FMO DATABASE

FMODB ID: 9RVK2

Calculation Name: 4CRS-A-Xray547

Preferred Name: Protein kinase N2

Target Type: SINGLE PROTEIN

Ligand Name: phosphothiophosphoric acid-adenylate ester | phosphothreonine | phosphoserine

Ligand 3-letter code: AGS | TPO | SEP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4CRS

Chain ID: A

ChEMBL ID: CHEMBL3032

UniProt ID: Q16513

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	341
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5705334.111611
FMO2-HF: Nuclear repulsion	5564619.382618
FMO2-HF: Total energy	-140714.728993
FMO2-MP2: Total energy	-141117.427124

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:644:SER)

Summations of interaction energy for fragment #1(A:644:SER)

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.
-120.155	-118.612	-0.015	-0.726	-0.802	-0.001

Interaction energy analysis for fragmet #1(A:644:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.831 / q_NPA : 0.902

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	646	SER	0	0.023	0.006	3.884	-3.364	-1.915	-0.014	-0.716	-0.719	-0.001
7	A	650	PHE	0	-0.089	-0.035	4.774	-2.987	-2.893	-0.001	-0.010	-0.083	0.000
4	A	647	GLN	0	0.034	0.006	6.740	0.083	0.083	0.000	0.000	0.000	0.000
5	A	648	GLN	0	0.041	0.020	9.790	-1.696	-1.696	0.000	0.000	0.000	0.000
6	A	649	ARG	1	0.956	0.975	7.761	26.045	26.045	0.000	0.000	0.000	0.000
8	A	651	GLN	0	0.036	0.006	6.395	4.871	4.871	0.000	0.000	0.000	0.000
9	A	652	PHE	0	0.030	0.013	7.652	-1.544	-1.544	0.000	0.000	0.000	0.000
10	A	653	ASN	0	-0.024	-0.009	10.428	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	654	LEU	0	0.006	0.005	12.457	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	655	GLN	0	0.037	0.009	15.962	0.581	0.581	0.000	0.000	0.000	0.000
13	A	656	ASP	-1	-0.839	-0.901	17.059	-13.803	-13.803	0.000	0.000	0.000	0.000
14	A	657	PHE	0	-0.018	-0.007	17.384	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	658	ARG	1	0.755	0.856	11.866	18.693	18.693	0.000	0.000	0.000	0.000
16	A	659	CYS	0	-0.026	-0.009	13.592	0.940	0.940	0.000	0.000	0.000	0.000
17	A	660	CYS	0	-0.110	-0.064	12.217	-1.413	-1.413	0.000	0.000	0.000	0.000
18	A	661	ALA	0	0.059	0.023	13.519	-0.839	-0.839	0.000	0.000	0.000	0.000
19	A	662	VAL	0	-0.050	-0.016	15.830	0.447	0.447	0.000	0.000	0.000	0.000
20	A	663	LEU	0	-0.042	-0.012	18.259	0.003	0.003	0.000	0.000	0.000	0.000
21	A	664	LEU	0	0.062	0.029	21.738	0.287	0.287	0.000	0.000	0.000	0.000
22	A	665	ARG	1	0.804	0.894	19.324	13.965	13.965	0.000	0.000	0.000	0.000
23	A	666	GLY	0	0.074	0.057	24.311	0.247	0.247	0.000	0.000	0.000	0.000
24	A	667	HIS	0	0.005	0.003	27.210	-0.155	-0.155	0.000	0.000	0.000	0.000
25	A	668	PHE	0	0.005	-0.008	27.872	-0.136	-0.136	0.000	0.000	0.000	0.000
26	A	669	GLY	0	0.007	0.012	24.939	0.152	0.152	0.000	0.000	0.000	0.000
27	A	670	LYS	1	0.834	0.915	16.751	16.987	16.987	0.000	0.000	0.000	0.000
28	A	671	VAL	0	0.033	0.013	22.455	0.211	0.211	0.000	0.000	0.000	0.000
29	A	672	LEU	0	-0.019	-0.010	16.086	-0.530	-0.530	0.000	0.000	0.000	0.000
30	A	673	LEU	0	0.020	0.027	18.260	0.705	0.705	0.000	0.000	0.000	0.000
31	A	674	ALA	0	0.012	-0.016	16.934	-1.199	-1.199	0.000	0.000	0.000	0.000
32	A	675	GLU	-1	-0.758	-0.864	16.742	-15.386	-15.386	0.000	0.000	0.000	0.000
33	A	676	TYR	0	0.025	0.027	17.910	-0.522	-0.522	0.000	0.000	0.000	0.000
34	A	677	LYS	1	0.843	0.915	18.351	12.952	12.952	0.000	0.000	0.000	0.000
35	A	678	ASN	0	-0.033	-0.002	16.449	-1.200	-1.200	0.000	0.000	0.000	0.000
36	A	679	THR	0	-0.005	-0.030	18.943	0.325	0.325	0.000	0.000	0.000	0.000
37	A	680	ASN	0	-0.099	-0.056	19.892	0.393	0.393	0.000	0.000	0.000	0.000
38	A	681	GLU	-1	-0.888	-0.938	21.646	-11.037	-11.037	0.000	0.000	0.000	0.000
39	A	682	MET	0	-0.072	-0.030	18.015	-0.595	-0.595	0.000	0.000	0.000	0.000
40	A	683	PHE	0	0.009	-0.005	21.617	0.520	0.520	0.000	0.000	0.000	0.000
41	A	684	ALA	0	0.018	0.008	21.646	-0.678	-0.678	0.000	0.000	0.000	0.000
42	A	685	ILE	0	-0.016	-0.016	19.155	0.454	0.454	0.000	0.000	0.000	0.000
43	A	686	LYS	1	0.813	0.905	22.203	9.512	9.512	0.000	0.000	0.000	0.000
44	A	687	ALA	0	0.007	-0.002	21.331	0.238	0.238	0.000	0.000	0.000	0.000
45	A	688	LEU	0	0.036	0.014	23.254	-0.136	-0.136	0.000	0.000	0.000	0.000
46	A	689	LYS	1	0.859	0.905	21.119	13.277	13.277	0.000	0.000	0.000	0.000
47	A	690	LYS	1	0.835	0.921	25.537	10.942	10.942	0.000	0.000	0.000	0.000
48	A	691	GLY	0	0.036	0.016	27.725	0.297	0.297	0.000	0.000	0.000	0.000
49	A	692	ASP	-1	-0.921	-0.972	27.984	-10.289	-10.289	0.000	0.000	0.000	0.000
50	A	693	ILE	0	-0.011	0.001	29.528	0.203	0.203	0.000	0.000	0.000	0.000
51	A	694	VAL	0	-0.002	0.001	32.013	0.314	0.314	0.000	0.000	0.000	0.000
52	A	695	ALA	0	-0.057	-0.026	33.003	0.279	0.279	0.000	0.000	0.000	0.000
53	A	696	ARG	1	0.775	0.877	30.014	9.827	9.827	0.000	0.000	0.000	0.000
54	A	697	ASP	-1	-0.902	-0.946	36.370	-7.806	-7.806	0.000	0.000	0.000	0.000
55	A	698	GLU	-1	-0.859	-0.906	33.862	-8.891	-8.891	0.000	0.000	0.000	0.000
56	A	699	VAL	0	-0.013	-0.011	34.600	-0.178	-0.178	0.000	0.000	0.000	0.000
57	A	700	ASP	-1	-0.879	-0.951	36.091	-7.528	-7.528	0.000	0.000	0.000	0.000
58	A	701	SER	0	-0.066	-0.024	36.369	0.100	0.100	0.000	0.000	0.000	0.000
59	A	702	LEU	0	0.013	0.011	30.284	-0.079	-0.079	0.000	0.000	0.000	0.000
60	A	703	MET	0	-0.001	-0.013	34.266	-0.077	-0.077	0.000	0.000	0.000	0.000
61	A	704	CYS	0	-0.099	-0.035	36.722	0.144	0.144	0.000	0.000	0.000	0.000
62	A	705	GLU	-1	-0.761	-0.877	32.209	-9.498	-9.498	0.000	0.000	0.000	0.000
63	A	706	LYS	1	0.829	0.909	33.586	8.605	8.605	0.000	0.000	0.000	0.000
64	A	707	ARG	1	0.930	0.958	35.071	7.532	7.532	0.000	0.000	0.000	0.000
65	A	708	ILE	0	-0.032	-0.009	37.345	0.179	0.179	0.000	0.000	0.000	0.000
66	A	709	PHE	0	0.047	0.010	31.060	0.041	0.041	0.000	0.000	0.000	0.000
67	A	710	GLU	-1	-0.912	-0.953	35.778	-7.995	-7.995	0.000	0.000	0.000	0.000
68	A	711	THR	0	-0.051	-0.033	37.874	0.225	0.225	0.000	0.000	0.000	0.000
69	A	712	VAL	0	-0.052	-0.014	36.558	0.196	0.196	0.000	0.000	0.000	0.000
70	A	713	ASN	0	0.009	-0.018	33.661	0.006	0.006	0.000	0.000	0.000	0.000
71	A	714	SER	0	-0.065	-0.031	37.717	0.125	0.125	0.000	0.000	0.000	0.000
72	A	715	VAL	0	-0.049	-0.022	41.206	0.156	0.156	0.000	0.000	0.000	0.000
73	A	716	ARG	1	0.846	0.919	33.588	8.753	8.753	0.000	0.000	0.000	0.000
74	A	717	HIS	0	0.022	0.032	38.859	-0.200	-0.200	0.000	0.000	0.000	0.000
75	A	718	PRO	0	0.000	-0.001	38.064	-0.257	-0.257	0.000	0.000	0.000	0.000
76	A	719	PHE	0	-0.019	-0.034	37.969	-0.164	-0.164	0.000	0.000	0.000	0.000
77	A	720	LEU	0	-0.013	0.014	37.260	0.003	0.003	0.000	0.000	0.000	0.000
78	A	721	VAL	0	-0.022	-0.006	30.541	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	722	ASN	0	-0.016	-0.019	33.116	0.267	0.267	0.000	0.000	0.000	0.000
80	A	723	LEU	0	-0.040	-0.010	29.185	-0.390	-0.390	0.000	0.000	0.000	0.000
81	A	724	PHE	0	0.052	0.021	27.840	0.260	0.260	0.000	0.000	0.000	0.000
82	A	725	ALA	0	0.035	0.015	26.651	0.127	0.127	0.000	0.000	0.000	0.000
83	A	726	CYS	0	-0.047	-0.002	27.138	-0.080	-0.080	0.000	0.000	0.000	0.000
84	A	727	PHE	0	0.006	0.025	20.477	0.095	0.095	0.000	0.000	0.000	0.000
85	A	728	GLN	0	0.011	-0.013	24.779	-0.236	-0.236	0.000	0.000	0.000	0.000
86	A	729	THR	0	-0.036	-0.030	19.731	-0.241	-0.241	0.000	0.000	0.000	0.000
87	A	730	LYS	1	0.847	0.910	21.782	11.836	11.836	0.000	0.000	0.000	0.000
88	A	731	GLU	-1	-0.772	-0.879	21.604	-11.721	-11.721	0.000	0.000	0.000	0.000
89	A	732	HIS	0	0.008	0.008	19.268	0.230	0.230	0.000	0.000	0.000	0.000
90	A	733	VAL	0	0.029	0.020	23.289	0.107	0.107	0.000	0.000	0.000	0.000
91	A	734	CYS	0	-0.049	-0.018	21.316	-0.248	-0.248	0.000	0.000	0.000	0.000
92	A	735	PHE	0	0.098	0.040	24.821	0.230	0.230	0.000	0.000	0.000	0.000
93	A	736	VAL	0	-0.039	-0.016	23.397	-0.434	-0.434	0.000	0.000	0.000	0.000
94	A	737	MET	0	0.012	0.007	25.629	0.555	0.555	0.000	0.000	0.000	0.000
95	A	738	GLU	-1	-0.745	-0.850	26.288	-9.647	-9.647	0.000	0.000	0.000	0.000
96	A	739	TYR	0	0.001	-0.003	23.030	0.044	0.044	0.000	0.000	0.000	0.000
97	A	740	ALA	0	0.005	0.010	26.490	0.172	0.172	0.000	0.000	0.000	0.000
98	A	741	ALA	0	0.014	-0.006	26.036	-0.095	-0.095	0.000	0.000	0.000	0.000
99	A	742	GLY	0	-0.008	-0.013	27.034	-0.187	-0.187	0.000	0.000	0.000	0.000
100	A	743	GLY	0	0.017	0.027	28.294	0.045	0.045	0.000	0.000	0.000	0.000
101	A	744	ASP	-1	-0.847	-0.916	29.002	-9.944	-9.944	0.000	0.000	0.000	0.000
102	A	745	LEU	0	-0.022	-0.037	31.691	0.046	0.046	0.000	0.000	0.000	0.000
103	A	746	MET	0	0.027	0.034	33.016	0.304	0.304	0.000	0.000	0.000	0.000
104	A	747	MET	0	-0.002	0.002	27.288	0.159	0.159	0.000	0.000	0.000	0.000
105	A	748	HIS	1	0.748	0.855	30.782	10.138	10.138	0.000	0.000	0.000	0.000
106	A	749	ILE	0	0.026	0.026	34.279	0.211	0.211	0.000	0.000	0.000	0.000
107	A	750	HIS	0	-0.040	-0.014	31.830	0.202	0.202	0.000	0.000	0.000	0.000
108	A	751	THR	0	-0.045	-0.017	35.522	0.003	0.003	0.000	0.000	0.000	0.000
109	A	752	ASP	-1	-0.903	-0.936	38.167	-8.141	-8.141	0.000	0.000	0.000	0.000
110	A	753	VAL	0	-0.015	-0.017	40.759	0.073	0.073	0.000	0.000	0.000	0.000
111	A	754	PHE	0	-0.064	-0.035	37.725	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	755	SER	0	0.021	0.008	43.483	0.151	0.151	0.000	0.000	0.000	0.000
113	A	756	GLU	-1	-0.772	-0.876	46.146	-6.183	-6.183	0.000	0.000	0.000	0.000
114	A	757	PRO	0	-0.036	-0.032	47.706	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	758	ARG	1	0.906	0.957	36.888	8.269	8.269	0.000	0.000	0.000	0.000
116	A	759	ALA	0	0.057	0.035	43.712	-0.100	-0.100	0.000	0.000	0.000	0.000
117	A	760	VAL	0	-0.036	-0.013	45.092	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	761	PHE	0	0.034	0.014	40.457	0.048	0.048	0.000	0.000	0.000	0.000
119	A	762	TYR	0	0.066	0.027	37.836	-0.064	-0.064	0.000	0.000	0.000	0.000
120	A	763	ALA	0	0.040	0.024	42.464	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	764	ALA	0	-0.020	-0.014	45.189	0.053	0.053	0.000	0.000	0.000	0.000
122	A	765	CYS	0	-0.029	-0.009	41.045	0.023	0.023	0.000	0.000	0.000	0.000
123	A	766	VAL	0	0.042	0.028	40.859	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	767	VAL	0	-0.045	-0.022	43.102	0.072	0.072	0.000	0.000	0.000	0.000
125	A	768	LEU	0	-0.001	-0.008	44.776	0.109	0.109	0.000	0.000	0.000	0.000
126	A	769	GLY	0	0.021	0.016	42.129	0.000	0.000	0.000	0.000	0.000	0.000
127	A	770	LEU	0	0.014	-0.005	42.986	0.035	0.035	0.000	0.000	0.000	0.000
128	A	771	GLN	0	-0.032	-0.019	45.268	0.090	0.090	0.000	0.000	0.000	0.000
129	A	772	TYR	0	-0.017	-0.007	42.091	0.159	0.159	0.000	0.000	0.000	0.000
130	A	773	LEU	0	0.038	0.011	40.938	0.046	0.046	0.000	0.000	0.000	0.000
131	A	774	HIS	1	0.780	0.854	45.107	6.608	6.608	0.000	0.000	0.000	0.000
132	A	775	GLU	-1	-0.902	-0.948	48.596	-6.213	-6.213	0.000	0.000	0.000	0.000
133	A	776	HIS	1	0.859	0.934	45.670	6.830	6.830	0.000	0.000	0.000	0.000
134	A	777	LYS	1	0.832	0.930	47.829	5.777	5.777	0.000	0.000	0.000	0.000
135	A	778	ILE	0	0.006	0.005	42.675	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	779	VAL	0	-0.063	-0.029	45.698	0.093	0.093	0.000	0.000	0.000	0.000
137	A	780	TYR	0	-0.001	-0.042	36.536	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	781	ARG	1	0.797	0.864	41.117	7.044	7.044	0.000	0.000	0.000	0.000
139	A	782	ASP	-1	-0.809	-0.894	36.128	-8.558	-8.558	0.000	0.000	0.000	0.000
140	A	783	LEU	0	-0.095	-0.040	38.395	-0.174	-0.174	0.000	0.000	0.000	0.000
141	A	784	LYS	1	0.935	0.971	34.108	9.024	9.024	0.000	0.000	0.000	0.000
142	A	785	LEU	0	0.024	-0.004	36.731	-0.091	-0.091	0.000	0.000	0.000	0.000
143	A	786	ASP	-1	-0.843	-0.919	32.061	-9.561	-9.561	0.000	0.000	0.000	0.000
144	A	787	ASN	0	-0.079	-0.029	32.277	-0.502	-0.502	0.000	0.000	0.000	0.000
145	A	788	LEU	0	-0.059	-0.026	34.345	0.183	0.183	0.000	0.000	0.000	0.000
146	A	789	LEU	0	0.035	0.003	29.355	-0.166	-0.166	0.000	0.000	0.000	0.000
147	A	790	LEU	0	-0.053	-0.016	32.222	0.302	0.302	0.000	0.000	0.000	0.000
148	A	791	ASP	-1	-0.766	-0.887	31.119	-9.187	-9.187	0.000	0.000	0.000	0.000
149	A	792	THR	0	-0.020	-0.040	29.246	-0.081	-0.081	0.000	0.000	0.000	0.000
150	A	793	GLU	-1	-0.858	-0.912	31.718	-8.963	-8.963	0.000	0.000	0.000	0.000
151	A	794	GLY	0	-0.005	-0.004	35.056	0.257	0.257	0.000	0.000	0.000	0.000
152	A	795	PHE	0	-0.037	-0.031	36.504	0.264	0.264	0.000	0.000	0.000	0.000
153	A	796	VAL	0	-0.013	-0.002	35.926	-0.222	-0.222	0.000	0.000	0.000	0.000
154	A	797	LYS	1	0.803	0.899	33.562	9.017	9.017	0.000	0.000	0.000	0.000
155	A	798	ILE	0	0.001	0.009	35.422	-0.155	-0.155	0.000	0.000	0.000	0.000
156	A	799	ALA	0	0.001	-0.007	31.813	-0.061	-0.061	0.000	0.000	0.000	0.000
157	A	800	ASP	-1	-0.848	-0.918	32.115	-9.336	-9.336	0.000	0.000	0.000	0.000
158	A	801	PHE	0	0.044	0.000	33.323	0.290	0.290	0.000	0.000	0.000	0.000
159	A	802	GLY	0	0.035	0.028	34.705	0.193	0.193	0.000	0.000	0.000	0.000
160	A	803	LEU	0	0.026	0.017	35.569	0.147	0.147	0.000	0.000	0.000	0.000
161	A	804	CYS	0	-0.050	0.011	38.903	0.255	0.255	0.000	0.000	0.000	0.000
162	A	805	LYS	1	0.968	0.985	40.928	6.614	6.614	0.000	0.000	0.000	0.000
163	A	806	GLU	-1	-0.780	-0.866	42.803	-7.133	-7.133	0.000	0.000	0.000	0.000
164	A	807	GLY	0	-0.039	-0.018	45.973	0.058	0.058	0.000	0.000	0.000	0.000
165	A	808	MET	0	-0.073	-0.022	48.154	0.169	0.169	0.000	0.000	0.000	0.000
166	A	809	GLY	0	-0.016	-0.028	50.550	-0.060	-0.060	0.000	0.000	0.000	0.000
167	A	810	TYR	0	-0.022	-0.011	53.176	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	811	GLY	0	-0.012	0.000	56.117	0.047	0.047	0.000	0.000	0.000	0.000
169	A	812	ASP	-1	-0.847	-0.904	53.406	-5.722	-5.722	0.000	0.000	0.000	0.000
170	A	813	ARG	1	0.901	0.926	53.003	5.515	5.515	0.000	0.000	0.000	0.000
171	A	814	THR	0	-0.057	-0.043	49.017	-0.053	-0.053	0.000	0.000	0.000	0.000
172	A	815	SER	0	0.048	-0.011	50.276	0.048	0.048	0.000	0.000	0.000	0.000
173	A	816	THR	0	-0.028	0.005	43.741	0.001	0.001	0.000	0.000	0.000	0.000
174	A	817	PHE	0	0.057	0.059	44.331	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	818	CYS	0	-0.030	-0.022	41.072	-0.127	-0.127	0.000	0.000	0.000	0.000
176	A	819	GLY	0	0.069	0.042	40.862	0.147	0.147	0.000	0.000	0.000	0.000
177	A	820	THR	0	0.019	0.005	37.672	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	821	PRO	0	0.043	0.011	40.335	0.158	0.158	0.000	0.000	0.000	0.000
179	A	822	GLU	-1	-0.882	-0.935	40.752	-7.645	-7.645	0.000	0.000	0.000	0.000
180	A	823	PHE	0	-0.040	-0.032	41.149	0.203	0.203	0.000	0.000	0.000	0.000
181	A	824	LEU	0	-0.046	0.000	44.343	0.109	0.109	0.000	0.000	0.000	0.000
182	A	825	ALA	0	0.005	-0.003	46.627	0.110	0.110	0.000	0.000	0.000	0.000
183	A	826	PRO	0	0.046	0.024	50.106	0.003	0.003	0.000	0.000	0.000	0.000
184	A	827	GLU	-1	-0.766	-0.852	52.655	-5.986	-5.986	0.000	0.000	0.000	0.000
185	A	828	VAL	0	-0.063	-0.041	47.227	0.039	0.039	0.000	0.000	0.000	0.000
186	A	829	LEU	0	-0.003	0.015	48.036	-0.045	-0.045	0.000	0.000	0.000	0.000
187	A	830	THR	0	-0.061	-0.032	51.392	0.087	0.087	0.000	0.000	0.000	0.000
188	A	831	GLU	-1	-0.947	-0.961	54.708	-5.341	-5.341	0.000	0.000	0.000	0.000
189	A	832	THR	0	-0.025	-0.014	54.220	-0.104	-0.104	0.000	0.000	0.000	0.000
190	A	833	SER	0	-0.020	0.002	53.165	-0.044	-0.044	0.000	0.000	0.000	0.000
191	A	834	TYR	0	-0.006	-0.004	46.836	0.095	0.095	0.000	0.000	0.000	0.000
192	A	835	THR	0	0.054	0.011	52.442	-0.056	-0.056	0.000	0.000	0.000	0.000
193	A	836	ARG	1	0.963	0.978	49.509	5.931	5.931	0.000	0.000	0.000	0.000
194	A	837	ALA	0	-0.036	-0.012	49.916	-0.082	-0.082	0.000	0.000	0.000	0.000
195	A	838	VAL	0	0.068	0.045	46.706	0.014	0.014	0.000	0.000	0.000	0.000
196	A	839	ASP	-1	-0.703	-0.825	45.212	-7.025	-7.025	0.000	0.000	0.000	0.000
197	A	840	TRP	0	-0.085	-0.051	47.138	-0.112	-0.112	0.000	0.000	0.000	0.000
198	A	841	TRP	0	0.040	0.024	48.139	0.146	0.146	0.000	0.000	0.000	0.000
199	A	842	GLY	0	0.068	0.040	45.662	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	843	LEU	0	0.006	-0.010	45.667	-0.073	-0.073	0.000	0.000	0.000	0.000
201	A	844	GLY	0	-0.038	-0.036	46.929	0.001	0.001	0.000	0.000	0.000	0.000
202	A	845	VAL	0	0.022	0.025	44.591	0.073	0.073	0.000	0.000	0.000	0.000
203	A	846	LEU	0	0.026	0.025	40.760	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	847	ILE	0	-0.051	-0.046	44.420	-0.046	-0.046	0.000	0.000	0.000	0.000
205	A	848	TYR	0	-0.016	-0.038	46.981	0.055	0.055	0.000	0.000	0.000	0.000
206	A	849	GLU	-1	-0.823	-0.921	41.638	-7.609	-7.609	0.000	0.000	0.000	0.000
207	A	850	MET	0	-0.071	-0.025	40.843	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	851	LEU	0	-0.055	-0.038	43.736	0.009	0.009	0.000	0.000	0.000	0.000
209	A	852	VAL	0	-0.076	-0.052	46.378	0.141	0.141	0.000	0.000	0.000	0.000
210	A	853	GLY	0	0.024	0.027	42.525	0.008	0.008	0.000	0.000	0.000	0.000
211	A	854	GLU	-1	-0.963	-0.966	42.349	-7.050	-7.050	0.000	0.000	0.000	0.000
212	A	855	SER	0	0.080	0.034	43.805	0.151	0.151	0.000	0.000	0.000	0.000
213	A	856	PRO	0	-0.112	-0.063	45.322	0.112	0.112	0.000	0.000	0.000	0.000
214	A	857	PHE	0	-0.053	-0.026	47.801	0.211	0.211	0.000	0.000	0.000	0.000
215	A	858	PRO	0	0.008	0.009	47.364	-0.140	-0.140	0.000	0.000	0.000	0.000
216	A	859	GLY	0	0.053	0.005	47.221	0.135	0.135	0.000	0.000	0.000	0.000
217	A	860	ASP	-1	-0.962	-0.975	44.579	-7.170	-7.170	0.000	0.000	0.000	0.000
218	A	861	ASP	-1	-0.927	-0.965	43.448	-6.998	-6.998	0.000	0.000	0.000	0.000
219	A	862	GLU	-1	-0.898	-0.977	41.398	-7.531	-7.531	0.000	0.000	0.000	0.000
220	A	863	GLU	-1	-0.992	-0.969	45.595	-6.072	-6.072	0.000	0.000	0.000	0.000
221	A	864	GLU	-1	-0.896	-0.946	48.607	-6.355	-6.355	0.000	0.000	0.000	0.000
222	A	865	VAL	0	-0.019	0.006	45.036	0.098	0.098	0.000	0.000	0.000	0.000
223	A	866	PHE	0	-0.015	-0.038	45.197	0.037	0.037	0.000	0.000	0.000	0.000
224	A	867	ASP	-1	-0.859	-0.910	50.039	-5.649	-5.649	0.000	0.000	0.000	0.000
225	A	868	SER	0	0.014	-0.005	50.431	0.102	0.102	0.000	0.000	0.000	0.000
226	A	869	ILE	0	-0.051	-0.021	47.569	0.100	0.100	0.000	0.000	0.000	0.000
227	A	870	VAL	0	-0.083	-0.049	52.157	0.109	0.109	0.000	0.000	0.000	0.000
228	A	871	ASN	0	-0.119	-0.079	55.331	0.206	0.206	0.000	0.000	0.000	0.000
229	A	872	ASP	-1	-0.886	-0.912	54.697	-5.697	-5.697	0.000	0.000	0.000	0.000
230	A	873	GLU	-1	-0.997	-0.986	56.524	-5.395	-5.395	0.000	0.000	0.000	0.000
231	A	874	VAL	0	0.018	0.013	52.643	-0.025	-0.025	0.000	0.000	0.000	0.000
232	A	875	ARG	1	0.924	0.964	54.071	5.688	5.688	0.000	0.000	0.000	0.000
233	A	876	TYR	0	0.104	0.036	53.483	-0.049	-0.049	0.000	0.000	0.000	0.000
234	A	877	PRO	0	0.028	0.030	51.195	0.149	0.149	0.000	0.000	0.000	0.000
235	A	878	ARG	1	0.923	0.926	54.523	5.423	5.423	0.000	0.000	0.000	0.000
236	A	879	PHE	0	0.010	0.015	49.522	0.144	0.144	0.000	0.000	0.000	0.000
237	A	880	LEU	0	0.004	0.027	50.826	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	881	SER	0	-0.006	-0.023	54.345	0.159	0.159	0.000	0.000	0.000	0.000
239	A	882	THR	0	0.031	0.004	56.378	0.017	0.017	0.000	0.000	0.000	0.000
240	A	883	GLU	-1	-0.935	-0.987	56.318	-5.486	-5.486	0.000	0.000	0.000	0.000
241	A	884	ALA	0	0.078	0.039	52.570	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	885	ILE	0	0.018	0.009	54.311	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	886	SER	0	-0.085	-0.036	56.433	0.031	0.031	0.000	0.000	0.000	0.000
244	A	887	ILE	0	0.019	0.012	52.212	0.077	0.077	0.000	0.000	0.000	0.000
245	A	888	MET	0	0.064	0.058	51.198	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	889	ARG	1	0.926	0.975	53.760	5.446	5.446	0.000	0.000	0.000	0.000
247	A	890	ARG	1	0.750	0.869	56.504	5.435	5.435	0.000	0.000	0.000	0.000
248	A	891	LEU	0	0.010	0.017	50.524	0.075	0.075	0.000	0.000	0.000	0.000
249	A	892	LEU	0	0.049	0.038	49.996	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	893	ARG	1	0.787	0.908	53.909	5.452	5.452	0.000	0.000	0.000	0.000
251	A	894	ARG	1	0.963	0.952	56.075	5.518	5.518	0.000	0.000	0.000	0.000
252	A	895	ASN	0	-0.037	-0.015	57.326	-0.060	-0.060	0.000	0.000	0.000	0.000
253	A	896	PRO	0	0.047	0.019	55.417	0.021	0.021	0.000	0.000	0.000	0.000
254	A	897	GLU	-1	-0.904	-0.944	57.273	-5.073	-5.073	0.000	0.000	0.000	0.000
255	A	898	ARG	1	0.906	0.953	60.263	5.129	5.129	0.000	0.000	0.000	0.000
256	A	899	ARG	1	0.720	0.834	52.515	6.018	6.018	0.000	0.000	0.000	0.000
257	A	900	LEU	0	-0.065	-0.042	54.826	0.060	0.060	0.000	0.000	0.000	0.000
258	A	901	GLY	0	0.043	0.014	53.866	-0.104	-0.104	0.000	0.000	0.000	0.000
259	A	902	ALA	0	-0.003	0.007	54.474	-0.061	-0.061	0.000	0.000	0.000	0.000
260	A	903	SER	0	-0.060	-0.045	56.254	0.030	0.030	0.000	0.000	0.000	0.000
261	A	904	GLU	-1	-0.890	-0.960	56.894	-5.345	-5.345	0.000	0.000	0.000	0.000
262	A	905	LYS	1	0.820	0.898	56.999	5.325	5.325	0.000	0.000	0.000	0.000
263	A	906	ASP	-1	-0.740	-0.835	51.668	-6.224	-6.224	0.000	0.000	0.000	0.000
264	A	907	ALA	0	0.098	0.037	50.669	0.042	0.042	0.000	0.000	0.000	0.000
265	A	908	GLU	-1	-0.817	-0.901	52.579	-5.828	-5.828	0.000	0.000	0.000	0.000
266	A	909	ASP	-1	-0.894	-0.922	55.641	-5.221	-5.221	0.000	0.000	0.000	0.000
267	A	910	VAL	0	0.014	0.013	51.007	0.060	0.060	0.000	0.000	0.000	0.000
268	A	911	LYS	1	0.818	0.882	50.583	6.101	6.101	0.000	0.000	0.000	0.000
269	A	912	LYS	1	0.823	0.918	53.664	5.286	5.286	0.000	0.000	0.000	0.000
270	A	913	HIS	0	-0.021	0.007	55.354	0.070	0.070	0.000	0.000	0.000	0.000
271	A	914	PRO	0	0.011	-0.004	56.078	-0.072	-0.072	0.000	0.000	0.000	0.000
272	A	915	PHE	0	0.039	0.016	49.238	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	916	PHE	0	0.036	0.001	48.775	-0.056	-0.056	0.000	0.000	0.000	0.000
274	A	917	ARG	1	0.854	0.930	53.160	5.699	5.699	0.000	0.000	0.000	0.000
275	A	918	LEU	0	-0.022	-0.012	52.522	0.077	0.077	0.000	0.000	0.000	0.000
276	A	919	ILE	0	-0.029	-0.003	48.369	-0.073	-0.073	0.000	0.000	0.000	0.000
277	A	920	ASP	-1	-0.811	-0.884	51.834	-5.948	-5.948	0.000	0.000	0.000	0.000
278	A	921	TRP	0	0.032	-0.001	48.209	-0.179	-0.179	0.000	0.000	0.000	0.000
279	A	922	SER	0	-0.019	-0.015	49.099	-0.085	-0.085	0.000	0.000	0.000	0.000
280	A	923	ALA	0	-0.061	-0.036	49.073	-0.088	-0.088	0.000	0.000	0.000	0.000
281	A	924	LEU	0	-0.026	-0.014	43.938	-0.135	-0.135	0.000	0.000	0.000	0.000
282	A	925	MET	0	0.022	0.005	44.508	-0.207	-0.207	0.000	0.000	0.000	0.000
283	A	926	ASP	-1	-0.886	-0.931	44.030	-6.677	-6.677	0.000	0.000	0.000	0.000
284	A	927	LYS	1	0.790	0.885	36.224	8.358	8.358	0.000	0.000	0.000	0.000
285	A	928	LYS	1	0.844	0.934	42.880	6.377	6.377	0.000	0.000	0.000	0.000
286	A	929	VAL	0	-0.029	-0.005	45.329	0.109	0.109	0.000	0.000	0.000	0.000
287	A	930	LYS	1	0.901	0.941	39.987	7.679	7.679	0.000	0.000	0.000	0.000
288	A	931	PRO	0	0.004	0.017	39.254	0.136	0.136	0.000	0.000	0.000	0.000
289	A	932	PRO	0	-0.035	-0.003	41.725	-0.048	-0.048	0.000	0.000	0.000	0.000
290	A	933	PHE	0	0.001	-0.008	34.027	0.043	0.043	0.000	0.000	0.000	0.000
291	A	934	ILE	0	-0.041	-0.015	34.274	0.066	0.066	0.000	0.000	0.000	0.000
292	A	935	PRO	0	0.032	0.044	30.542	-0.052	-0.052	0.000	0.000	0.000	0.000
293	A	936	THR	0	-0.014	-0.023	29.696	0.046	0.046	0.000	0.000	0.000	0.000
294	A	937	ILE	0	0.036	0.044	25.613	-0.331	-0.331	0.000	0.000	0.000	0.000
295	A	938	ARG	1	0.825	0.880	25.230	11.526	11.526	0.000	0.000	0.000	0.000
296	A	939	GLY	0	0.009	0.000	22.353	-0.314	-0.314	0.000	0.000	0.000	0.000
297	A	940	ARG	1	0.892	0.943	20.169	13.304	13.304	0.000	0.000	0.000	0.000
298	A	941	GLU	-1	-0.793	-0.889	15.068	-18.995	-18.995	0.000	0.000	0.000	0.000
299	A	942	ASP	-1	-0.858	-0.886	18.985	-13.727	-13.727	0.000	0.000	0.000	0.000
300	A	943	VAL	0	0.030	-0.001	18.827	0.415	0.415	0.000	0.000	0.000	0.000
301	A	944	SER	0	-0.027	-0.036	21.901	0.216	0.216	0.000	0.000	0.000	0.000
302	A	945	ASN	0	-0.058	-0.035	24.136	0.595	0.595	0.000	0.000	0.000	0.000
303	A	946	PHE	0	0.003	0.001	23.257	0.433	0.433	0.000	0.000	0.000	0.000
304	A	947	ASP	-1	-0.796	-0.894	24.587	-12.493	-12.493	0.000	0.000	0.000	0.000
305	A	948	ASP	-1	-0.987	-0.986	21.272	-14.381	-14.381	0.000	0.000	0.000	0.000
306	A	949	GLU	-1	-0.943	-0.970	20.342	-14.080	-14.080	0.000	0.000	0.000	0.000
307	A	950	PHE	0	0.094	0.027	20.407	-0.722	-0.722	0.000	0.000	0.000	0.000
308	A	951	THR	0	-0.042	-0.022	18.427	-1.270	-1.270	0.000	0.000	0.000	0.000
309	A	952	SER	0	-0.008	0.015	16.348	-1.919	-1.919	0.000	0.000	0.000	0.000
310	A	953	GLU	-1	-0.887	-0.938	14.564	-18.114	-18.114	0.000	0.000	0.000	0.000
311	A	954	ALA	0	-0.033	-0.019	10.586	-0.691	-0.691	0.000	0.000	0.000	0.000
312	A	955	PRO	0	-0.012	0.021	10.938	1.408	1.408	0.000	0.000	0.000	0.000
313	A	956	ILE	0	-0.033	-0.029	10.620	0.294	0.294	0.000	0.000	0.000	0.000
314	A	957	LEU	0	0.024	0.019	13.600	1.086	1.086	0.000	0.000	0.000	0.000
315	A	958	THR	0	0.000	-0.005	15.922	-0.440	-0.440	0.000	0.000	0.000	0.000
316	A	959	PRO	0	-0.016	-0.006	15.678	0.887	0.887	0.000	0.000	0.000	0.000
317	A	960	PRO	0	0.015	-0.002	18.607	-0.059	-0.059	0.000	0.000	0.000	0.000
318	A	961	ARG	1	0.914	0.958	20.274	13.330	13.330	0.000	0.000	0.000	0.000
319	A	962	GLU	-1	-0.870	-0.932	24.027	-10.703	-10.703	0.000	0.000	0.000	0.000
320	A	963	PRO	0	0.001	0.004	25.557	-0.073	-0.073	0.000	0.000	0.000	0.000
321	A	964	ARG	1	0.777	0.855	27.239	9.805	9.805	0.000	0.000	0.000	0.000
322	A	965	ILE	0	0.000	0.028	29.382	0.174	0.174	0.000	0.000	0.000	0.000
323	A	966	LEU	0	-0.070	-0.040	25.480	-0.139	-0.139	0.000	0.000	0.000	0.000
324	A	967	SER	0	-0.048	-0.029	28.534	-0.267	-0.267	0.000	0.000	0.000	0.000
325	A	968	GLU	-1	-0.831	-0.897	30.617	-8.550	-8.550	0.000	0.000	0.000	0.000
326	A	969	GLU	-1	-0.758	-0.884	32.897	-8.896	-8.896	0.000	0.000	0.000	0.000
327	A	970	GLU	-1	-0.931	-0.977	36.471	-7.521	-7.521	0.000	0.000	0.000	0.000
328	A	971	GLN	0	-0.113	-0.065	37.237	0.173	0.173	0.000	0.000	0.000	0.000
329	A	972	GLU	-1	-0.848	-0.904	29.849	-9.965	-9.965	0.000	0.000	0.000	0.000
330	A	973	MET	0	-0.018	0.018	34.650	0.050	0.050	0.000	0.000	0.000	0.000
331	A	974	PHE	0	0.009	-0.012	30.772	-0.027	-0.027	0.000	0.000	0.000	0.000
332	A	975	ARG	1	0.854	0.926	32.179	7.575	7.575	0.000	0.000	0.000	0.000
333	A	976	ASP	-1	-0.842	-0.916	33.745	-7.988	-7.988	0.000	0.000	0.000	0.000
334	A	977	PHE	0	-0.007	-0.014	28.015	0.101	0.101	0.000	0.000	0.000	0.000
335	A	978	ASP	-1	-0.839	-0.918	27.602	-10.428	-10.428	0.000	0.000	0.000	0.000
336	A	979	TYR	0	0.015	-0.003	30.070	0.281	0.281	0.000	0.000	0.000	0.000
337	A	980	ILE	0	-0.027	-0.020	29.361	-0.422	-0.422	0.000	0.000	0.000	0.000
338	A	981	ALA	0	0.019	0.020	31.438	0.278	0.278	0.000	0.000	0.000	0.000
339	A	982	ASP	-1	-0.950	-0.979	33.642	-7.969	-7.969	0.000	0.000	0.000	0.000
340	A	983	TRP	0	-0.081	-0.047	32.010	0.285	0.285	0.000	0.000	0.000	0.000
341	A	984	CYS	-1	-0.965	-0.963	31.300	-9.408	-9.408	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:644:SER)