FMO DATABASE

FMODB ID: 97GY2

Calculation Name: 2XHS-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2XHS

Chain ID: A

ChEMBL ID:

UniProt ID: P33244

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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3304270.549016
FMO2-HF: Nuclear repulsion	3204011.944793
FMO2-HF: Total energy	-100258.604223
FMO2-MP2: Total energy	-100544.694782

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:783:GLY)

Summations of interaction energy for fragment #1(A:783:GLY)

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.
-122.088	-116.279	3.754	-4.72	-4.84	-0.05

Interaction energy analysis for fragmet #1(A:783:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.849 / q_NPA : 0.919

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	785	HIS	0	0.075	0.032	3.261	-3.838	-1.211	0.075	-1.441	-1.261	-0.011
4	A	786	MET	0	-0.084	-0.039	1.775	4.198	4.742	3.517	-1.964	-2.097	-0.026
5	A	787	LEU	0	0.018	0.015	3.629	2.109	2.139	-0.001	-0.022	-0.007	0.000
6	A	788	GLU	-1	-0.922	-0.953	2.911	-72.260	-69.843	0.165	-1.278	-1.303	-0.013
7	A	789	ASP	-1	-0.794	-0.899	4.533	-26.881	-26.802	-0.001	-0.004	-0.073	0.000
147	A	929	ASP	-1	-0.769	-0.813	5.266	-45.438	-45.326	-0.001	-0.011	-0.099	0.000
8	A	790	PRO	0	-0.007	-0.020	6.777	4.390	4.390	0.000	0.000	0.000	0.000
9	A	791	LEU	0	-0.042	-0.026	9.660	2.474	2.474	0.000	0.000	0.000	0.000
10	A	792	ARG	1	0.830	0.912	11.598	25.627	25.627	0.000	0.000	0.000	0.000
11	A	793	VAL	0	-0.008	0.022	9.458	0.663	0.663	0.000	0.000	0.000	0.000
12	A	794	SER	0	0.053	0.028	12.676	0.677	0.677	0.000	0.000	0.000	0.000
13	A	795	PRO	0	-0.038	-0.033	15.346	-0.937	-0.937	0.000	0.000	0.000	0.000
14	A	796	MET	0	0.079	0.053	16.553	-0.763	-0.763	0.000	0.000	0.000	0.000
15	A	797	ILE	0	0.039	0.026	11.827	-0.261	-0.261	0.000	0.000	0.000	0.000
16	A	798	ARG	1	0.887	0.937	12.340	19.184	19.184	0.000	0.000	0.000	0.000
17	A	799	GLU	-1	-0.933	-0.971	13.493	-16.354	-16.354	0.000	0.000	0.000	0.000
18	A	800	PHE	0	0.005	-0.011	14.779	0.454	0.454	0.000	0.000	0.000	0.000
19	A	801	VAL	0	-0.003	-0.006	9.087	-0.185	-0.185	0.000	0.000	0.000	0.000
20	A	802	GLN	0	-0.044	-0.027	12.376	0.447	0.447	0.000	0.000	0.000	0.000
21	A	803	SER	0	-0.067	-0.018	14.794	1.283	1.283	0.000	0.000	0.000	0.000
22	A	804	ILE	0	-0.046	-0.022	12.850	0.851	0.851	0.000	0.000	0.000	0.000
23	A	805	ASP	-1	-0.798	-0.896	13.769	-20.865	-20.865	0.000	0.000	0.000	0.000
24	A	806	ASP	-1	-0.775	-0.884	10.553	-27.108	-27.108	0.000	0.000	0.000	0.000
25	A	807	ARG	1	0.913	0.957	13.064	22.671	22.671	0.000	0.000	0.000	0.000
26	A	808	GLU	-1	-0.888	-0.918	15.665	-13.856	-13.856	0.000	0.000	0.000	0.000
27	A	809	TRP	0	0.018	0.006	16.623	0.316	0.316	0.000	0.000	0.000	0.000
28	A	810	GLN	0	0.026	0.004	15.419	0.375	0.375	0.000	0.000	0.000	0.000
29	A	811	THR	0	-0.046	-0.048	18.244	0.892	0.892	0.000	0.000	0.000	0.000
30	A	812	GLN	0	-0.062	-0.040	20.865	0.939	0.939	0.000	0.000	0.000	0.000
31	A	813	LEU	0	0.023	0.034	20.056	0.762	0.762	0.000	0.000	0.000	0.000
32	A	814	PHE	0	0.029	-0.005	19.158	0.661	0.661	0.000	0.000	0.000	0.000
33	A	815	ALA	0	-0.008	0.009	23.691	0.616	0.616	0.000	0.000	0.000	0.000
34	A	816	LEU	0	-0.048	-0.010	26.112	0.690	0.690	0.000	0.000	0.000	0.000
35	A	817	LEU	0	0.011	-0.004	24.353	0.510	0.510	0.000	0.000	0.000	0.000
36	A	818	GLN	0	0.068	0.064	27.625	0.304	0.304	0.000	0.000	0.000	0.000
37	A	819	LYS	1	0.921	0.953	29.475	10.014	10.014	0.000	0.000	0.000	0.000
38	A	820	GLN	0	-0.041	-0.022	31.303	0.559	0.559	0.000	0.000	0.000	0.000
39	A	821	THR	0	-0.019	-0.017	31.000	0.225	0.225	0.000	0.000	0.000	0.000
40	A	822	TYR	0	0.032	0.019	33.081	0.259	0.259	0.000	0.000	0.000	0.000
41	A	823	ASN	0	-0.053	-0.050	34.786	0.027	0.027	0.000	0.000	0.000	0.000
42	A	824	GLN	0	-0.039	0.007	37.125	0.365	0.365	0.000	0.000	0.000	0.000
43	A	825	VAL	0	-0.027	-0.013	38.338	-0.097	-0.097	0.000	0.000	0.000	0.000
44	A	826	GLU	-1	-0.913	-0.959	38.082	-8.210	-8.210	0.000	0.000	0.000	0.000
45	A	827	VAL	0	-0.043	-0.020	34.818	0.108	0.108	0.000	0.000	0.000	0.000
46	A	828	ASP	-1	-0.771	-0.888	36.542	-8.804	-8.804	0.000	0.000	0.000	0.000
47	A	829	LEU	0	0.029	0.002	31.712	-0.245	-0.245	0.000	0.000	0.000	0.000
48	A	830	PHE	0	0.001	-0.002	32.017	-0.397	-0.397	0.000	0.000	0.000	0.000
49	A	831	GLU	-1	-0.864	-0.949	33.212	-8.660	-8.660	0.000	0.000	0.000	0.000
50	A	832	LEU	0	-0.067	-0.027	29.352	-0.183	-0.183	0.000	0.000	0.000	0.000
51	A	833	MET	0	0.002	0.004	27.848	-0.395	-0.395	0.000	0.000	0.000	0.000
52	A	834	CYS	0	-0.049	-0.026	28.985	-0.255	-0.255	0.000	0.000	0.000	0.000
53	A	835	LYS	1	0.917	0.954	30.949	9.165	9.165	0.000	0.000	0.000	0.000
54	A	836	VAL	0	0.013	0.015	24.349	-0.163	-0.163	0.000	0.000	0.000	0.000
55	A	837	LEU	0	-0.024	-0.010	25.833	-0.400	-0.400	0.000	0.000	0.000	0.000
56	A	838	ASP	-1	-0.800	-0.910	27.577	-10.084	-10.084	0.000	0.000	0.000	0.000
57	A	839	GLN	0	-0.013	-0.016	25.649	-0.184	-0.184	0.000	0.000	0.000	0.000
58	A	840	ASN	0	0.017	0.005	22.573	-0.574	-0.574	0.000	0.000	0.000	0.000
59	A	841	LEU	0	0.025	0.035	24.592	-0.354	-0.354	0.000	0.000	0.000	0.000
60	A	842	PHE	0	-0.007	-0.003	27.162	0.029	0.029	0.000	0.000	0.000	0.000
61	A	843	SER	0	-0.048	-0.025	22.347	-0.282	-0.282	0.000	0.000	0.000	0.000
62	A	844	GLN	0	-0.021	-0.017	22.735	0.078	0.078	0.000	0.000	0.000	0.000
63	A	845	VAL	0	0.024	0.005	23.807	-0.067	-0.067	0.000	0.000	0.000	0.000
64	A	846	ASP	-1	-0.896	-0.954	24.748	-12.349	-12.349	0.000	0.000	0.000	0.000
65	A	847	TRP	0	0.038	0.013	17.706	0.310	0.310	0.000	0.000	0.000	0.000
66	A	848	ALA	0	0.004	0.001	22.456	-0.114	-0.114	0.000	0.000	0.000	0.000
67	A	849	ARG	1	0.902	0.956	24.612	11.110	11.110	0.000	0.000	0.000	0.000
68	A	850	ASN	0	-0.054	-0.029	23.600	0.594	0.594	0.000	0.000	0.000	0.000
69	A	851	THR	0	-0.028	-0.006	22.384	-0.356	-0.356	0.000	0.000	0.000	0.000
70	A	852	VAL	0	-0.008	-0.004	22.438	0.573	0.573	0.000	0.000	0.000	0.000
71	A	853	PHE	0	0.063	0.017	21.723	0.533	0.533	0.000	0.000	0.000	0.000
72	A	854	PHE	0	0.053	0.011	26.622	0.435	0.435	0.000	0.000	0.000	0.000
73	A	855	LYS	1	0.875	0.958	25.489	12.747	12.747	0.000	0.000	0.000	0.000
74	A	856	ASP	-1	-0.897	-0.927	29.911	-10.320	-10.320	0.000	0.000	0.000	0.000
75	A	857	LEU	0	-0.082	-0.041	30.150	0.323	0.323	0.000	0.000	0.000	0.000
76	A	858	LYS	1	0.960	0.973	33.408	7.949	7.949	0.000	0.000	0.000	0.000
77	A	859	VAL	0	0.072	0.030	34.626	-0.129	-0.129	0.000	0.000	0.000	0.000
78	A	860	ASP	-1	-0.848	-0.921	35.139	-8.311	-8.311	0.000	0.000	0.000	0.000
79	A	861	ASP	-1	-0.824	-0.906	34.109	-8.867	-8.867	0.000	0.000	0.000	0.000
80	A	862	GLN	0	-0.023	-0.012	30.885	-0.155	-0.155	0.000	0.000	0.000	0.000
81	A	863	MET	0	0.004	-0.003	31.103	-0.234	-0.234	0.000	0.000	0.000	0.000
82	A	864	LYS	1	0.844	0.918	33.058	8.505	8.505	0.000	0.000	0.000	0.000
83	A	865	LEU	0	-0.060	-0.020	28.556	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	866	LEU	0	0.020	0.013	26.712	-0.292	-0.292	0.000	0.000	0.000	0.000
85	A	867	GLN	0	0.030	-0.004	29.378	-0.098	-0.098	0.000	0.000	0.000	0.000
86	A	868	HIS	0	-0.069	-0.023	29.471	0.269	0.269	0.000	0.000	0.000	0.000
87	A	869	SER	0	-0.030	-0.023	26.142	-0.199	-0.199	0.000	0.000	0.000	0.000
88	A	870	TRP	0	0.082	0.035	25.728	-0.749	-0.749	0.000	0.000	0.000	0.000
89	A	871	SER	0	-0.028	-0.026	25.318	-0.666	-0.666	0.000	0.000	0.000	0.000
90	A	872	ASP	-1	-0.786	-0.891	23.763	-12.774	-12.774	0.000	0.000	0.000	0.000
91	A	873	MET	0	-0.018	-0.006	20.868	-0.835	-0.835	0.000	0.000	0.000	0.000
92	A	874	LEU	0	-0.018	0.011	20.486	-0.821	-0.821	0.000	0.000	0.000	0.000
93	A	875	VAL	0	0.009	0.011	20.708	-0.655	-0.655	0.000	0.000	0.000	0.000
94	A	876	LEU	0	0.009	0.005	15.616	-0.813	-0.813	0.000	0.000	0.000	0.000
95	A	877	ASP	-1	-0.796	-0.862	16.323	-19.345	-19.345	0.000	0.000	0.000	0.000
96	A	878	HIS	0	-0.023	-0.003	16.076	-1.190	-1.190	0.000	0.000	0.000	0.000
97	A	879	LEU	0	-0.002	0.000	15.444	-0.892	-0.892	0.000	0.000	0.000	0.000
98	A	880	HIS	0	-0.001	0.005	9.879	-2.926	-2.926	0.000	0.000	0.000	0.000
99	A	881	HIS	1	0.837	0.916	11.445	19.866	19.866	0.000	0.000	0.000	0.000
100	A	882	ARG	1	0.778	0.851	12.576	15.872	15.872	0.000	0.000	0.000	0.000
101	A	883	ILE	0	-0.035	-0.003	9.122	-0.726	-0.726	0.000	0.000	0.000	0.000
102	A	884	HIS	1	0.699	0.813	7.347	32.787	32.787	0.000	0.000	0.000	0.000
103	A	885	ASN	0	-0.042	-0.031	7.533	-1.561	-1.561	0.000	0.000	0.000	0.000
104	A	886	GLY	0	0.021	0.028	10.209	1.333	1.333	0.000	0.000	0.000	0.000
105	A	887	LEU	0	-0.030	-0.006	12.365	1.605	1.605	0.000	0.000	0.000	0.000
106	A	888	PRO	0	0.016	0.008	15.479	0.137	0.137	0.000	0.000	0.000	0.000
107	A	889	ASP	-1	-0.790	-0.880	18.351	-15.242	-15.242	0.000	0.000	0.000	0.000
108	A	890	GLU	-1	-0.967	-0.983	21.372	-11.283	-11.283	0.000	0.000	0.000	0.000
109	A	891	THR	0	-0.009	-0.011	22.826	-0.653	-0.653	0.000	0.000	0.000	0.000
110	A	892	GLN	0	-0.005	0.001	24.896	0.550	0.550	0.000	0.000	0.000	0.000
111	A	893	LEU	0	0.008	0.003	27.224	-0.376	-0.376	0.000	0.000	0.000	0.000
112	A	894	ASN	0	-0.063	-0.035	28.304	0.138	0.138	0.000	0.000	0.000	0.000
113	A	895	ASN	0	0.008	0.007	31.577	0.190	0.190	0.000	0.000	0.000	0.000
114	A	896	GLY	0	-0.018	0.010	33.191	0.282	0.282	0.000	0.000	0.000	0.000
115	A	897	GLN	0	0.006	-0.005	33.347	-0.137	-0.137	0.000	0.000	0.000	0.000
116	A	898	VAL	0	0.012	0.005	27.856	-0.235	-0.235	0.000	0.000	0.000	0.000
117	A	899	PHE	0	-0.013	-0.005	25.179	0.261	0.261	0.000	0.000	0.000	0.000
118	A	900	ASN	0	0.043	-0.003	25.961	-0.687	-0.687	0.000	0.000	0.000	0.000
119	A	901	LEU	0	0.035	0.011	20.474	0.161	0.161	0.000	0.000	0.000	0.000
120	A	902	MET	0	-0.002	0.003	21.031	-0.506	-0.506	0.000	0.000	0.000	0.000
121	A	903	SER	0	-0.025	-0.013	22.951	0.028	0.028	0.000	0.000	0.000	0.000
122	A	904	LEU	0	-0.015	0.000	22.437	0.365	0.365	0.000	0.000	0.000	0.000
123	A	905	GLY	0	0.039	0.011	21.539	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	906	LEU	0	-0.046	-0.011	22.391	0.085	0.085	0.000	0.000	0.000	0.000
125	A	907	LEU	0	0.008	0.017	25.657	0.619	0.619	0.000	0.000	0.000	0.000
126	A	908	GLY	0	0.035	-0.012	27.910	0.502	0.502	0.000	0.000	0.000	0.000
127	A	909	VAL	0	-0.073	-0.015	29.338	0.458	0.458	0.000	0.000	0.000	0.000
128	A	910	PRO	0	0.049	0.016	29.010	-0.348	-0.348	0.000	0.000	0.000	0.000
129	A	911	GLN	0	0.021	-0.003	28.785	-0.420	-0.420	0.000	0.000	0.000	0.000
130	A	912	LEU	0	-0.029	-0.009	26.785	0.114	0.114	0.000	0.000	0.000	0.000
131	A	913	GLY	0	0.014	0.003	24.838	-0.466	-0.466	0.000	0.000	0.000	0.000
132	A	914	ASP	-1	-0.895	-0.948	23.672	-12.441	-12.441	0.000	0.000	0.000	0.000
133	A	915	TYR	0	-0.067	-0.044	23.715	-0.352	-0.352	0.000	0.000	0.000	0.000
134	A	916	PHE	0	0.065	0.010	17.971	-0.590	-0.590	0.000	0.000	0.000	0.000
135	A	917	ASN	0	0.018	0.006	19.461	-1.648	-1.648	0.000	0.000	0.000	0.000
136	A	918	GLU	-1	-0.884	-0.928	19.041	-13.803	-13.803	0.000	0.000	0.000	0.000
137	A	919	LEU	0	-0.025	-0.013	19.208	-0.720	-0.720	0.000	0.000	0.000	0.000
138	A	920	GLN	0	0.028	0.016	14.190	-0.204	-0.204	0.000	0.000	0.000	0.000
139	A	921	ASN	0	-0.029	-0.023	14.460	-2.367	-2.367	0.000	0.000	0.000	0.000
140	A	922	LYS	1	0.847	0.906	14.960	13.020	13.020	0.000	0.000	0.000	0.000
141	A	923	LEU	0	0.009	0.001	12.864	-0.803	-0.803	0.000	0.000	0.000	0.000
142	A	924	GLN	0	-0.013	-0.006	10.457	-2.764	-2.764	0.000	0.000	0.000	0.000
143	A	925	ASP	-1	-0.915	-0.950	10.439	-21.751	-21.751	0.000	0.000	0.000	0.000
144	A	926	LEU	0	-0.090	-0.037	12.328	-0.524	-0.524	0.000	0.000	0.000	0.000
145	A	927	LYS	1	0.912	0.949	7.363	28.557	28.557	0.000	0.000	0.000	0.000
146	A	928	PHE	0	0.067	0.044	8.188	-2.618	-2.618	0.000	0.000	0.000	0.000
148	A	930	MET	0	0.028	0.008	6.457	5.911	5.911	0.000	0.000	0.000	0.000
149	A	931	GLY	0	0.043	0.012	8.126	3.931	3.931	0.000	0.000	0.000	0.000
150	A	932	ASP	-1	-0.772	-0.885	9.564	-27.024	-27.024	0.000	0.000	0.000	0.000
151	A	933	TYR	0	-0.066	-0.058	10.975	2.528	2.528	0.000	0.000	0.000	0.000
152	A	934	VAL	0	0.013	0.008	12.252	2.308	2.308	0.000	0.000	0.000	0.000
153	A	935	CYS	0	-0.052	-0.018	13.599	2.040	2.040	0.000	0.000	0.000	0.000
154	A	936	MET	0	0.017	-0.003	14.080	1.744	1.744	0.000	0.000	0.000	0.000
155	A	937	LYS	1	0.848	0.923	16.853	18.584	18.584	0.000	0.000	0.000	0.000
156	A	938	PHE	0	0.023	-0.001	17.815	1.226	1.226	0.000	0.000	0.000	0.000
157	A	939	LEU	0	-0.078	-0.035	19.095	0.979	0.979	0.000	0.000	0.000	0.000
158	A	940	ILE	0	-0.048	-0.014	20.370	0.742	0.742	0.000	0.000	0.000	0.000
159	A	941	LEU	0	0.005	0.011	22.821	0.671	0.671	0.000	0.000	0.000	0.000
160	A	942	LEU	0	-0.028	-0.011	23.733	0.744	0.744	0.000	0.000	0.000	0.000
161	A	943	ASN	0	0.085	0.053	26.344	0.192	0.192	0.000	0.000	0.000	0.000
162	A	944	PRO	0	0.038	0.021	28.538	0.361	0.361	0.000	0.000	0.000	0.000
163	A	945	SER	0	-0.113	-0.078	31.142	0.461	0.461	0.000	0.000	0.000	0.000
164	A	946	VAL	0	0.049	0.033	31.149	0.163	0.163	0.000	0.000	0.000	0.000
165	A	947	ARG	1	0.958	0.966	34.057	8.043	8.043	0.000	0.000	0.000	0.000
166	A	948	GLY	0	0.007	-0.006	37.749	0.024	0.024	0.000	0.000	0.000	0.000
167	A	949	ILE	0	-0.008	0.008	32.981	0.092	0.092	0.000	0.000	0.000	0.000
168	A	950	VAL	0	-0.013	-0.004	37.179	0.156	0.156	0.000	0.000	0.000	0.000
169	A	951	ASN	0	-0.023	0.003	34.812	0.108	0.108	0.000	0.000	0.000	0.000
170	A	952	ARG	1	0.923	0.935	34.250	8.533	8.533	0.000	0.000	0.000	0.000
171	A	953	LYS	1	0.930	0.985	33.291	8.152	8.152	0.000	0.000	0.000	0.000
172	A	954	THR	0	0.102	0.038	30.297	-0.234	-0.234	0.000	0.000	0.000	0.000
173	A	955	VAL	0	-0.017	0.008	29.048	-0.402	-0.402	0.000	0.000	0.000	0.000
174	A	956	SER	0	-0.005	-0.012	28.262	-0.424	-0.424	0.000	0.000	0.000	0.000
175	A	957	GLU	-1	-0.916	-0.955	28.085	-10.314	-10.314	0.000	0.000	0.000	0.000
176	A	958	GLY	0	0.034	0.017	25.624	-0.433	-0.433	0.000	0.000	0.000	0.000
177	A	959	HIS	1	0.844	0.912	23.985	11.966	11.966	0.000	0.000	0.000	0.000
178	A	960	ASP	-1	-0.826	-0.908	23.379	-12.329	-12.329	0.000	0.000	0.000	0.000
179	A	961	ASN	0	-0.060	-0.035	23.017	-0.469	-0.469	0.000	0.000	0.000	0.000
180	A	962	VAL	0	0.020	0.015	18.191	-0.715	-0.715	0.000	0.000	0.000	0.000
181	A	963	GLN	0	-0.093	-0.043	18.904	-1.001	-1.001	0.000	0.000	0.000	0.000
182	A	964	ALA	0	-0.002	0.001	19.711	-0.548	-0.548	0.000	0.000	0.000	0.000
183	A	965	ALA	0	0.028	0.012	17.271	-0.453	-0.453	0.000	0.000	0.000	0.000
184	A	966	LEU	0	0.013	0.008	13.545	-1.131	-1.131	0.000	0.000	0.000	0.000
185	A	967	LEU	0	-0.022	-0.003	15.016	-0.944	-0.944	0.000	0.000	0.000	0.000
186	A	968	ASP	-1	-0.841	-0.917	16.408	-18.872	-18.872	0.000	0.000	0.000	0.000
187	A	969	TYR	0	-0.052	-0.059	6.554	-0.636	-0.636	0.000	0.000	0.000	0.000
188	A	970	THR	0	-0.059	-0.054	11.597	-1.229	-1.229	0.000	0.000	0.000	0.000
189	A	971	LEU	0	-0.025	-0.016	13.124	-0.326	-0.326	0.000	0.000	0.000	0.000
190	A	972	THR	0	-0.025	-0.021	13.436	0.346	0.346	0.000	0.000	0.000	0.000
191	A	973	CYS	0	-0.076	-0.034	8.287	-0.588	-0.588	0.000	0.000	0.000	0.000
192	A	974	TYR	0	-0.026	-0.034	5.310	-2.631	-2.631	0.000	0.000	0.000	0.000
193	A	975	PRO	0	0.037	0.020	10.710	1.248	1.248	0.000	0.000	0.000	0.000
194	A	976	SER	0	-0.046	-0.019	11.422	0.852	0.852	0.000	0.000	0.000	0.000
195	A	977	VAL	0	-0.050	-0.017	10.577	0.565	0.565	0.000	0.000	0.000	0.000
196	A	978	ASN	0	0.017	-0.007	13.790	0.698	0.698	0.000	0.000	0.000	0.000
197	A	979	ASP	-1	-0.818	-0.904	17.492	-14.295	-14.295	0.000	0.000	0.000	0.000
198	A	980	LYS	1	0.803	0.921	8.983	31.010	31.010	0.000	0.000	0.000	0.000
199	A	981	PHE	0	0.011	0.010	15.474	0.112	0.112	0.000	0.000	0.000	0.000
200	A	982	ARG	1	0.879	0.919	17.164	13.450	13.450	0.000	0.000	0.000	0.000
201	A	983	GLY	0	0.000	0.005	17.816	0.410	0.410	0.000	0.000	0.000	0.000
202	A	984	LEU	0	0.011	-0.007	12.533	0.106	0.106	0.000	0.000	0.000	0.000
203	A	985	VAL	0	0.015	0.006	16.876	0.446	0.446	0.000	0.000	0.000	0.000
204	A	986	ASN	0	-0.036	-0.025	20.154	0.960	0.960	0.000	0.000	0.000	0.000
205	A	987	ILE	0	0.029	0.014	17.381	0.535	0.535	0.000	0.000	0.000	0.000
206	A	988	LEU	0	0.000	0.009	19.238	0.318	0.318	0.000	0.000	0.000	0.000
207	A	989	PRO	0	-0.018	-0.017	22.246	0.470	0.470	0.000	0.000	0.000	0.000
208	A	990	GLU	-1	-0.802	-0.867	22.781	-13.176	-13.176	0.000	0.000	0.000	0.000
209	A	991	ILE	0	0.016	0.005	18.746	0.274	0.274	0.000	0.000	0.000	0.000
210	A	992	HIS	1	0.853	0.905	23.376	11.836	11.836	0.000	0.000	0.000	0.000
211	A	993	ALA	0	-0.020	-0.006	26.741	0.488	0.488	0.000	0.000	0.000	0.000
212	A	994	MET	0	-0.053	-0.015	24.039	0.228	0.228	0.000	0.000	0.000	0.000
213	A	995	ALA	0	0.018	0.014	26.126	0.309	0.309	0.000	0.000	0.000	0.000
214	A	996	VAL	0	0.010	0.004	27.773	0.361	0.361	0.000	0.000	0.000	0.000
215	A	997	ARG	1	0.928	0.967	30.352	10.265	10.265	0.000	0.000	0.000	0.000
216	A	998	GLY	0	0.027	0.013	29.596	0.256	0.256	0.000	0.000	0.000	0.000
217	A	999	GLU	-1	-0.784	-0.882	30.644	-9.967	-9.967	0.000	0.000	0.000	0.000
218	A	1000	ASP	-1	-0.815	-0.893	32.627	-8.651	-8.651	0.000	0.000	0.000	0.000
219	A	1001	HIS	0	-0.090	-0.015	32.350	0.579	0.579	0.000	0.000	0.000	0.000
220	A	1002	LEU	0	0.041	0.012	30.217	0.260	0.260	0.000	0.000	0.000	0.000
221	A	1003	TYR	0	0.040	0.028	34.650	0.225	0.225	0.000	0.000	0.000	0.000
222	A	1004	THR	0	0.000	-0.011	37.704	0.317	0.317	0.000	0.000	0.000	0.000
223	A	1005	LYS	1	0.913	0.958	36.102	8.855	8.855	0.000	0.000	0.000	0.000
224	A	1006	HIS	1	0.853	0.927	35.008	8.997	8.997	0.000	0.000	0.000	0.000
225	A	1007	CYS	0	-0.041	-0.012	39.978	0.213	0.213	0.000	0.000	0.000	0.000
226	A	1008	ALA	0	-0.057	-0.025	42.019	0.198	0.198	0.000	0.000	0.000	0.000
227	A	1009	GLY	0	0.020	0.010	43.229	0.074	0.074	0.000	0.000	0.000	0.000
228	A	1010	SER	0	-0.096	-0.049	39.154	-0.028	-0.028	0.000	0.000	0.000	0.000
229	A	1011	ALA	0	0.050	0.014	36.600	-0.222	-0.222	0.000	0.000	0.000	0.000
230	A	1012	PRO	0	-0.029	-0.004	37.059	0.140	0.140	0.000	0.000	0.000	0.000
231	A	1013	THR	0	0.048	0.017	38.256	-0.186	-0.186	0.000	0.000	0.000	0.000
232	A	1014	GLN	0	-0.029	-0.024	40.207	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	1015	THR	0	-0.038	-0.001	34.704	-0.086	-0.086	0.000	0.000	0.000	0.000
234	A	1016	LEU	0	0.070	0.041	30.623	0.126	0.126	0.000	0.000	0.000	0.000
235	A	1017	LEU	0	-0.023	-0.030	30.853	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	1018	MET	0	-0.052	-0.018	33.044	0.028	0.028	0.000	0.000	0.000	0.000
237	A	1019	GLU	-1	-0.931	-0.971	35.856	-8.721	-8.721	0.000	0.000	0.000	0.000
238	A	1020	MET	0	-0.016	-0.019	30.665	0.092	0.092	0.000	0.000	0.000	0.000
239	A	1021	LEU	0	-0.082	-0.031	33.260	-0.033	-0.033	0.000	0.000	0.000	0.000
240	A	1022	HIS	0	-0.032	-0.022	35.331	0.094	0.094	0.000	0.000	0.000	0.000
241	A	1023	ALA	0	-0.002	0.001	36.400	0.173	0.173	0.000	0.000	0.000	0.000
242	A	1024	LYS	1	0.798	0.907	33.691	9.636	9.636	0.000	0.000	0.000	0.000
243	A	1025	ARG	0	-0.108	-0.039	36.592	1.087	1.087	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:783:GLY)