FMO DATABASE

FMODB ID: GRG81

Calculation Name: 5Z9A-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5Z9A

Chain ID: A

ChEMBL ID:

UniProt ID: B7UV40

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	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2836265.897283
FMO2-HF: Nuclear repulsion	2744689.381215
FMO2-HF: Total energy	-91576.516068
FMO2-MP2: Total energy	-91842.954773

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-65.751	-62.618	-0.003	-1.291	-1.841	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.923

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	3	GLY	0	0.012	0.042	3.324	6.313	9.174	-0.002	-1.251	-1.609	-0.004
4	A	4	ASN	0	-0.071	-0.051	4.256	-0.322	-0.050	-0.001	-0.040	-0.232	0.000
5	A	5	THR	0	-0.008	-0.020	6.090	4.129	4.129	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.043	-0.035	9.913	-0.766	-0.766	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.045	0.037	12.702	0.619	0.619	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.796	0.882	16.409	15.689	15.689	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.013	0.003	19.210	0.326	0.326	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.019	-0.022	18.984	-0.066	-0.066	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.054	-0.015	15.668	-1.075	-1.075	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.019	-0.001	12.270	0.584	0.584	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.014	0.020	9.683	-2.277	-2.277	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.006	-0.011	6.817	3.067	3.067	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.040	-0.021	5.986	-5.483	-5.483	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.061	0.045	6.304	4.256	4.256	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.938	-0.977	5.920	-43.537	-43.537	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.027	-0.027	7.788	2.224	2.224	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.032	0.024	10.566	0.826	0.826	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.027	0.029	11.024	0.987	0.987	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.009	-0.020	11.954	0.837	0.837	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.012	-0.003	12.907	1.540	1.540	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.036	0.005	9.321	-2.344	-2.344	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.003	-0.013	10.447	2.295	2.295	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.016	-0.021	10.512	-2.852	-2.852	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.003	0.008	12.629	1.658	1.658	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.029	-0.015	14.650	-1.120	-1.120	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.881	-0.940	17.279	-15.717	-15.717	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.052	0.039	19.188	0.715	0.715	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.050	-0.034	22.088	0.447	0.447	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.013	0.004	23.888	0.320	0.320	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.027	0.016	27.730	-0.083	-0.083	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.024	-0.006	29.979	0.201	0.201	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.030	-0.007	26.523	0.339	0.339	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.841	-0.899	29.853	-10.220	-10.220	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.002	0.010	23.329	-0.237	-0.237	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.024	0.012	27.248	0.154	0.154	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.072	0.031	24.019	-0.195	-0.195	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.874	0.910	24.490	9.624	9.624	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.812	-0.886	25.907	-10.861	-10.861	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.027	0.006	19.627	-0.118	-0.118	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.041	-0.015	21.986	-0.853	-0.853	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.935	0.957	23.807	10.732	10.732	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.775	-0.883	21.546	-13.129	-13.129	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.067	-0.025	17.282	-0.582	-0.582	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.823	-0.897	20.905	-13.169	-13.169	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.671	0.774	24.051	12.353	12.353	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.794	0.893	16.130	17.302	17.302	0.000	0.000	0.000	0.000
49	A	49	LYS	0	0.166	0.120	21.901	-2.287	-2.287	0.000	0.000	0.000	0.000
50	A	64	GLU	0	-0.074	-0.053	19.049	-1.647	-1.647	0.000	0.000	0.000	0.000
51	A	65	VAL	0	0.065	0.018	18.560	-0.765	-0.765	0.000	0.000	0.000	0.000
52	A	66	GLU	-1	-0.920	-0.951	19.715	-13.313	-13.313	0.000	0.000	0.000	0.000
53	A	67	ILE	0	-0.022	-0.021	19.828	-0.766	-0.766	0.000	0.000	0.000	0.000
54	A	68	LEU	0	-0.014	-0.006	18.025	0.504	0.504	0.000	0.000	0.000	0.000
55	A	69	SER	0	-0.011	-0.023	21.235	0.193	0.193	0.000	0.000	0.000	0.000
56	A	70	GLY	0	0.018	0.013	22.999	-0.240	-0.240	0.000	0.000	0.000	0.000
57	A	71	VAL	0	-0.031	-0.015	24.492	0.227	0.227	0.000	0.000	0.000	0.000
58	A	72	PHE	0	-0.016	-0.009	27.325	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	73	GLU	-1	-0.930	-0.963	30.925	-8.496	-8.496	0.000	0.000	0.000	0.000
60	A	74	GLY	0	-0.004	0.007	30.603	0.178	0.178	0.000	0.000	0.000	0.000
61	A	75	LYS	1	0.933	0.955	30.671	8.914	8.914	0.000	0.000	0.000	0.000
62	A	76	THR	0	-0.002	-0.008	25.870	0.055	0.055	0.000	0.000	0.000	0.000
63	A	77	THR	0	-0.002	-0.002	27.292	0.361	0.361	0.000	0.000	0.000	0.000
64	A	78	GLY	0	0.027	0.006	27.244	-0.122	-0.122	0.000	0.000	0.000	0.000
65	A	79	THR	0	-0.039	-0.016	24.629	-0.146	-0.146	0.000	0.000	0.000	0.000
66	A	80	PRO	0	0.078	0.035	19.162	0.080	0.080	0.000	0.000	0.000	0.000
67	A	81	ILE	0	-0.002	0.014	20.086	0.311	0.311	0.000	0.000	0.000	0.000
68	A	82	GLY	0	0.010	0.018	17.219	-1.085	-1.085	0.000	0.000	0.000	0.000
69	A	83	LEU	0	-0.046	-0.027	15.808	1.052	1.052	0.000	0.000	0.000	0.000
70	A	84	LEU	0	-0.002	-0.010	15.094	-1.549	-1.549	0.000	0.000	0.000	0.000
71	A	85	ILE	0	-0.031	-0.022	14.739	0.985	0.985	0.000	0.000	0.000	0.000
72	A	86	ARG	1	0.973	0.966	15.375	15.109	15.109	0.000	0.000	0.000	0.000
73	A	87	ASN	0	-0.117	-0.060	12.942	0.125	0.125	0.000	0.000	0.000	0.000
74	A	88	THR	-1	-0.938	-0.946	16.693	-14.939	-14.939	0.000	0.000	0.000	0.000
75	A	131	THR	0	0.042	0.001	10.955	0.990	0.990	0.000	0.000	0.000	0.000
76	A	132	ALA	0	0.032	0.020	12.417	0.286	0.286	0.000	0.000	0.000	0.000
77	A	133	MET	0	0.050	0.035	11.087	1.618	1.618	0.000	0.000	0.000	0.000
78	A	134	ARG	1	0.861	0.925	8.614	29.056	29.056	0.000	0.000	0.000	0.000
79	A	135	VAL	0	0.027	0.011	13.573	1.096	1.096	0.000	0.000	0.000	0.000
80	A	136	ALA	0	-0.011	0.005	16.149	1.030	1.030	0.000	0.000	0.000	0.000
81	A	137	ALA	0	0.053	0.017	15.684	0.906	0.906	0.000	0.000	0.000	0.000
82	A	138	GLY	0	0.009	0.000	17.502	0.776	0.776	0.000	0.000	0.000	0.000
83	A	139	ALA	0	-0.003	0.009	19.287	0.821	0.821	0.000	0.000	0.000	0.000
84	A	140	ILE	0	-0.017	-0.004	19.561	0.766	0.766	0.000	0.000	0.000	0.000
85	A	141	ALA	0	0.007	0.007	20.970	0.642	0.642	0.000	0.000	0.000	0.000
86	A	142	LYS	1	0.845	0.900	22.868	13.636	13.636	0.000	0.000	0.000	0.000
87	A	143	LYS	1	0.760	0.865	25.139	11.304	11.304	0.000	0.000	0.000	0.000
88	A	144	TYR	0	0.052	0.014	26.298	0.523	0.523	0.000	0.000	0.000	0.000
89	A	145	LEU	0	-0.010	-0.009	24.835	0.428	0.428	0.000	0.000	0.000	0.000
90	A	146	ALA	0	0.026	0.020	28.539	0.402	0.402	0.000	0.000	0.000	0.000
91	A	147	GLY	0	-0.040	-0.013	30.980	0.382	0.382	0.000	0.000	0.000	0.000
92	A	148	LEU	0	-0.063	-0.036	29.958	0.268	0.268	0.000	0.000	0.000	0.000
93	A	149	GLY	0	-0.014	0.005	33.389	0.184	0.184	0.000	0.000	0.000	0.000
94	A	150	ILE	0	-0.057	-0.020	28.834	0.038	0.038	0.000	0.000	0.000	0.000
95	A	151	GLN	0	-0.021	-0.014	29.864	-0.126	-0.126	0.000	0.000	0.000	0.000
96	A	152	VAL	0	-0.007	-0.013	23.787	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	153	ARG	1	0.865	0.928	26.824	9.604	9.604	0.000	0.000	0.000	0.000
98	A	154	GLY	0	0.008	-0.009	25.078	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	155	TYR	0	-0.003	-0.009	26.121	0.216	0.216	0.000	0.000	0.000	0.000
100	A	156	MET	0	-0.005	0.000	25.593	-0.249	-0.249	0.000	0.000	0.000	0.000
101	A	157	SER	0	-0.018	-0.012	28.207	0.289	0.289	0.000	0.000	0.000	0.000
102	A	158	GLN	0	-0.022	-0.010	29.038	0.248	0.248	0.000	0.000	0.000	0.000
103	A	159	LEU	0	0.028	0.019	27.523	-0.578	-0.578	0.000	0.000	0.000	0.000
104	A	160	GLY	0	0.037	0.019	28.445	0.325	0.325	0.000	0.000	0.000	0.000
105	A	161	PRO	0	-0.040	-0.015	30.039	0.036	0.036	0.000	0.000	0.000	0.000
106	A	162	ILE	0	0.004	0.013	33.032	0.270	0.270	0.000	0.000	0.000	0.000
107	A	163	GLU	-1	-0.932	-0.966	32.933	-9.193	-9.193	0.000	0.000	0.000	0.000
108	A	164	ILE	0	-0.042	-0.027	31.042	0.269	0.269	0.000	0.000	0.000	0.000
109	A	165	PRO	0	-0.017	0.000	34.170	-0.161	-0.161	0.000	0.000	0.000	0.000
110	A	166	PHE	0	0.021	-0.005	33.414	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	167	ARG	1	0.842	0.935	36.624	8.153	8.153	0.000	0.000	0.000	0.000
112	A	168	SER	0	0.012	-0.004	37.394	0.163	0.163	0.000	0.000	0.000	0.000
113	A	169	TRP	0	0.059	0.021	29.947	-0.232	-0.232	0.000	0.000	0.000	0.000
114	A	170	ASP	-1	-0.906	-0.946	34.025	-8.677	-8.677	0.000	0.000	0.000	0.000
115	A	171	SER	0	-0.061	-0.044	36.145	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	172	VAL	0	-0.028	-0.004	29.619	-0.082	-0.082	0.000	0.000	0.000	0.000
117	A	173	GLU	-1	-0.808	-0.888	28.831	-11.390	-11.390	0.000	0.000	0.000	0.000
118	A	174	GLN	0	-0.020	0.011	31.547	-0.109	-0.109	0.000	0.000	0.000	0.000
119	A	175	ASN	0	-0.025	-0.012	31.917	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	176	ALA	0	0.004	-0.004	28.544	-0.263	-0.263	0.000	0.000	0.000	0.000
121	A	177	PHE	0	0.010	0.008	27.393	-0.510	-0.510	0.000	0.000	0.000	0.000
122	A	178	PHE	0	-0.005	0.002	25.134	-0.363	-0.363	0.000	0.000	0.000	0.000
123	A	179	SER	0	0.033	-0.005	28.939	-0.078	-0.078	0.000	0.000	0.000	0.000
124	A	180	PRO	0	-0.007	0.008	31.586	0.133	0.133	0.000	0.000	0.000	0.000
125	A	181	ASP	-1	-0.804	-0.922	34.167	-7.809	-7.809	0.000	0.000	0.000	0.000
126	A	182	PRO	0	0.010	0.009	36.455	-0.208	-0.208	0.000	0.000	0.000	0.000
127	A	183	ASP	-1	-0.885	-0.946	38.334	-7.486	-7.486	0.000	0.000	0.000	0.000
128	A	184	LYS	1	0.792	0.883	36.099	8.443	8.443	0.000	0.000	0.000	0.000
129	A	185	VAL	0	-0.014	0.006	34.483	-0.163	-0.163	0.000	0.000	0.000	0.000
130	A	186	PRO	0	0.046	0.012	35.736	-0.174	-0.174	0.000	0.000	0.000	0.000
131	A	187	GLU	-1	-0.850	-0.903	37.237	-8.323	-8.323	0.000	0.000	0.000	0.000
132	A	188	LEU	0	-0.040	-0.026	31.664	-0.178	-0.178	0.000	0.000	0.000	0.000
133	A	189	GLU	-1	-0.918	-0.962	32.888	-9.079	-9.079	0.000	0.000	0.000	0.000
134	A	190	ALA	0	0.017	0.009	34.545	-0.107	-0.107	0.000	0.000	0.000	0.000
135	A	191	TYR	0	-0.009	-0.008	30.248	0.075	0.075	0.000	0.000	0.000	0.000
136	A	192	MET	0	-0.019	-0.006	27.572	-0.238	-0.238	0.000	0.000	0.000	0.000
137	A	193	ASP	-1	-0.879	-0.949	31.309	-9.502	-9.502	0.000	0.000	0.000	0.000
138	A	194	GLN	0	-0.046	-0.013	33.888	0.248	0.248	0.000	0.000	0.000	0.000
139	A	195	LEU	0	0.021	0.013	27.980	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	196	ARG	1	0.852	0.930	26.371	10.937	10.937	0.000	0.000	0.000	0.000
141	A	197	ARG	1	0.738	0.841	30.925	8.624	8.624	0.000	0.000	0.000	0.000
142	A	198	ASP	-1	-0.797	-0.869	32.606	-9.031	-9.031	0.000	0.000	0.000	0.000
143	A	199	GLN	0	-0.114	-0.060	28.044	-0.301	-0.301	0.000	0.000	0.000	0.000
144	A	200	ASP	-1	-0.912	-0.940	26.813	-11.306	-11.306	0.000	0.000	0.000	0.000
145	A	201	SER	0	-0.017	-0.025	22.437	0.016	0.016	0.000	0.000	0.000	0.000
146	A	202	VAL	0	0.021	0.001	25.648	0.067	0.067	0.000	0.000	0.000	0.000
147	A	203	GLY	0	0.001	0.004	23.653	-0.386	-0.386	0.000	0.000	0.000	0.000
148	A	204	ALA	0	0.010	-0.001	23.987	0.538	0.538	0.000	0.000	0.000	0.000
149	A	205	LYS	1	0.876	0.941	24.452	10.434	10.434	0.000	0.000	0.000	0.000
150	A	206	ILE	0	-0.001	0.006	22.544	0.249	0.249	0.000	0.000	0.000	0.000
151	A	207	THR	0	-0.017	-0.007	25.194	-0.091	-0.091	0.000	0.000	0.000	0.000
152	A	208	VAL	0	-0.005	-0.006	22.556	-0.059	-0.059	0.000	0.000	0.000	0.000
153	A	209	VAL	0	-0.013	-0.005	25.744	0.105	0.105	0.000	0.000	0.000	0.000
154	A	210	ALA	0	0.016	0.005	27.009	-0.191	-0.191	0.000	0.000	0.000	0.000
155	A	211	GLU	-1	-0.875	-0.931	28.930	-9.044	-9.044	0.000	0.000	0.000	0.000
156	A	212	GLY	0	0.055	0.017	32.062	-0.159	-0.159	0.000	0.000	0.000	0.000
157	A	213	VAL	0	-0.028	-0.006	28.692	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	214	PRO	0	0.044	0.028	31.196	0.245	0.245	0.000	0.000	0.000	0.000
159	A	215	PRO	0	-0.012	-0.011	32.759	-0.286	-0.286	0.000	0.000	0.000	0.000
160	A	216	GLY	0	-0.011	-0.006	33.510	0.016	0.016	0.000	0.000	0.000	0.000
161	A	217	LEU	0	-0.023	-0.002	27.898	-0.146	-0.146	0.000	0.000	0.000	0.000
162	A	218	GLY	0	0.036	0.012	26.333	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	219	GLU	-1	-0.800	-0.884	25.342	-11.947	-11.947	0.000	0.000	0.000	0.000
164	A	220	PRO	0	-0.062	-0.025	25.752	-0.383	-0.383	0.000	0.000	0.000	0.000
165	A	221	ILE	0	-0.027	-0.015	26.130	0.113	0.113	0.000	0.000	0.000	0.000
166	A	222	PHE	0	-0.005	-0.029	21.542	0.071	0.071	0.000	0.000	0.000	0.000
167	A	223	ASP	-1	-0.774	-0.850	20.616	-15.625	-15.625	0.000	0.000	0.000	0.000
168	A	224	ARG	1	0.896	0.963	22.584	11.475	11.475	0.000	0.000	0.000	0.000
169	A	225	LEU	0	0.036	0.011	23.273	-0.621	-0.621	0.000	0.000	0.000	0.000
170	A	226	ASP	-1	-0.864	-0.952	23.436	-12.658	-12.658	0.000	0.000	0.000	0.000
171	A	227	ALA	0	0.003	0.017	21.196	-0.535	-0.535	0.000	0.000	0.000	0.000
172	A	228	GLU	-1	-0.786	-0.893	17.901	-18.133	-18.133	0.000	0.000	0.000	0.000
173	A	229	LEU	0	-0.021	-0.001	18.380	-0.912	-0.912	0.000	0.000	0.000	0.000
174	A	230	ALA	0	0.005	-0.002	18.943	-0.643	-0.643	0.000	0.000	0.000	0.000
175	A	231	HIS	0	-0.026	0.001	11.567	-0.919	-0.919	0.000	0.000	0.000	0.000
176	A	232	ALA	0	0.055	0.022	14.398	-1.418	-1.418	0.000	0.000	0.000	0.000
177	A	233	LEU	0	-0.005	-0.002	14.595	-1.137	-1.137	0.000	0.000	0.000	0.000
178	A	234	MET	0	0.013	0.010	14.672	-0.075	-0.075	0.000	0.000	0.000	0.000
179	A	235	SER	0	-0.062	-0.023	10.460	-1.867	-1.867	0.000	0.000	0.000	0.000
180	A	236	ILE	0	-0.035	-0.006	10.521	-2.794	-2.794	0.000	0.000	0.000	0.000
181	A	237	ASN	0	-0.028	-0.023	9.630	2.339	2.339	0.000	0.000	0.000	0.000
182	A	238	ALA	0	0.028	0.018	12.061	0.568	0.568	0.000	0.000	0.000	0.000
183	A	239	VAL	0	-0.014	0.005	15.362	1.359	1.359	0.000	0.000	0.000	0.000
184	A	240	LYS	1	0.910	0.948	15.428	17.698	17.698	0.000	0.000	0.000	0.000
185	A	241	GLY	0	0.026	0.014	18.495	0.370	0.370	0.000	0.000	0.000	0.000
186	A	242	VAL	0	-0.007	-0.004	19.023	-0.134	-0.134	0.000	0.000	0.000	0.000
187	A	243	GLU	-1	-0.804	-0.884	22.014	-10.834	-10.834	0.000	0.000	0.000	0.000
188	A	244	ILE	0	0.031	0.007	23.843	-0.260	-0.260	0.000	0.000	0.000	0.000
189	A	245	GLY	0	0.011	0.008	27.444	0.265	0.265	0.000	0.000	0.000	0.000
190	A	246	ALA	0	-0.040	-0.020	30.859	-0.139	-0.139	0.000	0.000	0.000	0.000
191	A	247	GLY	0	-0.009	-0.002	29.218	-0.141	-0.141	0.000	0.000	0.000	0.000
192	A	248	PHE	0	-0.001	-0.016	25.150	0.174	0.174	0.000	0.000	0.000	0.000
193	A	249	ALA	0	-0.015	0.006	30.648	0.321	0.321	0.000	0.000	0.000	0.000
194	A	250	SER	0	-0.066	-0.044	33.676	0.042	0.042	0.000	0.000	0.000	0.000
195	A	251	ILE	0	0.021	0.016	31.066	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	252	ALA	0	-0.084	-0.034	35.220	0.118	0.118	0.000	0.000	0.000	0.000
197	A	253	GLN	-1	-0.918	-0.952	39.048	-7.652	-7.652	0.000	0.000	0.000	0.000
198	A	270	ASN	0	-0.007	-0.016	34.358	0.048	0.048	0.000	0.000	0.000	0.000
199	A	271	ASN	0	0.067	0.021	35.052	-0.276	-0.276	0.000	0.000	0.000	0.000
200	A	272	ALA	0	0.024	0.022	33.470	-0.192	-0.192	0.000	0.000	0.000	0.000
201	A	273	GLY	0	0.047	0.020	30.786	-0.284	-0.284	0.000	0.000	0.000	0.000
202	A	274	GLY	0	0.000	0.004	30.377	-0.319	-0.319	0.000	0.000	0.000	0.000
203	A	275	ILE	0	-0.049	-0.007	27.151	0.040	0.040	0.000	0.000	0.000	0.000
204	A	276	LEU	0	0.046	0.022	31.360	0.144	0.144	0.000	0.000	0.000	0.000
205	A	277	GLY	0	0.002	0.004	32.246	-0.041	-0.041	0.000	0.000	0.000	0.000
206	A	278	GLY	0	0.019	0.010	28.281	-0.172	-0.172	0.000	0.000	0.000	0.000
207	A	279	ILE	0	-0.011	0.005	28.151	-0.356	-0.356	0.000	0.000	0.000	0.000
208	A	280	SER	0	-0.011	-0.021	30.024	0.149	0.149	0.000	0.000	0.000	0.000
209	A	281	SER	0	-0.008	-0.033	31.615	0.299	0.299	0.000	0.000	0.000	0.000
210	A	282	GLY	0	-0.013	0.007	34.198	0.291	0.291	0.000	0.000	0.000	0.000
211	A	283	GLN	0	-0.058	-0.023	35.499	0.129	0.129	0.000	0.000	0.000	0.000
212	A	284	PRO	0	0.032	0.010	33.135	-0.258	-0.258	0.000	0.000	0.000	0.000
213	A	285	ILE	0	0.001	0.009	27.128	0.037	0.037	0.000	0.000	0.000	0.000
214	A	286	VAL	0	-0.014	-0.004	29.042	-0.161	-0.161	0.000	0.000	0.000	0.000
215	A	287	ALA	0	0.039	0.020	24.039	0.018	0.018	0.000	0.000	0.000	0.000
216	A	288	HIS	1	0.834	0.890	25.628	11.150	11.150	0.000	0.000	0.000	0.000
217	A	289	LEU	0	-0.012	0.003	18.958	-0.449	-0.449	0.000	0.000	0.000	0.000
218	A	290	ALA	0	0.021	0.016	22.134	0.493	0.493	0.000	0.000	0.000	0.000
219	A	291	LEU	0	-0.021	-0.026	18.597	-0.946	-0.946	0.000	0.000	0.000	0.000
220	A	292	LYS	1	0.838	0.916	15.348	19.620	19.620	0.000	0.000	0.000	0.000
221	A	293	PRO	0	0.008	0.004	20.371	-0.264	-0.264	0.000	0.000	0.000	0.000
222	A	294	THR	-1	-0.874	-0.911	17.565	-17.688	-17.688	0.000	0.000	0.000	0.000
223	A	326	ARG	1	0.907	0.931	18.692	14.703	14.703	0.000	0.000	0.000	0.000
224	A	327	ALA	0	-0.004	-0.018	18.588	-0.761	-0.761	0.000	0.000	0.000	0.000
225	A	328	THR	0	0.028	0.025	19.574	-0.633	-0.633	0.000	0.000	0.000	0.000
226	A	329	PRO	0	0.016	0.012	20.348	-0.222	-0.222	0.000	0.000	0.000	0.000
227	A	330	ILE	0	-0.061	-0.026	13.426	-0.582	-0.582	0.000	0.000	0.000	0.000
228	A	331	ALA	0	0.043	0.015	17.140	-0.675	-0.675	0.000	0.000	0.000	0.000
229	A	332	GLU	-1	-0.730	-0.841	19.166	-12.619	-12.619	0.000	0.000	0.000	0.000
230	A	333	ALA	0	-0.028	-0.003	17.338	0.175	0.175	0.000	0.000	0.000	0.000
231	A	334	MET	0	-0.037	-0.012	13.529	-0.703	-0.703	0.000	0.000	0.000	0.000
232	A	335	MET	0	0.000	0.015	17.385	0.201	0.201	0.000	0.000	0.000	0.000
233	A	336	ALA	0	0.012	-0.002	21.020	0.362	0.362	0.000	0.000	0.000	0.000
234	A	337	ILE	0	-0.001	-0.001	15.653	0.291	0.291	0.000	0.000	0.000	0.000
235	A	338	VAL	0	0.004	0.006	18.324	0.255	0.255	0.000	0.000	0.000	0.000
236	A	339	LEU	0	-0.015	-0.010	20.439	0.548	0.548	0.000	0.000	0.000	0.000
237	A	340	LEU	0	-0.013	0.004	22.463	0.579	0.579	0.000	0.000	0.000	0.000
238	A	341	ASP	-1	-0.753	-0.870	20.091	-15.356	-15.356	0.000	0.000	0.000	0.000
239	A	342	GLN	0	0.017	-0.008	22.223	0.752	0.752	0.000	0.000	0.000	0.000
240	A	343	LEU	0	-0.022	0.001	24.887	0.501	0.501	0.000	0.000	0.000	0.000
241	A	344	LEU	0	-0.067	-0.039	23.859	0.503	0.503	0.000	0.000	0.000	0.000
242	A	345	ARG	1	0.710	0.827	20.750	14.463	14.463	0.000	0.000	0.000	0.000
243	A	346	GLN	0	0.097	0.033	26.916	0.114	0.114	0.000	0.000	0.000	0.000
244	A	347	ARG	1	0.813	0.915	29.920	10.877	10.877	0.000	0.000	0.000	0.000
245	A	348	GLY	0	-0.045	-0.014	30.370	0.272	0.272	0.000	0.000	0.000	0.000
246	A	349	GLN	-1	-0.995	-0.980	31.555	-9.443	-9.443	0.000	0.000	0.000	0.000

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