FMO DATABASE

FMODB ID: 3MLVL

Calculation Name: 3TQC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-diphosphate

Ligand 3-letter code: ADP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3TQC

Chain ID: A

ChEMBL ID:

UniProt ID: Q83EV9

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	309
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4843255.854472
FMO2-HF: Nuclear repulsion	4719982.004737
FMO2-HF: Total energy	-123273.849735
FMO2-MP2: Total energy	-123642.15311

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:10:ILE)

Summations of interaction energy for fragment #1(A:10:ILE)

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.
128.051	130.394	-0.027	-1.035	-1.281	-0.001

Interaction energy analysis for fragmet #1(A:10:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.910 / q_NPA : 0.943

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	12	PRO	0	0.063	0.048	3.625	0.629	2.972	-0.027	-1.035	-1.281	-0.001
4	A	13	TYR	0	-0.003	-0.016	5.695	3.951	3.951	0.000	0.000	0.000	0.000
5	A	14	LEU	0	-0.011	-0.004	7.472	-4.200	-4.200	0.000	0.000	0.000	0.000
6	A	15	GLN	0	-0.016	-0.025	7.868	1.992	1.992	0.000	0.000	0.000	0.000
7	A	16	PHE	0	-0.006	0.007	11.185	0.389	0.389	0.000	0.000	0.000	0.000
8	A	17	ASN	0	0.076	0.042	14.514	0.830	0.830	0.000	0.000	0.000	0.000
9	A	18	ARG	1	0.834	0.859	16.514	12.722	12.722	0.000	0.000	0.000	0.000
10	A	19	GLN	0	0.007	0.007	19.614	-0.061	-0.061	0.000	0.000	0.000	0.000
11	A	20	GLN	0	-0.010	-0.007	13.585	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	21	TRP	0	-0.020	-0.028	18.416	-0.399	-0.399	0.000	0.000	0.000	0.000
13	A	22	GLY	0	0.083	0.054	19.732	0.439	0.439	0.000	0.000	0.000	0.000
14	A	23	ASN	0	-0.023	-0.024	23.046	-0.255	-0.255	0.000	0.000	0.000	0.000
15	A	24	PHE	0	0.033	0.032	15.683	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	25	ARG	1	0.846	0.927	14.872	17.209	17.209	0.000	0.000	0.000	0.000
17	A	26	LYS	1	0.910	0.969	20.614	11.142	11.142	0.000	0.000	0.000	0.000
18	A	27	ASP	0	-0.062	-0.035	24.061	0.136	0.136	0.000	0.000	0.000	0.000
19	A	28	THR	0	0.100	0.026	26.458	0.135	0.135	0.000	0.000	0.000	0.000
20	A	29	PRO	0	0.005	0.006	28.966	0.143	0.143	0.000	0.000	0.000	0.000
21	A	30	LEU	0	-0.068	-0.006	28.310	0.254	0.254	0.000	0.000	0.000	0.000
22	A	31	THR	0	0.039	0.020	31.199	-0.242	-0.242	0.000	0.000	0.000	0.000
23	A	32	LEU	0	-0.005	-0.008	34.179	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	33	THR	0	-0.012	-0.029	36.393	0.225	0.225	0.000	0.000	0.000	0.000
25	A	34	GLU	-1	-0.860	-0.940	39.654	-7.029	-7.029	0.000	0.000	0.000	0.000
26	A	35	SER	0	0.029	0.015	40.306	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	36	ASP	-1	-0.799	-0.852	35.987	-8.936	-8.936	0.000	0.000	0.000	0.000
28	A	37	LEU	0	-0.013	-0.021	38.104	-0.120	-0.120	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.883	-0.925	40.070	-7.238	-7.238	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.902	0.948	37.737	8.300	8.300	0.000	0.000	0.000	0.000
31	A	40	LEU	0	-0.065	-0.030	34.309	-0.268	-0.268	0.000	0.000	0.000	0.000
32	A	41	GLN	0	0.006	0.007	38.223	0.013	0.013	0.000	0.000	0.000	0.000
33	A	42	GLY	0	0.002	0.007	40.519	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	43	GLN	0	-0.039	-0.031	34.595	-0.401	-0.401	0.000	0.000	0.000	0.000
35	A	44	ILE	0	0.028	0.009	35.331	-0.326	-0.326	0.000	0.000	0.000	0.000
36	A	45	GLU	-1	-0.842	-0.922	36.351	-8.085	-8.085	0.000	0.000	0.000	0.000
37	A	46	ILE	0	-0.070	-0.017	33.628	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	47	VAL	0	-0.037	-0.018	30.043	-0.268	-0.268	0.000	0.000	0.000	0.000
39	A	48	SER	0	0.019	0.010	31.584	-0.307	-0.307	0.000	0.000	0.000	0.000
40	A	49	LEU	0	0.094	0.031	32.805	-0.265	-0.265	0.000	0.000	0.000	0.000
41	A	50	LYS	1	0.871	0.935	28.610	10.557	10.557	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.701	-0.829	25.890	-12.469	-12.469	0.000	0.000	0.000	0.000
43	A	52	VAL	0	0.005	0.000	28.334	-0.397	-0.397	0.000	0.000	0.000	0.000
44	A	53	THR	0	0.002	-0.014	29.847	-0.154	-0.154	0.000	0.000	0.000	0.000
45	A	54	GLU	-1	-0.825	-0.896	26.130	-11.394	-11.394	0.000	0.000	0.000	0.000
46	A	55	ILE	0	-0.048	0.000	22.819	-0.595	-0.595	0.000	0.000	0.000	0.000
47	A	56	TYR	0	0.044	0.008	25.353	-0.338	-0.338	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.023	0.041	27.349	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	58	PRO	0	-0.008	-0.013	24.342	0.011	0.011	0.000	0.000	0.000	0.000
50	A	59	LEU	0	0.018	0.018	21.514	-0.241	-0.241	0.000	0.000	0.000	0.000
51	A	60	SER	0	-0.011	-0.021	24.217	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	61	ARG	1	0.882	0.948	26.325	11.443	11.443	0.000	0.000	0.000	0.000
53	A	62	LEU	0	0.000	0.005	18.748	0.009	0.009	0.000	0.000	0.000	0.000
54	A	63	LEU	0	0.018	0.000	21.742	-0.102	-0.102	0.000	0.000	0.000	0.000
55	A	64	SER	0	0.016	0.018	23.792	0.215	0.215	0.000	0.000	0.000	0.000
56	A	65	PHE	0	0.032	0.024	22.929	0.391	0.391	0.000	0.000	0.000	0.000
57	A	66	TYR	0	0.009	0.010	16.296	0.142	0.142	0.000	0.000	0.000	0.000
58	A	67	VAL	0	-0.015	-0.004	23.158	0.242	0.242	0.000	0.000	0.000	0.000
59	A	68	THR	0	0.043	0.006	26.726	0.341	0.341	0.000	0.000	0.000	0.000
60	A	69	ALA	0	-0.010	0.005	24.106	0.291	0.291	0.000	0.000	0.000	0.000
61	A	70	ARG	1	0.864	0.932	22.645	12.304	12.304	0.000	0.000	0.000	0.000
62	A	71	GLN	0	0.004	-0.023	26.633	0.181	0.181	0.000	0.000	0.000	0.000
63	A	72	THR	0	0.003	0.000	28.505	0.323	0.323	0.000	0.000	0.000	0.000
64	A	73	LEU	0	-0.020	-0.008	24.504	0.147	0.147	0.000	0.000	0.000	0.000
65	A	74	GLN	0	-0.005	0.015	28.495	0.120	0.120	0.000	0.000	0.000	0.000
66	A	75	GLN	0	0.048	0.028	31.000	0.156	0.156	0.000	0.000	0.000	0.000
67	A	76	ALA	0	0.011	0.004	30.762	0.225	0.225	0.000	0.000	0.000	0.000
68	A	77	THR	0	-0.048	-0.055	28.692	0.159	0.159	0.000	0.000	0.000	0.000
69	A	78	TYR	0	-0.006	-0.003	31.914	0.027	0.027	0.000	0.000	0.000	0.000
70	A	79	GLN	0	0.002	0.013	35.195	0.150	0.150	0.000	0.000	0.000	0.000
71	A	80	PHE	0	-0.059	-0.027	32.953	0.163	0.163	0.000	0.000	0.000	0.000
72	A	81	LEU	0	-0.037	-0.023	32.204	0.113	0.113	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.014	0.018	36.498	0.141	0.141	0.000	0.000	0.000	0.000
74	A	83	LYS	1	0.827	0.904	36.947	7.902	7.902	0.000	0.000	0.000	0.000
75	A	84	PRO	0	0.001	-0.001	39.149	-0.104	-0.104	0.000	0.000	0.000	0.000
76	A	85	GLU	-1	-0.889	-0.930	38.020	-7.701	-7.701	0.000	0.000	0.000	0.000
77	A	86	PRO	0	0.012	-0.002	37.904	-0.137	-0.137	0.000	0.000	0.000	0.000
78	A	87	LYS	1	0.860	0.925	32.952	8.668	8.668	0.000	0.000	0.000	0.000
79	A	88	VAL	0	0.024	0.024	31.048	0.166	0.166	0.000	0.000	0.000	0.000
80	A	89	PRO	0	-0.052	-0.015	31.887	-0.241	-0.241	0.000	0.000	0.000	0.000
81	A	90	TYR	0	0.041	0.021	22.034	-0.326	-0.326	0.000	0.000	0.000	0.000
82	A	91	ILE	0	-0.019	-0.009	26.727	0.161	0.161	0.000	0.000	0.000	0.000
83	A	92	ILE	0	-0.005	-0.009	23.360	-0.616	-0.616	0.000	0.000	0.000	0.000
84	A	93	GLY	0	0.029	0.015	23.536	0.385	0.385	0.000	0.000	0.000	0.000
85	A	94	ILE	0	-0.023	-0.026	23.226	-0.478	-0.478	0.000	0.000	0.000	0.000
86	A	95	ALA	0	0.063	0.026	21.232	0.457	0.457	0.000	0.000	0.000	0.000
87	A	96	GLY	0	0.077	0.037	22.934	-0.244	-0.244	0.000	0.000	0.000	0.000
88	A	97	SER	0	0.024	0.003	23.695	0.563	0.563	0.000	0.000	0.000	0.000
89	A	98	VAL	0	0.037	0.011	26.501	0.157	0.157	0.000	0.000	0.000	0.000
90	A	99	ALA	0	-0.006	-0.014	29.394	-0.193	-0.193	0.000	0.000	0.000	0.000
91	A	100	VAL	0	-0.011	0.018	24.001	0.106	0.106	0.000	0.000	0.000	0.000
92	A	101	GLY	0	0.059	0.030	26.858	-0.237	-0.237	0.000	0.000	0.000	0.000
93	A	102	LYS	1	0.810	0.937	25.992	11.429	11.429	0.000	0.000	0.000	0.000
94	A	103	SER	0	0.041	0.019	28.274	0.137	0.137	0.000	0.000	0.000	0.000
95	A	104	THR	0	-0.010	0.003	30.798	0.155	0.155	0.000	0.000	0.000	0.000
96	A	105	THR	0	-0.015	-0.013	25.638	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	106	SER	0	-0.030	-0.026	29.121	0.076	0.076	0.000	0.000	0.000	0.000
98	A	107	ARG	1	0.935	0.963	30.420	9.158	9.158	0.000	0.000	0.000	0.000
99	A	108	VAL	0	0.019	0.007	30.653	0.132	0.132	0.000	0.000	0.000	0.000
100	A	109	LEU	0	-0.001	-0.013	25.665	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	110	LYS	1	0.861	0.917	30.167	8.523	8.523	0.000	0.000	0.000	0.000
102	A	111	ALA	0	0.008	0.025	33.237	0.173	0.173	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.015	-0.005	30.584	0.061	0.061	0.000	0.000	0.000	0.000
104	A	113	LEU	0	-0.028	-0.034	27.320	-0.119	-0.119	0.000	0.000	0.000	0.000
105	A	114	SER	0	0.004	0.011	31.449	0.116	0.116	0.000	0.000	0.000	0.000
106	A	115	ARG	1	0.745	0.835	32.623	9.538	9.538	0.000	0.000	0.000	0.000
107	A	116	TRP	0	-0.021	-0.012	30.667	0.004	0.004	0.000	0.000	0.000	0.000
108	A	117	PRO	0	0.042	0.021	34.463	0.009	0.009	0.000	0.000	0.000	0.000
109	A	118	ASP	-1	-0.868	-0.925	32.852	-8.967	-8.967	0.000	0.000	0.000	0.000
110	A	119	HIS	1	0.765	0.880	29.753	9.860	9.860	0.000	0.000	0.000	0.000
111	A	120	PRO	0	0.035	0.038	34.264	-0.188	-0.188	0.000	0.000	0.000	0.000
112	A	121	ASN	0	-0.016	-0.010	36.993	0.143	0.143	0.000	0.000	0.000	0.000
113	A	122	VAL	0	0.016	0.003	31.892	-0.258	-0.258	0.000	0.000	0.000	0.000
114	A	123	GLU	-1	-0.815	-0.903	33.980	-8.042	-8.042	0.000	0.000	0.000	0.000
115	A	124	VAL	0	-0.042	-0.023	32.199	-0.392	-0.392	0.000	0.000	0.000	0.000
116	A	125	ILE	0	0.010	0.020	32.273	0.269	0.269	0.000	0.000	0.000	0.000
117	A	126	THR	0	0.013	-0.006	31.722	-0.497	-0.497	0.000	0.000	0.000	0.000
118	A	127	THR	0	-0.017	-0.045	29.392	0.228	0.228	0.000	0.000	0.000	0.000
119	A	128	ASP	-1	-0.871	-0.909	32.501	-8.839	-8.839	0.000	0.000	0.000	0.000
120	A	129	GLY	0	0.062	0.025	35.032	0.229	0.229	0.000	0.000	0.000	0.000
121	A	130	PHE	0	-0.030	-0.024	34.673	0.215	0.215	0.000	0.000	0.000	0.000
122	A	131	LEU	0	-0.011	0.005	34.921	-0.122	-0.122	0.000	0.000	0.000	0.000
123	A	132	TYR	0	-0.082	-0.036	37.427	0.321	0.321	0.000	0.000	0.000	0.000
124	A	133	SER	0	0.028	0.004	40.434	-0.072	-0.072	0.000	0.000	0.000	0.000
125	A	134	ASN	0	0.080	0.014	43.316	-0.213	-0.213	0.000	0.000	0.000	0.000
126	A	135	ALA	0	0.041	0.024	44.724	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	136	LYS	1	0.886	0.949	43.300	7.270	7.270	0.000	0.000	0.000	0.000
128	A	137	LEU	0	0.000	-0.007	39.004	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	138	GLU	-1	-0.925	-0.969	42.769	-6.795	-6.795	0.000	0.000	0.000	0.000
130	A	139	LYS	1	0.956	0.989	45.655	6.500	6.500	0.000	0.000	0.000	0.000
131	A	140	GLN	0	-0.047	-0.024	42.243	0.186	0.186	0.000	0.000	0.000	0.000
132	A	141	GLY	0	0.045	0.035	42.419	-0.147	-0.147	0.000	0.000	0.000	0.000
133	A	142	LEU	0	-0.026	-0.024	37.721	-0.164	-0.164	0.000	0.000	0.000	0.000
134	A	143	MET	0	0.001	0.015	39.356	-0.262	-0.262	0.000	0.000	0.000	0.000
135	A	144	LYS	1	0.900	0.952	39.280	7.588	7.588	0.000	0.000	0.000	0.000
136	A	145	ARG	1	0.873	0.922	32.085	9.346	9.346	0.000	0.000	0.000	0.000
137	A	146	LYS	1	0.849	0.931	35.216	7.707	7.707	0.000	0.000	0.000	0.000
138	A	147	GLY	0	-0.007	-0.003	32.687	-0.142	-0.142	0.000	0.000	0.000	0.000
139	A	148	PHE	0	-0.008	0.016	30.632	-0.444	-0.444	0.000	0.000	0.000	0.000
140	A	149	PRO	0	0.015	0.016	28.096	0.291	0.291	0.000	0.000	0.000	0.000
141	A	150	GLU	-1	-0.793	-0.893	30.811	-9.381	-9.381	0.000	0.000	0.000	0.000
142	A	151	SER	0	-0.053	-0.033	34.080	0.334	0.334	0.000	0.000	0.000	0.000
143	A	152	TYR	0	0.018	-0.005	31.065	0.065	0.065	0.000	0.000	0.000	0.000
144	A	153	ASP	-1	-0.870	-0.932	35.069	-7.910	-7.910	0.000	0.000	0.000	0.000
145	A	154	MET	0	0.008	-0.010	29.365	-0.067	-0.067	0.000	0.000	0.000	0.000
146	A	155	PRO	0	-0.003	-0.002	33.834	-0.093	-0.093	0.000	0.000	0.000	0.000
147	A	156	SER	0	-0.020	0.006	36.250	0.040	0.040	0.000	0.000	0.000	0.000
148	A	157	LEU	0	0.030	0.011	30.281	0.011	0.011	0.000	0.000	0.000	0.000
149	A	158	LEU	0	-0.005	-0.009	29.116	-0.062	-0.062	0.000	0.000	0.000	0.000
150	A	159	ARG	1	0.934	0.972	32.741	7.826	7.826	0.000	0.000	0.000	0.000
151	A	160	VAL	0	-0.016	-0.002	34.702	0.107	0.107	0.000	0.000	0.000	0.000
152	A	161	LEU	0	0.006	-0.002	28.860	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	162	ASN	0	0.034	0.018	32.389	-0.215	-0.215	0.000	0.000	0.000	0.000
154	A	163	ALA	0	-0.013	0.010	33.530	0.074	0.074	0.000	0.000	0.000	0.000
155	A	164	ILE	0	-0.022	-0.019	32.982	0.080	0.080	0.000	0.000	0.000	0.000
156	A	165	LYS	1	0.827	0.884	27.229	10.673	10.673	0.000	0.000	0.000	0.000
157	A	166	SER	0	-0.010	-0.005	32.602	-0.047	-0.047	0.000	0.000	0.000	0.000
158	A	167	GLY	0	0.011	0.012	35.718	0.202	0.202	0.000	0.000	0.000	0.000
159	A	168	GLN	0	-0.050	-0.015	37.540	0.123	0.123	0.000	0.000	0.000	0.000
160	A	169	ARG	1	0.896	0.936	39.495	7.310	7.310	0.000	0.000	0.000	0.000
161	A	170	ASN	0	-0.033	-0.043	42.181	0.033	0.033	0.000	0.000	0.000	0.000
162	A	171	VAL	0	-0.018	0.007	37.666	0.124	0.124	0.000	0.000	0.000	0.000
163	A	172	ARG	1	0.937	0.973	40.336	6.630	6.630	0.000	0.000	0.000	0.000
164	A	173	ILE	0	-0.011	-0.007	36.507	-0.156	-0.156	0.000	0.000	0.000	0.000
165	A	174	PRO	0	-0.032	-0.008	38.713	0.190	0.190	0.000	0.000	0.000	0.000
166	A	175	VAL	0	0.058	0.036	39.599	-0.202	-0.202	0.000	0.000	0.000	0.000
167	A	176	TYR	0	-0.012	0.010	38.574	0.206	0.206	0.000	0.000	0.000	0.000
168	A	177	SER	0	-0.009	0.003	40.856	-0.090	-0.090	0.000	0.000	0.000	0.000
169	A	178	HIS	0	-0.034	-0.050	36.105	0.114	0.114	0.000	0.000	0.000	0.000
170	A	179	HIS	0	-0.057	-0.028	41.440	-0.143	-0.143	0.000	0.000	0.000	0.000
171	A	180	TYR	0	0.034	-0.001	45.094	0.067	0.067	0.000	0.000	0.000	0.000
172	A	181	TYR	0	0.011	0.016	39.509	-0.080	-0.080	0.000	0.000	0.000	0.000
173	A	182	ASP	-1	-0.760	-0.882	43.126	-7.152	-7.152	0.000	0.000	0.000	0.000
174	A	183	ILE	0	-0.048	-0.016	39.733	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	184	VAL	0	-0.002	0.004	43.564	0.191	0.191	0.000	0.000	0.000	0.000
176	A	185	ARG	1	0.966	0.968	46.298	6.185	6.185	0.000	0.000	0.000	0.000
177	A	186	GLY	0	-0.033	-0.021	47.692	0.110	0.110	0.000	0.000	0.000	0.000
178	A	187	GLN	0	0.012	0.023	45.807	0.095	0.095	0.000	0.000	0.000	0.000
179	A	188	TYR	0	-0.045	-0.043	43.113	-0.073	-0.073	0.000	0.000	0.000	0.000
180	A	189	GLU	-1	-0.865	-0.913	39.612	-7.839	-7.839	0.000	0.000	0.000	0.000
181	A	190	ILE	0	-0.047	-0.035	41.776	0.011	0.011	0.000	0.000	0.000	0.000
182	A	191	VAL	0	0.020	0.014	35.510	-0.077	-0.077	0.000	0.000	0.000	0.000
183	A	192	ASP	-1	-0.798	-0.894	38.962	-7.263	-7.263	0.000	0.000	0.000	0.000
184	A	193	GLN	0	-0.087	-0.047	36.160	-0.088	-0.088	0.000	0.000	0.000	0.000
185	A	194	PRO	0	0.017	0.024	34.539	0.061	0.061	0.000	0.000	0.000	0.000
186	A	195	ASP	-1	-0.810	-0.905	33.641	-8.682	-8.682	0.000	0.000	0.000	0.000
187	A	196	ILE	0	-0.045	-0.025	28.777	-0.353	-0.353	0.000	0.000	0.000	0.000
188	A	197	VAL	0	0.013	0.011	30.178	0.321	0.321	0.000	0.000	0.000	0.000
189	A	198	ILE	0	-0.016	-0.003	27.796	-0.489	-0.489	0.000	0.000	0.000	0.000
190	A	199	LEU	0	0.005	0.002	26.999	0.340	0.340	0.000	0.000	0.000	0.000
191	A	200	GLU	-1	-0.812	-0.903	27.032	-10.638	-10.638	0.000	0.000	0.000	0.000
192	A	201	GLY	0	0.063	0.004	27.217	0.425	0.425	0.000	0.000	0.000	0.000
193	A	202	LEU	0	-0.092	-0.042	26.355	-0.476	-0.476	0.000	0.000	0.000	0.000
194	A	203	ASN	0	0.085	0.050	25.433	-0.570	-0.570	0.000	0.000	0.000	0.000
195	A	204	ILE	0	-0.028	0.010	23.207	-0.134	-0.134	0.000	0.000	0.000	0.000
196	A	205	LEU	0	0.005	0.006	18.302	-0.172	-0.172	0.000	0.000	0.000	0.000
197	A	206	GLN	0	-0.002	0.006	20.981	-0.191	-0.191	0.000	0.000	0.000	0.000
198	A	207	THR	0	-0.016	-0.004	21.867	0.045	0.045	0.000	0.000	0.000	0.000
199	A	208	GLY	0	0.016	0.015	24.571	0.275	0.275	0.000	0.000	0.000	0.000
200	A	209	VAL	0	-0.004	-0.005	28.158	-0.146	-0.146	0.000	0.000	0.000	0.000
201	A	210	ARG	1	0.887	0.932	26.894	10.795	10.795	0.000	0.000	0.000	0.000
202	A	211	LYS	1	0.968	0.982	31.686	8.240	8.240	0.000	0.000	0.000	0.000
203	A	212	THR	0	0.046	0.017	34.867	0.140	0.140	0.000	0.000	0.000	0.000
204	A	213	LEU	0	0.037	0.020	30.096	-0.220	-0.220	0.000	0.000	0.000	0.000
205	A	214	GLN	0	0.025	0.012	31.939	-0.207	-0.207	0.000	0.000	0.000	0.000
206	A	215	GLN	0	-0.021	0.015	33.269	0.177	0.177	0.000	0.000	0.000	0.000
207	A	216	LEU	0	0.047	0.017	31.768	-0.320	-0.320	0.000	0.000	0.000	0.000
208	A	217	GLN	0	-0.082	-0.051	27.483	-0.086	-0.086	0.000	0.000	0.000	0.000
209	A	218	VAL	0	0.048	0.034	27.040	-0.078	-0.078	0.000	0.000	0.000	0.000
210	A	219	PHE	0	-0.012	-0.025	22.490	0.228	0.228	0.000	0.000	0.000	0.000
211	A	220	VAL	0	0.015	0.006	25.634	0.126	0.126	0.000	0.000	0.000	0.000
212	A	221	SER	0	0.010	-0.016	20.860	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	222	ASP	-1	-0.846	-0.894	22.874	-12.620	-12.620	0.000	0.000	0.000	0.000
214	A	223	PHE	0	0.005	0.007	24.571	0.306	0.306	0.000	0.000	0.000	0.000
215	A	224	PHE	0	-0.049	-0.027	20.098	0.171	0.171	0.000	0.000	0.000	0.000
216	A	225	ASP	-1	-0.772	-0.860	22.426	-11.845	-11.845	0.000	0.000	0.000	0.000
217	A	226	PHE	0	-0.061	-0.040	18.113	-0.769	-0.769	0.000	0.000	0.000	0.000
218	A	227	SER	0	0.012	0.006	18.651	0.387	0.387	0.000	0.000	0.000	0.000
219	A	228	LEU	0	0.011	0.009	18.536	-0.879	-0.879	0.000	0.000	0.000	0.000
220	A	229	PHE	0	0.004	-0.004	17.923	0.485	0.485	0.000	0.000	0.000	0.000
221	A	230	VAL	0	-0.020	-0.010	19.585	-0.590	-0.590	0.000	0.000	0.000	0.000
222	A	231	ASP	-1	-0.830	-0.929	16.938	-17.764	-17.764	0.000	0.000	0.000	0.000
223	A	232	ALA	0	0.061	0.022	20.124	0.179	0.179	0.000	0.000	0.000	0.000
224	A	233	GLN	0	0.038	0.028	20.822	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	234	ALA	0	0.055	0.006	22.089	0.626	0.626	0.000	0.000	0.000	0.000
226	A	235	GLN	0	-0.040	-0.020	24.793	0.055	0.055	0.000	0.000	0.000	0.000
227	A	236	VAL	0	0.026	0.027	25.074	0.447	0.447	0.000	0.000	0.000	0.000
228	A	237	ILE	0	-0.017	-0.003	23.832	0.419	0.419	0.000	0.000	0.000	0.000
229	A	238	GLN	0	0.014	0.026	28.069	0.678	0.678	0.000	0.000	0.000	0.000
230	A	239	LYS	1	0.902	0.934	30.613	9.472	9.472	0.000	0.000	0.000	0.000
231	A	240	TRP	0	0.006	-0.005	25.142	0.151	0.151	0.000	0.000	0.000	0.000
232	A	241	TYR	0	-0.031	-0.024	32.135	0.186	0.186	0.000	0.000	0.000	0.000
233	A	242	ILE	0	0.015	0.006	33.861	0.258	0.258	0.000	0.000	0.000	0.000
234	A	243	ASP	-1	-0.803	-0.880	35.172	-8.713	-8.713	0.000	0.000	0.000	0.000
235	A	244	ARG	1	0.916	0.977	34.728	9.339	9.339	0.000	0.000	0.000	0.000
236	A	245	VAL	0	0.005	0.018	37.505	0.215	0.215	0.000	0.000	0.000	0.000
237	A	246	LEU	0	0.022	0.003	39.905	0.215	0.215	0.000	0.000	0.000	0.000
238	A	247	SER	0	-0.108	-0.064	40.018	0.193	0.193	0.000	0.000	0.000	0.000
239	A	248	PHE	0	0.001	-0.022	39.058	0.105	0.105	0.000	0.000	0.000	0.000
240	A	249	TRP	0	-0.019	0.006	43.597	0.106	0.106	0.000	0.000	0.000	0.000
241	A	250	ARG	1	0.887	0.939	41.660	7.615	7.615	0.000	0.000	0.000	0.000
242	A	251	THR	0	-0.051	-0.014	44.953	0.178	0.178	0.000	0.000	0.000	0.000
243	A	252	THR	0	0.048	0.017	44.666	0.117	0.117	0.000	0.000	0.000	0.000
244	A	253	PHE	0	0.010	-0.014	42.557	0.044	0.044	0.000	0.000	0.000	0.000
245	A	254	LYS	1	0.976	0.993	48.388	6.370	6.370	0.000	0.000	0.000	0.000
246	A	255	ASP	-1	-0.820	-0.891	51.082	-6.040	-6.040	0.000	0.000	0.000	0.000
247	A	256	PRO	0	0.007	-0.007	52.283	-0.097	-0.097	0.000	0.000	0.000	0.000
248	A	257	HIS	0	-0.013	0.002	53.135	-0.032	-0.032	0.000	0.000	0.000	0.000
249	A	258	SER	0	-0.062	-0.015	47.521	-0.147	-0.147	0.000	0.000	0.000	0.000
250	A	259	TYR	0	0.024	-0.001	45.201	0.072	0.072	0.000	0.000	0.000	0.000
251	A	260	PHE	0	-0.026	-0.027	42.042	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	261	HIS	0	-0.018	0.006	47.170	0.080	0.080	0.000	0.000	0.000	0.000
253	A	262	TYR	0	0.036	0.013	45.456	0.005	0.005	0.000	0.000	0.000	0.000
254	A	263	LEU	0	-0.026	-0.015	44.064	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	264	THR	0	-0.060	-0.032	48.316	0.014	0.014	0.000	0.000	0.000	0.000
256	A	265	GLN	0	-0.027	-0.010	50.695	0.033	0.033	0.000	0.000	0.000	0.000
257	A	266	MET	0	-0.044	0.002	48.039	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	267	SER	0	0.004	-0.031	49.283	-0.060	-0.060	0.000	0.000	0.000	0.000
259	A	268	GLU	-1	-0.826	-0.917	44.012	-7.364	-7.364	0.000	0.000	0.000	0.000
260	A	269	THR	0	0.010	-0.009	44.143	-0.220	-0.220	0.000	0.000	0.000	0.000
261	A	270	GLU	-1	-0.807	-0.867	43.949	-6.643	-6.643	0.000	0.000	0.000	0.000
262	A	271	VAL	0	0.013	0.012	42.963	-0.168	-0.168	0.000	0.000	0.000	0.000
263	A	272	ALA	0	0.003	-0.002	40.179	-0.230	-0.230	0.000	0.000	0.000	0.000
264	A	273	ALA	0	-0.012	-0.005	39.578	-0.272	-0.272	0.000	0.000	0.000	0.000
265	A	274	PHE	0	0.040	0.018	40.372	-0.178	-0.178	0.000	0.000	0.000	0.000
266	A	275	ALA	0	-0.017	-0.013	38.100	-0.192	-0.192	0.000	0.000	0.000	0.000
267	A	276	LYS	1	0.878	0.920	34.021	8.942	8.942	0.000	0.000	0.000	0.000
268	A	277	HIS	0	-0.039	-0.014	35.788	-0.239	-0.239	0.000	0.000	0.000	0.000
269	A	278	VAL	0	0.051	0.017	36.694	-0.228	-0.228	0.000	0.000	0.000	0.000
270	A	279	TRP	0	-0.051	-0.028	27.676	-0.265	-0.265	0.000	0.000	0.000	0.000
271	A	280	ASN	0	-0.056	-0.043	31.814	-0.221	-0.221	0.000	0.000	0.000	0.000
272	A	281	GLU	-1	-0.846	-0.914	32.491	-8.696	-8.696	0.000	0.000	0.000	0.000
273	A	282	ILE	0	-0.003	0.019	34.059	-0.060	-0.060	0.000	0.000	0.000	0.000
274	A	283	ASN	0	-0.028	-0.025	31.072	-0.402	-0.402	0.000	0.000	0.000	0.000
275	A	284	LYS	1	0.941	0.970	27.022	10.862	10.862	0.000	0.000	0.000	0.000
276	A	285	VAL	0	0.023	0.020	27.285	-0.532	-0.532	0.000	0.000	0.000	0.000
277	A	286	ASN	0	0.056	0.022	27.693	-0.587	-0.587	0.000	0.000	0.000	0.000
278	A	287	LEU	0	-0.037	-0.024	23.219	-0.417	-0.417	0.000	0.000	0.000	0.000
279	A	288	MET	0	-0.040	-0.029	22.817	-0.911	-0.911	0.000	0.000	0.000	0.000
280	A	289	GLU	-1	-0.861	-0.933	23.031	-11.365	-11.365	0.000	0.000	0.000	0.000
281	A	290	ASN	0	-0.032	-0.032	24.257	-0.380	-0.380	0.000	0.000	0.000	0.000
282	A	291	ILE	0	-0.064	-0.009	22.470	-0.108	-0.108	0.000	0.000	0.000	0.000
283	A	292	LEU	0	-0.006	-0.020	18.101	-0.650	-0.650	0.000	0.000	0.000	0.000
284	A	293	PRO	0	-0.025	0.000	17.934	-1.181	-1.181	0.000	0.000	0.000	0.000
285	A	294	TYR	0	0.027	0.011	17.113	-0.784	-0.784	0.000	0.000	0.000	0.000
286	A	295	LYS	1	0.867	0.942	14.432	19.813	19.813	0.000	0.000	0.000	0.000
287	A	296	ASN	0	-0.035	-0.032	11.016	0.653	0.653	0.000	0.000	0.000	0.000
288	A	297	ARG	1	0.845	0.911	12.299	14.290	14.290	0.000	0.000	0.000	0.000
289	A	298	ALA	0	-0.016	0.018	14.951	0.357	0.357	0.000	0.000	0.000	0.000
290	A	299	GLN	0	0.042	0.034	13.958	-1.624	-1.624	0.000	0.000	0.000	0.000
291	A	300	LEU	0	-0.022	-0.007	14.575	-0.938	-0.938	0.000	0.000	0.000	0.000
292	A	301	ILE	0	-0.029	-0.001	12.892	0.969	0.969	0.000	0.000	0.000	0.000
293	A	302	LEU	0	0.034	0.006	16.347	-0.538	-0.538	0.000	0.000	0.000	0.000
294	A	303	GLU	-1	-0.771	-0.866	14.564	-20.284	-20.284	0.000	0.000	0.000	0.000
295	A	304	LYS	1	0.793	0.888	18.399	12.361	12.361	0.000	0.000	0.000	0.000
296	A	305	ALA	0	0.005	0.015	21.858	-0.241	-0.241	0.000	0.000	0.000	0.000
297	A	306	ALA	0	0.027	-0.022	23.505	0.307	0.307	0.000	0.000	0.000	0.000
298	A	307	ASP	-1	-0.813	-0.872	26.839	-11.276	-11.276	0.000	0.000	0.000	0.000
299	A	308	HIS	0	-0.012	0.000	26.690	-0.031	-0.031	0.000	0.000	0.000	0.000
300	A	309	SER	0	-0.004	-0.012	25.179	-0.430	-0.430	0.000	0.000	0.000	0.000
301	A	310	ILE	0	-0.031	-0.028	20.152	-0.621	-0.621	0.000	0.000	0.000	0.000
302	A	311	GLN	0	-0.004	0.000	19.766	0.425	0.425	0.000	0.000	0.000	0.000
303	A	312	LYS	1	0.795	0.878	12.101	21.593	21.593	0.000	0.000	0.000	0.000
304	A	313	VAL	0	-0.020	0.005	15.456	0.634	0.634	0.000	0.000	0.000	0.000
305	A	314	TYR	0	-0.055	-0.032	9.562	-2.546	-2.546	0.000	0.000	0.000	0.000
306	A	315	LEU	0	0.012	0.002	12.402	1.569	1.569	0.000	0.000	0.000	0.000
307	A	316	ARG	1	0.871	0.945	9.313	22.536	22.536	0.000	0.000	0.000	0.000
308	A	317	LYS	1	0.829	0.906	5.100	42.515	42.515	0.000	0.000	0.000	0.000
309	A	318	ILE	-1	-0.903	-0.934	10.643	-20.108	-20.108	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ILE)