FMO DATABASE

FMODB ID: LZYK9

Calculation Name: 2OZA-A-Xray372

Preferred Name: MAP kinase-activated protein kinase 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2OZA

Chain ID: A

ChEMBL ID: CHEMBL2208

UniProt ID: P49137

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	332
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5222993.69941
FMO2-HF: Nuclear repulsion	5085938.326331
FMO2-HF: Total energy	-137055.373079
FMO2-MP2: Total energy	-137448.100342

3D Structure

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:51:GLY)

Summations of interaction energy for fragment #1(A:51:GLY)

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.
-2.498	1.66	0.573	-2.632	-2.101	-0.012

Interaction energy analysis for fragmet #1(A:51:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.027

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	53	GLN	0	-0.063	-0.041	3.112	0.248	2.034	0.013	-1.033	-0.766	0.004
4	A	54	ILE	0	-0.042	-0.006	6.526	0.575	0.575	0.000	0.000	0.000	0.000
5	A	55	LYS	1	0.883	0.917	9.369	1.016	1.016	0.000	0.000	0.000	0.000
6	A	56	LYS	1	0.874	0.902	10.714	0.949	0.949	0.000	0.000	0.000	0.000
7	A	57	ASN	0	-0.039	-0.005	15.445	0.003	0.003	0.000	0.000	0.000	0.000
8	A	58	ALA	0	0.040	0.025	18.208	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	59	ILE	0	0.025	0.009	17.844	0.002	0.002	0.000	0.000	0.000	0.000
10	A	60	ILE	0	-0.014	-0.018	20.137	0.010	0.010	0.000	0.000	0.000	0.000
11	A	61	ASP	-1	-0.798	-0.883	21.479	-0.356	-0.356	0.000	0.000	0.000	0.000
12	A	62	ASP	-1	-0.780	-0.833	18.721	-0.522	-0.522	0.000	0.000	0.000	0.000
13	A	63	TYR	0	-0.036	-0.038	16.537	0.052	0.052	0.000	0.000	0.000	0.000
14	A	64	LYS	1	0.921	0.964	22.926	0.212	0.212	0.000	0.000	0.000	0.000
15	A	65	VAL	0	0.027	0.002	23.012	0.005	0.005	0.000	0.000	0.000	0.000
16	A	66	THR	0	-0.062	-0.040	25.705	0.023	0.023	0.000	0.000	0.000	0.000
17	A	67	SER	0	0.019	-0.005	28.301	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	68	GLN	0	-0.019	-0.011	29.897	0.000	0.000	0.000	0.000	0.000	0.000
19	A	69	VAL	0	0.024	0.011	28.373	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	70	LEU	0	-0.016	-0.011	24.284	0.009	0.009	0.000	0.000	0.000	0.000
21	A	71	GLY	0	0.034	0.024	27.587	0.010	0.010	0.000	0.000	0.000	0.000
22	A	72	LEU	0	-0.040	-0.026	26.808	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	73	GLY	0	0.069	0.037	23.575	0.006	0.006	0.000	0.000	0.000	0.000
24	A	74	ILE	0	0.007	-0.003	21.821	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	75	ASN	0	-0.030	-0.024	19.664	0.013	0.013	0.000	0.000	0.000	0.000
26	A	76	GLY	0	-0.009	-0.008	22.548	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	77	LYS	1	0.912	0.977	23.533	0.207	0.207	0.000	0.000	0.000	0.000
28	A	78	VAL	0	0.007	0.009	21.889	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	79	LEU	0	-0.029	-0.014	23.529	0.021	0.021	0.000	0.000	0.000	0.000
30	A	80	GLN	0	0.071	0.039	23.756	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	81	ILE	0	-0.049	-0.014	19.919	0.007	0.007	0.000	0.000	0.000	0.000
32	A	82	PHE	0	0.029	0.020	24.387	0.004	0.004	0.000	0.000	0.000	0.000
33	A	83	ASN	0	0.028	0.025	20.456	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	84	LYS	1	0.804	0.865	22.884	0.333	0.333	0.000	0.000	0.000	0.000
35	A	85	ARG	1	0.828	0.896	20.310	0.453	0.453	0.000	0.000	0.000	0.000
36	A	86	THR	0	-0.024	-0.046	22.365	0.016	0.016	0.000	0.000	0.000	0.000
37	A	87	GLN	0	-0.050	-0.024	25.276	0.028	0.028	0.000	0.000	0.000	0.000
38	A	88	GLU	-1	-0.839	-0.879	21.004	-0.349	-0.349	0.000	0.000	0.000	0.000
39	A	89	LYS	1	0.834	0.905	23.889	0.166	0.166	0.000	0.000	0.000	0.000
40	A	90	PHE	0	-0.004	-0.020	19.408	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	91	ALA	0	0.048	0.020	20.567	0.030	0.030	0.000	0.000	0.000	0.000
42	A	92	LEU	0	-0.045	-0.015	18.215	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	93	LYS	1	0.815	0.876	16.386	0.287	0.287	0.000	0.000	0.000	0.000
44	A	94	MET	0	-0.053	-0.029	18.090	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	95	LEU	0	0.049	0.029	14.584	0.033	0.033	0.000	0.000	0.000	0.000
46	A	96	GLN	0	0.062	0.040	18.322	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	97	ASP	-1	-0.823	-0.889	14.499	-0.432	-0.432	0.000	0.000	0.000	0.000
48	A	98	CYS	0	-0.031	0.007	15.728	0.054	0.054	0.000	0.000	0.000	0.000
49	A	99	PRO	0	0.056	0.007	13.253	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	100	LYS	1	0.905	0.968	13.001	0.005	0.005	0.000	0.000	0.000	0.000
51	A	101	ALA	0	0.039	0.016	13.844	0.006	0.006	0.000	0.000	0.000	0.000
52	A	102	ARG	1	0.788	0.839	9.707	0.622	0.622	0.000	0.000	0.000	0.000
53	A	103	ARG	1	0.987	1.009	8.941	-0.350	-0.350	0.000	0.000	0.000	0.000
54	A	104	GLU	-1	-0.769	-0.874	9.951	-0.208	-0.208	0.000	0.000	0.000	0.000
55	A	105	VAL	0	0.006	-0.009	7.849	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	106	GLU	-1	-0.825	-0.922	2.886	-5.163	-2.995	0.552	-1.518	-1.202	-0.016
57	A	107	LEU	0	-0.011	0.003	6.246	0.144	0.144	0.000	0.000	0.000	0.000
58	A	108	HIS	1	0.836	0.917	8.721	0.342	0.342	0.000	0.000	0.000	0.000
59	A	109	TRP	0	-0.022	0.011	3.565	0.375	0.579	0.008	-0.081	-0.133	0.000
60	A	110	ARG	1	0.897	0.932	4.924	-1.170	-1.170	0.000	0.000	0.000	0.000
61	A	111	ALA	0	0.008	0.011	7.105	0.075	0.075	0.000	0.000	0.000	0.000
62	A	112	SER	0	-0.043	-0.036	9.750	0.019	0.019	0.000	0.000	0.000	0.000
63	A	113	GLN	0	-0.028	-0.008	8.008	-0.040	-0.040	0.000	0.000	0.000	0.000
64	A	114	CYS	0	-0.017	0.026	11.951	0.046	0.046	0.000	0.000	0.000	0.000
65	A	115	PRO	0	0.014	-0.003	15.081	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	116	HIS	1	0.827	0.917	18.372	0.009	0.009	0.000	0.000	0.000	0.000
67	A	117	ILE	0	0.001	0.007	14.258	0.018	0.018	0.000	0.000	0.000	0.000
68	A	118	VAL	0	-0.032	0.000	16.161	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	119	ARG	1	0.988	0.987	12.639	0.615	0.615	0.000	0.000	0.000	0.000
70	A	120	ILE	0	0.003	-0.003	10.178	0.013	0.013	0.000	0.000	0.000	0.000
71	A	121	VAL	0	-0.090	-0.051	11.975	-0.073	-0.073	0.000	0.000	0.000	0.000
72	A	122	ASP	-1	-0.766	-0.853	11.999	-1.036	-1.036	0.000	0.000	0.000	0.000
73	A	123	VAL	0	-0.017	-0.002	9.676	0.102	0.102	0.000	0.000	0.000	0.000
74	A	124	TYR	0	-0.017	-0.021	11.963	-0.158	-0.158	0.000	0.000	0.000	0.000
75	A	125	GLU	-1	-0.813	-0.869	11.887	-0.726	-0.726	0.000	0.000	0.000	0.000
76	A	126	ASN	0	-0.036	-0.041	15.027	0.049	0.049	0.000	0.000	0.000	0.000
77	A	127	LEU	0	0.009	0.011	18.818	0.019	0.019	0.000	0.000	0.000	0.000
78	A	128	TYR	0	0.067	0.030	22.187	0.007	0.007	0.000	0.000	0.000	0.000
79	A	129	ALA	0	0.018	0.003	24.282	0.013	0.013	0.000	0.000	0.000	0.000
80	A	130	GLY	0	0.048	0.025	27.081	0.010	0.010	0.000	0.000	0.000	0.000
81	A	131	ARG	1	0.894	0.952	23.978	0.190	0.190	0.000	0.000	0.000	0.000
82	A	132	LYS	1	0.935	0.961	16.419	0.319	0.319	0.000	0.000	0.000	0.000
83	A	133	CYS	0	-0.034	-0.014	18.861	0.038	0.038	0.000	0.000	0.000	0.000
84	A	134	LEU	0	-0.005	0.005	12.064	-0.046	-0.046	0.000	0.000	0.000	0.000
85	A	135	LEU	0	-0.040	-0.023	15.448	0.075	0.075	0.000	0.000	0.000	0.000
86	A	136	ILE	0	0.037	0.009	12.686	-0.107	-0.107	0.000	0.000	0.000	0.000
87	A	137	VAL	0	0.024	0.021	14.785	0.093	0.093	0.000	0.000	0.000	0.000
88	A	138	MET	0	-0.030	-0.020	14.470	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	139	GLU	-1	-0.772	-0.864	16.993	-0.223	-0.223	0.000	0.000	0.000	0.000
90	A	140	CYS	0	-0.066	-0.008	19.074	0.016	0.016	0.000	0.000	0.000	0.000
91	A	141	LEU	0	-0.003	-0.009	20.689	0.008	0.008	0.000	0.000	0.000	0.000
92	A	142	ASP	-1	-0.817	-0.903	24.424	-0.156	-0.156	0.000	0.000	0.000	0.000
93	A	143	GLY	0	-0.059	-0.031	27.566	0.010	0.010	0.000	0.000	0.000	0.000
94	A	144	GLY	0	0.029	0.019	28.326	0.010	0.010	0.000	0.000	0.000	0.000
95	A	145	GLU	-1	-0.783	-0.890	28.559	-0.056	-0.056	0.000	0.000	0.000	0.000
96	A	146	LEU	0	0.017	0.008	28.157	0.002	0.002	0.000	0.000	0.000	0.000
97	A	147	PHE	0	0.090	0.027	29.978	0.002	0.002	0.000	0.000	0.000	0.000
98	A	148	SER	0	0.011	0.001	32.227	0.000	0.000	0.000	0.000	0.000	0.000
99	A	149	ARG	1	0.830	0.905	30.817	0.073	0.073	0.000	0.000	0.000	0.000
100	A	150	ILE	0	-0.037	-0.008	33.335	0.002	0.002	0.000	0.000	0.000	0.000
101	A	151	GLN	0	-0.015	-0.010	36.735	0.005	0.005	0.000	0.000	0.000	0.000
102	A	152	ASP	-1	-0.851	-0.919	37.364	-0.053	-0.053	0.000	0.000	0.000	0.000
103	A	153	ARG	1	0.722	0.853	35.978	0.030	0.030	0.000	0.000	0.000	0.000
104	A	154	GLY	0	-0.022	-0.007	41.425	0.000	0.000	0.000	0.000	0.000	0.000
105	A	155	ASP	-1	-0.756	-0.852	43.792	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	156	GLN	0	-0.024	-0.012	40.468	0.002	0.002	0.000	0.000	0.000	0.000
107	A	157	ALA	0	0.016	0.005	43.544	0.002	0.002	0.000	0.000	0.000	0.000
108	A	158	PHE	0	0.009	0.002	34.900	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	159	THR	0	-0.001	-0.023	39.251	0.003	0.003	0.000	0.000	0.000	0.000
110	A	160	GLU	-1	-0.758	-0.893	38.244	0.017	0.017	0.000	0.000	0.000	0.000
111	A	161	ARG	1	0.875	0.914	36.879	0.000	0.000	0.000	0.000	0.000	0.000
112	A	162	GLU	-1	-0.775	-0.851	34.868	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	163	ALA	0	0.022	0.012	33.382	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	164	SER	0	-0.006	0.006	32.537	0.001	0.001	0.000	0.000	0.000	0.000
115	A	165	GLU	-1	-0.772	-0.878	30.337	0.007	0.007	0.000	0.000	0.000	0.000
116	A	166	ILE	0	-0.036	-0.007	28.967	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	167	MET	0	-0.012	0.008	27.755	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	168	LYS	1	0.801	0.895	26.595	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	169	SER	0	-0.033	-0.022	24.779	0.003	0.003	0.000	0.000	0.000	0.000
120	A	170	ILE	0	-0.031	-0.019	23.093	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	171	GLY	0	0.033	0.007	22.388	0.010	0.010	0.000	0.000	0.000	0.000
122	A	172	GLU	-1	-0.816	-0.924	21.217	0.033	0.033	0.000	0.000	0.000	0.000
123	A	173	ALA	0	-0.025	-0.020	18.292	0.017	0.017	0.000	0.000	0.000	0.000
124	A	174	ILE	0	0.005	-0.003	17.567	0.025	0.025	0.000	0.000	0.000	0.000
125	A	175	GLN	0	0.021	0.008	18.792	0.024	0.024	0.000	0.000	0.000	0.000
126	A	176	TYR	0	-0.007	-0.008	10.197	0.043	0.043	0.000	0.000	0.000	0.000
127	A	177	LEU	0	-0.008	0.003	12.989	0.069	0.069	0.000	0.000	0.000	0.000
128	A	178	HIS	0	-0.035	-0.036	14.608	0.084	0.084	0.000	0.000	0.000	0.000
129	A	179	SER	0	-0.059	-0.021	15.694	0.046	0.046	0.000	0.000	0.000	0.000
130	A	180	ILE	0	-0.020	-0.003	9.677	0.089	0.089	0.000	0.000	0.000	0.000
131	A	181	ASN	0	0.039	0.001	11.706	0.052	0.052	0.000	0.000	0.000	0.000
132	A	182	ILE	0	-0.028	0.005	9.513	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	183	ALA	0	0.012	0.003	13.852	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	184	HIS	0	-0.035	-0.038	16.501	0.016	0.016	0.000	0.000	0.000	0.000
135	A	185	ARG	1	0.750	0.838	17.855	-0.140	-0.140	0.000	0.000	0.000	0.000
136	A	186	ASP	-1	-0.798	-0.877	20.848	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	187	VAL	0	0.013	0.017	21.242	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	188	LYS	1	0.864	0.920	23.436	0.043	0.043	0.000	0.000	0.000	0.000
139	A	189	PRO	0	0.034	0.008	26.041	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	190	GLU	-1	-0.773	-0.877	26.392	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	191	ASN	0	-0.072	-0.034	22.047	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	192	LEU	0	-0.014	0.004	22.459	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	193	LEU	0	0.024	0.014	23.796	0.000	0.000	0.000	0.000	0.000	0.000
144	A	194	TYR	0	0.010	0.008	24.701	0.001	0.001	0.000	0.000	0.000	0.000
145	A	195	THR	0	0.011	-0.010	22.599	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	196	SER	0	-0.013	-0.006	25.232	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	197	LYS	1	0.923	0.958	28.932	0.079	0.079	0.000	0.000	0.000	0.000
148	A	198	ARG	1	0.957	0.993	30.974	0.111	0.111	0.000	0.000	0.000	0.000
149	A	199	PRO	0	0.049	0.009	32.356	0.000	0.000	0.000	0.000	0.000	0.000
150	A	200	ASN	0	-0.007	-0.003	29.061	0.005	0.005	0.000	0.000	0.000	0.000
151	A	201	ALA	0	-0.063	-0.005	27.968	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	202	ILE	0	0.053	0.028	22.201	0.010	0.010	0.000	0.000	0.000	0.000
153	A	203	LEU	0	0.012	0.016	24.884	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	204	LYS	1	0.781	0.870	18.069	0.199	0.199	0.000	0.000	0.000	0.000
155	A	205	LEU	0	0.042	0.030	18.355	0.001	0.001	0.000	0.000	0.000	0.000
156	A	206	THR	0	-0.009	-0.033	18.352	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	207	ASP	-1	-0.802	-0.873	17.023	-0.199	-0.199	0.000	0.000	0.000	0.000
158	A	208	PHE	0	0.032	-0.004	12.422	0.023	0.023	0.000	0.000	0.000	0.000
159	A	209	GLY	0	-0.028	0.000	15.855	0.033	0.033	0.000	0.000	0.000	0.000
160	A	210	PHE	0	0.014	0.010	17.749	0.010	0.010	0.000	0.000	0.000	0.000
161	A	211	ALA	0	0.009	0.026	14.378	0.031	0.031	0.000	0.000	0.000	0.000
162	A	212	LYS	1	0.775	0.896	13.717	-0.292	-0.292	0.000	0.000	0.000	0.000
163	A	213	GLU	-1	-0.860	-0.923	9.654	0.823	0.823	0.000	0.000	0.000	0.000
164	A	214	THR	0	-0.066	-0.062	13.514	-0.045	-0.045	0.000	0.000	0.000	0.000
165	A	215	THR	0	0.003	0.005	16.509	0.062	0.062	0.000	0.000	0.000	0.000
166	A	216	SER	0	0.005	0.011	18.335	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	217	HIS	0	-0.066	-0.033	19.776	0.007	0.007	0.000	0.000	0.000	0.000
168	A	218	ASN	0	0.009	0.004	23.434	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	219	SER	0	0.021	0.015	26.448	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	220	LEU	0	0.006	-0.002	28.813	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	221	THR	0	0.022	0.019	32.497	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	222	THR	0	-0.037	-0.021	34.760	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	223	PRO	0	0.023	0.015	37.338	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	224	CYS	0	-0.024	-0.024	40.894	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	225	TYR	0	-0.001	0.007	43.870	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	226	THR	0	0.013	0.013	42.561	0.004	0.004	0.000	0.000	0.000	0.000
177	A	227	PRO	0	-0.027	-0.015	45.094	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	228	TYR	0	0.016	0.004	47.026	0.000	0.000	0.000	0.000	0.000	0.000
179	A	229	TYR	0	-0.021	0.003	46.262	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	230	VAL	0	0.014	0.004	41.996	0.002	0.002	0.000	0.000	0.000	0.000
181	A	231	ALA	0	0.017	0.010	40.312	0.000	0.000	0.000	0.000	0.000	0.000
182	A	232	PRO	0	-0.021	-0.015	39.163	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	233	GLU	-1	-0.774	-0.878	32.417	0.122	0.122	0.000	0.000	0.000	0.000
184	A	234	VAL	0	-0.025	-0.005	31.407	0.002	0.002	0.000	0.000	0.000	0.000
185	A	235	LEU	0	-0.031	-0.022	30.323	0.006	0.006	0.000	0.000	0.000	0.000
186	A	236	GLY	0	0.049	0.020	26.986	0.010	0.010	0.000	0.000	0.000	0.000
187	A	237	PRO	0	-0.039	-0.017	23.972	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	238	GLU	-1	-0.786	-0.901	20.337	0.245	0.245	0.000	0.000	0.000	0.000
189	A	239	LYS	1	0.815	0.906	22.861	-0.130	-0.130	0.000	0.000	0.000	0.000
190	A	240	TYR	0	0.019	0.008	25.277	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	241	ASP	-1	-0.769	-0.854	19.827	0.204	0.204	0.000	0.000	0.000	0.000
192	A	242	LYS	1	0.871	0.907	17.639	-0.376	-0.376	0.000	0.000	0.000	0.000
193	A	243	SER	0	0.015	0.001	21.786	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	244	CYS	0	0.031	0.036	23.502	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	245	ASP	-1	-0.726	-0.846	20.043	0.109	0.109	0.000	0.000	0.000	0.000
196	A	246	MET	0	-0.038	-0.001	23.637	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	247	TRP	0	0.073	0.035	26.550	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	248	SER	0	0.007	-0.015	25.633	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	249	LEU	0	-0.042	-0.024	24.484	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	250	GLY	0	0.035	0.014	28.127	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	251	VAL	0	0.007	-0.001	31.135	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	252	ILE	0	-0.028	-0.015	27.217	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	253	MET	0	0.011	-0.003	31.260	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	254	TYR	0	-0.021	-0.035	33.019	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	255	ILE	0	0.015	0.021	33.132	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	256	LEU	0	-0.031	-0.029	30.964	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	257	LEU	0	-0.010	0.010	35.543	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	258	CYS	0	-0.070	-0.001	38.795	0.000	0.000	0.000	0.000	0.000	0.000
209	A	259	GLY	0	-0.004	-0.006	38.972	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	260	TYR	0	-0.020	-0.033	39.523	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	261	PRO	0	0.054	0.024	36.488	0.002	0.002	0.000	0.000	0.000	0.000
212	A	262	PRO	0	-0.046	-0.006	35.919	0.000	0.000	0.000	0.000	0.000	0.000
213	A	263	PHE	0	-0.017	-0.021	33.506	0.004	0.004	0.000	0.000	0.000	0.000
214	A	264	TYR	0	0.063	0.028	39.625	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	265	SER	0	-0.008	-0.008	42.432	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	266	ASN	0	0.036	0.001	42.805	0.004	0.004	0.000	0.000	0.000	0.000
217	A	267	HIS	0	-0.014	0.004	46.164	0.002	0.002	0.000	0.000	0.000	0.000
218	A	268	GLY	0	0.016	0.030	48.374	0.000	0.000	0.000	0.000	0.000	0.000
219	A	269	LEU	0	-0.039	-0.028	48.797	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	278	ARG	1	0.842	0.892	47.683	0.009	0.009	0.000	0.000	0.000	0.000
221	A	279	ILE	0	0.049	0.028	46.617	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	280	ARG	1	0.705	0.803	44.638	0.003	0.003	0.000	0.000	0.000	0.000
223	A	281	MET	0	0.028	0.036	42.840	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	282	GLY	0	0.055	0.046	42.056	0.001	0.001	0.000	0.000	0.000	0.000
225	A	283	GLN	0	-0.018	-0.014	41.840	0.001	0.001	0.000	0.000	0.000	0.000
226	A	284	TYR	0	-0.029	-0.037	36.052	0.004	0.004	0.000	0.000	0.000	0.000
227	A	285	GLU	-1	-0.918	-0.935	41.280	0.022	0.022	0.000	0.000	0.000	0.000
228	A	286	PHE	0	0.024	-0.004	39.375	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	287	PRO	0	0.012	0.016	44.381	0.000	0.000	0.000	0.000	0.000	0.000
230	A	288	ASN	0	0.044	0.057	46.949	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	289	PRO	0	0.025	0.001	49.633	0.000	0.000	0.000	0.000	0.000	0.000
232	A	290	GLU	-1	-0.810	-0.883	44.415	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	291	TRP	0	0.034	0.000	38.461	0.002	0.002	0.000	0.000	0.000	0.000
234	A	292	SER	0	-0.064	-0.052	45.353	0.002	0.002	0.000	0.000	0.000	0.000
235	A	293	GLU	-1	-0.917	-0.953	46.418	0.008	0.008	0.000	0.000	0.000	0.000
236	A	294	VAL	0	-0.042	-0.003	40.816	0.001	0.001	0.000	0.000	0.000	0.000
237	A	295	SER	0	0.037	0.021	42.186	0.003	0.003	0.000	0.000	0.000	0.000
238	A	296	GLU	-1	-0.747	-0.861	42.295	0.033	0.033	0.000	0.000	0.000	0.000
239	A	297	GLU	-1	-0.934	-0.960	39.908	0.044	0.044	0.000	0.000	0.000	0.000
240	A	298	VAL	0	-0.022	-0.004	37.212	0.005	0.005	0.000	0.000	0.000	0.000
241	A	299	LYS	1	0.852	0.932	37.741	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	300	MET	0	0.013	0.007	39.217	0.002	0.002	0.000	0.000	0.000	0.000
243	A	301	LEU	0	-0.006	0.006	32.155	0.006	0.006	0.000	0.000	0.000	0.000
244	A	302	ILE	0	0.036	0.013	34.682	0.005	0.005	0.000	0.000	0.000	0.000
245	A	303	ARG	1	0.799	0.856	35.368	-0.034	-0.034	0.000	0.000	0.000	0.000
246	A	304	ASN	0	-0.051	-0.033	34.212	0.009	0.009	0.000	0.000	0.000	0.000
247	A	305	LEU	0	0.003	0.006	29.194	0.008	0.008	0.000	0.000	0.000	0.000
248	A	306	LEU	0	-0.024	-0.018	31.689	0.004	0.004	0.000	0.000	0.000	0.000
249	A	307	LYS	1	0.804	0.928	34.146	-0.086	-0.086	0.000	0.000	0.000	0.000
250	A	308	THR	0	0.070	0.027	33.508	0.003	0.003	0.000	0.000	0.000	0.000
251	A	309	GLU	-1	-0.834	-0.882	32.768	0.111	0.111	0.000	0.000	0.000	0.000
252	A	310	PRO	0	-0.031	-0.028	28.517	0.002	0.002	0.000	0.000	0.000	0.000
253	A	311	THR	0	-0.085	-0.070	29.070	0.008	0.008	0.000	0.000	0.000	0.000
254	A	312	GLN	0	0.020	0.011	30.557	0.000	0.000	0.000	0.000	0.000	0.000
255	A	313	ARG	1	0.762	0.880	28.252	-0.100	-0.100	0.000	0.000	0.000	0.000
256	A	314	MET	0	-0.039	0.003	29.833	0.006	0.006	0.000	0.000	0.000	0.000
257	A	315	THR	0	-0.022	-0.063	25.264	0.007	0.007	0.000	0.000	0.000	0.000
258	A	316	ILE	0	0.041	-0.003	21.429	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	317	THR	0	-0.044	-0.014	23.600	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	318	GLU	-1	-0.738	-0.830	25.995	0.125	0.125	0.000	0.000	0.000	0.000
261	A	319	PHE	0	-0.014	-0.016	26.665	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	320	MET	0	-0.027	-0.008	24.174	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	321	ASN	0	-0.043	-0.030	27.686	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	322	HIS	0	0.064	0.058	30.345	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	323	PRO	0	0.017	-0.002	32.987	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	324	TRP	0	-0.012	-0.029	32.875	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	325	ILE	0	-0.009	0.014	28.461	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	326	MET	0	0.020	0.012	29.641	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	327	GLN	0	-0.050	-0.036	31.417	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	328	SER	0	0.011	-0.003	32.232	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	329	THR	0	0.029	0.007	34.268	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	330	LYS	1	0.908	0.964	36.160	-0.032	-0.032	0.000	0.000	0.000	0.000
273	A	331	VAL	0	-0.021	0.013	36.062	0.002	0.002	0.000	0.000	0.000	0.000
274	A	332	PRO	0	0.004	0.002	39.084	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	333	GLN	0	0.016	0.013	41.238	0.000	0.000	0.000	0.000	0.000	0.000
276	A	334	THR	0	0.047	0.032	42.914	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	335	PRO	0	0.000	-0.004	42.862	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	336	LEU	0	-0.003	0.010	38.846	0.003	0.003	0.000	0.000	0.000	0.000
279	A	337	HIS	0	0.043	0.026	42.980	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	338	THR	0	-0.012	-0.021	37.418	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	339	SER	0	0.022	0.000	40.388	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	340	ARG	1	0.856	0.925	41.295	0.006	0.006	0.000	0.000	0.000	0.000
283	A	341	VAL	0	-0.037	-0.016	42.793	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	342	LEU	0	0.016	0.013	36.942	0.000	0.000	0.000	0.000	0.000	0.000
285	A	343	LYS	1	0.806	0.890	40.881	0.027	0.027	0.000	0.000	0.000	0.000
286	A	344	GLU	-1	-0.828	-0.866	43.464	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	345	ASP	-1	-0.893	-0.970	44.215	-0.021	-0.021	0.000	0.000	0.000	0.000
288	A	346	LYS	1	0.877	0.948	41.359	0.029	0.029	0.000	0.000	0.000	0.000
289	A	347	GLU	-1	-0.870	-0.932	40.288	-0.033	-0.033	0.000	0.000	0.000	0.000
290	A	348	ARG	1	0.861	0.925	40.226	0.016	0.016	0.000	0.000	0.000	0.000
291	A	349	TRP	0	-0.083	-0.044	32.834	0.006	0.006	0.000	0.000	0.000	0.000
292	A	350	GLU	-1	-0.794	-0.904	34.927	-0.044	-0.044	0.000	0.000	0.000	0.000
293	A	351	ASP	-1	-0.838	-0.913	35.941	-0.015	-0.015	0.000	0.000	0.000	0.000
294	A	352	VAL	0	-0.081	-0.040	34.398	0.004	0.004	0.000	0.000	0.000	0.000
295	A	353	LYS	1	0.763	0.864	31.388	0.052	0.052	0.000	0.000	0.000	0.000
296	A	354	GLU	-1	-0.929	-0.946	31.776	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	355	GLU	-1	-0.843	-0.927	33.151	0.016	0.016	0.000	0.000	0.000	0.000
298	A	356	MET	0	-0.069	-0.025	28.253	0.008	0.008	0.000	0.000	0.000	0.000
299	A	357	THR	0	-0.039	-0.032	27.890	0.003	0.003	0.000	0.000	0.000	0.000
300	A	358	SER	0	-0.077	-0.027	29.401	0.006	0.006	0.000	0.000	0.000	0.000
301	A	359	ALA	0	0.060	0.024	31.491	0.006	0.006	0.000	0.000	0.000	0.000
302	A	360	LEU	0	-0.037	-0.033	25.749	0.010	0.010	0.000	0.000	0.000	0.000
303	A	361	ALA	0	-0.058	-0.028	27.102	0.010	0.010	0.000	0.000	0.000	0.000
304	A	362	THR	0	-0.041	-0.020	28.275	0.004	0.004	0.000	0.000	0.000	0.000
305	A	363	MET	0	-0.043	-0.003	28.149	0.009	0.009	0.000	0.000	0.000	0.000
306	A	364	ARG	1	0.789	0.881	22.863	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	365	VAL	0	0.008	0.010	23.709	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	366	ASP	-1	-0.792	-0.885	22.971	0.059	0.059	0.000	0.000	0.000	0.000
309	A	367	TYR	0	-0.070	-0.072	20.447	0.005	0.005	0.000	0.000	0.000	0.000
310	A	368	GLU	-1	-0.899	-0.956	19.059	0.095	0.095	0.000	0.000	0.000	0.000
311	A	369	GLN	0	-0.075	-0.028	22.981	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	370	ILE	0	-0.036	-0.020	26.797	0.010	0.010	0.000	0.000	0.000	0.000
313	A	371	LYS	1	0.981	0.988	26.530	-0.132	-0.132	0.000	0.000	0.000	0.000
314	A	372	ILE	0	0.001	-0.003	31.145	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	373	LYS	1	0.878	0.940	34.770	-0.040	-0.040	0.000	0.000	0.000	0.000
316	A	374	LYS	1	0.888	0.925	36.567	-0.068	-0.068	0.000	0.000	0.000	0.000
317	A	375	ILE	0	0.035	0.016	39.066	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	376	GLU	-1	-0.793	-0.893	42.293	0.055	0.055	0.000	0.000	0.000	0.000
319	A	377	ASP	-1	-0.800	-0.884	39.439	0.057	0.057	0.000	0.000	0.000	0.000
320	A	378	ALA	0	-0.030	0.000	40.656	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	379	SER	0	-0.012	-0.032	41.587	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	380	ASN	0	0.062	0.040	42.677	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	381	PRO	0	0.102	0.034	44.816	0.001	0.001	0.000	0.000	0.000	0.000
324	A	382	LEU	0	-0.003	0.023	47.393	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	383	LEU	0	0.017	0.001	44.649	0.000	0.000	0.000	0.000	0.000	0.000
326	A	384	LEU	0	0.042	0.016	47.075	0.001	0.001	0.000	0.000	0.000	0.000
327	A	385	LYS	1	0.877	0.933	50.188	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	386	ARG	1	0.945	0.969	51.235	-0.020	-0.020	0.000	0.000	0.000	0.000
329	A	387	ARG	1	0.911	0.944	45.121	-0.037	-0.037	0.000	0.000	0.000	0.000
330	A	388	LYS	1	0.940	0.980	52.765	-0.016	-0.016	0.000	0.000	0.000	0.000
331	A	389	LYS	1	0.962	0.988	55.603	-0.018	-0.018	0.000	0.000	0.000	0.000
332	A	390	ALA	0	-0.023	0.007	54.635	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:GLY)