FMO DATABASE

FMODB ID: QKQ3Y

Calculation Name: 2DR3-D-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-diphosphate

Ligand 3-letter code: ADP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DR3

Chain ID: D

ChEMBL ID:

UniProt ID: O58022

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	242
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3156398.427843
FMO2-HF: Nuclear repulsion	3062254.605901
FMO2-HF: Total energy	-94143.821942
FMO2-MP2: Total energy	-94419.326205

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:THR)

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

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.
81.342	86.495	1.8	-2.356	-4.595	-0.024

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.911

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	ARG	1	0.824	0.901	2.556	41.254	44.130	0.951	-1.597	-2.230	-0.019
4	A	5	VAL	0	0.007	0.007	5.305	2.748	2.802	-0.001	-0.002	-0.050	0.000
20	A	21	PRO	0	-0.047	-0.021	2.638	-3.811	-3.240	0.317	-0.197	-0.691	-0.001
21	A	22	GLU	-1	-0.851	-0.922	2.408	-36.481	-35.571	0.510	-0.427	-0.993	-0.004
22	A	23	ARG	1	0.874	0.945	3.091	37.544	38.075	0.025	-0.108	-0.448	0.000
213	A	214	GLY	0	0.034	0.012	4.447	-2.135	-2.052	-0.001	-0.007	-0.074	0.000
214	A	215	THR	0	-0.056	-0.050	4.435	-9.135	-9.007	-0.001	-0.018	-0.109	0.000
5	A	6	LYS	1	0.885	0.942	7.913	31.352	31.352	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.007	-0.035	11.127	1.876	1.876	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.022	0.011	13.473	1.213	1.213	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.041	-0.005	16.232	1.058	1.058	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.011	0.002	17.654	-0.793	-0.793	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.088	0.038	18.664	0.514	0.514	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.012	-0.010	13.979	-0.684	-0.684	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.763	-0.863	12.012	-25.033	-25.033	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.830	-0.919	11.811	-20.745	-20.745	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.014	0.002	13.823	-0.816	-0.816	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.040	-0.026	9.657	-0.316	-0.316	0.000	0.000	0.000	0.000
16	A	17	HIS	0	-0.013	0.014	8.963	-4.662	-4.662	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.049	0.023	8.310	-3.744	-3.744	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.035	0.034	8.981	-0.733	-0.733	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.029	0.015	7.182	-3.358	-3.358	0.000	0.000	0.000	0.000
23	A	24	ASN	0	-0.051	-0.018	6.047	1.642	1.642	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.028	0.019	7.645	1.133	1.133	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.009	-0.014	10.614	-0.250	-0.250	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.009	0.005	12.905	0.852	0.852	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.001	0.017	16.555	-0.243	-0.243	0.000	0.000	0.000	0.000
28	A	29	SER	0	0.035	0.013	18.575	0.784	0.784	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.089	0.028	21.858	-0.221	-0.221	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.045	0.051	25.227	0.090	0.090	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.045	0.026	28.273	-0.353	-0.353	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.058	0.025	30.853	0.007	0.007	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.035	-0.025	25.942	-0.154	-0.154	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.069	0.026	25.845	-0.220	-0.220	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.807	0.903	22.215	11.251	11.251	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.053	0.026	21.703	-0.596	-0.596	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.040	0.031	22.912	-0.372	-0.372	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.023	0.006	15.946	-0.484	-0.484	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.013	-0.035	18.190	-0.971	-0.971	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.033	0.014	18.781	-0.434	-0.434	0.000	0.000	0.000	0.000
41	A	42	GLN	0	0.027	0.034	19.909	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.036	-0.025	11.354	-0.679	-0.679	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.025	-0.001	15.692	-0.953	-0.953	0.000	0.000	0.000	0.000
44	A	45	TRP	0	0.034	0.031	17.748	-0.296	-0.296	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.036	-0.045	16.671	0.722	0.722	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.018	-0.009	14.791	-0.759	-0.759	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.006	0.005	15.691	-0.169	-0.169	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.941	0.970	19.024	13.464	13.464	0.000	0.000	0.000	0.000
49	A	50	MET	0	-0.101	-0.026	11.302	-0.131	-0.131	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.032	0.025	15.977	-0.450	-0.450	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.864	-0.926	10.943	-25.408	-25.408	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.000	0.004	14.910	0.442	0.442	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.017	0.009	15.833	-1.011	-1.011	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.004	-0.004	17.668	0.719	0.719	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.014	-0.039	19.002	-0.587	-0.587	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.025	-0.020	20.871	0.508	0.508	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.024	0.014	23.263	-0.252	-0.252	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.039	-0.032	24.770	0.174	0.174	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.729	-0.820	27.479	-10.060	-10.060	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.949	-0.973	29.716	-9.410	-9.410	0.000	0.000	0.000	0.000
61	A	62	HIS	0	0.040	0.029	30.355	-0.277	-0.277	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.002	-0.021	28.520	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.018	0.002	30.157	-0.158	-0.158	0.000	0.000	0.000	0.000
64	A	65	GLN	0	0.023	0.019	33.027	0.004	0.004	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.035	0.013	26.390	-0.129	-0.129	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.728	0.797	28.733	9.704	9.704	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.013	-0.005	29.894	0.016	0.016	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.013	-0.002	29.559	0.029	0.029	0.000	0.000	0.000	0.000
69	A	70	MET	0	-0.048	-0.023	22.871	-0.210	-0.210	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.018	0.007	27.909	-0.091	-0.091	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.038	-0.007	30.650	0.028	0.028	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.047	-0.015	27.359	0.107	0.107	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.002	0.003	28.229	-0.263	-0.263	0.000	0.000	0.000	0.000
74	A	75	TRP	0	-0.119	-0.071	24.098	-0.483	-0.483	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.800	-0.914	26.893	-9.742	-9.742	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.007	-0.012	24.173	-0.252	-0.252	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.981	1.005	26.614	8.723	8.723	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.007	-0.009	27.985	0.002	0.002	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.016	-0.020	22.683	-0.286	-0.286	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.862	-0.897	25.077	-10.782	-10.782	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.892	-0.935	26.929	-9.306	-9.306	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.844	0.909	25.098	11.581	11.581	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.023	0.026	24.925	-0.263	-0.263	0.000	0.000	0.000	0.000
84	A	85	MET	0	-0.041	-0.024	20.986	-0.405	-0.405	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.028	-0.010	20.354	-0.819	-0.819	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.014	0.017	21.923	0.502	0.502	0.000	0.000	0.000	0.000
87	A	88	MET	0	-0.023	0.010	22.807	-0.333	-0.333	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.032	-0.021	23.773	0.254	0.254	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.747	-0.843	26.286	-9.330	-9.330	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.030	-0.025	27.173	0.065	0.065	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.025	0.023	29.201	0.055	0.055	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.032	-0.060	31.717	0.275	0.275	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.027	-0.013	32.982	0.208	0.208	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.036	-0.010	33.536	0.077	0.077	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.054	-0.020	34.349	0.151	0.151	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.006	0.005	37.713	0.255	0.255	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.943	0.961	38.369	7.238	7.238	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.001	0.008	40.096	0.147	0.147	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.917	0.964	39.121	6.628	6.628	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.835	-0.920	37.398	-7.488	-7.488	0.000	0.000	0.000	0.000
101	A	102	TYR	0	-0.061	-0.030	35.363	-0.132	-0.132	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.736	-0.858	30.616	-9.681	-9.681	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.847	0.945	27.669	10.488	10.488	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.076	-0.065	25.840	-0.114	-0.114	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.011	0.005	29.098	-0.050	-0.050	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.063	-0.016	27.479	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	108	HIS	1	0.875	0.918	30.743	8.889	8.889	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.798	-0.881	32.985	-8.291	-8.291	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.008	0.001	28.685	-0.387	-0.387	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.097	-0.059	31.189	-0.119	-0.119	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.887	-0.952	30.362	-9.501	-9.501	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.037	-0.025	23.747	-0.112	-0.112	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.940	0.963	25.771	9.602	9.602	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.696	-0.839	26.989	-9.522	-9.522	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.055	0.023	21.790	-0.296	-0.296	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.036	-0.028	21.557	-0.508	-0.508	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.975	-0.975	23.357	-10.343	-10.343	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.043	0.014	25.433	-0.233	-0.233	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.010	0.006	18.803	-0.284	-0.284	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.941	0.950	18.777	13.297	13.297	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.070	-0.020	21.800	-0.112	-0.112	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.062	0.030	22.314	-0.145	-0.145	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.073	-0.061	16.756	-0.339	-0.339	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.827	0.909	18.907	11.571	11.571	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.758	-0.845	21.416	-11.181	-11.181	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.009	0.031	19.337	0.148	0.148	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.008	-0.014	17.349	-0.282	-0.282	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.010	0.012	15.889	-1.067	-1.067	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.864	0.919	10.927	19.640	19.640	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.719	0.851	11.230	19.951	19.951	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.020	0.010	13.511	1.135	1.135	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.014	0.001	15.416	-0.827	-0.827	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.016	-0.003	18.211	0.472	0.472	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.769	-0.864	20.647	-12.310	-12.310	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.005	-0.012	23.391	0.356	0.356	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.004	-0.023	20.207	0.164	0.164	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.006	-0.003	22.872	0.048	0.048	0.000	0.000	0.000	0.000
138	A	139	THR	0	0.010	-0.018	25.697	0.348	0.348	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.018	0.008	23.266	0.235	0.235	0.000	0.000	0.000	0.000
140	A	141	TYR	0	-0.007	-0.039	22.775	0.008	0.008	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.005	0.015	28.281	0.159	0.159	0.000	0.000	0.000	0.000
142	A	143	ASN	0	0.036	0.015	30.435	0.132	0.132	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.851	0.947	29.377	9.832	9.832	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.068	0.033	28.997	-0.310	-0.310	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.001	0.000	28.026	-0.373	-0.373	0.000	0.000	0.000	0.000
146	A	147	MET	0	0.013	0.012	27.734	-0.245	-0.245	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.050	0.046	24.500	-0.464	-0.464	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.982	0.981	21.553	12.102	12.102	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.095	-0.054	21.357	-0.481	-0.481	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.075	0.038	22.038	-0.449	-0.449	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.014	0.014	17.287	-0.580	-0.580	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.033	-0.027	16.490	-0.857	-0.857	0.000	0.000	0.000	0.000
153	A	154	GLN	0	-0.050	-0.019	17.767	-0.581	-0.581	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.076	0.041	18.064	-0.322	-0.322	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.836	0.914	11.339	20.554	20.554	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.876	0.930	13.245	13.796	13.796	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.020	0.001	14.629	-0.393	-0.393	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.036	0.029	13.120	-0.150	-0.150	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.023	0.004	9.763	-1.017	-1.017	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.030	-0.023	10.262	-1.352	-1.352	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.009	-0.010	12.751	0.559	0.559	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.041	-0.023	9.120	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	164	CYS	0	-0.017	0.012	9.711	-0.702	-0.702	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.004	-0.013	7.368	-2.263	-2.263	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.008	-0.007	9.494	1.770	1.770	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.025	-0.001	12.492	-0.813	-0.813	0.000	0.000	0.000	0.000
167	A	168	PHE	0	-0.018	-0.015	15.176	0.720	0.720	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.041	0.024	17.874	-0.243	-0.243	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.053	-0.055	20.909	0.467	0.467	0.000	0.000	0.000	0.000
170	A	171	GLN	0	-0.040	-0.037	22.776	0.068	0.068	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.012	-0.004	25.423	0.061	0.061	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.051	0.015	28.154	0.053	0.053	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.032	0.002	30.943	-0.280	-0.280	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.017	0.014	32.444	0.215	0.215	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.851	-0.891	28.324	-10.001	-10.001	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.926	0.958	28.202	9.834	9.834	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.004	0.005	25.297	-0.403	-0.403	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.014	-0.016	20.675	-0.126	-0.126	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.017	0.009	22.622	-0.191	-0.191	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.002	0.029	23.895	0.355	0.355	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.017	-0.012	23.742	-0.559	-0.559	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.001	0.001	22.407	0.141	0.141	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.021	0.015	20.228	-0.773	-0.773	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.780	-0.900	18.603	-13.491	-13.491	0.000	0.000	0.000	0.000
185	A	186	HIS	0	0.006	0.001	17.636	-1.253	-1.253	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.003	0.000	16.138	-0.952	-0.952	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.037	0.030	13.867	-1.107	-1.107	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.791	-0.886	8.863	-23.764	-23.764	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.023	-0.010	10.980	-0.912	-0.912	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.076	-0.026	12.023	1.018	1.018	0.000	0.000	0.000	0.000
191	A	192	ILE	0	0.006	-0.001	13.564	-0.434	-0.434	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.766	0.858	17.249	12.267	12.267	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.022	-0.003	20.441	-0.291	-0.291	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.808	-0.891	23.199	-11.677	-11.677	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.004	-0.019	26.524	-0.167	-0.167	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.861	-0.907	29.355	-10.291	-10.291	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.909	-0.947	32.278	-7.921	-7.921	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.082	-0.059	32.198	-0.097	-0.097	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.911	-0.961	36.656	-8.053	-8.053	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.013	0.023	40.046	0.115	0.115	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.913	-0.953	35.835	-8.702	-8.702	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.017	-0.015	34.342	-0.213	-0.213	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.931	0.975	31.291	8.852	8.852	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.891	0.955	27.404	10.206	10.206	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.004	-0.013	25.245	-0.120	-0.120	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.015	0.030	17.547	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	208	ILE	0	0.002	-0.011	19.697	0.053	0.053	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.005	0.009	13.120	-0.110	-0.110	0.000	0.000	0.000	0.000
209	A	210	TRP	0	0.028	0.015	16.571	-0.218	-0.218	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.789	0.897	12.927	18.217	18.217	0.000	0.000	0.000	0.000
211	A	212	MET	0	0.030	0.023	8.098	-0.351	-0.351	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.838	0.931	8.116	20.565	20.565	0.000	0.000	0.000	0.000
215	A	216	SER	0	0.019	0.018	6.868	2.557	2.557	0.000	0.000	0.000	0.000
216	A	217	HIS	1	0.877	0.942	9.692	19.666	19.666	0.000	0.000	0.000	0.000
217	A	218	SER	0	0.013	-0.018	12.403	1.011	1.011	0.000	0.000	0.000	0.000
218	A	219	MET	0	-0.030	-0.003	16.101	-0.565	-0.565	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.939	0.964	18.404	13.728	13.728	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.845	0.909	20.241	11.586	11.586	0.000	0.000	0.000	0.000
221	A	222	HIS	0	0.044	0.053	19.605	-0.200	-0.200	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.011	0.006	23.114	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.055	-0.038	23.570	-0.544	-0.544	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.784	-0.856	25.612	-10.232	-10.232	0.000	0.000	0.000	0.000
225	A	226	ILE	0	-0.059	-0.056	26.243	-0.548	-0.548	0.000	0.000	0.000	0.000
226	A	227	THR	0	-0.027	-0.017	27.545	0.389	0.389	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.853	-0.939	29.113	-9.997	-9.997	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.982	0.992	26.470	10.656	10.656	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.016	0.014	24.471	-0.540	-0.540	0.000	0.000	0.000	0.000
230	A	231	ILE	0	-0.064	-0.028	21.903	0.328	0.328	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.035	0.021	22.879	-0.526	-0.526	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.029	-0.018	19.991	0.399	0.399	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.017	-0.033	22.193	-0.368	-0.368	0.000	0.000	0.000	0.000
234	A	235	PRO	0	-0.010	-0.005	18.833	0.173	0.173	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.901	-0.940	20.834	-13.770	-13.770	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.889	0.951	23.982	11.413	11.413	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.019	-0.026	23.824	-0.483	-0.483	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.014	0.007	26.121	0.430	0.430	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.948	0.965	27.876	10.122	10.122	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.883	0.909	27.778	11.092	11.092	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.024	0.021	31.643	0.217	0.217	0.000	0.000	0.000	0.000
242	A	243	LYS	0	-0.019	0.011	29.721	-0.859	-0.859	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:2:THR)