FMO DATABASE

FMODB ID: JVJJ9

Calculation Name: 5TSQ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-d-ribofuranose | calcium ion

Ligand 3-letter code: BDR | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5TSQ

Chain ID: A

ChEMBL ID:

UniProt ID: A4H9Q9

Base Structure: X-ray

Registration Date: 2025-10-06

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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4737337.880635
FMO2-HF: Nuclear repulsion	4616832.442717
FMO2-HF: Total energy	-120505.437918
FMO2-MP2: Total energy	-120854.85949

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-244.337	-232.907	8.089	-9.132	-10.387	-0.096

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.862 / q_NPA : 0.927

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	4	LYS	1	0.886	0.943	3.857	35.952	37.417	0.000	-0.571	-0.895	0.000
4	A	5	ILE	0	0.009	-0.002	5.340	3.561	3.602	-0.001	-0.003	-0.037	0.000
25	A	26	PRO	0	0.027	0.012	4.600	-2.765	-2.561	-0.001	-0.035	-0.167	0.000
26	A	27	GLU	-1	-0.911	-0.961	2.118	-101.688	-95.397	3.469	-4.991	-4.769	-0.054
27	A	28	ILE	0	-0.080	-0.033	2.382	-10.107	-8.493	3.555	-2.524	-2.645	-0.033
28	A	29	GLU	-1	-0.917	-0.960	2.299	-54.723	-52.939	1.062	-0.998	-1.848	-0.009
29	A	30	LEU	0	-0.006	-0.012	3.886	3.566	3.597	0.005	-0.010	-0.026	0.000
5	A	6	ILE	0	-0.004	0.009	8.294	0.525	0.525	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.001	0.013	11.718	0.115	0.115	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.805	-0.864	13.510	-14.325	-14.325	0.000	0.000	0.000	0.000
8	A	9	CYS	0	0.002	0.010	17.176	0.254	0.254	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.772	-0.895	19.432	-12.130	-12.130	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.003	0.017	19.706	0.501	0.501	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.012	0.007	22.417	0.553	0.553	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.032	-0.043	22.367	-0.428	-0.428	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.793	-0.907	20.539	-13.803	-13.803	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.693	-0.848	18.095	-15.382	-15.382	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.011	-0.001	17.028	-0.980	-0.980	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.012	-0.006	16.613	-0.633	-0.633	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.017	-0.004	14.228	-1.146	-1.146	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.013	-0.010	12.514	-1.771	-1.771	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.009	-0.005	12.062	-1.446	-1.446	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.006	-0.001	10.497	-0.987	-0.987	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.033	-0.030	8.187	-2.569	-2.569	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.021	-0.013	7.299	-3.419	-3.419	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.041	0.029	8.684	-0.908	-0.908	0.000	0.000	0.000	0.000
24	A	25	ASN	0	0.006	-0.006	6.463	-4.624	-4.624	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.000	-0.002	7.417	1.840	1.840	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.011	-0.017	9.523	2.026	2.026	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.001	0.016	12.652	-0.761	-0.761	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.040	-0.052	15.161	0.599	0.599	0.000	0.000	0.000	0.000
34	A	35	THR	0	0.024	-0.004	18.047	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.002	0.007	21.305	0.387	0.387	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.084	-0.038	24.064	0.166	0.166	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.081	0.024	27.072	-0.149	-0.149	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.031	-0.018	24.273	0.921	0.921	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.010	-0.016	28.014	0.545	0.545	0.000	0.000	0.000	0.000
40	A	41	THR	0	0.041	0.007	28.954	-0.255	-0.255	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.051	0.029	24.939	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.856	-0.891	26.841	-9.653	-9.653	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.815	0.914	28.238	8.958	8.958	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.041	0.032	24.275	-0.139	-0.139	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.010	-0.005	23.233	-0.721	-0.721	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.841	0.903	23.672	9.517	9.517	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.060	-0.018	23.804	0.093	0.093	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.045	0.023	19.442	-0.371	-0.371	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.048	-0.037	19.705	-0.298	-0.298	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.010	0.000	21.723	-0.147	-0.147	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.007	-0.007	17.127	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.020	0.011	17.259	-0.513	-0.513	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.781	-0.874	18.272	-12.959	-12.959	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.047	-0.020	20.528	0.082	0.082	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.019	0.010	15.675	0.012	0.012	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.019	0.021	16.220	-0.789	-0.789	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.047	-0.017	12.948	-0.600	-0.600	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.045	-0.031	14.196	1.244	1.244	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.024	-0.012	13.056	-1.306	-1.306	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.012	0.017	10.615	-0.385	-0.385	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.040	-0.001	13.164	1.330	1.330	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.048	0.014	15.646	-0.490	-0.490	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.006	0.000	18.361	0.735	0.735	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.021	0.016	20.496	-0.192	-0.192	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.065	0.020	23.453	0.021	0.021	0.000	0.000	0.000	0.000
66	A	67	CYS	0	-0.084	-0.030	24.149	0.616	0.616	0.000	0.000	0.000	0.000
67	A	68	CYS	0	-0.030	-0.020	27.106	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.915	0.937	29.942	8.860	8.860	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.051	0.030	29.927	-0.277	-0.277	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.044	-0.015	28.707	0.261	0.261	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.016	-0.004	31.931	0.273	0.273	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.744	0.839	34.428	9.040	9.040	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.945	0.957	35.087	7.445	7.445	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.036	0.013	32.676	-0.097	-0.097	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.924	0.972	33.099	8.905	8.905	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.003	0.014	31.730	-0.174	-0.174	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.001	0.002	30.238	0.203	0.203	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.019	0.023	31.795	-0.205	-0.205	0.000	0.000	0.000	0.000
79	A	80	GLN	0	0.022	0.006	33.884	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.038	-0.014	28.823	0.050	0.050	0.000	0.000	0.000	0.000
81	A	82	HIS	0	0.085	0.042	25.050	-0.058	-0.058	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.035	0.028	29.554	-0.084	-0.084	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.891	-0.970	32.133	-8.712	-8.712	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.006	0.001	30.334	-0.078	-0.078	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.016	0.025	27.948	-0.223	-0.223	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.052	0.024	23.157	-0.449	-0.449	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.031	0.009	27.288	0.074	0.074	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.062	-0.035	30.633	0.218	0.218	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.003	0.024	26.488	0.187	0.187	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.018	-0.005	29.853	0.149	0.149	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.002	-0.035	27.128	-0.199	-0.199	0.000	0.000	0.000	0.000
92	A	93	PRO	0	-0.002	0.013	27.314	0.358	0.358	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.014	-0.017	30.564	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.902	-0.950	29.330	-9.853	-9.853	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.007	0.006	24.766	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.956	0.981	20.813	13.951	13.951	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.031	-0.037	19.089	-0.361	-0.361	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.760	0.869	22.027	11.557	11.557	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.011	0.013	21.487	-0.512	-0.512	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.796	-0.871	19.372	-14.219	-14.219	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.892	0.932	21.865	11.757	11.757	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.758	0.849	17.870	15.699	15.699	0.000	0.000	0.000	0.000
103	A	104	HIS	0	0.027	0.019	22.990	-0.399	-0.399	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.022	0.008	20.131	-0.437	-0.437	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.005	-0.004	19.812	-0.636	-0.636	0.000	0.000	0.000	0.000
106	A	107	HIS	0	-0.016	-0.014	21.355	-0.321	-0.321	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.029	0.021	16.066	-0.258	-0.258	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.014	0.005	16.241	-0.908	-0.908	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.018	-0.005	16.644	-0.699	-0.699	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.863	-0.920	18.217	-15.545	-15.545	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.008	0.024	12.147	-0.479	-0.479	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.005	0.000	13.850	-0.963	-0.963	0.000	0.000	0.000	0.000
113	A	114	MET	0	-0.053	-0.032	15.103	-0.241	-0.241	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.074	-0.047	15.614	0.014	0.014	0.000	0.000	0.000	0.000
115	A	116	HIS	0	0.063	0.054	9.249	-2.390	-2.390	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.895	-0.944	11.336	-18.744	-18.744	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.003	0.008	12.600	-1.270	-1.270	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.835	0.929	13.006	17.250	17.250	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.034	-0.032	8.359	-2.619	-2.619	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.005	0.010	7.851	-4.305	-4.305	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.030	-0.009	8.954	2.240	2.240	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.019	-0.007	10.685	-0.379	-0.379	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.037	0.008	10.671	0.114	0.114	0.000	0.000	0.000	0.000
124	A	125	PRO	0	-0.029	-0.017	13.737	0.338	0.338	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.042	-0.046	16.244	-0.435	-0.435	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.095	0.081	19.010	0.578	0.578	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.015	-0.013	22.244	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.021	0.003	21.153	-0.230	-0.230	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.051	-0.056	23.635	-0.195	-0.195	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.009	-0.033	20.651	0.880	0.880	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.034	0.020	17.809	-0.048	-0.048	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.001	0.012	21.213	0.060	0.060	0.000	0.000	0.000	0.000
133	A	134	MET	0	-0.004	-0.014	24.767	0.407	0.407	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.010	0.004	20.763	0.235	0.235	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.023	0.004	22.576	0.110	0.110	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.784	0.870	23.694	11.375	11.375	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.041	-0.008	25.366	0.379	0.379	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.799	-0.884	22.611	-12.169	-12.169	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.068	0.028	23.181	-0.579	-0.579	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.824	0.888	22.692	11.942	11.942	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.012	-0.011	18.468	-0.723	-0.723	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.026	0.001	18.495	-1.003	-1.003	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.924	-0.964	19.440	-13.879	-13.879	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.847	0.926	16.098	17.062	17.062	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.026	0.014	14.385	-1.569	-1.569	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.797	0.900	8.641	29.351	29.351	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.872	-0.936	11.959	-23.707	-23.707	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.003	-0.006	14.016	-1.117	-1.117	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.005	0.001	12.201	0.813	0.813	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.015	0.004	15.051	-0.385	-0.385	0.000	0.000	0.000	0.000
151	A	152	MET	0	-0.052	0.002	17.966	0.508	0.508	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.046	0.009	19.862	0.349	0.349	0.000	0.000	0.000	0.000
153	A	154	GLY	0	-0.010	-0.027	23.481	-0.146	-0.146	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.082	-0.073	26.264	-0.236	-0.236	0.000	0.000	0.000	0.000
155	A	156	CYS	0	-0.027	0.001	27.437	0.101	0.101	0.000	0.000	0.000	0.000
156	A	157	CYS	0	-0.058	-0.017	30.113	0.356	0.356	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.021	0.014	31.856	0.286	0.286	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.008	0.029	31.226	-0.393	-0.393	0.000	0.000	0.000	0.000
159	A	160	ASN	0	-0.047	-0.047	28.160	0.111	0.111	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.022	0.004	32.021	0.178	0.178	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.011	0.014	33.815	0.243	0.243	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.027	-0.004	35.127	-0.196	-0.196	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.035	0.024	34.395	-0.075	-0.075	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.004	0.019	32.211	-0.291	-0.291	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.732	-0.867	26.342	-11.746	-11.746	0.000	0.000	0.000	0.000
166	A	167	PHE	0	-0.021	-0.013	27.116	0.195	0.195	0.000	0.000	0.000	0.000
167	A	168	ASN	0	0.010	-0.016	22.661	0.662	0.662	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.033	-0.011	24.969	-0.059	-0.059	0.000	0.000	0.000	0.000
169	A	170	PHE	0	-0.057	-0.040	28.233	0.368	0.368	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.047	-0.022	28.214	0.404	0.404	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.782	-0.875	28.133	-10.291	-10.291	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.028	0.026	29.040	-0.310	-0.310	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.734	-0.842	30.619	-9.253	-9.253	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.002	-0.004	26.229	-0.164	-0.164	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.027	0.012	25.815	-0.444	-0.444	0.000	0.000	0.000	0.000
176	A	177	HIS	0	-0.038	-0.014	26.667	-0.443	-0.443	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.010	0.011	25.629	-0.127	-0.127	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.000	0.000	21.300	-0.230	-0.230	0.000	0.000	0.000	0.000
179	A	180	PHE	0	0.039	0.004	23.364	-0.518	-0.518	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.118	-0.083	25.417	0.212	0.212	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.803	-0.872	23.862	-11.524	-11.524	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.031	-0.024	24.167	-0.410	-0.410	0.000	0.000	0.000	0.000
183	A	184	TRP	0	-0.018	0.000	18.531	-0.490	-0.490	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.879	-0.930	17.283	-15.800	-15.800	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.047	-0.026	17.825	-0.784	-0.784	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.012	-0.009	15.970	0.803	0.803	0.000	0.000	0.000	0.000
187	A	188	MET	0	-0.018	0.012	17.997	-0.306	-0.306	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.025	-0.013	16.308	0.385	0.385	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.088	0.044	19.788	0.119	0.119	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.046	-0.025	23.377	-0.235	-0.235	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.831	-0.907	25.764	-11.084	-11.084	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.014	0.023	19.111	0.125	0.125	0.000	0.000	0.000	0.000
193	A	194	THR	0	0.009	-0.017	20.442	0.282	0.282	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.090	-0.039	23.028	0.223	0.223	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.044	0.004	23.738	0.145	0.145	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.027	0.028	21.099	-0.086	-0.086	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.054	-0.030	22.785	0.088	0.088	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.052	0.016	24.235	-0.254	-0.254	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.003	-0.003	25.530	0.405	0.405	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.040	-0.003	27.639	-0.257	-0.257	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.895	-0.941	25.433	-11.940	-11.940	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.018	0.011	22.223	-0.240	-0.240	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.002	-0.002	24.132	-0.302	-0.302	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.048	-0.032	26.365	0.059	0.059	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.868	0.911	19.658	14.335	14.335	0.000	0.000	0.000	0.000
206	A	207	VAL	0	0.008	0.004	20.887	-0.387	-0.387	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.930	0.965	22.901	10.051	10.051	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.977	-0.987	25.373	-10.742	-10.742	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.024	-0.001	19.021	-0.129	-0.129	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.850	0.935	22.075	11.057	11.057	0.000	0.000	0.000	0.000
211	A	212	THR	0	0.048	0.043	19.806	0.162	0.162	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.857	0.913	23.015	11.152	11.152	0.000	0.000	0.000	0.000
213	A	214	PRO	0	0.022	0.007	18.375	0.284	0.284	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.005	0.012	20.501	-0.063	-0.063	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.863	-0.930	21.692	-10.963	-10.963	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.029	-0.020	20.723	0.470	0.470	0.000	0.000	0.000	0.000
217	A	218	ILE	0	0.027	0.007	18.944	0.316	0.316	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.009	0.005	22.423	0.242	0.242	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.885	0.941	25.468	10.092	10.092	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.025	-0.006	22.005	0.420	0.420	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.038	0.016	21.888	0.275	0.275	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.927	-0.952	26.200	-9.582	-9.582	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.079	-0.034	29.551	0.446	0.446	0.000	0.000	0.000	0.000
224	A	225	TYR	0	0.025	-0.013	24.912	0.398	0.398	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.033	-0.031	28.645	0.039	0.039	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.991	1.003	30.625	9.100	9.100	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.024	0.015	31.591	0.298	0.298	0.000	0.000	0.000	0.000
228	A	229	TYR	0	-0.012	-0.017	28.428	0.105	0.105	0.000	0.000	0.000	0.000
229	A	230	GLU	-1	-0.898	-0.959	32.734	-8.855	-8.855	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.062	-0.045	35.480	0.296	0.296	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.075	-0.056	35.497	0.133	0.133	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.854	0.930	31.099	9.481	9.481	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.013	0.018	35.761	0.029	0.029	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.052	-0.032	31.250	-0.035	-0.035	0.000	0.000	0.000	0.000
235	A	236	TYR	0	0.063	0.028	29.517	-0.030	-0.030	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.041	0.023	26.600	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.880	0.969	25.622	10.094	10.094	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.001	0.006	19.903	0.093	0.093	0.000	0.000	0.000	0.000
239	A	240	HIS	1	0.858	0.911	20.800	12.150	12.150	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.764	-0.898	17.659	-15.552	-15.552	0.000	0.000	0.000	0.000
241	A	242	PRO	0	-0.023	-0.013	14.604	-1.106	-1.106	0.000	0.000	0.000	0.000
242	A	243	CYS	0	-0.027	-0.001	14.009	-1.093	-1.093	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.016	0.002	14.396	-0.693	-0.693	0.000	0.000	0.000	0.000
244	A	245	VAL	0	0.030	0.004	9.166	-1.327	-1.327	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.008	0.000	9.479	-2.543	-2.543	0.000	0.000	0.000	0.000
246	A	247	TYR	0	-0.010	-0.011	10.572	-0.799	-0.799	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.009	-0.014	6.383	-0.942	-0.942	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.039	-0.003	5.849	-4.388	-4.388	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.763	-0.854	6.940	-25.569	-25.569	0.000	0.000	0.000	0.000
250	A	251	PRO	0	0.018	0.015	9.547	2.331	2.331	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.088	-0.075	12.615	2.133	2.133	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.009	0.009	13.520	1.226	1.226	0.000	0.000	0.000	0.000
253	A	254	MET	0	-0.032	-0.020	15.340	1.349	1.349	0.000	0.000	0.000	0.000
254	A	255	THR	0	0.000	0.014	17.752	-0.294	-0.294	0.000	0.000	0.000	0.000
255	A	256	THR	0	-0.011	-0.023	17.721	0.321	0.321	0.000	0.000	0.000	0.000
256	A	257	ASN	0	-0.016	0.002	20.741	0.310	0.310	0.000	0.000	0.000	0.000
257	A	258	ARG	1	0.974	0.982	18.540	15.198	15.198	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.014	-0.001	24.267	0.497	0.497	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.029	0.019	26.332	-0.376	-0.376	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.004	-0.001	25.276	0.166	0.166	0.000	0.000	0.000	0.000
261	A	262	ASN	0	0.030	0.035	28.069	-0.224	-0.224	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.029	-0.012	27.330	-0.031	-0.031	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.825	-0.911	31.286	-8.153	-8.153	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.053	-0.021	32.979	-0.112	-0.112	0.000	0.000	0.000	0.000
265	A	266	ASN	0	0.011	-0.010	36.557	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.038	0.039	39.551	0.221	0.221	0.000	0.000	0.000	0.000
267	A	268	GLU	-1	-0.961	-0.987	40.348	-6.981	-6.981	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.014	-0.012	41.285	-0.090	-0.090	0.000	0.000	0.000	0.000
269	A	270	THR	0	-0.024	-0.015	37.538	-0.096	-0.096	0.000	0.000	0.000	0.000
270	A	271	ALA	0	-0.008	0.010	35.945	-0.290	-0.290	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.025	-0.009	32.265	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	273	MET	0	-0.058	-0.016	31.354	-0.169	-0.169	0.000	0.000	0.000	0.000
273	A	274	THR	0	0.028	0.007	26.440	-0.084	-0.084	0.000	0.000	0.000	0.000
274	A	275	VAL	0	-0.011	0.002	29.781	0.088	0.088	0.000	0.000	0.000	0.000
275	A	276	THR	0	0.011	-0.017	27.758	-0.119	-0.119	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.814	-0.875	30.450	-8.729	-8.729	0.000	0.000	0.000	0.000
277	A	278	PHE	0	0.055	0.003	27.302	-0.259	-0.259	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.834	0.900	32.202	8.592	8.592	0.000	0.000	0.000	0.000
279	A	280	TYR	0	-0.021	0.006	34.287	-0.216	-0.216	0.000	0.000	0.000	0.000
280	A	281	PRO	0	-0.013	-0.006	34.389	0.255	0.255	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.931	0.948	29.133	10.011	10.011	0.000	0.000	0.000	0.000
282	A	283	PRO	0	-0.022	-0.004	29.710	0.040	0.040	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.907	-0.963	28.628	-10.495	-10.495	0.000	0.000	0.000	0.000
284	A	285	GLN	0	-0.041	-0.035	25.003	-0.335	-0.335	0.000	0.000	0.000	0.000
285	A	286	CYS	0	-0.046	0.002	25.342	0.033	0.033	0.000	0.000	0.000	0.000
286	A	287	HIS	1	0.882	0.944	22.481	12.786	12.786	0.000	0.000	0.000	0.000
287	A	288	THR	0	-0.011	-0.011	21.683	-0.446	-0.446	0.000	0.000	0.000	0.000
288	A	289	GLN	0	0.012	-0.004	17.579	-0.191	-0.191	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.006	0.008	21.241	-0.303	-0.303	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.031	0.017	19.194	0.087	0.087	0.000	0.000	0.000	0.000
291	A	292	SER	0	-0.080	-0.026	21.166	0.675	0.675	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.849	0.913	22.794	12.861	12.861	0.000	0.000	0.000	0.000
293	A	294	LEU	0	0.023	0.008	18.246	-0.597	-0.597	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.867	-0.929	17.866	-15.137	-15.137	0.000	0.000	0.000	0.000
295	A	296	PHE	0	-0.023	-0.027	18.904	-0.587	-0.587	0.000	0.000	0.000	0.000
296	A	297	SER	0	-0.012	0.000	20.238	0.206	0.206	0.000	0.000	0.000	0.000
297	A	298	LYS	1	0.851	0.924	13.350	19.782	19.782	0.000	0.000	0.000	0.000
298	A	299	TYR	0	-0.014	-0.009	15.258	-1.330	-1.330	0.000	0.000	0.000	0.000
299	A	300	TRP	0	0.040	-0.001	16.004	-0.831	-0.831	0.000	0.000	0.000	0.000
300	A	301	ASP	-1	-0.801	-0.883	16.530	-15.951	-15.951	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.022	-0.008	10.159	-0.647	-0.647	0.000	0.000	0.000	0.000
302	A	303	VAL	0	0.004	0.006	12.831	-0.833	-0.833	0.000	0.000	0.000	0.000
303	A	304	ILE	0	-0.044	-0.017	15.083	0.101	0.101	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.815	-0.874	11.110	-25.456	-25.456	0.000	0.000	0.000	0.000
305	A	306	ALA	0	-0.011	0.000	11.008	-0.420	-0.420	0.000	0.000	0.000	0.000
306	A	307	LEU	0	-0.008	-0.015	12.137	0.318	0.318	0.000	0.000	0.000	0.000
307	A	308	GLN	0	-0.029	-0.026	15.594	0.049	0.049	0.000	0.000	0.000	0.000
308	A	309	ARG	1	0.759	0.856	9.611	26.802	26.802	0.000	0.000	0.000	0.000
309	A	310	ILE	0	-0.037	-0.003	12.540	-0.126	-0.126	0.000	0.000	0.000	0.000
310	A	311	GLY	0	0.016	0.022	14.475	0.611	0.611	0.000	0.000	0.000	0.000
311	A	312	ASP	-1	-0.839	-0.951	17.967	-12.577	-12.577	0.000	0.000	0.000	0.000
312	A	313	PRO	-1	-0.974	-0.963	17.644	-13.890	-13.890	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)