FMO DATABASE

FMODB ID: P83YX

Calculation Name: 2ZB1-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide

ligand 3-letter code: GK4

PDB ID: 2ZB1

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5756424.961561
FMO2-HF: Nuclear repulsion	5616348.496237
FMO2-HF: Total energy	-140076.465324
FMO2-MP2: Total energy	-140485.505105

3D Structure

Snapshot

Ligand structure

GK4

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.
-87.307	-53.029	59.934	-21.340	-72.872	0.027

Interactive mode: IFIE and PIEDA for fragment #347(A:361:GK4)

Summations of interaction energy for fragment #347(A:361:GK4)

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.
-87.307	-53.029	59.934	-21.34	-72.872	-0.027

Interaction energy analysis for fragmet #347(A:361:GK4)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : 0.017

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].
1	A	6	PRO	1	0.856	0.907	16.313	0.439	0.439	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.081	0.057	19.243	-0.031	-0.031	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.008	0.015	13.583	-0.001	-0.001	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.041	-0.031	14.499	0.057	0.057	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.962	0.966	16.104	0.360	0.360	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.014	0.013	14.365	0.039	0.039	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.937	-0.970	15.856	-0.418	-0.418	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.007	-0.003	11.454	0.047	0.047	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.002	-0.009	12.985	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.968	0.985	15.083	0.336	0.336	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.043	-0.006	13.417	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.016	-0.003	14.992	0.011	0.011	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.014	0.008	6.221	-0.069	-0.069	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.919	-0.980	12.916	-0.427	-0.427	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.009	0.016	9.908	-0.126	-0.126	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.016	-0.012	11.720	0.127	0.127	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.879	-0.957	14.042	-0.230	-0.230	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.790	0.877	12.979	0.403	0.403	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.047	-0.043	9.745	0.082	0.082	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.023	0.029	12.672	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.022	-0.023	13.133	0.006	0.006	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.003	0.013	9.814	0.077	0.077	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.009	-0.001	9.822	-0.046	-0.046	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.011	0.011	8.918	0.079	0.079	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.026	0.018	3.544	-0.372	0.161	0.011	-0.072	-0.471	0.000
26	A	31	GLY	0	0.003	-0.011	3.851	-0.386	-0.193	0.000	-0.024	-0.169	0.000
27	A	32	SER	0	0.018	0.013	5.273	-0.556	-0.519	-0.001	-0.001	-0.035	0.000
28	A	33	GLY	0	-0.050	-0.020	8.448	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.041	-0.022	6.022	0.087	0.087	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.034	0.011	2.466	-10.889	-5.482	6.121	-2.739	-8.789	-0.026
31	A	36	GLY	0	-0.006	0.009	4.168	0.550	0.803	0.000	-0.051	-0.203	0.000
32	A	37	SER	0	-0.047	-0.033	6.861	0.056	0.056	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.018	-0.002	2.608	-1.661	-0.388	0.662	-0.361	-1.574	0.001
34	A	39	CYS	0	-0.038	0.000	4.947	0.084	0.243	-0.001	-0.009	-0.149	0.000
35	A	40	ALA	0	0.033	0.030	5.644	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.010	-0.010	7.686	-0.348	-0.348	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.016	-0.008	9.732	0.229	0.229	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.736	-0.821	10.492	-0.314	-0.314	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.039	-0.035	12.359	0.081	0.081	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.914	0.956	15.232	0.197	0.197	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.001	-0.023	12.528	0.065	0.065	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.000	0.016	15.138	0.065	0.065	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.003	0.011	9.848	0.162	0.162	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.945	0.971	8.351	-1.466	-1.466	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.007	-0.004	6.133	0.558	0.558	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.013	0.009	2.249	-0.403	0.347	2.651	-1.031	-2.370	0.006
47	A	52	VAL	0	-0.013	-0.008	3.140	-3.416	-2.236	0.321	-0.463	-1.037	-0.005
48	A	53	LYS	1	0.886	0.933	2.301	-1.074	1.877	3.789	-1.811	-4.928	0.010
49	A	54	LYS	1	0.888	0.972	3.561	0.425	0.520	0.014	0.107	-0.216	0.000
50	A	55	LEU	0	-0.012	-0.024	5.090	0.320	0.320	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.013	-0.017	8.128	0.253	0.253	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.920	0.962	11.326	0.647	0.647	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.048	0.039	11.005	0.051	0.051	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.079	0.010	12.696	0.009	0.009	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.002	-0.003	15.609	0.067	0.067	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.008	0.003	15.933	0.074	0.074	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.086	0.042	15.813	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.032	0.017	13.169	-0.069	-0.069	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.088	-0.035	11.788	-0.088	-0.088	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.067	0.035	11.029	-0.193	-0.193	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.811	0.917	11.588	0.361	0.361	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.914	0.953	7.821	0.664	0.664	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.002	0.008	6.684	-0.537	-0.537	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.047	0.031	7.447	-0.413	-0.413	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.815	0.891	5.803	0.813	0.813	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.864	-0.926	2.208	-8.380	-6.419	1.774	-1.217	-2.518	-0.009
67	A	72	LEU	0	-0.007	0.000	3.505	-1.885	-1.300	0.020	-0.247	-0.357	-0.002
68	A	73	ARG	1	0.865	0.923	6.186	1.102	1.102	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.004	-0.008	3.344	-0.387	0.203	0.059	-0.125	-0.524	-0.001
70	A	75	LEU	0	0.003	-0.009	2.061	-1.456	-0.384	5.344	-1.268	-5.148	-0.003
71	A	76	LYS	1	0.788	0.895	4.438	1.897	1.969	0.000	-0.022	-0.050	0.000
72	A	77	HIS	0	-0.053	-0.028	7.404	0.236	0.236	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.076	-0.017	5.717	0.499	0.499	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.951	0.969	8.484	0.167	0.167	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.079	0.038	11.690	0.126	0.126	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.810	-0.898	11.440	1.256	1.256	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.020	0.004	10.870	0.091	0.091	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.041	-0.016	7.182	0.525	0.525	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.077	-0.018	2.726	-3.546	-0.553	0.685	-0.784	-2.895	0.007
80	A	85	GLY	0	0.088	0.036	6.085	-0.216	-0.216	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.100	-0.048	5.146	-0.556	-0.556	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.014	-0.012	7.205	0.361	0.361	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.830	-0.915	7.819	-0.755	-0.755	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.024	-0.007	7.229	-0.609	-0.609	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.009	0.003	8.751	0.305	0.305	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.008	-0.017	10.363	-0.150	-0.150	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.004	-0.004	13.168	0.059	0.059	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.045	0.006	16.185	0.075	0.075	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.930	0.954	18.226	0.372	0.372	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.035	-0.013	20.939	0.027	0.027	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.065	0.030	19.557	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.902	-0.960	20.756	-0.451	-0.451	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.906	-0.953	20.539	-0.467	-0.467	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.058	-0.021	12.948	-0.055	-0.055	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.054	-0.049	16.263	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.914	-0.939	12.197	-0.925	-0.925	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.011	-0.012	7.490	0.040	0.040	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.017	0.013	6.694	-0.049	-0.049	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.007	0.000	2.468	-1.310	0.046	0.684	-0.346	-1.693	-0.003
100	A	105	VAL	0	0.014	0.012	3.296	-2.340	-1.161	0.055	-0.548	-0.686	-0.004
101	A	106	THR	0	0.074	0.040	2.077	-6.072	-6.217	9.201	-2.778	-6.279	-0.026
102	A	107	HIS	0	0.078	0.025	4.425	-0.030	0.451	-0.001	-0.055	-0.425	0.000
103	A	108	LEU	0	-0.021	0.000	2.642	-6.560	-2.378	0.869	-1.894	-3.158	-0.004
104	A	109	MET	0	-0.016	0.000	2.395	-8.582	-6.383	0.956	-1.190	-1.966	0.016
105	A	110	GLY	0	-0.014	-0.018	2.675	-2.840	-0.427	0.591	-1.129	-1.874	-0.012
106	A	111	ALA	0	0.002	0.007	2.358	-2.519	-1.684	1.895	-1.078	-1.652	-0.003
107	A	112	ASP	-1	-0.801	-0.897	2.775	-4.443	-2.920	0.432	0.349	-2.303	-0.008
108	A	113	LEU	0	0.061	0.015	4.173	0.188	0.359	0.003	-0.040	-0.134	0.000
109	A	114	ASN	0	-0.053	-0.024	6.883	0.374	0.374	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.094	-0.065	5.340	0.358	0.358	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.035	0.037	7.118	0.135	0.135	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.004	0.006	9.636	0.021	0.021	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.908	0.965	9.748	0.490	0.490	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.080	-0.046	10.100	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.005	0.018	11.301	0.068	0.068	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.936	0.969	14.432	-0.228	-0.228	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.036	0.022	13.924	0.029	0.029	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.059	-0.041	17.852	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.762	-0.890	19.907	0.419	0.419	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.870	-0.928	21.303	0.527	0.527	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.092	0.055	16.160	0.009	0.009	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.039	-0.020	16.480	0.082	0.082	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.030	-0.010	17.739	0.083	0.083	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.072	0.040	14.572	0.056	0.056	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.001	-0.003	11.012	0.120	0.120	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.017	-0.025	14.076	0.149	0.149	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.041	-0.054	16.420	0.116	0.116	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.020	-0.002	12.995	0.189	0.189	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.028	-0.003	12.032	0.169	0.169	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.018	-0.019	14.006	0.097	0.097	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.817	0.903	16.364	-0.987	-0.987	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.025	0.015	12.355	-0.059	-0.059	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.031	-0.028	11.154	0.038	0.038	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.878	0.951	13.298	-0.732	-0.732	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.028	0.039	10.376	-0.105	-0.105	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.012	0.004	8.323	-0.092	-0.092	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.096	-0.073	11.008	-0.297	-0.297	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.077	-0.024	13.583	-0.168	-0.168	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.015	0.012	11.402	-0.106	-0.106	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.948	-0.979	12.844	0.178	0.178	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.062	-0.014	6.848	-0.090	-0.090	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.042	-0.032	9.632	0.114	0.114	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.017	-0.023	5.659	-1.660	-1.660	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.863	0.909	7.743	-0.588	-0.588	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.921	-0.950	8.394	0.897	0.897	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.035	0.035	9.156	0.220	0.220	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.923	0.959	9.811	-1.074	-1.074	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.056	0.030	9.519	0.225	0.225	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.037	0.009	5.728	0.175	0.175	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.042	-0.009	4.865	-2.996	-2.795	-0.001	-0.011	-0.190	0.000
151	A	156	LEU	0	0.019	0.021	6.251	1.689	1.689	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.021	0.010	3.040	-2.661	-1.318	0.173	-0.458	-1.058	0.003
153	A	158	VAL	0	-0.008	-0.008	4.016	-0.076	0.085	0.001	-0.020	-0.143	0.000
154	A	159	ASN	0	-0.072	-0.044	5.906	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.963	-0.994	8.328	0.478	0.478	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.890	-0.925	10.771	0.870	0.870	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.082	-0.060	11.028	-0.118	-0.118	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.851	-0.901	11.018	1.456	1.456	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.023	-0.015	8.408	0.429	0.429	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.823	0.889	6.033	-2.801	-2.801	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.012	-0.002	6.497	0.178	0.178	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.010	-0.010	2.602	-4.589	-0.739	5.123	-1.711	-7.263	0.010
163	A	168	ASP	-1	-0.865	-0.945	2.059	-2.663	-4.225	12.875	-4.597	-6.715	0.016
164	A	169	PHE	0	0.034	0.007	2.303	-7.914	-12.579	5.276	4.467	-5.078	0.010
165	A	170	GLY	0	0.032	0.023	4.147	-2.108	-1.880	0.001	-0.058	-0.171	0.000
166	A	171	LEU	0	-0.075	-0.042	2.737	-1.121	-0.697	0.352	-0.125	-0.651	0.000
167	A	172	ALA	0	-0.057	-0.047	6.490	-0.381	-0.381	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.786	0.880	9.838	0.012	0.012	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.022	0.007	10.500	-0.199	-0.199	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.038	-0.015	13.762	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.873	-0.949	17.018	0.009	0.009	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.943	-0.968	20.412	-0.129	-0.129	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.850	-0.922	14.840	-0.153	-0.153	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.066	0.023	14.774	0.029	0.029	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.037	-0.023	19.219	0.032	0.032	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.024	0.018	21.114	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.016	-0.009	19.724	0.023	0.023	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.006	0.014	16.531	-0.047	-0.047	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.066	0.023	12.756	0.058	0.058	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.106	-0.101	13.418	0.116	0.116	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.847	0.904	14.918	0.033	0.033	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.055	-0.011	15.702	0.047	0.047	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.046	-0.071	13.738	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.929	0.973	12.525	-0.564	-0.564	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.026	0.020	17.366	-0.070	-0.070	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.010	0.005	19.527	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.742	-0.860	19.835	0.381	0.381	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.009	-0.003	15.027	-0.042	-0.042	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.060	-0.008	18.786	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.003	-0.015	20.390	-0.044	-0.044	0.000	0.000	0.000	0.000
191	A	196	ASN	0	0.017	0.025	20.061	0.012	0.012	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.014	0.000	22.270	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.014	-0.003	22.410	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.018	0.000	18.429	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.014	0.005	13.496	0.027	0.027	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.069	0.045	16.508	0.033	0.033	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.112	0.032	14.327	0.036	0.036	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.031	-0.002	15.280	0.095	0.095	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.073	-0.037	13.993	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.697	-0.828	11.568	1.600	1.600	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.007	0.001	14.474	0.060	0.060	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.023	-0.004	17.804	-0.064	-0.064	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.005	-0.012	14.464	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.012	0.009	15.089	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.051	0.029	17.109	-0.069	-0.069	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.093	-0.042	17.899	-0.073	-0.073	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.021	0.015	12.444	-0.080	-0.080	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.021	0.024	15.890	-0.050	-0.050	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.018	-0.013	18.090	-0.055	-0.055	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.825	-0.874	14.704	0.121	0.121	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.040	-0.014	12.917	-0.056	-0.056	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.036	-0.006	16.926	-0.029	-0.029	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.072	-0.034	20.632	-0.041	-0.041	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.022	0.011	17.280	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.855	0.922	17.743	-0.121	-0.121	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.032	0.020	16.645	0.024	0.024	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.021	0.024	18.603	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.004	-0.017	20.602	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.013	0.015	20.030	0.004	0.004	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.002	-0.016	21.197	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.046	-0.042	22.348	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.853	-0.921	24.524	0.025	0.025	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.074	0.022	21.488	0.011	0.011	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.011	-0.001	25.413	0.020	0.020	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.844	-0.919	26.739	0.082	0.082	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.056	0.009	20.674	-0.026	-0.026	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.010	0.006	25.700	0.020	0.020	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.932	0.963	27.612	-0.062	-0.062	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.029	-0.006	24.754	0.007	0.007	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.005	0.001	23.354	0.009	0.009	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.030	-0.026	27.562	0.006	0.006	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.926	0.978	28.722	-0.129	-0.129	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.010	0.005	26.564	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.006	-0.017	27.457	0.001	0.001	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.017	0.027	30.815	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.021	-0.019	31.987	0.007	0.007	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.018	-0.003	30.564	0.005	0.005	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.040	0.036	32.812	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.010	-0.022	34.504	0.001	0.001	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.919	-0.968	33.275	0.166	0.166	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.035	0.023	27.332	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.018	0.005	30.626	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.938	0.967	32.294	-0.096	-0.096	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.786	0.868	28.073	-0.209	-0.209	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.044	0.014	27.382	0.010	0.010	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.037	0.008	25.874	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.010	0.023	26.800	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.840	-0.940	28.787	0.057	0.057	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.025	-0.017	30.848	0.006	0.006	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.051	0.030	27.991	0.000	0.000	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.835	0.927	30.021	-0.078	-0.078	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.030	-0.032	32.335	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.061	0.045	31.023	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.015	0.027	29.525	0.000	0.000	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.050	-0.032	33.204	0.003	0.003	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.100	-0.055	36.198	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.044	-0.018	32.854	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.008	-0.009	37.458	0.001	0.001	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.014	-0.009	38.102	0.010	0.010	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.004	0.003	34.624	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.012	0.006	36.766	0.007	0.007	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.854	0.916	31.847	-0.221	-0.221	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.046	-0.014	32.469	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.011	-0.007	33.639	0.022	0.022	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.097	0.028	27.116	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.039	0.029	30.113	0.006	0.006	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.057	-0.033	32.321	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.047	-0.008	27.205	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.009	-0.012	23.624	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.001	-0.001	27.840	0.007	0.007	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.028	-0.014	28.740	0.000	0.000	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.012	0.009	25.992	0.008	0.008	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.034	0.011	26.285	-0.029	-0.029	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.041	0.013	28.027	0.012	0.012	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.012	0.005	28.224	0.002	0.002	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.040	0.019	24.077	0.023	0.023	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.027	-0.022	25.552	0.015	0.015	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.818	-0.894	27.907	0.314	0.314	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.022	0.005	22.296	0.004	0.004	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.019	-0.001	21.804	0.019	0.019	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.905	-0.934	25.313	0.244	0.244	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.843	0.921	26.859	-0.332	-0.332	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.011	0.019	20.203	0.011	0.011	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.054	-0.015	22.273	0.009	0.009	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.016	0.015	24.875	-0.046	-0.046	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.015	-0.012	25.063	0.023	0.023	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.846	-0.913	25.417	0.240	0.240	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.048	0.010	21.369	0.006	0.006	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.872	-0.923	23.240	0.263	0.263	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.819	0.907	25.353	-0.205	-0.205	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.703	0.853	20.016	-0.442	-0.442	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.004	0.018	22.588	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.045	-0.007	20.421	0.057	0.057	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.088	0.024	17.212	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.001	-0.002	19.291	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.017	0.000	21.364	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.028	-0.014	21.221	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	303	LEU	0	0.000	-0.004	19.017	-0.022	-0.022	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.040	0.046	23.006	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.108	-0.051	25.981	-0.031	-0.031	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.020	-0.005	27.104	0.013	0.013	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.081	-0.076	21.196	0.003	0.003	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.006	-0.002	20.212	0.024	0.024	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.018	-0.005	24.415	0.012	0.012	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.044	-0.026	24.595	0.004	0.004	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.019	-0.012	20.377	0.023	0.023	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.110	-0.057	23.150	-0.018	-0.018	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.812	-0.910	24.386	0.424	0.424	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.076	-0.035	24.753	0.029	0.029	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.985	-0.979	25.586	0.333	0.333	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.878	-0.933	21.264	0.658	0.658	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.812	-0.853	19.942	0.731	0.731	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.018	0.017	17.683	-0.041	-0.041	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.018	-0.025	17.178	0.093	0.093	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.005	-0.012	13.242	0.001	0.001	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.910	-0.941	15.029	0.077	0.077	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.018	-0.026	14.741	0.011	0.011	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.009	0.012	8.185	-0.215	-0.215	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.846	-0.881	13.436	-0.260	-0.260	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.025	-0.008	10.747	-0.223	-0.223	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.021	-0.034	13.350	0.007	0.007	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.055	-0.029	9.219	0.023	0.023	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.720	-0.856	10.021	-0.637	-0.637	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.036	-0.013	14.343	0.017	0.017	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.913	0.964	17.313	0.339	0.339	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.895	-0.929	17.566	-0.320	-0.320	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.019	-0.024	17.024	0.018	0.018	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.004	-0.003	19.496	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.025	-0.016	17.444	-0.043	-0.043	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.866	-0.944	17.891	-0.539	-0.539	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.879	-0.928	19.675	-0.406	-0.406	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.023	-0.014	13.986	-0.070	-0.070	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.917	0.977	14.582	0.491	0.491	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.034	0.006	16.287	-0.044	-0.044	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.006	0.006	14.862	-0.016	-0.016	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.039	-0.041	11.016	-0.137	-0.137	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.015	0.001	13.261	-0.096	-0.096	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.870	-0.928	15.843	-0.592	-0.592	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.917	-0.955	11.350	-0.937	-0.937	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.033	-0.019	11.043	-0.066	-0.066	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.042	-0.024	13.155	0.055	0.055	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.058	-0.028	15.849	0.067	0.067	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.035	-0.004	10.886	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.040	-0.020	14.317	0.067	0.067	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.068	-0.039	13.527	-0.016	-0.016	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.923	-0.943	11.774	0.084	0.084	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:GK4)