FMO DATABASE

FMODB ID: NLY7Q

Calculation Name: 4RY0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-d-ribopyranose | calcium ion | chloride ion

Ligand 3-letter code: RIP | CA | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4RY0

Chain ID: A

ChEMBL ID:

UniProt ID: Q2JZQ5

Base Structure: X-ray

Registration Date: 2025-10-05

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	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3750843.230942
FMO2-HF: Nuclear repulsion	3643249.574337
FMO2-HF: Total energy	-107593.656605
FMO2-MP2: Total energy	-107905.237507

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:26:MET)

Summations of interaction energy for fragment #1(A:26: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.
-203.677	-198.748	0.058	-2.636	-2.351	-0.019

Interaction energy analysis for fragmet #1(A:26:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.895

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	28	ASP	-1	-0.832	-0.911	3.169	-53.298	-50.738	0.021	-1.307	-1.274	-0.007
34	A	59	GLU	-1	-0.980	-0.991	3.361	-80.678	-78.309	0.037	-1.329	-1.077	-0.012
4	A	29	LEU	0	-0.031	-0.011	5.926	1.575	1.575	0.000	0.000	0.000	0.000
5	A	30	ILE	0	0.007	0.007	7.282	3.160	3.160	0.000	0.000	0.000	0.000
6	A	31	ALA	0	-0.010	-0.006	11.067	-0.247	-0.247	0.000	0.000	0.000	0.000
7	A	32	ILE	0	-0.026	-0.011	13.517	0.950	0.950	0.000	0.000	0.000	0.000
8	A	33	ILE	0	0.002	0.001	16.612	0.117	0.117	0.000	0.000	0.000	0.000
9	A	34	THR	0	0.016	0.003	19.663	0.201	0.201	0.000	0.000	0.000	0.000
10	A	35	PRO	0	0.046	0.029	23.166	-0.110	-0.110	0.000	0.000	0.000	0.000
11	A	36	ALA	0	0.042	0.027	25.149	-0.510	-0.510	0.000	0.000	0.000	0.000
12	A	37	HIS	0	-0.048	-0.045	20.782	0.149	0.149	0.000	0.000	0.000	0.000
13	A	38	ASP	-1	-0.905	-0.942	26.528	-10.316	-10.316	0.000	0.000	0.000	0.000
14	A	39	ASN	0	0.028	0.020	30.177	0.257	0.257	0.000	0.000	0.000	0.000
15	A	40	PRO	0	0.001	-0.006	28.842	-0.456	-0.456	0.000	0.000	0.000	0.000
16	A	41	PHE	0	0.026	0.007	28.061	-0.382	-0.382	0.000	0.000	0.000	0.000
17	A	42	PHE	0	0.048	0.014	25.819	-0.355	-0.355	0.000	0.000	0.000	0.000
18	A	43	LYS	1	0.942	0.986	22.690	12.449	12.449	0.000	0.000	0.000	0.000
19	A	44	ALA	0	0.003	-0.005	23.131	-0.667	-0.667	0.000	0.000	0.000	0.000
20	A	45	GLU	0	-0.041	-0.055	23.412	-0.451	-0.451	0.000	0.000	0.000	0.000
21	A	46	ALA	0	-0.012	0.004	19.735	-0.759	-0.759	0.000	0.000	0.000	0.000
22	A	47	VAL	0	-0.017	-0.018	18.602	-0.995	-0.995	0.000	0.000	0.000	0.000
23	A	48	GLY	0	0.052	0.030	19.045	-0.558	-0.558	0.000	0.000	0.000	0.000
24	A	49	ALA	0	0.031	0.012	17.487	-0.453	-0.453	0.000	0.000	0.000	0.000
25	A	50	GLU	-1	-0.813	-0.889	13.568	-23.268	-23.268	0.000	0.000	0.000	0.000
26	A	51	ALA	0	-0.024	-0.016	14.275	-1.472	-1.472	0.000	0.000	0.000	0.000
27	A	52	LYS	1	0.831	0.935	15.833	15.584	15.584	0.000	0.000	0.000	0.000
28	A	53	ALA	0	0.004	0.000	11.685	-0.752	-0.752	0.000	0.000	0.000	0.000
29	A	54	LYS	1	0.837	0.904	10.325	23.908	23.908	0.000	0.000	0.000	0.000
30	A	55	GLU	-1	-0.917	-0.942	11.950	-17.619	-17.619	0.000	0.000	0.000	0.000
31	A	56	LEU	0	-0.063	-0.033	12.742	0.197	0.197	0.000	0.000	0.000	0.000
32	A	57	GLY	0	-0.025	-0.001	8.743	-1.012	-1.012	0.000	0.000	0.000	0.000
33	A	58	TYR	0	-0.081	-0.061	7.303	-6.474	-6.474	0.000	0.000	0.000	0.000
35	A	60	THR	0	-0.039	-0.055	7.023	1.671	1.671	0.000	0.000	0.000	0.000
36	A	61	LEU	0	-0.054	-0.030	10.163	-1.398	-1.398	0.000	0.000	0.000	0.000
37	A	62	VAL	0	0.015	0.015	12.203	1.063	1.063	0.000	0.000	0.000	0.000
38	A	63	MET	0	-0.058	-0.024	15.357	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	64	THR	0	-0.043	-0.027	18.472	0.113	0.113	0.000	0.000	0.000	0.000
40	A	65	HIS	0	0.004	-0.016	22.287	0.093	0.093	0.000	0.000	0.000	0.000
41	A	66	ASP	-1	-0.854	-0.915	24.667	-11.743	-11.743	0.000	0.000	0.000	0.000
42	A	67	ASP	-1	-0.789	-0.882	27.788	-10.035	-10.035	0.000	0.000	0.000	0.000
43	A	68	ASP	-1	-0.847	-0.912	28.495	-10.279	-10.279	0.000	0.000	0.000	0.000
44	A	69	ALA	0	0.035	-0.002	27.525	-0.474	-0.474	0.000	0.000	0.000	0.000
45	A	70	ASN	0	-0.067	-0.032	27.304	-0.302	-0.302	0.000	0.000	0.000	0.000
46	A	71	LYS	1	0.919	0.956	24.760	11.106	11.106	0.000	0.000	0.000	0.000
47	A	72	GLN	0	0.024	0.003	23.111	-0.812	-0.812	0.000	0.000	0.000	0.000
48	A	73	SER	0	-0.029	-0.020	22.392	-0.693	-0.693	0.000	0.000	0.000	0.000
49	A	74	GLU	-1	-0.891	-0.944	21.125	-14.204	-14.204	0.000	0.000	0.000	0.000
50	A	75	MET	0	0.014	0.010	18.666	-1.315	-1.315	0.000	0.000	0.000	0.000
51	A	76	ILE	0	-0.005	0.001	17.339	-1.229	-1.229	0.000	0.000	0.000	0.000
52	A	77	ASP	-1	-0.828	-0.910	17.401	-15.382	-15.382	0.000	0.000	0.000	0.000
53	A	78	THR	0	-0.066	-0.036	14.524	-1.070	-1.070	0.000	0.000	0.000	0.000
54	A	79	ALA	0	-0.016	-0.018	13.200	-1.859	-1.859	0.000	0.000	0.000	0.000
55	A	80	ILE	0	-0.016	-0.008	12.629	-1.888	-1.888	0.000	0.000	0.000	0.000
56	A	81	GLY	0	-0.026	-0.009	13.322	-1.185	-1.185	0.000	0.000	0.000	0.000
57	A	82	ARG	1	0.890	0.944	7.463	31.159	31.159	0.000	0.000	0.000	0.000
58	A	83	GLY	0	-0.011	0.004	8.481	-3.921	-3.921	0.000	0.000	0.000	0.000
59	A	84	ALA	0	-0.044	-0.024	9.066	-2.762	-2.762	0.000	0.000	0.000	0.000
60	A	85	LYS	1	0.887	0.949	7.677	36.849	36.849	0.000	0.000	0.000	0.000
61	A	86	ALA	0	0.019	0.002	11.482	1.842	1.842	0.000	0.000	0.000	0.000
62	A	87	ILE	0	-0.024	-0.003	13.650	-1.296	-1.296	0.000	0.000	0.000	0.000
63	A	88	ILE	0	0.004	0.005	16.283	0.900	0.900	0.000	0.000	0.000	0.000
64	A	89	LEU	0	-0.037	-0.022	18.607	-0.183	-0.183	0.000	0.000	0.000	0.000
65	A	90	ASP	-1	-0.747	-0.840	21.658	-11.447	-11.447	0.000	0.000	0.000	0.000
66	A	91	ASN	0	0.027	0.002	24.815	0.035	0.035	0.000	0.000	0.000	0.000
67	A	92	ALA	0	0.005	-0.004	26.625	0.370	0.370	0.000	0.000	0.000	0.000
68	A	93	GLY	0	-0.005	-0.005	28.791	0.414	0.414	0.000	0.000	0.000	0.000
69	A	94	ALA	0	0.008	0.034	30.946	-0.252	-0.252	0.000	0.000	0.000	0.000
70	A	95	ASP	-1	-0.824	-0.904	32.117	-9.037	-9.037	0.000	0.000	0.000	0.000
71	A	96	ALA	0	-0.018	-0.021	31.236	-0.215	-0.215	0.000	0.000	0.000	0.000
72	A	97	SER	0	0.011	-0.007	26.928	-0.452	-0.452	0.000	0.000	0.000	0.000
73	A	98	VAL	0	-0.010	0.015	26.871	-0.507	-0.507	0.000	0.000	0.000	0.000
74	A	99	ALA	0	-0.009	-0.011	27.717	-0.267	-0.267	0.000	0.000	0.000	0.000
75	A	100	ALA	0	0.002	0.006	23.977	-0.327	-0.327	0.000	0.000	0.000	0.000
76	A	101	VAL	0	0.053	0.015	22.717	-0.649	-0.649	0.000	0.000	0.000	0.000
77	A	102	LYS	1	0.937	0.972	22.874	10.334	10.334	0.000	0.000	0.000	0.000
78	A	103	LYS	1	0.801	0.908	21.620	13.649	13.649	0.000	0.000	0.000	0.000
79	A	104	ALA	0	0.016	0.009	18.626	-0.467	-0.467	0.000	0.000	0.000	0.000
80	A	105	LYS	1	0.907	0.965	19.172	11.965	11.965	0.000	0.000	0.000	0.000
81	A	106	ASP	-1	-0.937	-0.979	21.151	-12.745	-12.745	0.000	0.000	0.000	0.000
82	A	107	ALA	0	-0.075	-0.026	18.004	0.005	0.005	0.000	0.000	0.000	0.000
83	A	108	GLY	0	-0.030	-0.015	17.310	-1.052	-1.052	0.000	0.000	0.000	0.000
84	A	109	ILE	0	-0.054	-0.017	13.607	-0.828	-0.828	0.000	0.000	0.000	0.000
85	A	110	PRO	0	-0.045	-0.007	15.519	1.162	1.162	0.000	0.000	0.000	0.000
86	A	111	SER	0	0.026	-0.003	17.458	-0.849	-0.849	0.000	0.000	0.000	0.000
87	A	112	PHE	0	-0.013	-0.010	17.723	0.645	0.645	0.000	0.000	0.000	0.000
88	A	113	LEU	0	0.001	-0.005	21.413	-0.398	-0.398	0.000	0.000	0.000	0.000
89	A	114	ILE	0	-0.022	-0.010	22.216	0.070	0.070	0.000	0.000	0.000	0.000
90	A	115	ASP	-1	-0.806	-0.906	25.599	-10.501	-10.501	0.000	0.000	0.000	0.000
91	A	116	ARG	1	0.778	0.895	28.451	11.089	11.089	0.000	0.000	0.000	0.000
92	A	117	GLU	-1	-0.800	-0.885	28.811	-9.812	-9.812	0.000	0.000	0.000	0.000
93	A	118	ILE	0	-0.044	-0.022	27.239	-0.071	-0.071	0.000	0.000	0.000	0.000
94	A	119	ASN	0	-0.036	-0.028	31.094	0.036	0.036	0.000	0.000	0.000	0.000
95	A	120	ALA	0	-0.067	-0.051	31.065	0.188	0.188	0.000	0.000	0.000	0.000
96	A	121	THR	0	0.014	0.017	30.894	-0.181	-0.181	0.000	0.000	0.000	0.000
97	A	122	GLY	0	-0.007	-0.008	29.130	0.109	0.109	0.000	0.000	0.000	0.000
98	A	123	VAL	0	-0.101	-0.045	26.133	-0.242	-0.242	0.000	0.000	0.000	0.000
99	A	124	ALA	0	0.025	0.016	24.057	-0.577	-0.577	0.000	0.000	0.000	0.000
100	A	125	VAL	0	-0.059	-0.029	21.085	0.330	0.330	0.000	0.000	0.000	0.000
101	A	126	ALA	0	-0.015	-0.016	23.843	0.282	0.282	0.000	0.000	0.000	0.000
102	A	127	GLN	0	-0.022	-0.019	25.040	-0.178	-0.178	0.000	0.000	0.000	0.000
103	A	128	ILE	0	-0.004	0.009	24.163	0.472	0.472	0.000	0.000	0.000	0.000
104	A	129	VAL	0	0.035	0.025	27.726	-0.194	-0.194	0.000	0.000	0.000	0.000
105	A	130	SER	0	0.052	-0.012	30.474	0.059	0.059	0.000	0.000	0.000	0.000
106	A	131	ASN	0	-0.028	-0.006	33.138	0.211	0.211	0.000	0.000	0.000	0.000
107	A	132	ASN	0	0.057	0.008	33.976	0.321	0.321	0.000	0.000	0.000	0.000
108	A	133	TYR	0	-0.024	-0.022	37.829	0.066	0.066	0.000	0.000	0.000	0.000
109	A	134	GLN	0	0.027	0.009	39.375	0.037	0.037	0.000	0.000	0.000	0.000
110	A	135	GLY	0	0.042	-0.004	39.601	0.142	0.142	0.000	0.000	0.000	0.000
111	A	136	ALA	0	-0.010	0.004	40.595	0.129	0.129	0.000	0.000	0.000	0.000
112	A	137	GLN	0	0.041	0.016	42.823	0.264	0.264	0.000	0.000	0.000	0.000
113	A	138	LEU	0	-0.048	-0.008	41.879	0.163	0.163	0.000	0.000	0.000	0.000
114	A	139	GLY	0	0.014	-0.002	44.032	0.120	0.120	0.000	0.000	0.000	0.000
115	A	140	ALA	0	0.011	0.003	45.073	0.134	0.134	0.000	0.000	0.000	0.000
116	A	141	GLN	0	0.018	0.013	48.168	0.114	0.114	0.000	0.000	0.000	0.000
117	A	142	GLU	-1	-0.804	-0.882	47.488	-6.455	-6.455	0.000	0.000	0.000	0.000
118	A	143	PHE	0	-0.014	-0.010	48.688	0.130	0.130	0.000	0.000	0.000	0.000
119	A	144	VAL	0	0.034	0.014	50.456	0.134	0.134	0.000	0.000	0.000	0.000
120	A	145	LYS	1	0.863	0.920	51.214	6.473	6.473	0.000	0.000	0.000	0.000
121	A	146	LEU	0	-0.056	-0.027	49.484	0.120	0.120	0.000	0.000	0.000	0.000
122	A	147	MET	0	-0.044	-0.014	53.766	0.104	0.104	0.000	0.000	0.000	0.000
123	A	148	GLY	0	-0.058	-0.027	55.977	0.133	0.133	0.000	0.000	0.000	0.000
124	A	149	GLU	-1	-0.913	-0.970	57.498	-5.420	-5.420	0.000	0.000	0.000	0.000
125	A	150	LYS	1	0.937	0.977	58.811	5.139	5.139	0.000	0.000	0.000	0.000
126	A	151	GLY	0	0.000	-0.014	59.378	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	152	ASN	0	-0.017	-0.008	58.182	-0.059	-0.059	0.000	0.000	0.000	0.000
128	A	153	TYR	0	0.022	0.004	51.132	-0.075	-0.075	0.000	0.000	0.000	0.000
129	A	154	VAL	0	-0.005	0.004	50.345	0.049	0.049	0.000	0.000	0.000	0.000
130	A	155	GLU	-1	-0.737	-0.843	46.583	-6.974	-6.974	0.000	0.000	0.000	0.000
131	A	156	LEU	0	-0.028	-0.012	43.907	0.019	0.019	0.000	0.000	0.000	0.000
132	A	157	VAL	0	0.023	-0.001	42.264	-0.119	-0.119	0.000	0.000	0.000	0.000
133	A	158	GLY	0	0.080	0.010	38.578	-0.049	-0.049	0.000	0.000	0.000	0.000
134	A	159	LYS	1	0.851	0.928	33.394	9.706	9.706	0.000	0.000	0.000	0.000
135	A	160	GLU	-1	-0.888	-0.943	37.960	-7.669	-7.669	0.000	0.000	0.000	0.000
136	A	161	SER	0	-0.051	-0.016	33.881	0.027	0.027	0.000	0.000	0.000	0.000
137	A	162	ASP	-1	-0.772	-0.877	33.726	-9.953	-9.953	0.000	0.000	0.000	0.000
138	A	163	THR	0	0.072	0.025	34.869	0.178	0.178	0.000	0.000	0.000	0.000
139	A	164	ASN	0	-0.062	-0.045	32.323	0.409	0.409	0.000	0.000	0.000	0.000
140	A	165	ALA	0	-0.017	0.001	36.479	0.189	0.189	0.000	0.000	0.000	0.000
141	A	166	GLY	0	0.015	0.014	39.153	0.211	0.211	0.000	0.000	0.000	0.000
142	A	167	ILE	0	-0.015	-0.013	37.202	0.209	0.209	0.000	0.000	0.000	0.000
143	A	168	ARG	1	0.799	0.892	34.301	9.162	9.162	0.000	0.000	0.000	0.000
144	A	169	SER	0	-0.015	-0.040	41.627	0.140	0.140	0.000	0.000	0.000	0.000
145	A	170	GLN	0	-0.114	-0.053	44.250	0.120	0.120	0.000	0.000	0.000	0.000
146	A	171	GLY	0	0.031	0.010	44.378	0.133	0.133	0.000	0.000	0.000	0.000
147	A	172	TYR	0	-0.072	-0.078	42.565	0.056	0.056	0.000	0.000	0.000	0.000
148	A	173	HIS	0	-0.083	-0.038	47.404	0.207	0.207	0.000	0.000	0.000	0.000
149	A	174	ASP	-1	-0.758	-0.843	48.632	-6.564	-6.564	0.000	0.000	0.000	0.000
150	A	175	VAL	0	0.003	0.017	48.848	0.034	0.034	0.000	0.000	0.000	0.000
151	A	176	ILE	0	-0.037	-0.038	50.336	0.112	0.112	0.000	0.000	0.000	0.000
152	A	177	ASP	-1	-0.917	-0.957	53.756	-5.911	-5.911	0.000	0.000	0.000	0.000
153	A	178	ASP	-1	-0.916	-0.940	55.599	-5.761	-5.761	0.000	0.000	0.000	0.000
154	A	179	TYR	0	-0.069	-0.029	55.173	0.109	0.109	0.000	0.000	0.000	0.000
155	A	180	PRO	0	0.025	0.015	58.913	0.001	0.001	0.000	0.000	0.000	0.000
156	A	181	GLU	-1	-0.967	-1.003	61.586	-5.003	-5.003	0.000	0.000	0.000	0.000
157	A	182	MET	0	-0.075	-0.005	53.734	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	183	LYS	1	0.874	0.940	57.995	5.257	5.257	0.000	0.000	0.000	0.000
159	A	184	SER	0	0.026	0.024	52.162	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	185	VAL	0	-0.014	-0.011	55.118	0.065	0.065	0.000	0.000	0.000	0.000
161	A	186	ALA	0	-0.007	-0.008	52.620	0.024	0.024	0.000	0.000	0.000	0.000
162	A	187	LYS	1	0.899	0.955	47.261	6.714	6.714	0.000	0.000	0.000	0.000
163	A	188	GLN	0	-0.029	-0.016	47.412	0.021	0.021	0.000	0.000	0.000	0.000
164	A	189	SER	0	0.002	0.007	41.431	-0.110	-0.110	0.000	0.000	0.000	0.000
165	A	190	ALA	0	0.011	-0.007	42.061	0.164	0.164	0.000	0.000	0.000	0.000
166	A	191	ASN	0	-0.059	-0.053	37.593	-0.272	-0.272	0.000	0.000	0.000	0.000
167	A	192	TRP	0	0.010	0.000	33.821	-0.104	-0.104	0.000	0.000	0.000	0.000
168	A	193	SER	0	0.012	0.032	35.926	-0.211	-0.211	0.000	0.000	0.000	0.000
169	A	194	GLN	0	0.064	0.020	37.433	0.047	0.047	0.000	0.000	0.000	0.000
170	A	195	THR	0	-0.003	-0.009	38.992	0.238	0.238	0.000	0.000	0.000	0.000
171	A	196	GLU	-1	-0.843	-0.900	39.399	-7.832	-7.832	0.000	0.000	0.000	0.000
172	A	197	ALA	0	0.011	0.008	41.770	0.222	0.222	0.000	0.000	0.000	0.000
173	A	198	TYR	0	-0.091	-0.034	43.433	0.124	0.124	0.000	0.000	0.000	0.000
174	A	199	SER	0	0.015	-0.004	44.796	0.206	0.206	0.000	0.000	0.000	0.000
175	A	200	LYS	1	0.833	0.918	45.544	7.063	7.063	0.000	0.000	0.000	0.000
176	A	201	MET	0	0.005	0.018	47.551	0.203	0.203	0.000	0.000	0.000	0.000
177	A	202	GLU	-1	-0.851	-0.919	49.369	-6.325	-6.325	0.000	0.000	0.000	0.000
178	A	203	THR	0	-0.078	-0.045	50.672	0.175	0.175	0.000	0.000	0.000	0.000
179	A	204	ILE	0	-0.029	-0.020	49.453	0.129	0.129	0.000	0.000	0.000	0.000
180	A	205	LEU	0	0.017	0.011	53.289	0.119	0.119	0.000	0.000	0.000	0.000
181	A	206	GLN	0	-0.036	-0.021	55.180	0.163	0.163	0.000	0.000	0.000	0.000
182	A	207	ALA	0	-0.061	-0.019	56.403	0.116	0.116	0.000	0.000	0.000	0.000
183	A	208	ASN	0	-0.074	-0.039	56.040	0.142	0.142	0.000	0.000	0.000	0.000
184	A	209	PRO	0	0.074	0.031	57.723	-0.075	-0.075	0.000	0.000	0.000	0.000
185	A	210	ASP	-1	-0.947	-0.973	59.612	-5.225	-5.225	0.000	0.000	0.000	0.000
186	A	211	ILE	0	-0.032	-0.009	53.504	0.001	0.001	0.000	0.000	0.000	0.000
187	A	212	LYS	1	0.854	0.931	56.820	5.587	5.587	0.000	0.000	0.000	0.000
188	A	213	GLY	0	0.043	0.008	52.782	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	214	VAL	0	-0.044	-0.030	47.182	0.045	0.045	0.000	0.000	0.000	0.000
190	A	215	ILE	0	0.026	0.032	46.000	-0.073	-0.073	0.000	0.000	0.000	0.000
191	A	216	SER	0	-0.016	-0.030	41.584	0.027	0.027	0.000	0.000	0.000	0.000
192	A	217	GLY	0	0.026	0.026	41.162	-0.074	-0.074	0.000	0.000	0.000	0.000
193	A	218	ASN	0	0.025	-0.024	35.212	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	219	ASP	-1	-0.688	-0.788	36.272	-8.389	-8.389	0.000	0.000	0.000	0.000
195	A	220	THR	0	0.000	-0.005	34.354	0.163	0.163	0.000	0.000	0.000	0.000
196	A	221	MET	0	-0.040	0.000	37.536	0.184	0.184	0.000	0.000	0.000	0.000
197	A	222	ALA	0	0.028	0.018	40.742	0.235	0.235	0.000	0.000	0.000	0.000
198	A	223	MET	0	0.010	-0.004	38.502	0.255	0.255	0.000	0.000	0.000	0.000
199	A	224	GLY	0	-0.001	0.005	41.529	0.106	0.106	0.000	0.000	0.000	0.000
200	A	225	ALA	0	0.009	-0.005	43.083	0.188	0.188	0.000	0.000	0.000	0.000
201	A	226	ILE	0	0.004	-0.001	44.210	0.177	0.177	0.000	0.000	0.000	0.000
202	A	227	ALA	0	0.013	0.020	44.483	0.149	0.149	0.000	0.000	0.000	0.000
203	A	228	ALA	0	0.041	0.019	46.525	0.142	0.142	0.000	0.000	0.000	0.000
204	A	229	LEU	0	-0.019	-0.005	49.041	0.172	0.172	0.000	0.000	0.000	0.000
205	A	230	GLN	0	-0.057	-0.032	46.956	0.103	0.103	0.000	0.000	0.000	0.000
206	A	231	ALA	0	-0.010	-0.006	50.007	0.144	0.144	0.000	0.000	0.000	0.000
207	A	232	ALA	0	-0.003	0.000	51.899	0.126	0.126	0.000	0.000	0.000	0.000
208	A	233	GLY	0	-0.059	-0.033	54.477	0.120	0.120	0.000	0.000	0.000	0.000
209	A	234	ARG	1	0.770	0.866	54.751	5.731	5.731	0.000	0.000	0.000	0.000
210	A	235	LYS	1	0.897	0.934	52.624	5.931	5.931	0.000	0.000	0.000	0.000
211	A	236	ASP	-1	-0.845	-0.889	53.579	-5.766	-5.766	0.000	0.000	0.000	0.000
212	A	237	VAL	0	-0.021	0.008	51.796	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	238	ILE	0	-0.008	-0.006	50.786	-0.127	-0.127	0.000	0.000	0.000	0.000
214	A	239	VAL	0	0.011	0.011	45.501	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	240	VAL	0	-0.012	-0.002	44.871	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	241	GLY	0	0.000	-0.010	41.429	0.001	0.001	0.000	0.000	0.000	0.000
217	A	242	PHE	0	-0.026	-0.020	35.869	0.061	0.061	0.000	0.000	0.000	0.000
218	A	243	ASP	-1	-0.754	-0.882	33.716	-9.568	-9.568	0.000	0.000	0.000	0.000
219	A	244	GLY	0	0.000	0.004	34.201	-0.239	-0.239	0.000	0.000	0.000	0.000
220	A	245	SER	0	-0.031	-0.034	33.278	-0.167	-0.167	0.000	0.000	0.000	0.000
221	A	246	ASN	0	0.013	-0.032	31.874	0.299	0.299	0.000	0.000	0.000	0.000
222	A	247	ASP	-1	-0.865	-0.928	34.927	-9.027	-9.027	0.000	0.000	0.000	0.000
223	A	248	VAL	0	0.002	-0.006	37.226	0.315	0.315	0.000	0.000	0.000	0.000
224	A	249	ARG	1	0.756	0.859	34.452	9.298	9.298	0.000	0.000	0.000	0.000
225	A	250	ASP	-1	-0.800	-0.893	37.563	-8.331	-8.331	0.000	0.000	0.000	0.000
226	A	251	SER	0	0.009	0.017	40.577	0.313	0.313	0.000	0.000	0.000	0.000
227	A	252	ILE	0	-0.030	0.001	41.608	0.191	0.191	0.000	0.000	0.000	0.000
228	A	253	LYS	1	0.818	0.915	38.275	8.454	8.454	0.000	0.000	0.000	0.000
229	A	254	SER	0	-0.083	-0.049	44.365	0.164	0.164	0.000	0.000	0.000	0.000
230	A	255	GLY	0	-0.001	0.008	46.642	0.152	0.152	0.000	0.000	0.000	0.000
231	A	256	GLY	0	-0.018	-0.007	46.965	0.157	0.157	0.000	0.000	0.000	0.000
232	A	257	ILE	0	-0.010	-0.014	42.394	0.135	0.135	0.000	0.000	0.000	0.000
233	A	258	LYS	1	0.824	0.913	46.101	6.439	6.439	0.000	0.000	0.000	0.000
234	A	259	ALA	0	0.022	0.004	44.675	0.019	0.019	0.000	0.000	0.000	0.000
235	A	260	THR	0	-0.049	-0.050	39.094	-0.041	-0.041	0.000	0.000	0.000	0.000
236	A	261	VAL	0	0.015	0.026	38.342	0.095	0.095	0.000	0.000	0.000	0.000
237	A	262	LEU	0	-0.036	-0.010	33.042	-0.159	-0.159	0.000	0.000	0.000	0.000
238	A	263	GLN	0	0.024	0.032	32.144	0.015	0.015	0.000	0.000	0.000	0.000
239	A	264	PRO	0	0.026	0.018	30.195	-0.160	-0.160	0.000	0.000	0.000	0.000
240	A	265	ALA	0	0.024	0.005	27.848	-0.446	-0.446	0.000	0.000	0.000	0.000
241	A	266	TYR	0	0.040	0.026	21.674	-0.617	-0.617	0.000	0.000	0.000	0.000
242	A	267	ALA	0	0.014	-0.005	23.825	-0.635	-0.635	0.000	0.000	0.000	0.000
243	A	268	GLN	0	0.000	-0.022	24.906	-0.412	-0.412	0.000	0.000	0.000	0.000
244	A	269	ALA	0	0.019	0.013	21.434	-0.347	-0.347	0.000	0.000	0.000	0.000
245	A	270	GLN	0	-0.049	-0.032	19.820	-0.521	-0.521	0.000	0.000	0.000	0.000
246	A	271	LEU	0	0.032	0.020	20.464	-0.695	-0.695	0.000	0.000	0.000	0.000
247	A	272	ALA	0	0.013	0.003	21.093	-0.252	-0.252	0.000	0.000	0.000	0.000
248	A	273	VAL	0	-0.016	-0.006	15.199	-0.657	-0.657	0.000	0.000	0.000	0.000
249	A	274	GLU	-1	-0.897	-0.951	17.113	-15.666	-15.666	0.000	0.000	0.000	0.000
250	A	275	GLN	0	-0.030	-0.033	18.983	-0.164	-0.164	0.000	0.000	0.000	0.000
251	A	276	ALA	0	0.012	0.011	15.699	-0.105	-0.105	0.000	0.000	0.000	0.000
252	A	277	ASP	-1	-0.780	-0.876	13.534	-22.437	-22.437	0.000	0.000	0.000	0.000
253	A	278	ALA	0	-0.026	-0.010	15.308	-0.370	-0.370	0.000	0.000	0.000	0.000
254	A	279	TYR	0	-0.006	-0.011	17.625	-0.132	-0.132	0.000	0.000	0.000	0.000
255	A	280	ILE	0	-0.018	-0.016	11.526	0.073	0.073	0.000	0.000	0.000	0.000
256	A	281	LYS	1	0.811	0.910	12.091	20.580	20.580	0.000	0.000	0.000	0.000
257	A	282	ASN	0	-0.030	0.001	14.419	0.275	0.275	0.000	0.000	0.000	0.000
258	A	283	LYS	1	0.901	0.964	17.888	17.631	17.631	0.000	0.000	0.000	0.000
259	A	284	THR	0	-0.025	-0.027	20.063	1.006	1.006	0.000	0.000	0.000	0.000
260	A	285	THR	0	-0.017	-0.002	21.697	-0.577	-0.577	0.000	0.000	0.000	0.000
261	A	286	PRO	0	0.000	0.015	23.918	0.244	0.244	0.000	0.000	0.000	0.000
262	A	287	LYS	1	0.903	0.935	26.536	9.817	9.817	0.000	0.000	0.000	0.000
263	A	288	GLU	-1	-0.886	-0.939	29.899	-9.248	-9.248	0.000	0.000	0.000	0.000
264	A	289	GLU	-1	-0.772	-0.874	27.491	-11.435	-11.435	0.000	0.000	0.000	0.000
265	A	290	LYS	1	0.801	0.890	28.594	9.078	9.078	0.000	0.000	0.000	0.000
266	A	291	GLN	0	-0.032	-0.015	26.269	0.175	0.175	0.000	0.000	0.000	0.000
267	A	292	LEU	0	0.010	0.003	31.137	0.004	0.004	0.000	0.000	0.000	0.000
268	A	293	MET	0	-0.019	0.009	28.428	-0.214	-0.214	0.000	0.000	0.000	0.000
269	A	294	ASP	-1	-0.918	-0.955	33.041	-8.612	-8.612	0.000	0.000	0.000	0.000
270	A	295	CYS	0	-0.038	-0.006	35.264	-0.288	-0.288	0.000	0.000	0.000	0.000
271	A	296	VAL	0	-0.006	-0.001	37.160	0.226	0.226	0.000	0.000	0.000	0.000
272	A	297	LEU	0	0.014	0.021	39.300	-0.080	-0.080	0.000	0.000	0.000	0.000
273	A	298	ILE	0	-0.023	-0.004	38.022	-0.046	-0.046	0.000	0.000	0.000	0.000
274	A	299	ASN	0	0.048	0.007	41.758	0.000	0.000	0.000	0.000	0.000	0.000
275	A	300	ALA	0	0.033	-0.002	44.100	-0.134	-0.134	0.000	0.000	0.000	0.000
276	A	301	ASP	-1	-0.932	-0.948	45.906	-6.693	-6.693	0.000	0.000	0.000	0.000
277	A	302	ASN	0	-0.072	-0.056	41.563	-0.059	-0.059	0.000	0.000	0.000	0.000
278	A	303	ALA	0	0.061	0.038	40.155	-0.236	-0.236	0.000	0.000	0.000	0.000
279	A	304	GLY	0	-0.042	-0.036	39.571	-0.171	-0.171	0.000	0.000	0.000	0.000
280	A	305	LYS	1	0.817	0.893	38.279	8.054	8.054	0.000	0.000	0.000	0.000
281	A	306	LEU	0	-0.004	0.020	33.910	-0.178	-0.178	0.000	0.000	0.000	0.000
282	A	307	GLU	-1	-0.786	-0.854	30.579	-9.906	-9.906	0.000	0.000	0.000	0.000
283	A	308	THR	0	-0.044	-0.036	26.666	-0.308	-0.308	0.000	0.000	0.000	0.000
284	A	309	PHE	0	-0.031	-0.015	28.619	-0.409	-0.409	0.000	0.000	0.000	0.000
285	A	310	ALA	0	0.004	0.013	29.363	-0.127	-0.127	0.000	0.000	0.000	0.000
286	A	311	LEU	0	-0.009	-0.018	31.426	0.262	0.262	0.000	0.000	0.000	0.000
287	A	312	THR	-1	-0.865	-0.901	33.371	-8.737	-8.737	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:MET)