	0.492	0.000	0.000	0.000	0.000
27	A	744	VAL	0	0.014	0.004	17.708	0.176	0.176	0.000	0.000	0.000	0.000
28	A	745	CYS	0	-0.112	-0.031	18.449	-0.521	-0.521	0.000	0.000	0.000	0.000
29	A	746	GLY	0	0.053	0.037	21.093	0.334	0.334	0.000	0.000	0.000	0.000
30	A	747	GLN	0	0.001	-0.011	24.334	0.534	0.534	0.000	0.000	0.000	0.000
31	A	748	ASP	-1	-0.899	-0.953	20.023	-14.567	-14.567	0.000	0.000	0.000	0.000
32	A	749	ARG	1	0.895	0.957	20.555	11.078	11.078	0.000	0.000	0.000	0.000
33	A	750	THR	0	0.034	0.005	21.895	-0.230	-0.230	0.000	0.000	0.000	0.000
34	A	751	LEU	0	0.027	0.036	15.374	-0.213	-0.213	0.000	0.000	0.000	0.000
35	A	752	LEU	0	0.048	0.019	16.674	-0.860	-0.860	0.000	0.000	0.000	0.000
36	A	753	ALA	0	-0.008	-0.017	17.779	-0.523	-0.523	0.000	0.000	0.000	0.000
37	A	754	SER	0	-0.054	-0.039	17.704	0.136	0.136	0.000	0.000	0.000	0.000
38	A	755	ILE	0	-0.015	0.005	12.281	-0.142	-0.142	0.000	0.000	0.000	0.000
39	A	756	LEU	0	0.000	0.001	14.954	-0.494	-0.494	0.000	0.000	0.000	0.000
40	A	757	LEU	0	0.009	0.003	16.859	0.105	0.105	0.000	0.000	0.000	0.000
41	A	758	ARG	1	0.830	0.890	13.344	22.057	22.057	0.000	0.000	0.000	0.000
42	A	759	ILE	0	0.004	0.003	11.629	-0.120	-0.120	0.000	0.000	0.000	0.000
43	A	760	PHE	0	0.022	-0.015	14.788	0.170	0.170	0.000	0.000	0.000	0.000
44	A	761	LEU	0	-0.021	-0.009	18.403	0.697	0.697	0.000	0.000	0.000	0.000
45	A	762	HIS	1	0.798	0.890	13.264	23.470	23.470	0.000	0.000	0.000	0.000
46	A	763	GLU	-1	-0.754	-0.844	14.444	-21.894	-21.894	0.000	0.000	0.000	0.000
47	A	764	LYS	1	0.793	0.915	18.171	13.550	13.550	0.000	0.000	0.000	0.000
48	A	765	LEU	0	0.042	0.021	19.089	0.594	0.594	0.000	0.000	0.000	0.000
49	A	766	GLU	-1	-0.834	-0.927	22.091	-13.097	-13.097	0.000	0.000	0.000	0.000
50	A	767	SER	0	0.048	0.014	23.249	0.472	0.472	0.000	0.000	0.000	0.000
51	A	768	LEU	0	-0.011	0.013	21.664	0.419	0.419	0.000	0.000	0.000	0.000
52	A	769	LEU	0	-0.006	0.011	20.173	0.321	0.321	0.000	0.000	0.000	0.000
53	A	770	LEU	0	0.002	-0.008	23.682	0.366	0.366	0.000	0.000	0.000	0.000
54	A	771	CYS	0	-0.011	-0.005	26.733	0.375	0.375	0.000	0.000	0.000	0.000
55	A	772	THR	0	-0.014	-0.011	25.884	0.475	0.475	0.000	0.000	0.000	0.000
56	A	773	LEU	0	-0.021	-0.012	23.059	0.213	0.213	0.000	0.000	0.000	0.000
57	A	774	ASN	0	0.006	-0.040	27.536	0.219	0.219	0.000	0.000	0.000	0.000
58	A	775	ASP	-1	-0.851	-0.899	31.045	-8.982	-8.982	0.000	0.000	0.000	0.000
59	A	776	ARG	1	0.877	0.959	26.305	11.220	11.220	0.000	0.000	0.000	0.000
60	A	777	GLU	-1	-0.856	-0.937	29.821	-10.088	-10.088	0.000	0.000	0.000	0.000
61	A	778	ILE	0	-0.035	-0.013	32.814	0.338	0.338	0.000	0.000	0.000	0.000
62	A	779	SER	0	-0.081	-0.052	33.253	0.263	0.263	0.000	0.000	0.000	0.000
63	A	780	MET	0	-0.023	-0.012	30.359	0.114	0.114	0.000	0.000	0.000	0.000
64	A	781	GLU	-1	-0.817	-0.881	35.418	-7.981	-7.981	0.000	0.000	0.000	0.000
65	A	782	ASP	-1	-0.936	-0.965	38.065	-7.543	-7.543	0.000	0.000	0.000	0.000
66	A	783	GLU	-1	-0.808	-0.880	41.516	-6.689	-6.689	0.000	0.000	0.000	0.000
67	A	784	ALA	0	-0.002	-0.008	42.209	-0.156	-0.156	0.000	0.000	0.000	0.000
68	A	785	THR	0	-0.131	-0.100	43.553	-0.061	-0.061	0.000	0.000	0.000	0.000
69	A	786	THR	0	-0.014	-0.022	40.371	0.058	0.058	0.000	0.000	0.000	0.000
70	A	787	LEU	0	0.046	0.037	36.868	-0.211	-0.211	0.000	0.000	0.000	0.000
71	A	788	PHE	0	-0.008	-0.013	32.302	0.059	0.059	0.000	0.000	0.000	0.000
72	A	789	ARG	1	0.854	0.929	35.915	7.558	7.558	0.000	0.000	0.000	0.000
73	A	790	ALA	0	0.006	0.011	33.843	-0.085	-0.085	0.000	0.000	0.000	0.000
74	A	791	THR	0	0.000	-0.002	29.270	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	792	THR	0	0.020	0.016	28.744	-0.247	-0.247	0.000	0.000	0.000	0.000
76	A	793	LEU	0	0.028	0.012	21.203	-0.123	-0.123	0.000	0.000	0.000	0.000
77	A	794	ALA	0	0.055	0.035	25.523	-0.289	-0.289	0.000	0.000	0.000	0.000
78	A	795	SER	0	0.037	0.013	27.742	-0.048	-0.048	0.000	0.000	0.000	0.000
79	A	796	THR	0	0.002	-0.004	24.380	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	797	LEU	0	-0.033	-0.008	20.904	-0.269	-0.269	0.000	0.000	0.000	0.000
81	A	798	MET	0	0.032	0.050	24.828	-0.161	-0.161	0.000	0.000	0.000	0.000
82	A	799	GLU	-1	-0.844	-0.906	28.192	-10.420	-10.420	0.000	0.000	0.000	0.000
83	A	800	GLN	0	-0.088	-0.054	21.333	-0.289	-0.289	0.000	0.000	0.000	0.000
84	A	801	TYR	0	0.044	0.004	24.397	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	802	MET	0	-0.011	0.024	26.141	0.287	0.287	0.000	0.000	0.000	0.000
86	A	803	LYS	1	0.870	0.940	22.325	13.993	13.993	0.000	0.000	0.000	0.000
87	A	804	ALA	0	-0.052	-0.022	24.127	0.009	0.009	0.000	0.000	0.000	0.000
88	A	805	THR	0	-0.030	-0.014	26.032	0.122	0.122	0.000	0.000	0.000	0.000
89	A	806	ALA	0	0.025	0.011	28.767	0.303	0.303	0.000	0.000	0.000	0.000
90	A	807	THR	0	0.020	0.008	29.799	0.397	0.397	0.000	0.000	0.000	0.000
91	A	808	GLN	0	0.028	0.011	32.704	0.137	0.137	0.000	0.000	0.000	0.000
92	A	809	PHE	0	0.054	0.040	35.056	0.271	0.271	0.000	0.000	0.000	0.000
93	A	810	VAL	0	0.011	-0.002	34.770	0.297	0.297	0.000	0.000	0.000	0.000
94	A	811	HIS	0	-0.085	-0.061	34.841	0.371	0.371	0.000	0.000	0.000	0.000
95	A	812	HIS	0	-0.020	-0.021	38.564	0.333	0.333	0.000	0.000	0.000	0.000
96	A	813	ALA	0	-0.001	0.012	40.460	0.224	0.224	0.000	0.000	0.000	0.000
97	A	814	LEU	0	-0.011	-0.020	39.351	0.196	0.196	0.000	0.000	0.000	0.000
98	A	815	LYS	1	0.908	0.977	38.099	8.437	8.437	0.000	0.000	0.000	0.000
99	A	816	ASP	-1	-0.810	-0.908	42.246	-7.068	-7.068	0.000	0.000	0.000	0.000
100	A	817	SER	0	-0.028	-0.025	45.879	0.093	0.093	0.000	0.000	0.000	0.000
101	A	818	ILE	0	-0.005	-0.004	41.430	0.109	0.109	0.000	0.000	0.000	0.000
102	A	819	LEU	0	-0.008	-0.004	42.495	0.045	0.045	0.000	0.000	0.000	0.000
103	A	820	LYS	1	0.904	0.929	45.883	6.377	6.377	0.000	0.000	0.000	0.000
104	A	821	ILE	0	-0.038	-0.018	47.209	0.141	0.141	0.000	0.000	0.000	0.000
105	A	822	MET	0	-0.082	-0.041	44.509	0.020	0.020	0.000	0.000	0.000	0.000
106	A	823	GLU	-1	-0.939	-0.961	47.883	-6.458	-6.458	0.000	0.000	0.000	0.000
107	A	824	SER	0	-0.048	-0.003	50.873	0.203	0.203	0.000	0.000	0.000	0.000
108	A	825	LYS	1	0.932	0.961	53.458	5.454	5.454	0.000	0.000	0.000	0.000
109	A	826	GLN	0	-0.072	-0.032	56.183	0.181	0.181	0.000	0.000	0.000	0.000
110	A	827	SER	0	-0.011	-0.019	55.743	-0.174	-0.174	0.000	0.000	0.000	0.000
111	A	828	CYS	0	-0.004	0.010	53.609	0.049	0.049	0.000	0.000	0.000	0.000
112	A	829	GLU	-1	-0.721	-0.794	55.361	-5.972	-5.972	0.000	0.000	0.000	0.000
113	A	830	LEU	0	0.056	0.027	56.130	0.107	0.107	0.000	0.000	0.000	0.000
114	A	831	SER	0	-0.055	-0.063	56.660	0.041	0.041	0.000	0.000	0.000	0.000
115	A	832	PRO	0	0.033	0.006	59.153	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	833	SER	0	-0.017	-0.011	60.573	0.024	0.024	0.000	0.000	0.000	0.000
117	A	834	LYS	1	0.889	0.945	53.896	5.976	5.976	0.000	0.000	0.000	0.000
118	A	835	LEU	0	-0.018	0.006	59.556	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	836	GLU	-1	-0.976	-0.989	59.447	-5.430	-5.430	0.000	0.000	0.000	0.000
120	A	837	LYS	1	0.908	0.966	63.427	5.201	5.201	0.000	0.000	0.000	0.000
121	A	838	ASN	0	-0.041	-0.023	65.041	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	839	GLU	-1	-0.716	-0.836	60.026	-5.466	-5.466	0.000	0.000	0.000	0.000
123	A	840	ASP	-1	-0.783	-0.886	64.220	-4.896	-4.896	0.000	0.000	0.000	0.000
124	A	841	VAL	0	0.034	0.016	61.975	-0.075	-0.075	0.000	0.000	0.000	0.000
125	A	842	ASN	0	-0.048	-0.017	62.146	-0.103	-0.103	0.000	0.000	0.000	0.000
126	A	843	THR	0	-0.018	-0.017	62.444	-0.046	-0.046	0.000	0.000	0.000	0.000
127	A	844	ASN	0	-0.056	-0.040	58.800	-0.055	-0.055	0.000	0.000	0.000	0.000
128	A	845	LEU	0	-0.016	-0.005	58.165	-0.123	-0.123	0.000	0.000	0.000	0.000
129	A	846	THR	0	-0.026	-0.025	58.710	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	847	HIS	0	-0.003	-0.018	54.626	-0.078	-0.078	0.000	0.000	0.000	0.000
131	A	848	LEU	0	0.022	0.004	52.078	-0.102	-0.102	0.000	0.000	0.000	0.000
132	A	849	LEU	0	0.001	-0.004	54.240	-0.120	-0.120	0.000	0.000	0.000	0.000
133	A	850	ASN	0	0.006	0.015	55.784	-0.041	-0.041	0.000	0.000	0.000	0.000
134	A	851	ILE	0	-0.007	0.000	50.464	-0.090	-0.090	0.000	0.000	0.000	0.000
135	A	852	LEU	0	-0.041	-0.022	49.875	-0.141	-0.141	0.000	0.000	0.000	0.000
136	A	853	SER	0	-0.042	-0.028	51.439	-0.061	-0.061	0.000	0.000	0.000	0.000
137	A	854	GLU	-1	-0.782	-0.857	49.914	-6.517	-6.517	0.000	0.000	0.000	0.000
138	A	855	LEU	0	0.000	-0.001	44.814	-0.104	-0.104	0.000	0.000	0.000	0.000
139	A	856	VAL	0	-0.020	-0.017	47.140	-0.147	-0.147	0.000	0.000	0.000	0.000
140	A	857	GLU	-1	-0.964	-0.975	48.269	-6.242	-6.242	0.000	0.000	0.000	0.000
141	A	858	LYS	1	0.845	0.920	45.613	6.709	6.709	0.000	0.000	0.000	0.000
142	A	859	ILE	0	-0.017	-0.016	42.907	-0.169	-0.169	0.000	0.000	0.000	0.000
143	A	860	PHE	0	-0.043	-0.033	43.810	-0.095	-0.095	0.000	0.000	0.000	0.000
144	A	861	MET	0	0.017	-0.001	45.679	-0.073	-0.073	0.000	0.000	0.000	0.000
145	A	862	ALA	0	-0.002	0.014	40.967	-0.072	-0.072	0.000	0.000	0.000	0.000
146	A	863	SER	0	-0.020	-0.017	40.784	-0.314	-0.314	0.000	0.000	0.000	0.000
147	A	864	GLU	-1	-0.838	-0.917	40.243	-7.885	-7.885	0.000	0.000	0.000	0.000
148	A	865	ILE	0	-0.056	-0.016	37.433	-0.148	-0.148	0.000	0.000	0.000	0.000
149	A	866	LEU	0	-0.042	-0.007	34.901	-0.324	-0.324	0.000	0.000	0.000	0.000
150	A	867	PRO	0	0.028	0.005	31.423	0.063	0.063	0.000	0.000	0.000	0.000
151	A	868	PRO	0	0.070	0.025	33.172	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	869	THR	0	0.038	0.014	27.862	0.275	0.275	0.000	0.000	0.000	0.000
153	A	870	LEU	0	0.007	0.013	30.679	-0.075	-0.075	0.000	0.000	0.000	0.000
154	A	871	ARG	1	0.811	0.899	31.996	8.283	8.283	0.000	0.000	0.000	0.000
155	A	872	TYR	0	0.043	0.036	30.549	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	873	ILE	0	0.011	-0.002	28.212	0.098	0.098	0.000	0.000	0.000	0.000
157	A	874	TYR	0	-0.027	-0.036	32.637	0.183	0.183	0.000	0.000	0.000	0.000
158	A	875	GLY	0	0.085	0.050	36.002	0.218	0.218	0.000	0.000	0.000	0.000
159	A	876	CYS	0	-0.108	-0.055	33.673	0.132	0.132	0.000	0.000	0.000	0.000
160	A	877	LEU	0	0.007	0.004	33.835	0.151	0.151	0.000	0.000	0.000	0.000
161	A	878	GLN	0	-0.057	-0.034	36.508	0.200	0.200	0.000	0.000	0.000	0.000
162	A	879	LYS	1	0.913	0.957	38.084	8.207	8.207	0.000	0.000	0.000	0.000
163	A	880	SER	0	0.015	-0.017	35.204	0.134	0.134	0.000	0.000	0.000	0.000
164	A	881	VAL	0	-0.042	-0.028	37.942	0.152	0.152	0.000	0.000	0.000	0.000
165	A	882	GLN	0	0.000	0.004	40.660	0.159	0.159	0.000	0.000	0.000	0.000
166	A	883	HIS	0	-0.016	-0.004	38.977	0.258	0.258	0.000	0.000	0.000	0.000
167	A	884	LYS	1	0.814	0.917	38.639	8.142	8.142	0.000	0.000	0.000	0.000
168	A	885	TRP	0	-0.009	-0.013	40.059	0.099	0.099	0.000	0.000	0.000	0.000
169	A	886	PRO	0	0.038	0.021	45.038	0.120	0.120	0.000	0.000	0.000	0.000
170	A	887	THR	0	-0.033	-0.014	47.274	0.050	0.050	0.000	0.000	0.000	0.000
171	A	888	ASN	0	-0.019	-0.012	47.055	0.171	0.171	0.000	0.000	0.000	0.000
172	A	889	THR	0	0.038	0.004	47.569	-0.159	-0.159	0.000	0.000	0.000	0.000
173	A	890	THR	0	-0.010	0.001	47.770	-0.067	-0.067	0.000	0.000	0.000	0.000
174	A	891	MET	0	-0.003	0.026	42.303	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	892	ARG	1	0.834	0.911	42.631	7.149	7.149	0.000	0.000	0.000	0.000
176	A	893	THR	0	0.041	0.024	42.612	-0.151	-0.151	0.000	0.000	0.000	0.000
177	A	894	ARG	1	0.930	0.936	42.993	6.831	6.831	0.000	0.000	0.000	0.000
178	A	895	VAL	0	0.007	0.005	37.532	-0.127	-0.127	0.000	0.000	0.000	0.000
179	A	896	VAL	0	0.028	0.025	38.225	-0.245	-0.245	0.000	0.000	0.000	0.000
180	A	897	SER	0	-0.029	-0.036	38.714	-0.207	-0.207	0.000	0.000	0.000	0.000
181	A	898	GLY	0	-0.010	-0.011	38.568	-0.051	-0.051	0.000	0.000	0.000	0.000
182	A	899	PHE	0	-0.011	-0.011	31.776	-0.273	-0.273	0.000	0.000	0.000	0.000
183	A	900	VAL	0	0.056	0.019	35.817	-0.063	-0.063	0.000	0.000	0.000	0.000
184	A	901	PHE	0	0.015	-0.002	37.461	0.086	0.086	0.000	0.000	0.000	0.000
185	A	902	LEU	0	-0.009	0.000	37.750	-0.058	-0.058	0.000	0.000	0.000	0.000
186	A	903	ARG	1	0.781	0.871	32.652	9.546	9.546	0.000	0.000	0.000	0.000
187	A	904	LEU	0	-0.005	0.001	32.910	-0.333	-0.333	0.000	0.000	0.000	0.000
188	A	905	ILE	0	0.013	0.013	35.435	0.045	0.045	0.000	0.000	0.000	0.000
189	A	906	CYS	0	-0.051	-0.029	38.936	0.142	0.142	0.000	0.000	0.000	0.000
190	A	907	PRO	0	0.013	0.003	35.516	0.110	0.110	0.000	0.000	0.000	0.000
191	A	908	ALA	0	-0.006	0.008	36.271	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	909	ILE	0	-0.019	-0.013	37.594	0.105	0.105	0.000	0.000	0.000	0.000
193	A	910	LEU	0	-0.024	-0.018	39.628	0.136	0.136	0.000	0.000	0.000	0.000
194	A	911	ASN	0	-0.018	-0.016	34.847	0.169	0.169	0.000	0.000	0.000	0.000
195	A	912	PRO	0	0.066	0.037	36.571	-0.279	-0.279	0.000	0.000	0.000	0.000
196	A	913	ARG	1	0.908	0.948	34.715	8.463	8.463	0.000	0.000	0.000	0.000
197	A	914	MET	0	-0.024	-0.005	28.581	-0.291	-0.291	0.000	0.000	0.000	0.000
198	A	915	PHE	0	0.029	0.018	31.179	-0.275	-0.275	0.000	0.000	0.000	0.000
199	A	916	ASN	0	-0.046	-0.024	30.751	0.172	0.172	0.000	0.000	0.000	0.000
200	A	917	ILE	0	-0.026	-0.003	34.477	0.148	0.148	0.000	0.000	0.000	0.000
201	A	918	ILE	0	-0.012	-0.006	37.967	0.218	0.218	0.000	0.000	0.000	0.000
202	A	919	SER	0	0.053	0.023	37.379	-0.328	-0.328	0.000	0.000	0.000	0.000
203	A	920	ASP	-1	-0.930	-0.953	38.425	-7.898	-7.898	0.000	0.000	0.000	0.000
204	A	921	SER	0	-0.043	-0.033	41.039	-0.150	-0.150	0.000	0.000	0.000	0.000
205	A	922	PRO	0	0.034	0.014	42.023	0.151	0.151	0.000	0.000	0.000	0.000
206	A	923	SER	0	0.056	0.042	45.212	0.036	0.036	0.000	0.000	0.000	0.000
207	A	924	PRO	0	0.036	-0.001	48.750	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	925	ILE	0	0.031	0.024	50.601	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	926	ALA	0	0.055	0.048	47.711	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	927	ALA	0	0.023	0.000	46.166	-0.086	-0.086	0.000	0.000	0.000	0.000
211	A	928	ARG	1	0.777	0.856	47.141	6.133	6.133	0.000	0.000	0.000	0.000
212	A	929	THR	0	0.016	-0.007	49.916	0.061	0.061	0.000	0.000	0.000	0.000
213	A	930	LEU	0	-0.006	0.001	43.167	0.008	0.008	0.000	0.000	0.000	0.000
214	A	931	ILE	0	-0.009	-0.001	45.314	-0.047	-0.047	0.000	0.000	0.000	0.000
215	A	932	LEU	0	-0.032	-0.012	46.903	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	933	VAL	0	0.030	0.025	46.691	0.053	0.053	0.000	0.000	0.000	0.000
217	A	934	ALA	0	0.026	0.011	43.565	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	935	LYS	1	0.836	0.906	45.429	6.522	6.522	0.000	0.000	0.000	0.000
219	A	936	SER	0	-0.010	-0.022	47.627	0.075	0.075	0.000	0.000	0.000	0.000
220	A	937	VAL	0	-0.007	-0.004	44.366	0.050	0.050	0.000	0.000	0.000	0.000
221	A	938	GLN	0	0.058	0.018	42.097	-0.203	-0.203	0.000	0.000	0.000	0.000
222	A	939	ASN	0	-0.063	-0.036	45.603	-0.080	-0.080	0.000	0.000	0.000	0.000
223	A	940	LEU	0	-0.031	-0.013	49.085	0.051	0.051	0.000	0.000	0.000	0.000
224	A	941	ALA	0	0.034	0.013	44.265	0.010	0.010	0.000	0.000	0.000	0.000
225	A	942	ASN	0	-0.041	0.012	43.572	-0.111	-0.111	0.000	0.000	0.000	0.000
226	A	943	LEU	0	0.008	0.015	47.075	0.111	0.111	0.000	0.000	0.000	0.000
227	A	944	VAL	0	-0.017	-0.001	49.679	0.185	0.185	0.000	0.000	0.000	0.000
228	A	945	GLU	-1	-0.811	-0.891	52.370	-5.588	-5.588	0.000	0.000	0.000	0.000
229	A	946	PHE	0	0.013	-0.001	51.264	-0.086	-0.086	0.000	0.000	0.000	0.000
230	A	947	GLY	0	0.063	0.034	55.533	0.099	0.099	0.000	0.000	0.000	0.000
231	A	948	ALA	0	0.059	0.026	57.616	-0.077	-0.077	0.000	0.000	0.000	0.000
232	A	949	LYS	1	0.935	0.971	50.959	6.321	6.321	0.000	0.000	0.000	0.000
233	A	950	GLU	-1	-0.895	-0.939	51.447	-6.443	-6.443	0.000	0.000	0.000	0.000
234	A	951	PRO	0	0.036	0.014	56.230	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	952	TYR	0	-0.016	-0.009	53.822	0.021	0.021	0.000	0.000	0.000	0.000
236	A	953	MET	0	-0.021	-0.002	52.489	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	954	GLU	-1	-0.821	-0.926	56.621	-5.558	-5.558	0.000	0.000	0.000	0.000
238	A	955	GLY	0	-0.013	-0.003	59.326	0.039	0.039	0.000	0.000	0.000	0.000
239	A	956	VAL	0	0.028	0.004	53.713	0.023	0.023	0.000	0.000	0.000	0.000
240	A	957	ASN	0	0.012	0.006	56.601	-0.167	-0.167	0.000	0.000	0.000	0.000
241	A	958	PRO	0	-0.003	-0.001	58.103	-0.024	-0.024	0.000	0.000	0.000	0.000
242	A	959	PHE	0	0.062	0.055	51.117	0.006	0.006	0.000	0.000	0.000	0.000
243	A	960	ILE	0	-0.002	0.004	52.680	-0.050	-0.050	0.000	0.000	0.000	0.000
244	A	961	LYS	1	0.805	0.870	54.862	5.368	5.368	0.000	0.000	0.000	0.000
245	A	962	SER	0	-0.044	-0.032	57.394	-0.036	-0.036	0.000	0.000	0.000	0.000
246	A	963	ASN	0	0.016	0.002	52.513	-0.074	-0.074	0.000	0.000	0.000	0.000
247	A	964	LYS	1	0.881	0.947	52.213	5.830	5.830	0.000	0.000	0.000	0.000
248	A	965	HIS	0	0.041	0.024	51.906	-0.116	-0.116	0.000	0.000	0.000	0.000
249	A	966	ARG	1	0.927	0.960	51.343	6.105	6.105	0.000	0.000	0.000	0.000
250	A	967	MET	0	0.002	0.016	44.695	-0.117	-0.117	0.000	0.000	0.000	0.000
251	A	968	ILE	0	-0.022	-0.016	47.353	-0.163	-0.163	0.000	0.000	0.000	0.000
252	A	969	MET	0	0.011	0.004	47.778	-0.082	-0.082	0.000	0.000	0.000	0.000
253	A	970	PHE	0	0.015	0.019	41.742	-0.136	-0.136	0.000	0.000	0.000	0.000
254	A	971	LEU	0	-0.064	-0.036	42.470	-0.183	-0.183	0.000	0.000	0.000	0.000
255	A	972	ASP	-1	-0.889	-0.925	42.986	-7.201	-7.201	0.000	0.000	0.000	0.000
256	A	973	GLU	-1	-0.861	-0.941	43.506	-6.943	-6.943	0.000	0.000	0.000	0.000
257	A	974	LEU	0	-0.037	0.000	38.959	-0.178	-0.178	0.000	0.000	0.000	0.000
258	A	975	GLY	0	0.003	-0.007	38.687	-0.247	-0.247	0.000	0.000	0.000	0.000
259	A	976	ASN	0	-0.056	-0.016	39.590	-0.146	-0.146	0.000	0.000	0.000	0.000
260	A	977	VAL	0	-0.010	-0.007	35.916	0.058	0.058	0.000	0.000	0.000	0.000
261	A	978	PRO	0	-0.021	-0.012	37.360	-0.211	-0.211	0.000	0.000	0.000	0.000
262	A	979	GLU	-1	-0.896	-0.954	35.625	-8.500	-8.500	0.000	0.000	0.000	0.000
263	A	980	LEU	0	-0.011	-0.006	27.831	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	981	PRO	0	-0.012	-0.008	31.655	-0.066	-0.066	0.000	0.000	0.000	0.000
265	A	982	ASP	-1	-0.809	-0.901	26.072	-12.439	-12.439	0.000	0.000	0.000	0.000
266	A	983	THR	0	-0.034	-0.012	27.375	-0.435	-0.435	0.000	0.000	0.000	0.000
267	A	984	THR	0	-0.017	-0.026	25.056	0.012	0.012	0.000	0.000	0.000	0.000
268	A	985	GLU	-1	-0.953	-0.967	25.467	-12.191	-12.191	0.000	0.000	0.000	0.000
269	A	986	HIS	0	0.015	0.009	18.835	-1.013	-1.013	0.000	0.000	0.000	0.000
270	A	987	SER	0	-0.026	-0.024	19.029	0.315	0.315	0.000	0.000	0.000	0.000
271	A	988	ARG	1	0.828	0.903	14.190	19.137	19.137	0.000	0.000	0.000	0.000
272	A	989	THR	0	0.029	0.019	12.732	0.331	0.331	0.000	0.000	0.000	0.000
273	A	990	ASP	-1	-0.816	-0.882	7.214	-43.721	-43.721	0.000	0.000	0.000	0.000
274	A	991	LEU	0	-0.004	-0.002	9.538	1.962	1.962	0.000	0.000	0.000	0.000
277	A	994	ASP	-1	-0.771	-0.874	6.796	-23.964	-23.964	0.000	0.000	0.000	0.000
278	A	995	LEU	0	-0.031	-0.011	6.264	1.965	1.965	0.000	0.000	0.000	0.000
280	A	997	ALA	0	0.046	0.034	5.791	4.163	4.163	0.000	0.000	0.000	0.000
281	A	998	LEU	0	-0.023	-0.022	9.458	2.882	2.882	0.000	0.000	0.000	0.000
283	A	1000	GLU	-1	-0.904	-0.961	7.977	-29.719	-29.719	0.000	0.000	0.000	0.000
284	A	1001	ILE	0	-0.027	-0.014	9.810	2.615	2.615	0.000	0.000	0.000	0.000
285	A	1002	CYS	0	-0.048	-0.016	9.997	2.094	2.094	0.000	0.000	0.000	0.000
286	A	1003	VAL	0	0.013	-0.001	8.262	1.837	1.837	0.000	0.000	0.000	0.000
287	A	1004	ALA	0	-0.039	-0.020	11.345	1.561	1.561	0.000	0.000	0.000	0.000
288	A	1005	HIS	1	0.849	0.936	14.450	17.888	17.888	0.000	0.000	0.000	0.000
289	A	1006	SER	0	0.035	0.027	13.599	0.819	0.819	0.000	0.000	0.000	0.000
290	A	1007	ASP	-1	-0.871	-0.946	15.344	-14.767	-14.767	0.000	0.000	0.000	0.000
291	A	1008	GLU	-1	-0.830	-0.931	19.135	-12.832	-12.832	0.000	0.000	0.000	0.000
292	A	1009	LEU	0	-0.009	-0.007	14.600	0.516	0.516	0.000	0.000	0.000	0.000
293	A	1010	ARG	1	0.926	0.969	15.588	15.734	15.734	0.000	0.000	0.000	0.000
294	A	1011	THR	0	-0.042	-0.017	19.028	0.668	0.668	0.000	0.000	0.000	0.000
295	A	1012	LEU	0	-0.004	-0.007	20.642	0.439	0.439	0.000	0.000	0.000	0.000
296	A	1013	SER	0	-0.100	-0.051	19.018	0.189	0.189	0.000	0.000	0.000	0.000
297	A	1014	ASN	0	0.009	-0.006	21.149	0.072	0.072	0.000	0.000	0.000	0.000
298	A	1015	GLU	-1	-0.795	-0.861	24.449	-9.415	-9.415	0.000	0.000	0.000	0.000
299	A	1016	ARG	1	0.848	0.914	25.453	9.223	9.223	0.000	0.000	0.000	0.000
300	A	1017	GLY	0	0.016	0.003	27.436	0.097	0.097	0.000	0.000	0.000	0.000
301	A	1018	ALA	0	-0.012	-0.019	25.507	-0.308	-0.308	0.000	0.000	0.000	0.000
302	A	1019	GLN	0	0.041	0.009	22.444	-0.319	-0.319	0.000	0.000	0.000	0.000
303	A	1020	GLN	0	0.027	0.022	20.921	-0.530	-0.530	0.000	0.000	0.000	0.000
304	A	1021	HIS	0	-0.001	-0.007	20.326	-0.494	-0.494	0.000	0.000	0.000	0.000
305	A	1022	VAL	0	-0.018	-0.004	17.031	-0.510	-0.510	0.000	0.000	0.000	0.000
306	A	1023	LEU	0	0.030	0.011	16.221	-0.899	-0.899	0.000	0.000	0.000	0.000
307	A	1024	LYS	1	0.901	0.939	16.045	11.564	11.564	0.000	0.000	0.000	0.000
308	A	1025	LYS	1	0.908	0.968	13.821	15.647	15.647	0.000	0.000	0.000	0.000
309	A	1026	LEU	0	0.057	0.022	11.582	-1.023	-1.023	0.000	0.000	0.000	0.000
310	A	1027	LEU	0	-0.029	0.013	11.065	-1.603	-1.603	0.000	0.000	0.000	0.000
311	A	1028	ALA	0	0.016	0.010	11.101	-0.879	-0.879	0.000	0.000	0.000	0.000
312	A	1029	ILE	0	0.000	0.007	6.976	-0.720	-0.720	0.000	0.000	0.000	0.000
313	A	1030	THR	0	-0.026	-0.029	6.555	-2.777	-2.777	0.000	0.000	0.000	0.000
314	A	1031	GLU	-1	-0.871	-0.940	7.307	-22.487	-22.487	0.000	0.000	0.000	0.000
315	A	1032	LEU	0	-0.013	0.008	5.228	-0.990	-0.990	0.000	0.000	0.000	0.000
318	A	1035	GLN	0	-0.081	-0.047	6.243	-0.417	-0.417	0.000	0.000	0.000	0.000
322	A	1039	GLN	0	0.001	0.011	6.877	1.803	1.803	0.000	0.000	0.000	0.000
323	A	1040	TYR	0	-0.067	-0.031	8.634	-0.051	-0.051	0.000	0.000	0.000	0.000
324	A	1041	THR	-1	-0.931	-0.957	8.273	-22.274	-22.274	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:718:MET)