FMO DATABASE

FMODB ID: 9RZV2

Calculation Name: 3TQL-A-Xray547

Preferred Name:

Target Type:

Ligand Name: imidazole

Ligand 3-letter code: IMD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3TQL

Chain ID: A

ChEMBL ID:

UniProt ID: Q83E49

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	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2640735.458599
FMO2-HF: Nuclear repulsion	2554523.06624
FMO2-HF: Total energy	-86212.392359
FMO2-MP2: Total energy	-86465.497931

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:40:THR)

Summations of interaction energy for fragment #1(A:40: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.
92.351	100.381	4.585	-4.646	-7.969	-0.022

Interaction energy analysis for fragmet #1(A:40:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.804 / q_NPA : 0.877

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	42	THR	0	0.010	0.024	3.656	10.264	12.333	-0.007	-0.972	-1.090	-0.006
4	A	43	ILE	0	-0.028	-0.011	2.043	-7.232	-6.165	1.807	-0.850	-2.023	-0.006
39	A	78	MET	0	-0.106	-0.054	2.938	-4.206	-3.364	0.178	-0.328	-0.693	-0.003
40	A	79	GLN	0	-0.030	-0.012	2.959	-18.189	-16.616	0.079	-0.907	-0.745	-0.009
41	A	80	ALA	0	-0.039	-0.009	2.366	-5.913	-5.386	0.542	-0.418	-0.650	-0.006
42	A	81	VAL	0	0.022	0.017	4.383	9.223	9.401	-0.001	-0.033	-0.145	0.000
201	A	241	LEU	0	-0.017	-0.002	3.360	-5.477	-4.992	0.010	-0.097	-0.399	-0.001
202	A	242	LEU	0	0.036	0.026	4.618	-0.976	-0.960	-0.001	-0.002	-0.012	0.000
204	A	244	LYS	1	0.855	0.925	2.459	45.691	46.964	1.978	-1.039	-2.212	0.009
5	A	44	LYS	1	0.874	0.927	5.422	28.825	28.825	0.000	0.000	0.000	0.000
6	A	45	PHE	0	0.032	0.000	7.015	0.690	0.690	0.000	0.000	0.000	0.000
7	A	46	ALA	0	-0.017	-0.004	11.139	1.273	1.273	0.000	0.000	0.000	0.000
8	A	47	THR	0	-0.012	-0.037	14.806	0.030	0.030	0.000	0.000	0.000	0.000
9	A	48	GLU	-1	-0.756	-0.855	17.938	-12.013	-12.013	0.000	0.000	0.000	0.000
10	A	49	ALA	0	-0.032	-0.010	21.303	0.036	0.036	0.000	0.000	0.000	0.000
11	A	50	THR	0	-0.051	-0.071	22.730	0.299	0.299	0.000	0.000	0.000	0.000
12	A	51	TYR	0	-0.020	0.021	23.840	0.336	0.336	0.000	0.000	0.000	0.000
13	A	52	PRO	0	0.042	0.044	24.826	-0.513	-0.513	0.000	0.000	0.000	0.000
14	A	53	PRO	0	0.067	0.024	25.470	0.304	0.304	0.000	0.000	0.000	0.000
15	A	54	TYR	0	-0.024	-0.024	21.295	-0.562	-0.562	0.000	0.000	0.000	0.000
16	A	55	VAL	0	-0.046	-0.026	18.821	-1.042	-1.042	0.000	0.000	0.000	0.000
17	A	56	TYR	0	-0.065	-0.036	21.719	0.596	0.596	0.000	0.000	0.000	0.000
18	A	57	MET	0	0.006	0.011	22.808	-0.867	-0.867	0.000	0.000	0.000	0.000
19	A	58	GLY	0	0.036	0.025	24.032	0.533	0.533	0.000	0.000	0.000	0.000
20	A	59	PRO	0	0.021	-0.005	25.582	0.146	0.146	0.000	0.000	0.000	0.000
21	A	60	SER	0	-0.023	-0.019	25.265	-0.401	-0.401	0.000	0.000	0.000	0.000
22	A	61	GLY	0	0.005	0.024	25.240	-0.156	-0.156	0.000	0.000	0.000	0.000
23	A	62	GLN	0	-0.074	-0.029	20.737	-1.290	-1.290	0.000	0.000	0.000	0.000
24	A	63	VAL	0	-0.018	-0.013	18.143	0.432	0.432	0.000	0.000	0.000	0.000
25	A	64	GLU	-1	-0.851	-0.927	18.901	-14.098	-14.098	0.000	0.000	0.000	0.000
26	A	65	GLY	0	0.081	0.035	20.729	0.033	0.033	0.000	0.000	0.000	0.000
27	A	66	PHE	0	0.019	0.015	19.344	-1.058	-1.058	0.000	0.000	0.000	0.000
28	A	67	GLY	0	-0.026	-0.032	16.946	-0.894	-0.894	0.000	0.000	0.000	0.000
29	A	68	ALA	0	0.003	0.003	15.191	-1.542	-1.542	0.000	0.000	0.000	0.000
30	A	69	ASP	-1	-0.792	-0.872	14.621	-17.865	-17.865	0.000	0.000	0.000	0.000
31	A	70	ILE	0	-0.004	0.006	13.356	-1.367	-1.367	0.000	0.000	0.000	0.000
32	A	71	VAL	0	-0.002	0.003	9.960	-2.036	-2.036	0.000	0.000	0.000	0.000
33	A	72	LYS	1	0.950	0.975	9.717	15.681	15.681	0.000	0.000	0.000	0.000
34	A	73	ALA	0	-0.005	0.011	10.504	-1.793	-1.793	0.000	0.000	0.000	0.000
35	A	74	VAL	0	0.003	-0.012	7.978	-1.733	-1.733	0.000	0.000	0.000	0.000
36	A	75	CYS	0	-0.056	-0.041	5.606	-10.763	-10.763	0.000	0.000	0.000	0.000
37	A	76	LYS	1	1.018	1.014	6.006	17.110	17.110	0.000	0.000	0.000	0.000
38	A	77	GLN	0	-0.035	-0.010	8.050	0.957	0.957	0.000	0.000	0.000	0.000
43	A	83	THR	0	-0.003	0.007	8.559	3.643	3.643	0.000	0.000	0.000	0.000
44	A	84	ILE	0	0.005	0.002	11.506	-1.120	-1.120	0.000	0.000	0.000	0.000
45	A	85	SER	0	-0.022	-0.007	14.259	1.355	1.355	0.000	0.000	0.000	0.000
46	A	86	ASN	0	0.060	0.025	16.480	-0.127	-0.127	0.000	0.000	0.000	0.000
47	A	87	GLN	0	-0.040	-0.036	18.204	0.086	0.086	0.000	0.000	0.000	0.000
48	A	88	PRO	0	0.069	0.039	21.036	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	89	TRP	0	0.022	0.015	21.637	-0.437	-0.437	0.000	0.000	0.000	0.000
50	A	90	ASP	-1	-0.840	-0.916	22.399	-11.732	-11.732	0.000	0.000	0.000	0.000
51	A	91	SER	0	-0.064	-0.045	22.001	-0.196	-0.196	0.000	0.000	0.000	0.000
52	A	92	LEU	0	0.004	0.021	17.689	-0.734	-0.734	0.000	0.000	0.000	0.000
53	A	93	ILE	0	0.056	0.017	17.470	-0.850	-0.850	0.000	0.000	0.000	0.000
54	A	94	PRO	0	0.008	0.003	18.062	-0.575	-0.575	0.000	0.000	0.000	0.000
55	A	95	SER	0	-0.005	-0.009	16.674	-0.290	-0.290	0.000	0.000	0.000	0.000
56	A	96	LEU	0	-0.048	-0.001	11.750	-0.727	-0.727	0.000	0.000	0.000	0.000
57	A	97	LYS	1	0.831	0.892	13.617	13.269	13.269	0.000	0.000	0.000	0.000
58	A	98	LEU	0	0.003	0.003	15.698	-0.110	-0.110	0.000	0.000	0.000	0.000
59	A	99	GLY	0	0.006	0.022	11.829	-0.092	-0.092	0.000	0.000	0.000	0.000
60	A	100	LYS	1	0.898	0.971	11.893	15.338	15.338	0.000	0.000	0.000	0.000
61	A	101	PHE	0	-0.037	-0.039	11.143	-0.125	-0.125	0.000	0.000	0.000	0.000
62	A	102	ASP	-1	-0.796	-0.885	6.506	-36.604	-36.604	0.000	0.000	0.000	0.000
63	A	103	ALA	0	-0.015	-0.026	8.545	0.291	0.291	0.000	0.000	0.000	0.000
64	A	104	LEU	0	-0.052	-0.012	10.268	1.197	1.197	0.000	0.000	0.000	0.000
65	A	105	PHE	0	0.044	0.008	13.707	-0.576	-0.576	0.000	0.000	0.000	0.000
66	A	106	GLY	0	0.046	0.039	15.618	0.643	0.643	0.000	0.000	0.000	0.000
67	A	107	GLY	0	0.045	0.016	18.994	0.596	0.596	0.000	0.000	0.000	0.000
68	A	108	MET	0	-0.067	-0.016	17.308	0.437	0.437	0.000	0.000	0.000	0.000
69	A	109	ASN	0	0.022	0.007	20.181	-0.751	-0.751	0.000	0.000	0.000	0.000
70	A	110	ILE	0	-0.001	0.021	18.376	0.059	0.059	0.000	0.000	0.000	0.000
71	A	111	THR	0	0.025	-0.001	21.459	0.495	0.495	0.000	0.000	0.000	0.000
72	A	112	THR	0	0.047	0.002	23.079	-0.479	-0.479	0.000	0.000	0.000	0.000
73	A	113	ALA	0	0.027	0.029	24.859	0.014	0.014	0.000	0.000	0.000	0.000
74	A	114	ARG	1	0.961	0.973	20.645	12.942	12.942	0.000	0.000	0.000	0.000
75	A	115	GLN	0	0.033	0.004	19.390	0.019	0.019	0.000	0.000	0.000	0.000
76	A	116	LYS	1	0.899	0.954	20.187	11.342	11.342	0.000	0.000	0.000	0.000
77	A	117	GLU	-1	-0.860	-0.912	20.268	-13.029	-13.029	0.000	0.000	0.000	0.000
78	A	118	VAL	0	-0.056	-0.031	15.382	-0.543	-0.543	0.000	0.000	0.000	0.000
79	A	119	ASP	-1	-0.798	-0.878	13.039	-17.260	-17.260	0.000	0.000	0.000	0.000
80	A	120	PHE	0	-0.004	-0.034	13.919	-0.562	-0.562	0.000	0.000	0.000	0.000
81	A	121	THR	0	-0.024	-0.013	10.839	-0.067	-0.067	0.000	0.000	0.000	0.000
82	A	122	ASP	-1	-0.887	-0.942	13.463	-17.988	-17.988	0.000	0.000	0.000	0.000
83	A	123	PRO	0	-0.013	0.005	15.849	-0.951	-0.951	0.000	0.000	0.000	0.000
84	A	124	TYR	0	0.000	-0.010	15.788	-0.199	-0.199	0.000	0.000	0.000	0.000
85	A	125	TYR	0	0.053	0.040	17.913	0.041	0.041	0.000	0.000	0.000	0.000
86	A	126	THR	0	0.024	0.020	21.506	-0.254	-0.254	0.000	0.000	0.000	0.000
87	A	127	ASN	0	0.008	0.012	24.421	-0.499	-0.499	0.000	0.000	0.000	0.000
88	A	128	SER	0	0.000	-0.010	25.813	0.432	0.432	0.000	0.000	0.000	0.000
89	A	129	VAL	0	0.019	0.013	27.465	0.002	0.002	0.000	0.000	0.000	0.000
90	A	130	SER	0	-0.035	-0.029	29.488	-0.191	-0.191	0.000	0.000	0.000	0.000
91	A	131	PHE	0	0.036	0.028	31.184	0.290	0.290	0.000	0.000	0.000	0.000
92	A	132	ILE	0	-0.034	-0.017	32.642	-0.343	-0.343	0.000	0.000	0.000	0.000
93	A	133	ALA	0	0.091	0.036	35.107	0.304	0.304	0.000	0.000	0.000	0.000
94	A	134	ASP	-1	-0.783	-0.896	36.152	-8.285	-8.285	0.000	0.000	0.000	0.000
95	A	135	LYS	1	0.900	0.952	33.078	9.383	9.383	0.000	0.000	0.000	0.000
96	A	136	ASN	0	-0.092	-0.032	35.879	-0.127	-0.127	0.000	0.000	0.000	0.000
97	A	137	THR	0	-0.008	-0.008	38.282	0.136	0.136	0.000	0.000	0.000	0.000
98	A	138	PRO	0	-0.031	-0.002	33.749	-0.091	-0.091	0.000	0.000	0.000	0.000
99	A	139	LEU	0	0.031	0.012	35.154	0.184	0.184	0.000	0.000	0.000	0.000
100	A	140	THR	0	0.016	0.007	34.204	-0.360	-0.360	0.000	0.000	0.000	0.000
101	A	141	LEU	0	0.000	0.011	31.725	0.270	0.270	0.000	0.000	0.000	0.000
102	A	142	SER	0	0.042	0.000	34.809	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	143	LYS	1	0.896	0.928	36.930	7.650	7.650	0.000	0.000	0.000	0.000
104	A	144	GLN	0	-0.016	-0.010	39.878	0.277	0.277	0.000	0.000	0.000	0.000
105	A	145	GLY	0	-0.008	-0.005	38.229	0.131	0.131	0.000	0.000	0.000	0.000
106	A	146	LEU	0	-0.003	0.003	37.541	0.006	0.006	0.000	0.000	0.000	0.000
107	A	147	LYS	1	0.955	0.980	40.980	7.021	7.021	0.000	0.000	0.000	0.000
108	A	148	GLY	0	-0.025	-0.011	44.449	0.032	0.032	0.000	0.000	0.000	0.000
109	A	149	LYS	1	0.852	0.952	41.481	7.566	7.566	0.000	0.000	0.000	0.000
110	A	150	ILE	0	0.019	0.011	44.620	0.031	0.031	0.000	0.000	0.000	0.000
111	A	151	ILE	0	-0.031	-0.019	39.811	-0.188	-0.188	0.000	0.000	0.000	0.000
112	A	152	GLY	0	0.038	0.023	42.272	0.165	0.165	0.000	0.000	0.000	0.000
113	A	153	VAL	0	-0.026	-0.017	40.171	-0.264	-0.264	0.000	0.000	0.000	0.000
114	A	154	GLN	0	0.029	0.010	41.564	0.024	0.024	0.000	0.000	0.000	0.000
115	A	155	GLY	0	0.004	0.001	43.280	-0.101	-0.101	0.000	0.000	0.000	0.000
116	A	156	GLY	0	0.002	-0.005	45.598	0.014	0.014	0.000	0.000	0.000	0.000
117	A	157	THR	0	-0.022	-0.009	40.078	-0.142	-0.142	0.000	0.000	0.000	0.000
118	A	158	THR	0	0.044	0.005	36.167	0.110	0.110	0.000	0.000	0.000	0.000
119	A	159	PHE	0	0.020	0.013	33.503	-0.124	-0.124	0.000	0.000	0.000	0.000
120	A	160	ASP	-1	-0.733	-0.843	38.401	-7.124	-7.124	0.000	0.000	0.000	0.000
121	A	161	SER	0	-0.013	0.008	40.670	0.144	0.144	0.000	0.000	0.000	0.000
122	A	162	TYR	0	0.075	0.041	32.979	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	163	LEU	0	-0.033	0.002	38.578	-0.078	-0.078	0.000	0.000	0.000	0.000
124	A	164	GLN	0	-0.037	-0.037	40.501	0.222	0.222	0.000	0.000	0.000	0.000
125	A	165	ASP	-1	-0.818	-0.877	39.946	-7.631	-7.631	0.000	0.000	0.000	0.000
126	A	166	SER	0	-0.105	-0.071	36.701	-0.089	-0.089	0.000	0.000	0.000	0.000
127	A	167	PHE	0	-0.028	-0.029	35.902	-0.113	-0.113	0.000	0.000	0.000	0.000
128	A	168	GLY	0	0.053	0.039	41.049	0.141	0.141	0.000	0.000	0.000	0.000
129	A	169	ASN	0	-0.021	-0.030	44.614	-0.046	-0.046	0.000	0.000	0.000	0.000
130	A	170	SER	0	-0.062	-0.015	43.252	0.090	0.090	0.000	0.000	0.000	0.000
131	A	171	ILE	0	-0.021	-0.001	41.254	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	172	THR	0	0.009	0.012	45.039	0.164	0.164	0.000	0.000	0.000	0.000
133	A	173	ILE	0	-0.027	-0.009	43.846	-0.101	-0.101	0.000	0.000	0.000	0.000
134	A	174	GLN	0	0.001	-0.003	45.977	0.238	0.238	0.000	0.000	0.000	0.000
135	A	175	ARG	1	0.830	0.883	45.767	6.690	6.690	0.000	0.000	0.000	0.000
136	A	176	TYR	0	-0.059	-0.047	45.304	0.100	0.100	0.000	0.000	0.000	0.000
137	A	177	PRO	0	0.029	0.010	46.608	-0.104	-0.104	0.000	0.000	0.000	0.000
138	A	178	SER	0	-0.038	-0.030	44.328	-0.150	-0.150	0.000	0.000	0.000	0.000
139	A	179	GLU	-1	-0.802	-0.917	37.800	-8.491	-8.491	0.000	0.000	0.000	0.000
140	A	180	GLU	-1	-0.855	-0.903	41.732	-7.181	-7.181	0.000	0.000	0.000	0.000
141	A	181	ASP	-1	-0.813	-0.896	43.396	-6.668	-6.668	0.000	0.000	0.000	0.000
142	A	182	ALA	0	0.015	0.003	42.340	0.045	0.045	0.000	0.000	0.000	0.000
143	A	183	LEU	0	-0.020	-0.005	38.258	-0.095	-0.095	0.000	0.000	0.000	0.000
144	A	184	MET	0	0.019	0.026	42.291	-0.043	-0.043	0.000	0.000	0.000	0.000
145	A	185	ASP	-1	-0.795	-0.853	45.711	-6.515	-6.515	0.000	0.000	0.000	0.000
146	A	186	LEU	0	-0.036	-0.004	38.639	0.000	0.000	0.000	0.000	0.000	0.000
147	A	187	THR	0	-0.101	-0.065	40.670	0.031	0.031	0.000	0.000	0.000	0.000
148	A	188	SER	0	-0.050	-0.050	43.362	0.132	0.132	0.000	0.000	0.000	0.000
149	A	189	GLY	0	0.008	0.012	45.547	0.143	0.143	0.000	0.000	0.000	0.000
150	A	190	ARG	1	0.886	0.946	46.767	6.402	6.402	0.000	0.000	0.000	0.000
151	A	191	VAL	0	-0.038	-0.016	42.931	0.051	0.051	0.000	0.000	0.000	0.000
152	A	192	ASP	-1	-0.824	-0.908	41.776	-7.386	-7.386	0.000	0.000	0.000	0.000
153	A	193	ALA	0	-0.036	-0.037	37.876	-0.238	-0.238	0.000	0.000	0.000	0.000
154	A	194	VAL	0	-0.004	0.016	38.238	0.200	0.200	0.000	0.000	0.000	0.000
155	A	195	VAL	0	-0.032	-0.018	35.270	-0.325	-0.325	0.000	0.000	0.000	0.000
156	A	196	GLY	0	0.056	0.013	35.458	0.283	0.283	0.000	0.000	0.000	0.000
157	A	197	ASP	-1	-0.863	-0.945	32.314	-10.110	-10.110	0.000	0.000	0.000	0.000
158	A	198	THR	0	-0.022	-0.008	28.440	-0.115	-0.115	0.000	0.000	0.000	0.000
159	A	199	PRO	0	-0.084	-0.052	28.683	-0.082	-0.082	0.000	0.000	0.000	0.000
160	A	200	LEU	0	0.051	0.036	31.016	0.056	0.056	0.000	0.000	0.000	0.000
161	A	201	ILE	0	0.056	0.043	34.231	0.124	0.124	0.000	0.000	0.000	0.000
162	A	202	LYS	1	0.900	0.952	26.239	11.677	11.677	0.000	0.000	0.000	0.000
163	A	203	GLN	0	-0.066	-0.026	32.729	0.230	0.230	0.000	0.000	0.000	0.000
164	A	204	TRP	0	0.039	-0.005	34.533	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	205	LEU	0	0.014	0.004	34.578	0.166	0.166	0.000	0.000	0.000	0.000
166	A	206	LYS	1	0.803	0.893	29.796	10.242	10.242	0.000	0.000	0.000	0.000
167	A	207	GLN	0	-0.044	-0.030	35.742	0.142	0.142	0.000	0.000	0.000	0.000
168	A	208	ASN	0	-0.005	0.006	38.874	0.310	0.310	0.000	0.000	0.000	0.000
169	A	209	GLY	0	-0.012	0.005	38.705	0.112	0.112	0.000	0.000	0.000	0.000
170	A	210	ARG	1	0.794	0.868	38.700	7.508	7.508	0.000	0.000	0.000	0.000
171	A	211	ARG	1	0.931	0.945	34.410	8.742	8.742	0.000	0.000	0.000	0.000
172	A	212	GLU	-1	-0.811	-0.863	35.058	-7.972	-7.972	0.000	0.000	0.000	0.000
173	A	213	TYR	0	0.006	-0.007	36.005	-0.107	-0.107	0.000	0.000	0.000	0.000
174	A	214	VAL	0	-0.036	-0.018	31.169	-0.300	-0.300	0.000	0.000	0.000	0.000
175	A	215	LEU	0	-0.015	-0.011	27.850	0.147	0.147	0.000	0.000	0.000	0.000
176	A	216	ILE	0	0.015	0.011	29.668	-0.279	-0.279	0.000	0.000	0.000	0.000
177	A	217	GLY	0	-0.002	-0.008	27.457	0.161	0.161	0.000	0.000	0.000	0.000
178	A	218	LYS	1	0.877	0.944	28.543	9.582	9.582	0.000	0.000	0.000	0.000
179	A	219	PRO	0	-0.011	0.000	26.620	0.034	0.034	0.000	0.000	0.000	0.000
180	A	220	VAL	0	-0.014	0.005	28.619	0.467	0.467	0.000	0.000	0.000	0.000
181	A	221	ASN	0	-0.011	-0.014	29.660	-0.551	-0.551	0.000	0.000	0.000	0.000
182	A	222	ASP	-1	-0.809	-0.895	31.542	-8.577	-8.577	0.000	0.000	0.000	0.000
183	A	223	PRO	0	0.023	-0.009	32.496	-0.151	-0.151	0.000	0.000	0.000	0.000
184	A	224	ASN	0	-0.047	-0.018	33.531	-0.069	-0.069	0.000	0.000	0.000	0.000
185	A	225	TYR	0	-0.047	-0.055	33.645	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	226	PHE	0	-0.059	-0.010	28.940	-0.366	-0.366	0.000	0.000	0.000	0.000
187	A	227	GLY	0	0.016	0.008	27.545	0.178	0.178	0.000	0.000	0.000	0.000
188	A	228	LYS	1	0.858	0.916	22.500	12.144	12.144	0.000	0.000	0.000	0.000
189	A	229	GLY	0	0.073	0.046	22.238	-0.586	-0.586	0.000	0.000	0.000	0.000
190	A	230	VAL	0	-0.051	-0.023	19.430	0.093	0.093	0.000	0.000	0.000	0.000
191	A	231	GLY	0	0.018	0.003	16.731	-0.361	-0.361	0.000	0.000	0.000	0.000
192	A	232	ILE	0	-0.032	-0.015	10.599	0.283	0.283	0.000	0.000	0.000	0.000
193	A	233	ALA	0	-0.018	0.001	13.387	0.110	0.110	0.000	0.000	0.000	0.000
194	A	234	VAL	0	0.029	0.000	8.337	-1.848	-1.848	0.000	0.000	0.000	0.000
195	A	235	LYS	1	0.916	0.950	10.905	20.756	20.756	0.000	0.000	0.000	0.000
196	A	236	LYS	1	0.840	0.916	11.788	14.609	14.609	0.000	0.000	0.000	0.000
197	A	237	GLY	0	0.045	0.029	13.159	0.229	0.229	0.000	0.000	0.000	0.000
198	A	238	ASN	0	-0.011	0.006	6.098	-1.809	-1.809	0.000	0.000	0.000	0.000
199	A	239	GLN	0	0.042	-0.004	8.083	-2.438	-2.438	0.000	0.000	0.000	0.000
200	A	240	ALA	0	0.019	0.015	5.513	-0.924	-0.924	0.000	0.000	0.000	0.000
203	A	243	LEU	0	0.034	0.016	7.954	0.232	0.232	0.000	0.000	0.000	0.000
205	A	245	LEU	0	0.053	0.019	6.300	0.469	0.469	0.000	0.000	0.000	0.000
206	A	246	ASN	0	0.071	0.042	8.220	1.012	1.012	0.000	0.000	0.000	0.000
207	A	247	LYS	1	0.951	0.977	8.214	31.153	31.153	0.000	0.000	0.000	0.000
208	A	248	ALA	0	0.000	0.015	7.241	1.381	1.381	0.000	0.000	0.000	0.000
209	A	249	LEU	0	0.016	-0.007	9.341	2.059	2.059	0.000	0.000	0.000	0.000
210	A	250	ALA	0	-0.014	-0.006	12.639	1.642	1.642	0.000	0.000	0.000	0.000
211	A	251	ALA	0	0.000	0.002	11.452	1.250	1.250	0.000	0.000	0.000	0.000
212	A	252	ILE	0	-0.010	-0.012	11.972	1.242	1.242	0.000	0.000	0.000	0.000
213	A	253	LYS	1	0.840	0.917	14.693	18.714	18.714	0.000	0.000	0.000	0.000
214	A	254	ALA	0	-0.014	0.003	16.811	0.936	0.936	0.000	0.000	0.000	0.000
215	A	255	ASN	0	-0.004	-0.005	14.139	1.222	1.222	0.000	0.000	0.000	0.000
216	A	256	GLY	0	0.048	0.035	18.392	0.389	0.389	0.000	0.000	0.000	0.000
217	A	257	VAL	0	-0.013	-0.011	14.815	0.334	0.334	0.000	0.000	0.000	0.000
218	A	258	TYR	0	-0.059	-0.063	16.691	0.383	0.383	0.000	0.000	0.000	0.000
219	A	259	ALA	0	0.034	0.017	18.070	0.422	0.422	0.000	0.000	0.000	0.000
220	A	260	ALA	0	0.019	0.013	20.468	0.541	0.541	0.000	0.000	0.000	0.000
221	A	261	ILE	0	-0.055	-0.029	16.077	0.203	0.203	0.000	0.000	0.000	0.000
222	A	262	VAL	0	-0.018	-0.023	20.312	0.300	0.300	0.000	0.000	0.000	0.000
223	A	263	GLN	0	-0.026	-0.009	22.703	0.447	0.447	0.000	0.000	0.000	0.000
224	A	264	LYS	1	0.836	0.915	20.002	15.370	15.370	0.000	0.000	0.000	0.000
225	A	265	TYR	0	-0.081	-0.066	20.818	0.326	0.326	0.000	0.000	0.000	0.000
226	A	266	PHE	-1	-0.903	-0.936	22.936	-10.836	-10.836	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:THR)