FMO DATABASE

FMODB ID: N87GQ

Calculation Name: 4X7Q-B-Xray547

Preferred Name: Serine/threonine-protein kinase PIM2

Target Type: SINGLE PROTEIN

Ligand Name: 2-(2,6-difluorophenyl)-n-{4-[(3s)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide | phosphate ion

Ligand 3-letter code: 3YR | PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4X7Q

Chain ID: B

ChEMBL ID: CHEMBL4523

UniProt ID: Q9P1W9

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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3212028.900412
FMO2-HF: Nuclear repulsion	3114606.867437
FMO2-HF: Total energy	-97422.032975
FMO2-MP2: Total energy	-97704.799604

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:27:ALA)

Summations of interaction energy for fragment #1(A:27:ALA)

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.
-144.949	-138.061	3.312	-4.599	-5.6	-0.05

Interaction energy analysis for fragmet #1(A:27:ALA)

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 : 0.920

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	29	GLU	-1	-0.921	-0.955	3.760	-37.764	-36.491	-0.002	-0.416	-0.855	0.000
4	A	30	ALA	0	-0.062	-0.029	3.256	7.353	8.395	0.038	-0.481	-0.598	-0.002
5	A	31	GLU	-1	-0.858	-0.936	2.339	-75.310	-71.565	2.967	-3.286	-3.426	-0.044
66	A	106	PHE	0	0.004	0.007	2.618	-5.211	-4.383	0.309	-0.416	-0.721	-0.004
6	A	32	TYR	0	-0.064	-0.053	5.888	10.205	10.205	0.000	0.000	0.000	0.000
7	A	33	ARG	1	0.830	0.915	7.317	32.867	32.867	0.000	0.000	0.000	0.000
8	A	34	LEU	0	0.036	0.024	10.744	1.522	1.522	0.000	0.000	0.000	0.000
9	A	35	GLY	0	-0.002	-0.007	13.210	0.333	0.333	0.000	0.000	0.000	0.000
10	A	36	PRO	0	-0.010	-0.005	16.838	-0.153	-0.153	0.000	0.000	0.000	0.000
11	A	37	LEU	0	-0.022	-0.018	19.515	-0.469	-0.469	0.000	0.000	0.000	0.000
12	A	38	LEU	0	-0.041	-0.023	20.231	0.516	0.516	0.000	0.000	0.000	0.000
13	A	39	GLY	0	0.087	0.048	21.438	0.718	0.718	0.000	0.000	0.000	0.000
14	A	40	LYS	1	0.915	0.952	21.077	12.915	12.915	0.000	0.000	0.000	0.000
15	A	41	GLY	0	0.020	0.028	22.222	0.620	0.620	0.000	0.000	0.000	0.000
16	A	42	GLY	0	0.048	0.019	23.866	-0.051	-0.051	0.000	0.000	0.000	0.000
17	A	43	PHE	0	0.006	0.023	20.878	-0.471	-0.471	0.000	0.000	0.000	0.000
18	A	44	GLY	0	0.017	0.007	18.485	-0.885	-0.885	0.000	0.000	0.000	0.000
19	A	45	THR	0	-0.064	-0.055	17.098	0.660	0.660	0.000	0.000	0.000	0.000
20	A	46	VAL	0	0.026	0.030	16.926	-1.170	-1.170	0.000	0.000	0.000	0.000
21	A	47	PHE	0	0.028	0.013	15.142	0.747	0.747	0.000	0.000	0.000	0.000
22	A	48	ALA	0	0.041	0.024	17.171	-0.190	-0.190	0.000	0.000	0.000	0.000
23	A	49	GLY	0	0.007	-0.005	14.113	-0.788	-0.788	0.000	0.000	0.000	0.000
24	A	50	HIS	0	-0.062	-0.026	13.450	2.597	2.597	0.000	0.000	0.000	0.000
25	A	51	ARG	1	0.936	0.979	9.871	23.048	23.048	0.000	0.000	0.000	0.000
26	A	52	LEU	0	-0.063	-0.050	7.941	2.974	2.974	0.000	0.000	0.000	0.000
27	A	53	THR	0	-0.015	-0.007	9.528	0.986	0.986	0.000	0.000	0.000	0.000
28	A	54	ASP	-1	-0.825	-0.925	12.147	-20.222	-20.222	0.000	0.000	0.000	0.000
29	A	55	ARG	1	0.901	0.955	14.349	20.246	20.246	0.000	0.000	0.000	0.000
30	A	56	LEU	0	0.005	0.019	14.728	1.015	1.015	0.000	0.000	0.000	0.000
31	A	57	GLN	0	0.000	-0.012	15.395	-1.364	-1.364	0.000	0.000	0.000	0.000
32	A	58	VAL	0	0.007	0.012	12.449	0.316	0.316	0.000	0.000	0.000	0.000
33	A	59	ALA	0	0.019	0.019	15.792	0.552	0.552	0.000	0.000	0.000	0.000
34	A	60	ILE	0	-0.032	-0.022	10.985	-1.056	-1.056	0.000	0.000	0.000	0.000
35	A	61	LYS	1	0.818	0.905	13.886	16.421	16.421	0.000	0.000	0.000	0.000
36	A	62	VAL	0	-0.038	-0.018	12.072	-1.753	-1.753	0.000	0.000	0.000	0.000
37	A	63	ILE	0	0.016	-0.002	13.470	1.499	1.499	0.000	0.000	0.000	0.000
38	A	64	PRO	0	-0.026	0.008	14.096	-1.204	-1.204	0.000	0.000	0.000	0.000
39	A	65	ARG	0	0.051	0.024	15.771	-1.961	-1.961	0.000	0.000	0.000	0.000
40	A	80	CYS	0	-0.032	-0.026	14.042	-0.379	-0.379	0.000	0.000	0.000	0.000
41	A	81	PRO	0	0.067	0.054	13.865	1.098	1.098	0.000	0.000	0.000	0.000
42	A	82	LEU	0	0.055	0.013	16.921	-0.291	-0.291	0.000	0.000	0.000	0.000
43	A	83	GLU	-1	-0.718	-0.856	17.745	-15.631	-15.631	0.000	0.000	0.000	0.000
44	A	84	VAL	0	0.012	0.009	13.418	0.134	0.134	0.000	0.000	0.000	0.000
45	A	85	ALA	0	-0.004	-0.005	16.230	0.169	0.169	0.000	0.000	0.000	0.000
46	A	86	LEU	0	-0.047	-0.008	19.022	0.493	0.493	0.000	0.000	0.000	0.000
47	A	87	LEU	0	0.055	0.016	17.327	0.366	0.366	0.000	0.000	0.000	0.000
48	A	88	TRP	0	-0.021	0.009	15.567	-0.079	-0.079	0.000	0.000	0.000	0.000
49	A	89	LYS	1	0.872	0.935	18.743	11.840	11.840	0.000	0.000	0.000	0.000
50	A	90	VAL	0	-0.004	0.002	22.280	0.544	0.544	0.000	0.000	0.000	0.000
51	A	91	GLY	0	0.025	0.013	20.010	0.312	0.312	0.000	0.000	0.000	0.000
52	A	92	ALA	0	-0.012	-0.011	20.934	0.044	0.044	0.000	0.000	0.000	0.000
53	A	93	GLY	0	-0.003	-0.010	21.803	0.579	0.579	0.000	0.000	0.000	0.000
54	A	94	GLY	0	-0.011	0.017	22.628	0.518	0.518	0.000	0.000	0.000	0.000
55	A	95	GLY	0	-0.028	0.009	22.071	-0.685	-0.685	0.000	0.000	0.000	0.000
56	A	96	HIS	0	0.078	0.013	24.743	0.250	0.250	0.000	0.000	0.000	0.000
57	A	97	PRO	0	-0.038	-0.016	25.660	-0.403	-0.403	0.000	0.000	0.000	0.000
58	A	98	GLY	0	0.067	0.031	26.949	-0.216	-0.216	0.000	0.000	0.000	0.000
59	A	99	VAL	0	-0.024	-0.012	22.698	0.119	0.119	0.000	0.000	0.000	0.000
60	A	100	ILE	0	-0.035	0.002	19.451	-0.181	-0.181	0.000	0.000	0.000	0.000
61	A	101	ARG	1	0.843	0.907	16.335	15.691	15.691	0.000	0.000	0.000	0.000
62	A	102	LEU	0	0.035	0.018	13.018	-0.569	-0.569	0.000	0.000	0.000	0.000
63	A	103	LEU	0	-0.111	-0.056	12.895	0.683	0.683	0.000	0.000	0.000	0.000
64	A	104	ASP	-1	-0.796	-0.880	7.315	-34.877	-34.877	0.000	0.000	0.000	0.000
65	A	105	TRP	0	-0.041	-0.023	8.147	1.814	1.814	0.000	0.000	0.000	0.000
67	A	107	GLU	-1	-0.801	-0.886	6.233	-23.273	-23.273	0.000	0.000	0.000	0.000
68	A	108	THR	0	-0.057	-0.043	6.137	-4.571	-4.571	0.000	0.000	0.000	0.000
69	A	109	GLN	0	-0.053	-0.039	8.516	1.295	1.295	0.000	0.000	0.000	0.000
70	A	110	GLU	-1	-0.921	-0.953	12.039	-16.583	-16.583	0.000	0.000	0.000	0.000
71	A	111	GLY	0	-0.030	-0.037	11.810	1.064	1.064	0.000	0.000	0.000	0.000
72	A	112	PHE	0	-0.014	0.005	9.770	-3.025	-3.025	0.000	0.000	0.000	0.000
73	A	113	MET	0	-0.037	-0.006	6.217	0.489	0.489	0.000	0.000	0.000	0.000
74	A	114	LEU	0	0.017	0.000	9.275	-1.611	-1.611	0.000	0.000	0.000	0.000
75	A	115	VAL	0	-0.023	-0.009	8.889	1.075	1.075	0.000	0.000	0.000	0.000
76	A	116	LEU	0	0.041	0.017	11.946	0.779	0.779	0.000	0.000	0.000	0.000
77	A	117	GLU	-1	-0.801	-0.896	15.525	-14.393	-14.393	0.000	0.000	0.000	0.000
78	A	118	ARG	1	0.834	0.899	17.778	16.982	16.982	0.000	0.000	0.000	0.000
79	A	119	PRO	0	-0.007	0.006	20.054	0.035	0.035	0.000	0.000	0.000	0.000
80	A	120	LEU	0	-0.029	0.009	23.122	-0.069	-0.069	0.000	0.000	0.000	0.000
81	A	121	PRO	0	-0.034	-0.036	25.250	0.194	0.194	0.000	0.000	0.000	0.000
82	A	122	ALA	0	0.019	-0.014	25.034	0.163	0.163	0.000	0.000	0.000	0.000
83	A	123	GLN	0	-0.004	0.011	27.167	-0.131	-0.131	0.000	0.000	0.000	0.000
84	A	124	ASP	-1	-0.824	-0.892	27.431	-10.905	-10.905	0.000	0.000	0.000	0.000
85	A	125	LEU	0	0.009	-0.012	29.221	0.301	0.301	0.000	0.000	0.000	0.000
86	A	126	PHE	0	0.028	0.034	31.714	0.318	0.318	0.000	0.000	0.000	0.000
87	A	127	ASP	-1	-0.868	-0.931	30.050	-10.295	-10.295	0.000	0.000	0.000	0.000
88	A	128	TYR	0	-0.105	-0.056	33.018	0.268	0.268	0.000	0.000	0.000	0.000
89	A	129	ILE	0	-0.013	-0.013	34.936	0.255	0.255	0.000	0.000	0.000	0.000
90	A	130	THR	0	-0.029	-0.010	35.653	0.310	0.310	0.000	0.000	0.000	0.000
91	A	131	GLU	-1	-0.965	-0.976	36.122	-8.407	-8.407	0.000	0.000	0.000	0.000
92	A	132	LYS	1	0.759	0.865	38.096	8.500	8.500	0.000	0.000	0.000	0.000
93	A	133	GLY	0	0.043	0.046	40.337	0.226	0.226	0.000	0.000	0.000	0.000
94	A	134	PRO	0	-0.002	-0.009	40.756	-0.178	-0.178	0.000	0.000	0.000	0.000
95	A	135	LEU	0	-0.012	-0.007	37.201	0.056	0.056	0.000	0.000	0.000	0.000
96	A	136	GLY	0	0.025	0.023	41.542	0.099	0.099	0.000	0.000	0.000	0.000
97	A	137	GLU	-1	-0.723	-0.831	43.566	-6.706	-6.706	0.000	0.000	0.000	0.000
98	A	138	GLY	0	0.002	0.018	44.833	0.021	0.021	0.000	0.000	0.000	0.000
99	A	139	PRO	0	0.001	-0.002	39.599	-0.065	-0.065	0.000	0.000	0.000	0.000
100	A	140	SER	0	0.030	-0.005	39.436	-0.235	-0.235	0.000	0.000	0.000	0.000
101	A	141	ARG	1	0.912	0.974	39.814	6.652	6.652	0.000	0.000	0.000	0.000
102	A	142	CYS	0	-0.025	-0.006	36.859	-0.099	-0.099	0.000	0.000	0.000	0.000
103	A	143	PHE	0	-0.010	-0.012	34.034	-0.198	-0.198	0.000	0.000	0.000	0.000
104	A	144	PHE	0	0.054	0.016	35.346	-0.233	-0.233	0.000	0.000	0.000	0.000
105	A	145	GLY	0	0.051	0.026	36.901	-0.090	-0.090	0.000	0.000	0.000	0.000
106	A	146	GLN	0	-0.037	-0.019	32.742	-0.299	-0.299	0.000	0.000	0.000	0.000
107	A	147	VAL	0	0.033	0.013	31.731	-0.264	-0.264	0.000	0.000	0.000	0.000
108	A	148	VAL	0	0.040	0.022	32.809	-0.187	-0.187	0.000	0.000	0.000	0.000
109	A	149	ALA	0	0.030	0.015	34.135	-0.073	-0.073	0.000	0.000	0.000	0.000
110	A	150	ALA	0	-0.029	-0.013	28.926	-0.156	-0.156	0.000	0.000	0.000	0.000
111	A	151	ILE	0	0.029	0.026	29.770	-0.299	-0.299	0.000	0.000	0.000	0.000
112	A	152	GLN	0	0.004	-0.009	31.770	-0.163	-0.163	0.000	0.000	0.000	0.000
113	A	153	HIS	0	-0.036	0.008	25.999	0.060	0.060	0.000	0.000	0.000	0.000
114	A	154	CYS	0	-0.044	-0.035	27.457	-0.312	-0.312	0.000	0.000	0.000	0.000
115	A	155	HIS	0	-0.002	-0.021	28.732	0.135	0.135	0.000	0.000	0.000	0.000
116	A	156	SER	0	-0.020	-0.016	31.345	0.159	0.159	0.000	0.000	0.000	0.000
117	A	157	ARG	1	0.767	0.894	24.768	11.341	11.341	0.000	0.000	0.000	0.000
118	A	158	GLY	0	0.009	-0.005	27.583	-0.299	-0.299	0.000	0.000	0.000	0.000
119	A	159	VAL	0	-0.062	-0.027	24.730	-0.245	-0.245	0.000	0.000	0.000	0.000
120	A	160	VAL	0	-0.033	-0.013	27.966	0.341	0.341	0.000	0.000	0.000	0.000
121	A	161	HIS	0	0.001	-0.015	25.583	0.152	0.152	0.000	0.000	0.000	0.000
122	A	162	ARG	1	0.749	0.857	27.548	10.183	10.183	0.000	0.000	0.000	0.000
123	A	163	ASP	-1	-0.753	-0.839	27.846	-10.351	-10.351	0.000	0.000	0.000	0.000
124	A	164	ILE	0	0.006	-0.003	29.643	-0.223	-0.223	0.000	0.000	0.000	0.000
125	A	165	LYS	1	0.853	0.909	28.734	10.957	10.957	0.000	0.000	0.000	0.000
126	A	166	ASP	-1	-0.760	-0.867	31.110	-9.530	-9.530	0.000	0.000	0.000	0.000
127	A	167	GLU	-1	-0.834	-0.911	28.783	-10.587	-10.587	0.000	0.000	0.000	0.000
128	A	168	ASN	0	-0.079	-0.045	26.788	-0.705	-0.705	0.000	0.000	0.000	0.000
129	A	169	ILE	0	-0.058	-0.029	27.395	-0.175	-0.175	0.000	0.000	0.000	0.000
130	A	170	LEU	0	0.016	0.003	23.437	0.008	0.008	0.000	0.000	0.000	0.000
131	A	171	ILE	0	0.016	0.000	27.367	0.220	0.220	0.000	0.000	0.000	0.000
132	A	172	ASP	-1	-0.847	-0.943	27.028	-11.554	-11.554	0.000	0.000	0.000	0.000
133	A	173	LEU	0	0.002	-0.015	28.490	0.423	0.423	0.000	0.000	0.000	0.000
134	A	174	ARG	1	0.901	0.964	27.633	11.243	11.243	0.000	0.000	0.000	0.000
135	A	175	ARG	1	0.875	0.926	28.203	10.725	10.725	0.000	0.000	0.000	0.000
136	A	176	GLY	0	0.017	0.037	31.849	0.293	0.293	0.000	0.000	0.000	0.000
137	A	177	CYS	0	-0.103	-0.061	29.694	0.219	0.219	0.000	0.000	0.000	0.000
138	A	178	ALA	0	0.059	0.040	29.853	-0.329	-0.329	0.000	0.000	0.000	0.000
139	A	179	LYS	1	0.770	0.864	23.585	12.471	12.471	0.000	0.000	0.000	0.000
140	A	180	LEU	0	0.018	0.022	26.060	-0.063	-0.063	0.000	0.000	0.000	0.000
141	A	181	ILE	0	-0.019	-0.008	22.124	-0.718	-0.718	0.000	0.000	0.000	0.000
142	A	182	ASP	-1	-0.781	-0.893	21.513	-13.136	-13.136	0.000	0.000	0.000	0.000
143	A	183	PHE	0	-0.002	-0.006	21.365	0.658	0.658	0.000	0.000	0.000	0.000
144	A	184	GLY	0	-0.005	0.000	21.059	-0.043	-0.043	0.000	0.000	0.000	0.000
145	A	185	SER	0	0.026	0.027	21.965	-0.065	-0.065	0.000	0.000	0.000	0.000
146	A	186	GLY	0	0.038	0.024	24.573	0.532	0.532	0.000	0.000	0.000	0.000
147	A	187	ALA	0	-0.007	-0.019	25.564	-0.157	-0.157	0.000	0.000	0.000	0.000
148	A	188	LEU	0	0.001	-0.010	24.876	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	189	LEU	0	-0.051	-0.004	28.107	0.222	0.222	0.000	0.000	0.000	0.000
150	A	190	HIS	1	0.785	0.895	31.559	8.921	8.921	0.000	0.000	0.000	0.000
151	A	191	ASP	-1	-0.874	-0.941	34.667	-7.984	-7.984	0.000	0.000	0.000	0.000
152	A	192	GLU	-1	-0.910	-0.945	35.438	-8.633	-8.633	0.000	0.000	0.000	0.000
153	A	193	PRO	0	-0.031	-0.026	37.056	-0.182	-0.182	0.000	0.000	0.000	0.000
154	A	194	TYR	0	-0.033	-0.037	31.072	0.001	0.001	0.000	0.000	0.000	0.000
155	A	195	THR	0	0.019	-0.005	35.256	0.075	0.075	0.000	0.000	0.000	0.000
156	A	196	ASP	-1	-0.875	-0.928	28.982	-10.599	-10.599	0.000	0.000	0.000	0.000
157	A	197	PHE	0	-0.047	-0.013	30.120	-0.288	-0.288	0.000	0.000	0.000	0.000
158	A	198	ASP	-1	-0.906	-0.955	28.686	-10.136	-10.136	0.000	0.000	0.000	0.000
159	A	199	GLY	0	0.022	0.005	28.911	-0.424	-0.424	0.000	0.000	0.000	0.000
160	A	200	THR	0	-0.029	-0.033	30.639	0.147	0.147	0.000	0.000	0.000	0.000
161	A	201	ARG	1	0.877	0.928	32.732	8.391	8.391	0.000	0.000	0.000	0.000
162	A	202	VAL	0	0.049	0.026	36.265	0.125	0.125	0.000	0.000	0.000	0.000
163	A	203	TYR	0	0.022	0.012	34.660	0.176	0.176	0.000	0.000	0.000	0.000
164	A	204	SER	0	-0.051	-0.029	35.733	-0.083	-0.083	0.000	0.000	0.000	0.000
165	A	205	PRO	0	-0.005	0.003	37.659	0.164	0.164	0.000	0.000	0.000	0.000
166	A	206	PRO	0	0.074	0.029	40.916	-0.029	-0.029	0.000	0.000	0.000	0.000
167	A	207	GLU	-1	-0.821	-0.865	41.830	-7.307	-7.307	0.000	0.000	0.000	0.000
168	A	208	TRP	0	-0.005	0.011	35.003	0.087	0.087	0.000	0.000	0.000	0.000
169	A	209	ILE	0	-0.021	-0.012	39.627	0.002	0.002	0.000	0.000	0.000	0.000
170	A	210	SER	0	-0.062	-0.052	42.253	0.120	0.120	0.000	0.000	0.000	0.000
171	A	211	ARG	1	0.863	0.916	43.855	6.602	6.602	0.000	0.000	0.000	0.000
172	A	212	HIS	0	0.018	0.030	36.386	0.131	0.131	0.000	0.000	0.000	0.000
173	A	213	GLN	0	-0.011	-0.005	39.399	-0.227	-0.227	0.000	0.000	0.000	0.000
174	A	214	TYR	0	0.039	0.020	33.511	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	215	HIS	0	0.030	0.013	37.379	-0.195	-0.195	0.000	0.000	0.000	0.000
176	A	216	ALA	0	0.068	0.032	34.667	0.018	0.018	0.000	0.000	0.000	0.000
177	A	217	LEU	0	0.011	0.027	36.018	-0.069	-0.069	0.000	0.000	0.000	0.000
178	A	218	PRO	0	0.026	0.002	38.139	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	219	ALA	0	0.027	0.031	36.741	0.103	0.103	0.000	0.000	0.000	0.000
180	A	220	THR	0	-0.010	-0.007	33.944	-0.161	-0.161	0.000	0.000	0.000	0.000
181	A	221	VAL	0	-0.013	0.000	36.089	-0.055	-0.055	0.000	0.000	0.000	0.000
182	A	222	TRP	0	0.023	0.019	39.087	0.158	0.158	0.000	0.000	0.000	0.000
183	A	223	SER	0	-0.027	-0.017	35.223	-0.041	-0.041	0.000	0.000	0.000	0.000
184	A	224	LEU	0	-0.001	-0.008	35.287	-0.064	-0.064	0.000	0.000	0.000	0.000
185	A	225	GLY	0	0.036	0.000	38.006	0.082	0.082	0.000	0.000	0.000	0.000
186	A	226	ILE	0	-0.030	-0.003	38.525	0.128	0.128	0.000	0.000	0.000	0.000
187	A	227	LEU	0	-0.011	0.003	34.405	0.025	0.025	0.000	0.000	0.000	0.000
188	A	228	LEU	0	-0.029	-0.013	37.961	0.024	0.024	0.000	0.000	0.000	0.000
189	A	229	TYR	0	0.042	-0.001	40.967	0.114	0.114	0.000	0.000	0.000	0.000
190	A	230	ASP	0	-0.024	-0.035	36.892	0.132	0.132	0.000	0.000	0.000	0.000
191	A	231	MET	0	-0.053	-0.019	37.702	-0.057	-0.057	0.000	0.000	0.000	0.000
192	A	232	VAL	0	-0.030	-0.022	40.296	0.077	0.077	0.000	0.000	0.000	0.000
193	A	233	CYS	0	-0.104	-0.047	43.980	0.232	0.232	0.000	0.000	0.000	0.000
194	A	234	GLY	0	-0.025	-0.012	41.722	0.110	0.110	0.000	0.000	0.000	0.000
195	A	235	ASP	-1	-0.849	-0.903	41.094	-7.727	-7.727	0.000	0.000	0.000	0.000
196	A	236	ILE	0	-0.015	-0.020	38.441	0.058	0.058	0.000	0.000	0.000	0.000
197	A	237	PRO	0	-0.054	-0.020	41.583	0.127	0.127	0.000	0.000	0.000	0.000
198	A	238	PHE	0	-0.019	-0.028	43.005	0.151	0.151	0.000	0.000	0.000	0.000
199	A	239	GLU	-1	-0.877	-0.927	40.030	-8.123	-8.123	0.000	0.000	0.000	0.000
200	A	240	ARG	1	0.870	0.925	41.590	6.667	6.667	0.000	0.000	0.000	0.000
201	A	241	ASP	-1	-0.787	-0.890	41.385	-7.611	-7.611	0.000	0.000	0.000	0.000
202	A	242	GLN	0	-0.024	-0.023	43.931	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	243	GLU	-1	-0.812	-0.907	45.969	-6.742	-6.742	0.000	0.000	0.000	0.000
204	A	244	ILE	0	-0.007	0.008	40.746	0.083	0.083	0.000	0.000	0.000	0.000
205	A	245	LEU	0	-0.101	-0.062	45.059	0.063	0.063	0.000	0.000	0.000	0.000
206	A	246	GLU	-1	-0.983	-0.977	47.597	-5.870	-5.870	0.000	0.000	0.000	0.000
207	A	247	ALA	0	-0.040	-0.025	47.634	0.081	0.081	0.000	0.000	0.000	0.000
208	A	248	GLU	-1	-0.897	-0.924	48.772	-5.902	-5.902	0.000	0.000	0.000	0.000
209	A	249	LEU	0	-0.010	-0.012	46.874	-0.094	-0.094	0.000	0.000	0.000	0.000
210	A	250	HIS	0	-0.036	-0.026	50.940	0.165	0.165	0.000	0.000	0.000	0.000
211	A	251	PHE	0	0.047	0.010	47.897	-0.125	-0.125	0.000	0.000	0.000	0.000
212	A	252	PRO	0	0.036	0.018	48.530	0.149	0.149	0.000	0.000	0.000	0.000
213	A	253	ALA	0	-0.016	-0.020	51.837	0.002	0.002	0.000	0.000	0.000	0.000
214	A	254	HIS	0	-0.082	-0.043	47.469	0.207	0.207	0.000	0.000	0.000	0.000
215	A	255	VAL	0	-0.017	0.002	48.404	-0.067	-0.067	0.000	0.000	0.000	0.000
216	A	256	SER	0	-0.022	-0.048	50.032	0.163	0.163	0.000	0.000	0.000	0.000
217	A	257	PRO	0	0.010	-0.021	51.719	-0.061	-0.061	0.000	0.000	0.000	0.000
218	A	258	ASP	-1	-0.889	-0.933	50.993	-6.016	-6.016	0.000	0.000	0.000	0.000
219	A	259	CYS	0	-0.017	0.007	46.035	-0.134	-0.134	0.000	0.000	0.000	0.000
220	A	260	CYS	0	-0.037	-0.014	48.075	-0.068	-0.068	0.000	0.000	0.000	0.000
221	A	261	ALA	0	-0.028	-0.006	50.189	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	262	LEU	0	0.017	0.016	43.916	-0.053	-0.053	0.000	0.000	0.000	0.000
223	A	263	ILE	0	0.033	0.016	44.455	-0.112	-0.112	0.000	0.000	0.000	0.000
224	A	264	ARG	1	0.882	0.939	46.342	6.000	6.000	0.000	0.000	0.000	0.000
225	A	265	ARG	1	0.750	0.869	47.502	6.569	6.569	0.000	0.000	0.000	0.000
226	A	266	CYS	0	-0.058	-0.038	42.472	-0.071	-0.071	0.000	0.000	0.000	0.000
227	A	267	LEU	0	-0.001	0.003	42.355	-0.121	-0.121	0.000	0.000	0.000	0.000
228	A	268	ALA	0	0.038	0.032	45.572	0.132	0.132	0.000	0.000	0.000	0.000
229	A	269	PRO	0	0.049	0.019	46.908	-0.125	-0.125	0.000	0.000	0.000	0.000
230	A	270	LYS	1	0.881	0.941	47.375	6.196	6.196	0.000	0.000	0.000	0.000
231	A	271	PRO	0	0.074	0.029	43.881	0.022	0.022	0.000	0.000	0.000	0.000
232	A	272	SER	0	-0.036	-0.022	45.242	-0.041	-0.041	0.000	0.000	0.000	0.000
233	A	273	SER	0	-0.056	-0.030	47.422	0.113	0.113	0.000	0.000	0.000	0.000
234	A	274	ARG	1	0.701	0.834	41.948	7.285	7.285	0.000	0.000	0.000	0.000
235	A	275	PRO	0	-0.011	0.023	43.891	0.011	0.011	0.000	0.000	0.000	0.000
236	A	276	SER	0	-0.022	-0.045	42.167	-0.225	-0.225	0.000	0.000	0.000	0.000
237	A	277	LEU	0	0.027	-0.017	36.044	0.040	0.040	0.000	0.000	0.000	0.000
238	A	278	GLU	-1	-0.875	-0.929	40.276	-7.553	-7.553	0.000	0.000	0.000	0.000
239	A	279	GLU	-1	-0.841	-0.907	42.713	-6.611	-6.611	0.000	0.000	0.000	0.000
240	A	280	ILE	0	0.003	0.007	40.396	0.105	0.105	0.000	0.000	0.000	0.000
241	A	281	LEU	0	-0.027	-0.022	38.479	0.043	0.043	0.000	0.000	0.000	0.000
242	A	282	LEU	0	-0.034	-0.006	42.826	0.078	0.078	0.000	0.000	0.000	0.000
243	A	283	ASP	-1	-0.789	-0.876	45.974	-6.373	-6.373	0.000	0.000	0.000	0.000
244	A	284	PRO	0	-0.005	-0.006	47.741	-0.050	-0.050	0.000	0.000	0.000	0.000
245	A	285	TRP	0	-0.013	-0.032	42.452	-0.093	-0.093	0.000	0.000	0.000	0.000
246	A	286	MET	0	-0.105	-0.052	40.710	-0.143	-0.143	0.000	0.000	0.000	0.000
247	A	287	GLN	-1	-0.982	-0.970	44.674	-6.706	-6.706	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)