FMO DATABASE

FMODB ID: RQJ88

Calculation Name: 2ERK-A-Xray547

Preferred Name: Mitogen-activated protein kinase 1

Target Type: SINGLE PROTEIN

Ligand Name: o-phosphotyrosine | phosphothreonine

Ligand 3-letter code: PTR | TPO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ERK

Chain ID: A

ChEMBL ID: CHEMBL5233

UniProt ID: P63086

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	353
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5996549.853084
FMO2-HF: Nuclear repulsion	5852888.163194
FMO2-HF: Total energy	-143661.68989
FMO2-MP2: Total energy	-144079.438932

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:6:ALA)

Summations of interaction energy for fragment #1(A:6: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.
-106.016	-98.389	10.054	-9.043	-8.637	-0.11

Interaction energy analysis for fragmet #1(A:6:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.771 / q_NPA : 0.880

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	8	GLY	0	0.061	0.037	2.831	8.090	9.668	0.084	-0.660	-1.002	-0.001
4	A	9	PRO	0	0.076	0.037	2.034	-38.175	-34.696	4.127	-4.491	-3.115	-0.063
5	A	10	GLU	-1	-0.919	-0.975	2.198	-89.871	-87.529	5.774	-4.109	-4.007	-0.045
6	A	11	MET	0	-0.028	-0.002	3.063	12.317	12.503	0.070	0.218	-0.473	-0.001
7	A	12	VAL	0	0.023	0.005	5.311	1.211	1.253	-0.001	-0.001	-0.040	0.000
8	A	13	ARG	1	0.908	0.958	8.806	20.690	20.690	0.000	0.000	0.000	0.000
9	A	14	GLY	0	0.015	0.014	8.845	1.753	1.753	0.000	0.000	0.000	0.000
10	A	15	GLN	0	-0.015	-0.002	9.684	0.295	0.295	0.000	0.000	0.000	0.000
11	A	16	VAL	0	0.026	0.002	7.206	-3.379	-3.379	0.000	0.000	0.000	0.000
12	A	17	PHE	0	-0.011	-0.023	7.141	4.773	4.773	0.000	0.000	0.000	0.000
13	A	18	ASP	-1	-0.911	-0.967	6.642	-44.030	-44.030	0.000	0.000	0.000	0.000
14	A	19	VAL	0	0.014	0.011	7.289	4.521	4.521	0.000	0.000	0.000	0.000
15	A	20	GLY	0	-0.001	0.007	7.507	2.477	2.477	0.000	0.000	0.000	0.000
16	A	21	PRO	0	0.003	-0.007	6.669	-3.799	-3.799	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.820	0.898	8.245	20.425	20.425	0.000	0.000	0.000	0.000
18	A	23	TYR	0	-0.057	-0.053	9.996	2.378	2.378	0.000	0.000	0.000	0.000
19	A	24	THR	0	0.088	0.056	6.769	-2.317	-2.317	0.000	0.000	0.000	0.000
20	A	25	ASN	0	-0.010	-0.009	7.892	1.738	1.738	0.000	0.000	0.000	0.000
21	A	26	LEU	0	0.034	0.026	6.317	4.150	4.150	0.000	0.000	0.000	0.000
22	A	27	SER	0	-0.029	-0.008	9.470	0.159	0.159	0.000	0.000	0.000	0.000
23	A	28	TYR	0	-0.052	-0.067	12.393	0.683	0.683	0.000	0.000	0.000	0.000
24	A	29	ILE	0	-0.042	-0.022	14.188	0.779	0.779	0.000	0.000	0.000	0.000
25	A	30	GLY	0	0.034	0.024	17.398	1.057	1.057	0.000	0.000	0.000	0.000
26	A	31	GLU	-1	-0.858	-0.907	17.954	-18.467	-18.467	0.000	0.000	0.000	0.000
27	A	32	GLY	0	0.059	0.030	19.860	0.693	0.693	0.000	0.000	0.000	0.000
28	A	33	ALA	0	-0.058	-0.038	21.684	-0.085	-0.085	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.016	-0.015	21.918	0.501	0.501	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.056	0.034	17.818	-0.540	-0.540	0.000	0.000	0.000	0.000
31	A	36	MET	0	-0.010	0.017	12.729	-0.257	-0.257	0.000	0.000	0.000	0.000
32	A	37	VAL	0	0.033	0.003	15.793	-0.615	-0.615	0.000	0.000	0.000	0.000
33	A	38	CYS	0	-0.038	-0.010	10.890	-0.210	-0.210	0.000	0.000	0.000	0.000
34	A	39	SER	0	0.048	0.044	13.974	0.871	0.871	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.000	-0.010	11.051	-2.016	-2.016	0.000	0.000	0.000	0.000
36	A	41	TYR	0	-0.018	-0.006	11.909	2.684	2.684	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.699	-0.821	12.351	-20.978	-20.978	0.000	0.000	0.000	0.000
38	A	43	ASN	0	-0.034	-0.046	10.787	2.157	2.157	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.041	-0.005	14.613	1.067	1.067	0.000	0.000	0.000	0.000
40	A	45	ASN	0	-0.018	-0.036	17.584	1.421	1.421	0.000	0.000	0.000	0.000
41	A	46	LYS	1	0.834	0.926	17.889	17.000	17.000	0.000	0.000	0.000	0.000
42	A	47	VAL	0	0.055	0.038	18.330	0.609	0.609	0.000	0.000	0.000	0.000
43	A	48	ARG	1	0.788	0.875	12.594	20.737	20.737	0.000	0.000	0.000	0.000
44	A	49	VAL	0	-0.002	0.005	15.244	1.035	1.035	0.000	0.000	0.000	0.000
45	A	50	ALA	0	0.021	0.008	16.180	-1.076	-1.076	0.000	0.000	0.000	0.000
46	A	51	ILE	0	0.001	-0.005	12.122	0.014	0.014	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.895	0.949	15.461	13.701	13.701	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.802	0.916	11.859	24.360	24.360	0.000	0.000	0.000	0.000
49	A	54	ILE	0	-0.033	-0.014	15.909	1.006	1.006	0.000	0.000	0.000	0.000
50	A	55	SER	0	-0.002	-0.029	16.537	-0.550	-0.550	0.000	0.000	0.000	0.000
51	A	56	PRO	0	-0.028	-0.015	19.252	0.555	0.555	0.000	0.000	0.000	0.000
52	A	57	PHE	0	0.033	-0.016	19.381	0.744	0.744	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.903	-0.942	23.054	-12.915	-12.915	0.000	0.000	0.000	0.000
54	A	59	HIS	0	-0.034	-0.022	25.756	0.896	0.896	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.004	-0.002	28.064	-0.247	-0.247	0.000	0.000	0.000	0.000
56	A	61	THR	0	0.068	0.025	30.363	-0.251	-0.251	0.000	0.000	0.000	0.000
57	A	62	TYR	0	-0.001	0.003	24.817	0.153	0.153	0.000	0.000	0.000	0.000
58	A	63	CYS	0	-0.020	0.021	26.227	-0.420	-0.420	0.000	0.000	0.000	0.000
59	A	64	GLN	0	-0.053	-0.041	27.239	-0.219	-0.219	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.923	0.962	28.709	10.224	10.224	0.000	0.000	0.000	0.000
61	A	66	THR	0	-0.013	-0.016	22.977	-0.255	-0.255	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.017	-0.006	26.017	-0.159	-0.159	0.000	0.000	0.000	0.000
63	A	68	ARG	1	0.823	0.884	28.100	9.514	9.514	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.835	-0.909	24.761	-12.614	-12.614	0.000	0.000	0.000	0.000
65	A	70	ILE	0	0.005	-0.001	22.802	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	71	LYS	1	0.891	0.927	26.651	10.193	10.193	0.000	0.000	0.000	0.000
67	A	72	ILE	0	-0.030	-0.007	30.145	0.287	0.287	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.010	-0.020	26.164	0.183	0.183	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.044	-0.009	25.020	-0.110	-0.110	0.000	0.000	0.000	0.000
70	A	75	ARG	1	0.867	0.948	28.986	8.928	8.928	0.000	0.000	0.000	0.000
71	A	76	PHE	0	-0.024	-0.023	31.605	0.368	0.368	0.000	0.000	0.000	0.000
72	A	77	ARG	1	0.814	0.897	31.354	8.645	8.645	0.000	0.000	0.000	0.000
73	A	78	HIS	0	0.054	0.020	32.721	0.093	0.093	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.774	-0.857	32.553	-9.165	-9.165	0.000	0.000	0.000	0.000
75	A	80	ASN	0	-0.027	-0.014	32.438	-0.063	-0.063	0.000	0.000	0.000	0.000
76	A	81	ILE	0	-0.051	-0.021	30.519	0.068	0.068	0.000	0.000	0.000	0.000
77	A	82	ILE	0	-0.056	-0.010	24.323	-0.159	-0.159	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.091	0.049	26.692	0.185	0.185	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.034	-0.024	21.869	-0.467	-0.467	0.000	0.000	0.000	0.000
80	A	85	ASN	0	-0.050	-0.035	20.561	0.695	0.695	0.000	0.000	0.000	0.000
81	A	86	ASP	-1	-0.812	-0.895	16.715	-18.795	-18.795	0.000	0.000	0.000	0.000
82	A	87	ILE	0	-0.033	-0.011	18.101	0.112	0.112	0.000	0.000	0.000	0.000
83	A	88	ILE	0	0.009	0.031	11.760	0.011	0.011	0.000	0.000	0.000	0.000
84	A	89	ARG	1	0.836	0.896	15.024	15.764	15.764	0.000	0.000	0.000	0.000
85	A	90	ALA	0	0.003	0.011	14.458	-0.283	-0.283	0.000	0.000	0.000	0.000
86	A	91	PRO	0	0.051	0.031	14.602	1.119	1.119	0.000	0.000	0.000	0.000
87	A	92	THR	0	0.007	-0.008	17.832	1.042	1.042	0.000	0.000	0.000	0.000
88	A	93	ILE	0	0.073	0.037	19.431	-0.757	-0.757	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.885	-0.950	21.271	-13.616	-13.616	0.000	0.000	0.000	0.000
90	A	95	GLN	0	0.005	0.006	15.901	-0.277	-0.277	0.000	0.000	0.000	0.000
91	A	96	MET	0	-0.023	0.012	16.493	-1.108	-1.108	0.000	0.000	0.000	0.000
92	A	97	LYS	1	0.884	0.942	16.004	17.071	17.071	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.813	-0.893	13.331	-21.603	-21.603	0.000	0.000	0.000	0.000
94	A	99	VAL	0	-0.019	-0.021	16.054	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	100	TYR	0	0.013	0.006	11.110	-0.772	-0.772	0.000	0.000	0.000	0.000
96	A	101	ILE	0	0.006	0.011	15.636	0.127	0.127	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.001	0.004	15.436	-0.329	-0.329	0.000	0.000	0.000	0.000
98	A	103	GLN	0	-0.028	-0.035	18.098	0.758	0.758	0.000	0.000	0.000	0.000
99	A	104	ASP	-1	-0.781	-0.892	19.948	-13.719	-13.719	0.000	0.000	0.000	0.000
100	A	105	LEU	0	-0.063	-0.035	17.993	-0.189	-0.189	0.000	0.000	0.000	0.000
101	A	106	MET	0	-0.047	-0.007	21.178	0.312	0.312	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.932	-0.952	23.872	-12.495	-12.495	0.000	0.000	0.000	0.000
103	A	108	THR	0	-0.020	-0.028	25.259	-0.203	-0.203	0.000	0.000	0.000	0.000
104	A	109	ASP	-1	-0.767	-0.862	27.312	-11.337	-11.337	0.000	0.000	0.000	0.000
105	A	110	LEU	0	0.051	0.027	29.600	0.166	0.166	0.000	0.000	0.000	0.000
106	A	111	TYR	0	0.009	0.004	29.354	0.145	0.145	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.813	0.884	24.880	12.378	12.378	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.031	0.021	30.859	0.137	0.137	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.005	0.007	33.668	0.193	0.193	0.000	0.000	0.000	0.000
110	A	115	LYS	1	0.843	0.943	30.390	10.365	10.365	0.000	0.000	0.000	0.000
111	A	116	THR	0	-0.056	-0.033	32.935	0.049	0.049	0.000	0.000	0.000	0.000
112	A	117	GLN	0	-0.027	-0.009	35.951	0.048	0.048	0.000	0.000	0.000	0.000
113	A	118	HIS	0	0.021	0.030	37.952	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	119	LEU	0	0.027	0.011	38.043	-0.067	-0.067	0.000	0.000	0.000	0.000
115	A	120	SER	0	0.041	0.029	41.976	0.109	0.109	0.000	0.000	0.000	0.000
116	A	121	ASN	0	0.055	0.008	43.900	-0.205	-0.205	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.852	-0.918	44.634	-6.926	-6.926	0.000	0.000	0.000	0.000
118	A	123	HIS	1	0.817	0.902	38.375	7.942	7.942	0.000	0.000	0.000	0.000
119	A	124	ILE	0	-0.002	0.006	40.890	-0.158	-0.158	0.000	0.000	0.000	0.000
120	A	125	CYS	0	-0.029	0.012	42.792	-0.087	-0.087	0.000	0.000	0.000	0.000
121	A	126	TYR	0	0.073	0.029	37.547	0.009	0.009	0.000	0.000	0.000	0.000
122	A	127	PHE	0	-0.017	-0.029	35.855	-0.184	-0.184	0.000	0.000	0.000	0.000
123	A	128	LEU	0	0.016	-0.001	39.241	-0.119	-0.119	0.000	0.000	0.000	0.000
124	A	129	TYR	0	0.004	-0.005	41.727	-0.104	-0.104	0.000	0.000	0.000	0.000
125	A	130	GLN	0	0.008	0.010	36.069	-0.247	-0.247	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.034	-0.018	36.885	-0.141	-0.141	0.000	0.000	0.000	0.000
127	A	132	LEU	0	0.010	-0.003	38.422	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.820	0.905	37.664	8.274	8.274	0.000	0.000	0.000	0.000
129	A	134	GLY	0	0.025	0.010	36.784	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.043	-0.036	37.624	-0.043	-0.043	0.000	0.000	0.000	0.000
131	A	136	LYS	1	0.864	0.936	39.502	7.155	7.155	0.000	0.000	0.000	0.000
132	A	137	TYR	0	0.046	0.046	35.546	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	138	ILE	0	-0.017	-0.001	35.103	0.014	0.014	0.000	0.000	0.000	0.000
134	A	139	HIS	0	-0.047	-0.052	38.363	0.216	0.216	0.000	0.000	0.000	0.000
135	A	140	SER	0	-0.029	-0.001	41.396	0.166	0.166	0.000	0.000	0.000	0.000
136	A	141	ALA	0	0.009	0.000	38.486	0.090	0.090	0.000	0.000	0.000	0.000
137	A	142	ASN	0	-0.031	-0.019	40.103	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	143	VAL	0	-0.015	-0.001	35.583	-0.080	-0.080	0.000	0.000	0.000	0.000
139	A	144	LEU	0	-0.006	-0.003	38.700	0.185	0.185	0.000	0.000	0.000	0.000
140	A	145	HIS	0	0.003	-0.015	31.712	0.110	0.110	0.000	0.000	0.000	0.000
141	A	146	ARG	1	0.807	0.881	35.079	8.422	8.422	0.000	0.000	0.000	0.000
142	A	147	ASP	-1	-0.743	-0.855	32.073	-9.749	-9.749	0.000	0.000	0.000	0.000
143	A	148	LEU	0	0.042	0.047	33.919	-0.250	-0.250	0.000	0.000	0.000	0.000
144	A	149	LYS	1	0.826	0.886	30.541	10.452	10.452	0.000	0.000	0.000	0.000
145	A	150	PRO	0	0.036	0.014	33.692	-0.254	-0.254	0.000	0.000	0.000	0.000
146	A	151	SER	0	0.005	-0.012	29.063	-0.045	-0.045	0.000	0.000	0.000	0.000
147	A	152	ASN	0	-0.055	-0.018	28.849	-0.634	-0.634	0.000	0.000	0.000	0.000
148	A	153	LEU	0	-0.003	0.000	30.491	0.129	0.129	0.000	0.000	0.000	0.000
149	A	154	LEU	0	0.041	0.013	25.188	0.008	0.008	0.000	0.000	0.000	0.000
150	A	155	LEU	0	0.012	-0.008	28.794	0.334	0.334	0.000	0.000	0.000	0.000
151	A	156	ASN	0	-0.014	-0.022	28.180	-0.277	-0.277	0.000	0.000	0.000	0.000
152	A	157	THR	0	0.008	-0.009	27.760	0.348	0.348	0.000	0.000	0.000	0.000
153	A	158	THR	0	-0.034	-0.020	30.488	0.175	0.175	0.000	0.000	0.000	0.000
154	A	159	CYS	0	-0.066	-0.021	33.038	0.405	0.405	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.759	-0.845	31.787	-9.396	-9.396	0.000	0.000	0.000	0.000
156	A	161	LEU	0	-0.053	-0.034	31.884	-0.321	-0.321	0.000	0.000	0.000	0.000
157	A	162	LYS	1	0.861	0.924	27.986	10.981	10.981	0.000	0.000	0.000	0.000
158	A	163	ILE	0	-0.020	-0.001	30.645	-0.161	-0.161	0.000	0.000	0.000	0.000
159	A	164	CYS	0	-0.057	-0.038	26.616	-0.168	-0.168	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.867	-0.925	25.762	-12.039	-12.039	0.000	0.000	0.000	0.000
161	A	166	PHE	0	0.038	0.010	27.930	0.518	0.518	0.000	0.000	0.000	0.000
162	A	167	GLY	0	0.012	0.023	28.125	0.180	0.180	0.000	0.000	0.000	0.000
163	A	168	LEU	0	-0.079	-0.046	28.933	0.159	0.159	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.024	0.034	32.326	0.387	0.387	0.000	0.000	0.000	0.000
165	A	170	ARG	1	0.794	0.861	34.282	7.907	7.907	0.000	0.000	0.000	0.000
166	A	171	VAL	0	0.038	0.033	36.690	0.083	0.083	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.024	-0.012	38.954	0.021	0.021	0.000	0.000	0.000	0.000
168	A	173	ASP	-1	-0.760	-0.886	42.702	-7.045	-7.045	0.000	0.000	0.000	0.000
169	A	174	PRO	0	0.001	-0.012	44.759	0.109	0.109	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.883	-0.905	48.237	-6.534	-6.534	0.000	0.000	0.000	0.000
171	A	176	HIS	1	0.811	0.910	47.226	6.935	6.935	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.786	-0.863	49.418	-6.353	-6.353	0.000	0.000	0.000	0.000
173	A	178	HIS	0	-0.044	-0.044	44.281	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	179	THR	0	-0.077	-0.059	47.274	-0.119	-0.119	0.000	0.000	0.000	0.000
175	A	180	GLY	0	-0.034	-0.017	48.476	0.092	0.092	0.000	0.000	0.000	0.000
176	A	181	PHE	0	-0.023	-0.021	44.768	-0.095	-0.095	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.032	0.011	42.511	-0.270	-0.270	0.000	0.000	0.000	0.000
178	A	183	THR	0	-0.035	-0.030	37.282	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.833	-0.897	40.583	-7.173	-7.173	0.000	0.000	0.000	0.000
180	A	185	TYR	0	-0.017	-0.014	37.042	0.003	0.003	0.000	0.000	0.000	0.000
181	A	186	VAL	0	-0.006	0.000	37.246	-0.303	-0.303	0.000	0.000	0.000	0.000
182	A	187	ALA	0	0.063	0.033	36.513	0.208	0.208	0.000	0.000	0.000	0.000
183	A	188	THR	0	-0.044	-0.046	34.079	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.833	0.910	36.324	8.199	8.199	0.000	0.000	0.000	0.000
185	A	190	TRP	0	-0.053	-0.031	37.415	0.115	0.115	0.000	0.000	0.000	0.000
186	A	191	TYR	0	-0.027	-0.046	36.677	0.069	0.069	0.000	0.000	0.000	0.000
187	A	192	ARG	1	0.810	0.931	38.897	8.071	8.071	0.000	0.000	0.000	0.000
188	A	193	ALA	0	0.074	0.039	42.326	0.144	0.144	0.000	0.000	0.000	0.000
189	A	194	PRO	0	0.019	0.009	45.503	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	195	GLU	-1	-0.801	-0.905	47.101	-6.744	-6.744	0.000	0.000	0.000	0.000
191	A	196	ILE	0	-0.012	0.001	41.949	0.008	0.008	0.000	0.000	0.000	0.000
192	A	197	MET	0	-0.049	-0.018	45.448	-0.119	-0.119	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.046	-0.017	47.646	0.093	0.093	0.000	0.000	0.000	0.000
194	A	199	ASN	0	-0.047	-0.039	49.806	0.168	0.168	0.000	0.000	0.000	0.000
195	A	200	SER	0	-0.002	0.000	45.991	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	201	LYS	1	0.929	0.972	44.442	6.992	6.992	0.000	0.000	0.000	0.000
197	A	202	GLY	0	0.042	0.022	46.533	0.004	0.004	0.000	0.000	0.000	0.000
198	A	203	TYR	0	-0.037	-0.018	41.218	0.054	0.054	0.000	0.000	0.000	0.000
199	A	204	THR	0	0.072	0.022	46.029	-0.037	-0.037	0.000	0.000	0.000	0.000
200	A	205	LYS	1	0.970	0.971	43.306	7.078	7.078	0.000	0.000	0.000	0.000
201	A	206	SER	0	0.037	0.020	43.925	-0.152	-0.152	0.000	0.000	0.000	0.000
202	A	207	ILE	0	-0.040	-0.022	40.895	0.048	0.048	0.000	0.000	0.000	0.000
203	A	208	ASP	-1	-0.736	-0.847	39.343	-8.279	-8.279	0.000	0.000	0.000	0.000
204	A	209	ILE	0	0.006	0.012	41.505	-0.113	-0.113	0.000	0.000	0.000	0.000
205	A	210	TRP	0	0.028	0.021	43.780	0.112	0.112	0.000	0.000	0.000	0.000
206	A	211	SER	0	-0.045	-0.032	39.406	0.001	0.001	0.000	0.000	0.000	0.000
207	A	212	VAL	0	0.039	0.010	39.657	-0.092	-0.092	0.000	0.000	0.000	0.000
208	A	213	GLY	0	0.038	0.022	41.567	0.029	0.029	0.000	0.000	0.000	0.000
209	A	214	CYS	0	-0.116	-0.059	41.797	0.078	0.078	0.000	0.000	0.000	0.000
210	A	215	ILE	0	0.014	0.006	36.908	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.010	0.017	40.550	-0.035	-0.035	0.000	0.000	0.000	0.000
212	A	217	ALA	0	0.023	0.000	43.535	0.067	0.067	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.841	-0.881	38.489	-8.304	-8.304	0.000	0.000	0.000	0.000
214	A	219	MET	0	-0.044	-0.026	39.562	-0.100	-0.100	0.000	0.000	0.000	0.000
215	A	220	LEU	0	-0.030	-0.004	41.747	0.055	0.055	0.000	0.000	0.000	0.000
216	A	221	SER	0	-0.061	-0.048	44.007	0.124	0.124	0.000	0.000	0.000	0.000
217	A	222	ASN	0	-0.050	-0.038	39.026	0.191	0.191	0.000	0.000	0.000	0.000
218	A	223	ARG	1	0.905	0.958	40.650	7.024	7.024	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.001	0.031	39.594	0.124	0.124	0.000	0.000	0.000	0.000
220	A	225	ILE	0	0.041	0.016	41.643	0.144	0.144	0.000	0.000	0.000	0.000
221	A	226	PHE	0	0.027	0.003	44.145	0.170	0.170	0.000	0.000	0.000	0.000
222	A	227	PRO	0	0.024	0.027	42.304	-0.139	-0.139	0.000	0.000	0.000	0.000
223	A	228	GLY	0	0.009	0.018	43.304	0.050	0.050	0.000	0.000	0.000	0.000
224	A	229	LYS	1	0.948	0.957	42.144	6.621	6.621	0.000	0.000	0.000	0.000
225	A	230	HIS	0	0.038	0.002	42.172	-0.219	-0.219	0.000	0.000	0.000	0.000
226	A	231	TYR	0	0.058	0.014	40.708	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.071	0.043	45.367	0.051	0.051	0.000	0.000	0.000	0.000
228	A	233	ASP	-1	-0.843	-0.913	46.597	-6.712	-6.712	0.000	0.000	0.000	0.000
229	A	234	GLN	0	-0.001	0.005	43.228	-0.032	-0.032	0.000	0.000	0.000	0.000
230	A	235	LEU	0	0.034	0.018	46.419	0.055	0.055	0.000	0.000	0.000	0.000
231	A	236	ASN	0	-0.027	-0.027	49.542	0.242	0.242	0.000	0.000	0.000	0.000
232	A	237	HIS	0	-0.024	-0.022	47.843	0.097	0.097	0.000	0.000	0.000	0.000
233	A	238	ILE	0	-0.006	0.008	46.391	0.077	0.077	0.000	0.000	0.000	0.000
234	A	239	LEU	0	0.008	-0.008	50.249	0.081	0.081	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.038	-0.004	52.912	0.135	0.135	0.000	0.000	0.000	0.000
236	A	241	ILE	0	-0.010	-0.002	50.577	0.065	0.065	0.000	0.000	0.000	0.000
237	A	242	LEU	0	-0.013	-0.014	51.421	0.100	0.100	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.008	0.018	55.001	0.105	0.105	0.000	0.000	0.000	0.000
239	A	244	SER	0	-0.011	-0.021	56.987	-0.104	-0.104	0.000	0.000	0.000	0.000
240	A	245	PRO	0	-0.025	-0.003	56.392	0.042	0.042	0.000	0.000	0.000	0.000
241	A	246	SER	0	0.024	0.000	58.968	0.129	0.129	0.000	0.000	0.000	0.000
242	A	247	GLN	0	0.015	-0.013	61.521	-0.038	-0.038	0.000	0.000	0.000	0.000
243	A	248	GLU	-1	-0.837	-0.913	61.300	-5.235	-5.235	0.000	0.000	0.000	0.000
244	A	249	ASP	-1	-0.805	-0.882	57.458	-5.636	-5.636	0.000	0.000	0.000	0.000
245	A	250	LEU	0	-0.001	-0.012	58.328	-0.084	-0.084	0.000	0.000	0.000	0.000
246	A	251	ASN	0	-0.017	0.000	59.998	-0.050	-0.050	0.000	0.000	0.000	0.000
247	A	252	CYS	0	-0.007	0.007	57.035	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	253	ILE	0	-0.060	-0.017	53.899	-0.137	-0.137	0.000	0.000	0.000	0.000
249	A	254	ILE	0	0.036	0.012	54.888	0.078	0.078	0.000	0.000	0.000	0.000
250	A	255	ASN	0	-0.001	-0.004	52.862	0.174	0.174	0.000	0.000	0.000	0.000
251	A	256	LEU	0	0.039	0.019	56.098	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	257	LYS	1	0.985	0.986	54.961	5.904	5.904	0.000	0.000	0.000	0.000
253	A	258	ALA	0	-0.013	0.012	53.618	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	259	ARG	1	0.870	0.927	55.558	5.405	5.405	0.000	0.000	0.000	0.000
255	A	260	ASN	0	-0.023	-0.027	58.741	0.023	0.023	0.000	0.000	0.000	0.000
256	A	261	TYR	0	0.029	0.017	53.234	0.032	0.032	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.003	-0.005	54.448	0.019	0.019	0.000	0.000	0.000	0.000
258	A	263	LEU	0	-0.018	-0.007	58.060	0.043	0.043	0.000	0.000	0.000	0.000
259	A	264	SER	0	-0.082	-0.039	59.432	0.061	0.061	0.000	0.000	0.000	0.000
260	A	265	LEU	0	-0.023	0.002	55.335	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.016	-0.006	59.093	0.068	0.068	0.000	0.000	0.000	0.000
262	A	267	HIS	0	-0.012	-0.019	60.403	-0.092	-0.092	0.000	0.000	0.000	0.000
263	A	268	LYS	1	0.870	0.950	54.648	5.844	5.844	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.008	0.010	60.353	0.028	0.028	0.000	0.000	0.000	0.000
265	A	270	LYS	1	0.904	0.951	55.836	5.691	5.691	0.000	0.000	0.000	0.000
266	A	271	VAL	0	-0.050	-0.026	55.221	0.099	0.099	0.000	0.000	0.000	0.000
267	A	272	PRO	0	-0.032	-0.003	56.329	-0.066	-0.066	0.000	0.000	0.000	0.000
268	A	273	TRP	0	0.068	-0.013	50.215	-0.060	-0.060	0.000	0.000	0.000	0.000
269	A	274	ASN	0	0.041	0.020	53.725	-0.098	-0.098	0.000	0.000	0.000	0.000
270	A	275	ARG	1	0.938	0.971	56.062	5.525	5.525	0.000	0.000	0.000	0.000
271	A	276	LEU	0	-0.062	-0.024	50.929	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	277	PHE	0	0.021	0.003	47.433	-0.121	-0.121	0.000	0.000	0.000	0.000
273	A	278	PRO	0	-0.011	-0.007	51.628	0.040	0.040	0.000	0.000	0.000	0.000
274	A	279	ASN	0	-0.039	-0.020	48.200	0.146	0.146	0.000	0.000	0.000	0.000
275	A	280	ALA	0	-0.021	-0.002	50.351	-0.057	-0.057	0.000	0.000	0.000	0.000
276	A	281	ASP	-1	-0.754	-0.867	50.715	-6.060	-6.060	0.000	0.000	0.000	0.000
277	A	282	SER	0	0.022	-0.013	52.469	-0.058	-0.058	0.000	0.000	0.000	0.000
278	A	283	LYS	1	0.845	0.927	52.908	5.910	5.910	0.000	0.000	0.000	0.000
279	A	284	ALA	0	0.052	0.031	48.665	-0.043	-0.043	0.000	0.000	0.000	0.000
280	A	285	LEU	0	-0.047	-0.025	50.324	-0.052	-0.052	0.000	0.000	0.000	0.000
281	A	286	ASP	-1	-0.843	-0.898	52.589	-5.761	-5.761	0.000	0.000	0.000	0.000
282	A	287	LEU	0	0.014	0.014	47.811	0.013	0.013	0.000	0.000	0.000	0.000
283	A	288	LEU	0	0.013	0.000	47.171	-0.060	-0.060	0.000	0.000	0.000	0.000
284	A	289	ASP	-1	-0.866	-0.907	49.917	-5.867	-5.867	0.000	0.000	0.000	0.000
285	A	290	LYS	1	0.902	0.950	52.450	5.794	5.794	0.000	0.000	0.000	0.000
286	A	291	MET	0	-0.012	0.003	44.397	-0.042	-0.042	0.000	0.000	0.000	0.000
287	A	292	LEU	0	-0.053	-0.031	46.028	-0.117	-0.117	0.000	0.000	0.000	0.000
288	A	293	THR	0	0.001	0.001	49.743	0.132	0.132	0.000	0.000	0.000	0.000
289	A	294	PHE	0	0.005	-0.009	51.554	-0.116	-0.116	0.000	0.000	0.000	0.000
290	A	295	ASN	0	0.035	0.006	52.191	-0.114	-0.114	0.000	0.000	0.000	0.000
291	A	296	PRO	0	-0.008	-0.005	50.052	0.006	0.006	0.000	0.000	0.000	0.000
292	A	297	HIS	0	0.027	0.005	51.506	-0.047	-0.047	0.000	0.000	0.000	0.000
293	A	298	LYS	1	0.866	0.932	54.331	5.427	5.427	0.000	0.000	0.000	0.000
294	A	299	ARG	1	0.703	0.848	47.220	6.709	6.709	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.012	0.012	48.975	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	301	GLU	-1	-0.881	-0.940	48.641	-6.442	-6.442	0.000	0.000	0.000	0.000
297	A	302	VAL	0	0.016	-0.007	42.941	0.018	0.018	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.874	-0.954	46.329	-6.820	-6.820	0.000	0.000	0.000	0.000
299	A	304	GLN	0	-0.023	-0.014	48.465	0.097	0.097	0.000	0.000	0.000	0.000
300	A	305	ALA	0	-0.037	-0.024	47.027	0.069	0.069	0.000	0.000	0.000	0.000
301	A	306	LEU	0	-0.068	-0.027	43.689	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	307	ALA	0	0.000	0.012	47.689	0.027	0.027	0.000	0.000	0.000	0.000
303	A	308	HIS	0	-0.027	-0.009	50.538	0.090	0.090	0.000	0.000	0.000	0.000
304	A	309	PRO	0	0.042	-0.002	51.444	-0.082	-0.082	0.000	0.000	0.000	0.000
305	A	310	TYR	0	-0.058	-0.048	46.288	-0.065	-0.065	0.000	0.000	0.000	0.000
306	A	311	LEU	0	-0.010	-0.013	45.522	-0.126	-0.126	0.000	0.000	0.000	0.000
307	A	312	GLU	-1	-0.856	-0.907	48.782	-5.971	-5.971	0.000	0.000	0.000	0.000
308	A	313	GLN	0	-0.054	-0.035	47.871	0.080	0.080	0.000	0.000	0.000	0.000
309	A	314	TYR	0	-0.044	-0.041	44.602	-0.122	-0.122	0.000	0.000	0.000	0.000
310	A	315	TYR	0	-0.046	-0.009	46.390	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.789	-0.897	46.677	-6.590	-6.590	0.000	0.000	0.000	0.000
312	A	317	PRO	0	-0.080	-0.037	46.878	-0.146	-0.146	0.000	0.000	0.000	0.000
313	A	318	SER	0	-0.073	-0.038	47.938	0.006	0.006	0.000	0.000	0.000	0.000
314	A	319	ASP	-1	-0.880	-0.929	42.368	-7.830	-7.830	0.000	0.000	0.000	0.000
315	A	320	GLU	-1	-0.779	-0.896	42.648	-7.228	-7.228	0.000	0.000	0.000	0.000
316	A	321	PRO	0	0.040	0.024	39.661	0.142	0.142	0.000	0.000	0.000	0.000
317	A	322	ILE	0	-0.009	-0.015	41.616	-0.058	-0.058	0.000	0.000	0.000	0.000
318	A	323	ALA	0	-0.011	-0.015	39.242	-0.124	-0.124	0.000	0.000	0.000	0.000
319	A	324	GLU	-1	-0.859	-0.922	38.355	-8.298	-8.298	0.000	0.000	0.000	0.000
320	A	325	ALA	0	0.014	0.004	39.695	0.176	0.176	0.000	0.000	0.000	0.000
321	A	326	PRO	0	-0.011	0.005	39.747	-0.276	-0.276	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.037	-0.013	34.008	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	328	LYS	1	0.837	0.900	40.067	7.250	7.250	0.000	0.000	0.000	0.000
324	A	329	PHE	0	0.018	-0.005	40.902	-0.190	-0.190	0.000	0.000	0.000	0.000
325	A	330	ASP	-1	-0.911	-0.950	39.311	-8.161	-8.161	0.000	0.000	0.000	0.000
326	A	331	MET	0	-0.036	-0.023	34.994	-0.378	-0.378	0.000	0.000	0.000	0.000
327	A	332	GLU	-1	-0.788	-0.874	36.858	-7.789	-7.789	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.035	0.002	38.897	0.070	0.070	0.000	0.000	0.000	0.000
329	A	334	ASP	-1	-0.750	-0.845	33.792	-9.403	-9.403	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.878	-0.918	34.630	-8.725	-8.725	0.000	0.000	0.000	0.000
331	A	336	LEU	0	-0.048	-0.026	33.983	0.149	0.149	0.000	0.000	0.000	0.000
332	A	337	PRO	0	0.023	-0.011	33.759	-0.207	-0.207	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.887	0.937	27.687	10.900	10.900	0.000	0.000	0.000	0.000
334	A	339	GLU	-1	-0.834	-0.903	28.421	-10.825	-10.825	0.000	0.000	0.000	0.000
335	A	340	LYS	1	0.895	0.925	28.977	9.453	9.453	0.000	0.000	0.000	0.000
336	A	341	LEU	0	-0.004	0.007	29.087	-0.168	-0.168	0.000	0.000	0.000	0.000
337	A	342	LYS	1	0.827	0.921	21.079	14.140	14.140	0.000	0.000	0.000	0.000
338	A	343	GLU	-1	-0.853	-0.919	25.423	-10.822	-10.822	0.000	0.000	0.000	0.000
339	A	344	LEU	0	0.034	0.020	27.386	-0.167	-0.167	0.000	0.000	0.000	0.000
340	A	345	ILE	0	-0.011	-0.004	22.554	-0.206	-0.206	0.000	0.000	0.000	0.000
341	A	346	PHE	0	-0.045	-0.010	20.721	-0.562	-0.562	0.000	0.000	0.000	0.000
342	A	347	GLU	-1	-0.922	-0.954	23.966	-10.703	-10.703	0.000	0.000	0.000	0.000
343	A	348	GLU	-1	-0.826	-0.908	26.159	-11.039	-11.039	0.000	0.000	0.000	0.000
344	A	349	THR	0	-0.050	-0.050	20.627	-0.422	-0.422	0.000	0.000	0.000	0.000
345	A	350	ALA	0	-0.003	0.000	21.554	-0.704	-0.704	0.000	0.000	0.000	0.000
346	A	351	ARG	1	0.939	0.976	22.820	11.603	11.603	0.000	0.000	0.000	0.000
347	A	352	PHE	0	0.006	0.002	19.630	0.201	0.201	0.000	0.000	0.000	0.000
348	A	353	GLN	0	-0.044	-0.009	16.773	-1.230	-1.230	0.000	0.000	0.000	0.000
349	A	354	PRO	0	-0.012	-0.028	15.574	0.618	0.618	0.000	0.000	0.000	0.000
350	A	355	GLY	0	-0.010	-0.002	18.647	0.298	0.298	0.000	0.000	0.000	0.000
351	A	356	TYR	0	-0.020	0.015	22.085	0.547	0.547	0.000	0.000	0.000	0.000
352	A	357	ARG	1	0.855	0.920	24.221	11.778	11.778	0.000	0.000	0.000	0.000
353	A	358	SER	-1	-0.866	-0.926	28.004	-10.966	-10.966	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ALA)