FMO DATABASE

FMODB ID: 39L1L

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5213117.106893
FMO2-HF: Nuclear repulsion	5076063.284981
FMO2-HF: Total energy	-137053.821912
FMO2-MP2: Total energy	-137446.584504

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.
0.132	2.415	0.059	-1.185	-1.157	0.002

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 : 0.028

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	-0.038	-0.029	2.739	0.307	2.218	0.056	-1.024	-0.944	0.003
4	A	54	ILE	0	-0.033	-0.009	6.050	0.566	0.566	0.000	0.000	0.000	0.000
5	A	55	LYS	1	0.871	0.923	9.230	1.085	1.085	0.000	0.000	0.000	0.000
6	A	56	LYS	1	0.904	0.913	10.509	0.960	0.960	0.000	0.000	0.000	0.000
7	A	57	ASN	0	-0.061	-0.008	14.960	0.003	0.003	0.000	0.000	0.000	0.000
8	A	58	ALA	0	0.037	0.028	18.070	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	59	ILE	0	0.049	0.014	17.999	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	60	ILE	0	-0.014	-0.011	20.227	0.008	0.008	0.000	0.000	0.000	0.000
11	A	61	ASP	-1	-0.846	-0.921	21.196	-0.345	-0.345	0.000	0.000	0.000	0.000
12	A	62	ASP	-1	-0.797	-0.855	18.521	-0.511	-0.511	0.000	0.000	0.000	0.000
13	A	63	TYR	0	-0.026	-0.036	16.307	0.049	0.049	0.000	0.000	0.000	0.000
14	A	64	LYS	1	0.905	0.959	22.870	0.207	0.207	0.000	0.000	0.000	0.000
15	A	65	VAL	0	0.026	-0.001	23.376	0.000	0.000	0.000	0.000	0.000	0.000
16	A	66	THR	0	-0.087	-0.050	26.035	0.023	0.023	0.000	0.000	0.000	0.000
17	A	67	SER	0	0.044	0.009	28.513	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	68	GLN	0	-0.011	-0.001	30.498	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	69	VAL	0	0.023	0.006	29.312	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	70	LEU	0	-0.027	-0.025	24.530	0.007	0.007	0.000	0.000	0.000	0.000
21	A	71	GLY	0	0.030	0.023	28.167	0.009	0.009	0.000	0.000	0.000	0.000
22	A	72	LEU	0	-0.058	-0.040	27.832	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	73	GLY	0	0.045	0.028	24.591	0.004	0.004	0.000	0.000	0.000	0.000
24	A	74	ILE	0	0.023	0.005	22.581	0.005	0.005	0.000	0.000	0.000	0.000
25	A	75	ASN	0	-0.024	-0.021	20.135	0.015	0.015	0.000	0.000	0.000	0.000
26	A	76	GLY	0	-0.010	0.012	22.708	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	77	LYS	1	0.940	0.980	23.571	0.220	0.220	0.000	0.000	0.000	0.000
28	A	78	VAL	0	0.002	0.000	22.206	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	79	LEU	0	0.009	0.011	24.258	0.024	0.024	0.000	0.000	0.000	0.000
30	A	80	GLN	0	0.054	0.034	24.327	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	81	ILE	0	-0.053	-0.009	20.134	0.004	0.004	0.000	0.000	0.000	0.000
32	A	82	PHE	0	0.029	0.014	24.456	0.007	0.007	0.000	0.000	0.000	0.000
33	A	83	ASN	0	0.017	0.027	19.568	0.007	0.007	0.000	0.000	0.000	0.000
34	A	84	LYS	1	0.865	0.928	22.760	0.316	0.316	0.000	0.000	0.000	0.000
35	A	85	ARG	1	0.848	0.905	20.176	0.428	0.428	0.000	0.000	0.000	0.000
36	A	86	THR	0	-0.004	-0.029	21.694	0.018	0.018	0.000	0.000	0.000	0.000
37	A	87	GLN	0	-0.073	-0.034	24.599	0.030	0.030	0.000	0.000	0.000	0.000
38	A	88	GLU	-1	-0.854	-0.897	21.374	-0.322	-0.322	0.000	0.000	0.000	0.000
39	A	89	LYS	1	0.840	0.916	24.187	0.179	0.179	0.000	0.000	0.000	0.000
40	A	90	PHE	0	-0.013	-0.022	19.266	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	91	ALA	0	0.012	-0.001	20.556	0.033	0.033	0.000	0.000	0.000	0.000
42	A	92	LEU	0	-0.023	0.002	18.626	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	93	LYS	1	0.872	0.918	17.718	0.342	0.342	0.000	0.000	0.000	0.000
44	A	94	MET	0	-0.046	-0.017	18.269	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	95	LEU	0	0.041	0.025	15.135	0.038	0.038	0.000	0.000	0.000	0.000
46	A	96	GLN	0	0.061	0.026	18.237	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	97	ASP	-1	-0.810	-0.888	14.197	-0.488	-0.488	0.000	0.000	0.000	0.000
48	A	98	CYS	0	-0.063	-0.001	16.024	0.044	0.044	0.000	0.000	0.000	0.000
49	A	99	PRO	0	0.077	0.004	13.374	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	100	LYS	1	0.958	0.987	13.408	0.059	0.059	0.000	0.000	0.000	0.000
51	A	101	ALA	0	0.029	0.008	14.356	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	102	ARG	1	0.807	0.859	9.544	0.706	0.706	0.000	0.000	0.000	0.000
53	A	103	ARG	1	0.983	1.011	9.224	-0.193	-0.193	0.000	0.000	0.000	0.000
54	A	104	GLU	-1	-0.796	-0.894	10.634	-0.311	-0.311	0.000	0.000	0.000	0.000
55	A	105	VAL	0	-0.031	-0.029	8.268	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	106	GLU	-1	-0.893	-0.945	4.106	-2.606	-2.386	0.001	-0.119	-0.101	-0.001
57	A	107	LEU	0	-0.010	-0.001	7.109	0.010	0.010	0.000	0.000	0.000	0.000
58	A	108	HIS	1	0.879	0.948	9.476	0.439	0.439	0.000	0.000	0.000	0.000
59	A	109	TRP	0	0.026	0.022	3.774	0.041	0.193	0.002	-0.042	-0.112	0.000
60	A	110	ARG	1	0.939	0.975	5.188	-0.667	-0.667	0.000	0.000	0.000	0.000
61	A	111	ALA	0	-0.016	-0.008	7.324	0.108	0.108	0.000	0.000	0.000	0.000
62	A	112	SER	0	-0.042	-0.036	9.848	0.038	0.038	0.000	0.000	0.000	0.000
63	A	113	GLN	0	-0.053	-0.020	7.861	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	114	CYS	0	-0.036	0.017	11.805	0.054	0.054	0.000	0.000	0.000	0.000
65	A	115	PRO	0	0.035	0.004	14.945	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	116	HIS	1	0.821	0.905	18.227	0.031	0.031	0.000	0.000	0.000	0.000
67	A	117	ILE	0	0.007	0.020	14.397	0.011	0.011	0.000	0.000	0.000	0.000
68	A	118	VAL	0	-0.056	-0.012	16.549	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	119	ARG	1	1.007	0.988	12.788	0.545	0.545	0.000	0.000	0.000	0.000
70	A	120	ILE	0	-0.001	-0.008	10.676	0.020	0.020	0.000	0.000	0.000	0.000
71	A	121	VAL	0	-0.092	-0.045	11.706	-0.075	-0.075	0.000	0.000	0.000	0.000
72	A	122	ASP	-1	-0.755	-0.855	11.627	-1.095	-1.095	0.000	0.000	0.000	0.000
73	A	123	VAL	0	-0.015	-0.007	9.942	0.117	0.117	0.000	0.000	0.000	0.000
74	A	124	TYR	0	-0.029	-0.031	11.584	-0.171	-0.171	0.000	0.000	0.000	0.000
75	A	125	GLU	-1	-0.792	-0.863	12.096	-0.781	-0.781	0.000	0.000	0.000	0.000
76	A	126	ASN	0	-0.022	-0.020	15.064	0.058	0.058	0.000	0.000	0.000	0.000
77	A	127	LEU	0	0.000	-0.001	18.823	0.008	0.008	0.000	0.000	0.000	0.000
78	A	128	TYR	0	0.057	0.022	21.903	0.008	0.008	0.000	0.000	0.000	0.000
79	A	129	ALA	0	0.007	-0.008	24.023	0.013	0.013	0.000	0.000	0.000	0.000
80	A	130	GLY	0	0.028	0.004	26.186	0.009	0.009	0.000	0.000	0.000	0.000
81	A	131	ARG	1	0.924	0.985	23.488	0.209	0.209	0.000	0.000	0.000	0.000
82	A	132	LYS	1	0.931	0.950	16.363	0.339	0.339	0.000	0.000	0.000	0.000
83	A	133	CYS	0	-0.034	-0.021	18.374	0.040	0.040	0.000	0.000	0.000	0.000
84	A	134	LEU	0	0.001	0.014	11.948	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	135	LEU	0	-0.030	-0.017	15.362	0.068	0.068	0.000	0.000	0.000	0.000
86	A	136	ILE	0	0.030	0.001	13.357	-0.111	-0.111	0.000	0.000	0.000	0.000
87	A	137	VAL	0	0.008	0.017	14.896	0.099	0.099	0.000	0.000	0.000	0.000
88	A	138	MET	0	-0.024	-0.019	15.026	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	139	GLU	-1	-0.765	-0.863	17.138	-0.233	-0.233	0.000	0.000	0.000	0.000
90	A	140	CYS	0	-0.027	-0.004	19.110	0.018	0.018	0.000	0.000	0.000	0.000
91	A	141	LEU	0	-0.024	-0.008	20.942	0.009	0.009	0.000	0.000	0.000	0.000
92	A	142	ASP	-1	-0.851	-0.932	24.379	-0.163	-0.163	0.000	0.000	0.000	0.000
93	A	143	GLY	0	-0.071	-0.033	27.929	0.008	0.008	0.000	0.000	0.000	0.000
94	A	144	GLY	0	0.055	0.037	28.415	0.009	0.009	0.000	0.000	0.000	0.000
95	A	145	GLU	-1	-0.839	-0.931	28.690	-0.080	-0.080	0.000	0.000	0.000	0.000
96	A	146	LEU	0	0.029	0.010	28.706	0.003	0.003	0.000	0.000	0.000	0.000
97	A	147	PHE	0	0.066	0.006	30.421	0.003	0.003	0.000	0.000	0.000	0.000
98	A	148	SER	0	0.003	0.008	32.587	0.002	0.002	0.000	0.000	0.000	0.000
99	A	149	ARG	1	0.834	0.907	31.154	0.085	0.085	0.000	0.000	0.000	0.000
100	A	150	ILE	0	-0.031	-0.010	33.715	0.002	0.002	0.000	0.000	0.000	0.000
101	A	151	GLN	0	-0.043	-0.012	36.848	0.005	0.005	0.000	0.000	0.000	0.000
102	A	152	ASP	-1	-0.911	-0.937	38.438	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	153	ARG	1	0.747	0.859	36.435	0.040	0.040	0.000	0.000	0.000	0.000
104	A	154	GLY	0	-0.018	0.053	41.896	0.000	0.000	0.000	0.000	0.000	0.000
105	A	155	ASP	-1	-0.717	-0.877	43.949	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	156	GLN	0	-0.053	-0.031	40.160	0.003	0.003	0.000	0.000	0.000	0.000
107	A	157	ALA	0	0.007	-0.014	43.655	0.002	0.002	0.000	0.000	0.000	0.000
108	A	158	PHE	0	0.001	0.000	35.230	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	159	THR	0	-0.009	-0.035	39.797	0.003	0.003	0.000	0.000	0.000	0.000
110	A	160	GLU	-1	-0.789	-0.915	38.558	0.003	0.003	0.000	0.000	0.000	0.000
111	A	161	ARG	1	0.858	0.905	36.982	0.007	0.007	0.000	0.000	0.000	0.000
112	A	162	GLU	-1	-0.777	-0.848	35.073	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	163	ALA	0	-0.002	0.007	33.540	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	164	SER	0	0.019	0.009	32.685	0.000	0.000	0.000	0.000	0.000	0.000
115	A	165	GLU	-1	-0.751	-0.860	30.151	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	166	ILE	0	-0.054	-0.027	29.013	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	167	MET	0	-0.009	0.000	28.128	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	168	LYS	1	0.807	0.895	26.773	0.004	0.004	0.000	0.000	0.000	0.000
119	A	169	SER	0	-0.050	-0.030	24.830	0.000	0.000	0.000	0.000	0.000	0.000
120	A	170	ILE	0	-0.005	-0.004	23.216	0.000	0.000	0.000	0.000	0.000	0.000
121	A	171	GLY	0	0.040	0.020	22.696	0.005	0.005	0.000	0.000	0.000	0.000
122	A	172	GLU	-1	-0.807	-0.907	21.130	0.012	0.012	0.000	0.000	0.000	0.000
123	A	173	ALA	0	-0.041	-0.019	18.666	0.013	0.013	0.000	0.000	0.000	0.000
124	A	174	ILE	0	0.009	-0.016	17.985	0.012	0.012	0.000	0.000	0.000	0.000
125	A	175	GLN	0	0.005	0.003	19.320	0.016	0.016	0.000	0.000	0.000	0.000
126	A	176	TYR	0	-0.022	-0.017	10.539	0.042	0.042	0.000	0.000	0.000	0.000
127	A	177	LEU	0	0.000	0.007	13.541	0.050	0.050	0.000	0.000	0.000	0.000
128	A	178	HIS	0	-0.025	-0.018	15.098	0.073	0.073	0.000	0.000	0.000	0.000
129	A	179	SER	0	-0.067	-0.017	16.062	0.052	0.052	0.000	0.000	0.000	0.000
130	A	180	ILE	0	-0.011	0.001	9.929	0.066	0.066	0.000	0.000	0.000	0.000
131	A	181	ASN	0	0.022	-0.017	12.405	0.022	0.022	0.000	0.000	0.000	0.000
132	A	182	ILE	0	-0.036	-0.024	10.214	0.000	0.000	0.000	0.000	0.000	0.000
133	A	183	ALA	0	-0.003	-0.001	14.758	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	184	HIS	0	-0.027	-0.017	17.421	0.008	0.008	0.000	0.000	0.000	0.000
135	A	185	ARG	1	0.800	0.882	18.628	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	186	ASP	-1	-0.804	-0.893	21.916	-0.073	-0.073	0.000	0.000	0.000	0.000
137	A	187	VAL	0	0.017	0.020	21.913	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	188	LYS	1	0.879	0.931	24.256	0.082	0.082	0.000	0.000	0.000	0.000
139	A	189	PRO	0	0.041	0.008	26.735	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	190	GLU	-1	-0.818	-0.886	26.915	-0.078	-0.078	0.000	0.000	0.000	0.000
141	A	191	ASN	0	-0.075	-0.031	22.601	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	192	LEU	0	-0.004	-0.003	23.000	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	193	LEU	0	0.024	0.012	24.134	0.004	0.004	0.000	0.000	0.000	0.000
144	A	194	TYR	0	0.016	0.019	24.845	0.000	0.000	0.000	0.000	0.000	0.000
145	A	195	THR	0	0.001	0.001	22.623	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	196	SER	0	-0.003	-0.016	25.478	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	197	LYS	1	0.986	1.005	29.015	0.094	0.094	0.000	0.000	0.000	0.000
148	A	198	ARG	1	0.982	1.004	31.163	0.112	0.112	0.000	0.000	0.000	0.000
149	A	199	PRO	0	0.066	0.009	32.207	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	200	ASN	0	-0.021	0.001	29.023	0.006	0.006	0.000	0.000	0.000	0.000
151	A	201	ALA	0	-0.052	-0.008	28.113	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	202	ILE	0	0.049	0.016	22.501	0.010	0.010	0.000	0.000	0.000	0.000
153	A	203	LEU	0	-0.009	0.003	25.000	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	204	LYS	1	0.793	0.877	17.821	0.223	0.223	0.000	0.000	0.000	0.000
155	A	205	LEU	0	0.035	0.025	18.873	0.002	0.002	0.000	0.000	0.000	0.000
156	A	206	THR	0	-0.051	-0.044	18.363	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	207	ASP	-1	-0.800	-0.905	18.493	-0.196	-0.196	0.000	0.000	0.000	0.000
158	A	208	PHE	0	0.014	-0.002	13.388	0.016	0.016	0.000	0.000	0.000	0.000
159	A	209	GLY	0	0.004	0.033	16.553	0.013	0.013	0.000	0.000	0.000	0.000
160	A	210	PHE	0	0.009	-0.002	18.646	0.013	0.013	0.000	0.000	0.000	0.000
161	A	211	ALA	0	-0.015	0.014	15.121	0.033	0.033	0.000	0.000	0.000	0.000
162	A	212	LYS	1	0.799	0.910	14.963	-0.180	-0.180	0.000	0.000	0.000	0.000
163	A	213	GLU	-1	-0.894	-0.935	10.836	0.573	0.573	0.000	0.000	0.000	0.000
164	A	214	THR	0	-0.056	-0.073	14.806	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	215	THR	0	0.006	0.012	17.031	0.064	0.064	0.000	0.000	0.000	0.000
166	A	216	SER	0	-0.010	0.003	18.837	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	217	HIS	0	-0.046	-0.021	20.263	0.018	0.018	0.000	0.000	0.000	0.000
168	A	218	ASN	0	0.012	0.000	23.909	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	219	SER	0	0.019	0.011	26.797	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	220	LEU	0	0.001	0.002	29.527	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	221	THR	0	0.016	0.013	33.195	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	222	THR	0	-0.034	-0.019	35.245	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	223	PRO	0	0.036	0.014	37.774	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	224	CYS	0	-0.015	-0.015	41.295	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	225	TYR	0	-0.009	0.009	44.445	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	226	THR	0	0.018	0.006	43.174	0.003	0.003	0.000	0.000	0.000	0.000
177	A	227	PRO	0	-0.043	-0.018	45.757	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	228	TYR	0	0.024	0.009	47.824	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	229	TYR	0	-0.017	0.001	47.283	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	230	VAL	0	0.019	0.006	43.196	0.002	0.002	0.000	0.000	0.000	0.000
181	A	231	ALA	0	-0.005	0.000	41.325	0.000	0.000	0.000	0.000	0.000	0.000
182	A	232	PRO	0	-0.006	-0.003	40.065	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	233	GLU	-1	-0.800	-0.888	33.771	0.083	0.083	0.000	0.000	0.000	0.000
184	A	234	VAL	0	-0.024	-0.008	32.367	0.001	0.001	0.000	0.000	0.000	0.000
185	A	235	LEU	0	-0.050	-0.029	31.011	0.002	0.002	0.000	0.000	0.000	0.000
186	A	236	GLY	0	0.078	0.026	27.888	0.009	0.009	0.000	0.000	0.000	0.000
187	A	237	PRO	0	-0.019	-0.012	25.124	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	238	GLU	-1	-0.903	-0.946	21.866	0.159	0.159	0.000	0.000	0.000	0.000
189	A	239	LYS	1	0.859	0.925	23.688	-0.084	-0.084	0.000	0.000	0.000	0.000
190	A	240	TYR	0	-0.005	-0.006	26.041	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	241	ASP	-1	-0.758	-0.848	20.606	0.125	0.125	0.000	0.000	0.000	0.000
192	A	242	LYS	1	0.901	0.930	18.505	-0.266	-0.266	0.000	0.000	0.000	0.000
193	A	243	SER	0	-0.014	-0.013	22.458	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	244	CYS	0	0.049	0.023	24.279	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	245	ASP	-1	-0.738	-0.854	20.849	0.033	0.033	0.000	0.000	0.000	0.000
196	A	246	MET	0	-0.049	0.001	24.438	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	247	TRP	0	0.076	0.028	27.135	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	248	SER	0	0.007	-0.012	26.185	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	249	LEU	0	-0.053	-0.030	24.984	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	250	GLY	0	0.020	0.008	28.501	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	251	VAL	0	0.027	0.007	31.711	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	252	ILE	0	-0.031	-0.014	27.771	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	253	MET	0	0.030	0.007	31.836	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	254	TYR	0	-0.024	-0.033	33.359	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	255	ILE	0	0.023	0.025	33.851	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	256	LEU	0	-0.025	-0.019	31.392	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	257	LEU	0	-0.016	0.012	35.940	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	258	CYS	0	-0.058	0.004	39.099	0.001	0.001	0.000	0.000	0.000	0.000
209	A	259	GLY	0	-0.046	-0.020	39.260	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	260	TYR	0	-0.050	-0.063	40.175	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	261	PRO	0	0.042	0.018	37.303	0.002	0.002	0.000	0.000	0.000	0.000
212	A	262	PRO	0	-0.035	-0.015	36.492	0.001	0.001	0.000	0.000	0.000	0.000
213	A	263	PHE	0	0.005	-0.001	34.289	0.003	0.003	0.000	0.000	0.000	0.000
214	A	264	TYR	0	0.078	0.039	40.228	0.000	0.000	0.000	0.000	0.000	0.000
215	A	265	SER	0	0.010	0.001	43.034	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	266	ASN	0	0.029	-0.003	43.983	0.003	0.003	0.000	0.000	0.000	0.000
217	A	267	HIS	0	-0.021	-0.009	47.066	0.002	0.002	0.000	0.000	0.000	0.000
218	A	268	GLY	0	0.026	0.039	49.527	0.001	0.001	0.000	0.000	0.000	0.000
219	A	269	LEU	0	-0.051	-0.028	50.099	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	278	ARG	1	0.849	0.899	48.771	0.020	0.020	0.000	0.000	0.000	0.000
221	A	279	ILE	0	0.057	0.024	47.460	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	280	ARG	1	0.750	0.861	45.352	0.015	0.015	0.000	0.000	0.000	0.000
223	A	281	MET	0	-0.005	0.007	43.579	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	282	GLY	0	0.052	0.043	43.091	0.002	0.002	0.000	0.000	0.000	0.000
225	A	283	GLN	0	0.008	0.020	42.945	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	284	TYR	0	-0.040	-0.048	37.092	0.003	0.003	0.000	0.000	0.000	0.000
227	A	285	GLU	-1	-0.945	-0.951	42.219	0.010	0.010	0.000	0.000	0.000	0.000
228	A	286	PHE	0	-0.006	-0.016	40.177	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	287	PRO	0	0.013	0.009	45.210	0.001	0.001	0.000	0.000	0.000	0.000
230	A	288	ASN	0	0.036	0.048	47.746	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	289	PRO	0	0.031	0.004	49.842	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	290	GLU	-1	-0.839	-0.901	44.790	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	291	TRP	0	0.026	-0.003	39.014	0.002	0.002	0.000	0.000	0.000	0.000
234	A	292	SER	0	-0.057	-0.050	45.849	0.002	0.002	0.000	0.000	0.000	0.000
235	A	293	GLU	-1	-0.944	-0.961	46.984	0.000	0.000	0.000	0.000	0.000	0.000
236	A	294	VAL	0	-0.045	-0.002	41.198	0.002	0.002	0.000	0.000	0.000	0.000
237	A	295	SER	0	0.045	0.025	42.142	0.002	0.002	0.000	0.000	0.000	0.000
238	A	296	GLU	-1	-0.759	-0.881	43.080	0.019	0.019	0.000	0.000	0.000	0.000
239	A	297	GLU	-1	-0.925	-0.961	40.458	0.029	0.029	0.000	0.000	0.000	0.000
240	A	298	VAL	0	-0.028	-0.021	37.635	0.003	0.003	0.000	0.000	0.000	0.000
241	A	299	LYS	1	0.829	0.931	38.271	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	300	MET	0	0.013	0.005	39.508	0.001	0.001	0.000	0.000	0.000	0.000
243	A	301	LEU	0	-0.004	0.012	32.566	0.004	0.004	0.000	0.000	0.000	0.000
244	A	302	ILE	0	0.047	0.018	35.225	0.003	0.003	0.000	0.000	0.000	0.000
245	A	303	ARG	1	0.845	0.898	35.862	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	304	ASN	0	-0.056	-0.039	34.579	0.007	0.007	0.000	0.000	0.000	0.000
247	A	305	LEU	0	-0.013	-0.005	29.701	0.007	0.007	0.000	0.000	0.000	0.000
248	A	306	LEU	0	-0.030	-0.018	32.320	0.002	0.002	0.000	0.000	0.000	0.000
249	A	307	LYS	1	0.840	0.954	34.563	-0.061	-0.061	0.000	0.000	0.000	0.000
250	A	308	THR	0	0.049	0.020	34.318	0.001	0.001	0.000	0.000	0.000	0.000
251	A	309	GLU	-1	-0.862	-0.903	33.783	0.073	0.073	0.000	0.000	0.000	0.000
252	A	310	PRO	0	-0.034	-0.027	29.473	0.002	0.002	0.000	0.000	0.000	0.000
253	A	311	THR	0	-0.070	-0.058	30.091	0.006	0.006	0.000	0.000	0.000	0.000
254	A	312	GLN	0	0.025	0.012	31.303	0.000	0.000	0.000	0.000	0.000	0.000
255	A	313	ARG	1	0.814	0.912	29.051	-0.057	-0.057	0.000	0.000	0.000	0.000
256	A	314	MET	0	-0.055	-0.002	30.272	0.004	0.004	0.000	0.000	0.000	0.000
257	A	315	THR	0	-0.020	-0.051	25.872	0.004	0.004	0.000	0.000	0.000	0.000
258	A	316	ILE	0	0.063	0.004	21.847	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	317	THR	0	-0.028	-0.011	23.396	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	318	GLU	-1	-0.786	-0.863	25.936	0.091	0.091	0.000	0.000	0.000	0.000
261	A	319	PHE	0	-0.021	-0.023	26.971	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	320	MET	0	-0.048	-0.023	24.072	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	321	ASN	0	-0.020	-0.013	27.796	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	322	HIS	0	0.068	0.057	30.622	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	323	PRO	0	0.041	-0.002	32.845	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	324	TRP	0	-0.041	-0.034	33.267	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	325	ILE	0	0.000	0.022	28.785	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	326	MET	0	0.044	0.026	29.524	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	327	GLN	0	-0.050	-0.022	31.518	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	328	SER	0	-0.027	-0.033	31.896	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	329	THR	0	0.022	0.004	34.056	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	330	LYS	1	0.913	0.982	36.420	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	331	VAL	0	-0.024	-0.001	36.240	0.001	0.001	0.000	0.000	0.000	0.000
274	A	332	PRO	0	0.027	0.012	39.372	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	333	GLN	0	0.039	0.018	41.233	0.000	0.000	0.000	0.000	0.000	0.000
276	A	334	THR	0	0.054	0.036	42.791	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	335	PRO	0	0.003	0.006	42.869	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	336	LEU	0	0.012	0.021	39.522	0.002	0.002	0.000	0.000	0.000	0.000
279	A	337	HIS	0	0.025	0.018	43.481	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	338	THR	0	-0.003	-0.021	37.929	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	339	SER	0	0.010	-0.022	40.787	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	340	ARG	1	0.883	0.944	41.699	0.017	0.017	0.000	0.000	0.000	0.000
283	A	341	VAL	0	-0.004	-0.006	43.321	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	342	LEU	0	0.003	0.008	37.590	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	343	LYS	1	0.793	0.889	41.546	0.037	0.037	0.000	0.000	0.000	0.000
286	A	344	GLU	-1	-0.883	-0.928	43.958	-0.022	-0.022	0.000	0.000	0.000	0.000
287	A	345	ASP	-1	-0.880	-0.943	45.258	-0.033	-0.033	0.000	0.000	0.000	0.000
288	A	346	LYS	1	0.937	0.963	42.271	0.042	0.042	0.000	0.000	0.000	0.000
289	A	347	GLU	-1	-0.887	-0.950	41.268	-0.046	-0.046	0.000	0.000	0.000	0.000
290	A	348	ARG	1	0.924	0.975	41.576	0.029	0.029	0.000	0.000	0.000	0.000
291	A	349	TRP	0	-0.058	-0.029	33.477	0.005	0.005	0.000	0.000	0.000	0.000
292	A	350	GLU	-1	-0.812	-0.921	36.035	-0.063	-0.063	0.000	0.000	0.000	0.000
293	A	351	ASP	-1	-0.823	-0.897	37.349	-0.034	-0.034	0.000	0.000	0.000	0.000
294	A	352	VAL	0	-0.107	-0.059	35.504	0.003	0.003	0.000	0.000	0.000	0.000
295	A	353	LYS	1	0.782	0.872	32.305	0.072	0.072	0.000	0.000	0.000	0.000
296	A	354	GLU	-1	-0.922	-0.950	33.040	-0.047	-0.047	0.000	0.000	0.000	0.000
297	A	355	GLU	-1	-0.893	-0.950	34.481	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	356	MET	0	-0.055	-0.021	29.183	0.006	0.006	0.000	0.000	0.000	0.000
299	A	357	THR	0	-0.036	-0.025	29.095	0.001	0.001	0.000	0.000	0.000	0.000
300	A	358	SER	0	-0.031	0.006	30.393	0.001	0.001	0.000	0.000	0.000	0.000
301	A	359	ALA	0	0.053	0.015	32.685	0.005	0.005	0.000	0.000	0.000	0.000
302	A	360	LEU	0	-0.048	-0.039	26.660	0.007	0.007	0.000	0.000	0.000	0.000
303	A	361	ALA	0	-0.051	-0.023	28.216	0.006	0.006	0.000	0.000	0.000	0.000
304	A	362	THR	0	-0.022	-0.009	29.519	0.005	0.005	0.000	0.000	0.000	0.000
305	A	363	MET	0	-0.068	-0.015	29.179	0.010	0.010	0.000	0.000	0.000	0.000
306	A	364	ARG	1	0.813	0.897	24.075	0.037	0.037	0.000	0.000	0.000	0.000
307	A	365	VAL	0	0.020	0.008	24.752	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	366	ASP	-1	-0.820	-0.902	23.975	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	367	TYR	0	-0.054	-0.060	21.201	0.013	0.013	0.000	0.000	0.000	0.000
310	A	368	GLU	-1	-0.982	-0.992	19.645	0.012	0.012	0.000	0.000	0.000	0.000
311	A	369	GLN	0	-0.032	-0.011	23.782	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	370	ILE	0	-0.054	-0.018	27.413	0.008	0.008	0.000	0.000	0.000	0.000
313	A	371	LYS	1	1.002	0.994	27.393	-0.084	-0.084	0.000	0.000	0.000	0.000
314	A	372	ILE	0	-0.013	-0.008	31.512	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	373	LYS	1	0.917	0.966	35.229	-0.018	-0.018	0.000	0.000	0.000	0.000
316	A	374	LYS	1	0.918	0.942	36.784	-0.048	-0.048	0.000	0.000	0.000	0.000
317	A	375	ILE	0	0.030	0.013	39.031	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	376	GLU	-1	-0.791	-0.906	42.175	0.037	0.037	0.000	0.000	0.000	0.000
319	A	377	ASP	-1	-0.875	-0.915	39.273	0.038	0.038	0.000	0.000	0.000	0.000
320	A	378	ALA	0	-0.053	-0.019	40.591	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	379	SER	0	0.001	-0.021	41.690	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	380	ASN	0	0.034	0.021	42.730	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	381	PRO	0	0.120	0.040	45.005	0.001	0.001	0.000	0.000	0.000	0.000
324	A	382	LEU	0	0.009	0.009	47.976	0.001	0.001	0.000	0.000	0.000	0.000
325	A	383	LEU	0	-0.013	-0.011	44.691	0.001	0.001	0.000	0.000	0.000	0.000
326	A	384	LEU	0	0.042	0.011	47.197	0.001	0.001	0.000	0.000	0.000	0.000
327	A	385	LYS	1	0.889	0.958	50.358	0.001	0.001	0.000	0.000	0.000	0.000
328	A	386	ARG	1	0.952	0.962	51.790	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	387	ARG	1	0.934	0.960	44.997	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	388	LYS	1	0.944	0.995	52.826	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	389	LYS	1	0.917	0.961	55.501	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	390	ALA	0	0.026	0.036	54.895	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)