FMO DATABASE

FMODB ID: PZNNP

Calculation Name: 3FMK-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1s)-1-methyl-2-(2h-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8h)-one

ligand 3-letter code: FMK

PDB ID: 3FMK

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-08

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:MMFF94x
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20170327

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	-5781277.452676
FMO2-HF: Nuclear repulsion	5640845.615849
FMO2-HF: Total energy	-140431.836827
FMO2-MP2: Total energy	-140841.948994

3D Structure

Snapshot

Ligand structure

FMK

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.
-117.754	-73.247	60.729	-31.913	-73.328	0.007

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

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

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.
-117.754	-73.247	60.729	-31.913	-73.328	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.007

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	0.849	0.904	15.226	-0.094	-0.094	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.079	0.056	18.391	0.065	0.065	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.020	0.014	13.072	-0.060	-0.060	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.030	-0.025	14.376	0.010	0.010	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.941	0.967	16.011	-0.504	-0.504	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.057	0.025	14.948	-0.088	-0.088	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.997	-0.982	15.907	0.832	0.832	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.006	-0.003	11.408	-0.096	-0.096	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.022	0.008	9.922	-0.421	-0.421	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.953	0.974	13.937	-0.540	-0.540	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.003	-0.002	14.006	0.112	0.112	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.008	-0.009	15.422	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.019	-0.012	6.582	-0.083	-0.083	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.919	-0.970	13.098	0.375	0.375	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.012	0.009	9.897	0.102	0.102	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.032	-0.010	11.190	-0.088	-0.088	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.862	-0.951	13.700	-0.140	-0.140	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.799	0.895	12.121	0.524	0.524	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.041	-0.023	8.914	-0.205	-0.205	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.014	0.005	12.259	0.151	0.151	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.022	-0.018	12.730	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.007	0.013	10.116	-0.175	-0.175	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.019	-0.009	8.159	0.138	0.138	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.005	-0.001	7.347	0.032	0.032	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.008	0.011	2.418	-3.143	-1.312	1.748	-0.676	-2.903	0.003
26	A	31	GLY	0	0.003	0.001	4.979	-1.059	-0.870	-0.001	-0.013	-0.175	0.000
27	A	32	SER	0	-0.068	-0.043	4.993	0.579	0.678	-0.001	-0.020	-0.078	0.000
28	A	33	GLY	0	0.099	0.052	2.727	-1.381	1.829	1.364	-1.728	-2.847	-0.002
29	A	34	ALA	0	0.001	0.004	3.367	-7.682	-7.867	0.039	0.715	-0.569	0.003
30	A	35	TYR	0	-0.009	-0.018	5.734	-1.006	-0.934	-0.001	-0.002	-0.070	0.000
31	A	36	GLY	0	0.056	0.026	7.054	-1.392	-1.392	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.029	0.008	6.288	1.555	1.555	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.048	0.016	2.583	-5.327	-0.826	2.060	-1.949	-4.612	0.021
34	A	39	CYS	0	-0.030	-0.004	5.056	-2.062	-1.812	-0.001	-0.015	-0.235	0.000
35	A	40	ALA	0	0.043	0.029	4.586	-0.118	0.001	-0.001	-0.011	-0.108	0.000
36	A	41	ALA	0	-0.001	-0.003	6.452	0.374	0.374	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.010	-0.002	9.484	-0.420	-0.420	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.705	-0.811	10.271	-0.603	-0.603	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.033	-0.042	12.232	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.893	0.954	14.495	0.402	0.402	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.006	-0.032	12.157	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.012	0.009	14.901	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.007	0.014	9.461	-0.188	-0.188	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.953	0.977	7.676	3.524	3.524	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.008	0.000	5.807	-0.333	-0.333	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.007	-0.005	2.622	-1.980	-0.013	2.364	-1.519	-2.813	0.009
47	A	52	VAL	0	-0.002	-0.003	2.758	-5.336	-3.146	0.483	-1.021	-1.652	-0.010
48	A	53	LYS	1	0.797	0.854	2.371	-17.147	-12.340	2.219	-2.306	-4.719	0.019
49	A	54	LYS	1	0.863	0.956	4.059	-3.671	-3.376	0.006	-0.068	-0.232	0.000
50	A	55	LEU	0	0.002	-0.005	7.252	0.712	0.712	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.021	-0.011	9.430	-0.519	-0.519	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.913	0.942	12.414	-1.475	-1.475	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.066	0.046	12.270	0.010	0.010	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.061	0.011	13.942	-0.082	-0.082	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.084	-0.036	17.260	0.015	0.015	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.008	-0.009	19.474	-0.116	-0.116	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.107	0.047	19.512	0.081	0.081	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.017	0.021	17.178	0.034	0.034	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.009	-0.007	15.275	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.051	0.031	14.662	0.145	0.145	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.846	0.933	15.130	-0.888	-0.888	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.901	0.967	11.408	-3.015	-3.015	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.027	-0.019	10.559	0.300	0.300	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.023	0.019	10.197	-0.066	-0.066	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.798	0.865	10.909	-1.536	-1.536	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.799	-0.870	4.496	5.431	5.674	0.000	-0.016	-0.227	0.000
67	A	72	LEU	0	-0.018	-0.002	6.580	-0.491	-0.491	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.870	0.922	8.051	-0.707	-0.707	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.033	-0.009	7.732	-0.176	-0.176	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.009	-0.016	2.447	-2.340	-1.165	1.846	-0.724	-2.297	-0.002
71	A	76	LYS	1	0.769	0.862	5.685	-0.375	-0.375	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.048	-0.023	8.752	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.097	-0.020	7.448	0.032	0.032	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.951	0.965	8.757	0.220	0.220	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.101	0.050	10.757	0.003	0.003	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.825	-0.898	11.065	-1.400	-1.400	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.004	0.001	10.745	-0.156	-0.156	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.043	-0.015	7.826	0.123	0.123	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.052	-0.016	2.718	-1.978	-0.537	0.873	-0.464	-1.850	0.002
80	A	85	GLY	0	0.092	0.047	5.355	0.277	0.277	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.074	-0.025	2.797	-1.786	-0.634	0.241	-0.391	-1.001	0.003
82	A	87	LEU	0	-0.006	-0.007	4.764	-0.145	-0.054	-0.001	-0.004	-0.086	0.000
83	A	88	ASP	-1	-0.847	-0.925	5.325	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.015	0.008	5.076	0.438	0.521	-0.001	-0.003	-0.079	0.000
85	A	90	PHE	0	-0.007	-0.001	7.212	-0.145	-0.145	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.000	-0.022	10.150	0.218	0.218	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.002	0.001	12.977	-0.106	-0.106	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.050	-0.006	15.803	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.959	0.973	17.870	-0.323	-0.323	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.012	0.009	20.637	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.066	0.030	19.525	0.063	0.063	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.912	-0.971	20.914	0.496	0.496	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.954	-0.968	21.091	0.484	0.484	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.086	-0.022	13.031	0.091	0.091	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.045	-0.051	16.953	0.041	0.041	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.924	-0.954	12.491	1.715	1.715	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.017	-0.002	7.793	-0.222	-0.222	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.007	0.007	6.766	0.609	0.609	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.015	0.007	2.443	-2.670	-0.672	1.552	-1.282	-2.268	0.012
100	A	105	VAL	0	0.003	0.011	2.419	-6.490	-4.109	2.309	-1.726	-2.965	-0.014
101	A	106	THR	0	0.005	-0.005	2.336	-4.192	-0.456	5.584	-2.355	-6.965	0.007
102	A	107	HIS	0	0.093	0.034	4.157	-0.911	-0.132	0.005	-0.096	-0.687	0.000
103	A	108	LEU	0	-0.071	-0.040	2.374	-10.883	-5.863	3.182	-2.833	-5.369	-0.010
104	A	109	MET	0	-0.003	0.004	1.991	-8.853	-10.764	12.252	-3.929	-6.412	0.027
105	A	110	GLY	0	0.057	0.043	1.804	-24.568	-24.922	11.398	-5.651	-5.393	-0.072
106	A	111	ALA	0	-0.073	-0.051	2.245	-7.469	-5.314	2.977	-2.227	-2.906	-0.011
107	A	112	ASP	-1	-0.866	-0.907	2.711	3.185	5.085	1.372	0.715	-3.988	0.004
108	A	113	LEU	0	0.087	0.023	4.220	-1.061	-0.673	0.027	-0.054	-0.361	0.001
109	A	114	ASN	0	-0.035	-0.020	7.341	-0.319	-0.319	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.047	-0.051	4.347	0.357	0.516	-0.001	-0.004	-0.154	0.000
111	A	116	ILE	0	-0.009	0.013	6.515	-0.109	-0.109	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.005	0.003	9.632	0.150	0.150	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.943	0.999	9.918	0.699	0.699	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.112	-0.066	13.774	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.031	-0.010	14.285	0.032	0.032	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.927	0.977	17.709	0.323	0.323	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.013	0.007	14.338	-0.059	-0.059	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.017	-0.015	19.041	0.067	0.067	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.744	-0.874	20.217	-0.423	-0.423	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.852	-0.921	21.218	-0.738	-0.738	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.060	0.031	16.609	-0.057	-0.057	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.041	-0.019	16.353	-0.045	-0.045	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.002	0.006	17.095	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.074	0.046	14.702	0.041	0.041	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.005	-0.006	10.757	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.021	-0.032	13.213	0.037	0.037	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.025	-0.025	15.423	0.028	0.028	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.022	0.004	12.289	-0.099	-0.099	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.037	-0.011	10.529	0.024	0.024	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.002	-0.013	12.764	0.103	0.103	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.809	0.902	15.649	0.952	0.952	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.011	0.001	12.965	0.017	0.017	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.042	-0.035	13.538	0.100	0.100	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.869	0.931	15.586	0.409	0.409	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.040	0.035	11.805	0.027	0.027	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.015	0.007	10.562	0.086	0.086	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.092	-0.071	14.207	0.043	0.043	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.068	-0.021	17.425	0.037	0.037	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.015	0.012	14.963	0.009	0.009	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.940	-0.974	17.072	0.214	0.214	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.063	-0.017	11.722	0.121	0.121	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.040	-0.030	15.022	-0.058	-0.058	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.040	-0.034	8.705	-0.040	-0.040	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.895	0.927	12.447	-0.661	-0.661	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.824	-0.912	11.270	2.911	2.911	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.027	0.032	9.603	0.358	0.358	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.938	0.962	9.120	-3.266	-3.266	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.066	0.030	8.339	0.132	0.132	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.006	-0.012	5.705	-0.844	-0.844	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.089	-0.025	4.200	3.519	3.893	0.003	-0.040	-0.338	0.000
151	A	156	LEU	0	-0.014	0.000	5.024	-1.179	-1.014	-0.001	-0.008	-0.155	0.000
152	A	157	ALA	0	0.020	0.007	2.075	-1.585	-1.452	2.843	-0.873	-2.104	0.000
153	A	158	VAL	0	-0.015	-0.007	3.255	0.739	0.729	0.064	0.327	-0.380	-0.001
154	A	159	ASN	0	0.056	0.022	5.431	-2.599	-2.599	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.935	-0.985	7.762	-4.165	-4.165	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.899	-0.941	10.263	-2.058	-2.058	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.086	-0.057	11.031	0.253	0.253	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.893	-0.914	11.308	-1.766	-1.766	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.038	-0.019	7.509	-0.412	-0.412	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.845	0.907	6.070	2.924	2.924	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.020	-0.013	5.574	-0.234	-0.234	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.023	0.004	2.439	-6.978	-3.397	3.927	-1.589	-5.919	0.004
163	A	168	ASP	-1	-0.913	-0.959	4.114	13.588	14.071	0.000	-0.073	-0.411	0.000
164	A	169	PHE	0	-0.007	0.001	5.661	0.212	0.212	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.032	0.015	8.327	0.016	0.016	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.032	-0.019	6.032	0.139	0.139	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.026	-0.016	10.583	-0.100	-0.100	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.729	0.803	9.319	-4.020	-4.020	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.014	-0.044	11.340	-0.125	-0.125	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.079	-0.026	14.819	-0.293	-0.293	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.863	-0.945	17.800	1.111	1.111	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.956	-0.967	19.439	1.177	1.177	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.707	-0.767	13.780	2.809	2.809	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.022	0.027	16.858	0.047	0.047	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.041	-0.019	19.060	-0.190	-0.190	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.015	0.014	21.006	0.032	0.032	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.006	-0.005	20.497	0.013	0.013	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.006	0.012	16.667	0.014	0.014	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.069	0.018	13.054	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.114	-0.100	12.655	0.022	0.022	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.853	0.899	14.536	-0.811	-0.811	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.047	-0.005	16.141	-0.086	-0.086	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.041	-0.057	13.649	-0.038	-0.038	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.919	0.978	16.626	-1.327	-1.327	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.055	0.026	18.664	-0.078	-0.078	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.017	0.010	21.584	0.063	0.063	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.760	-0.869	24.278	0.442	0.442	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.014	-0.003	18.775	0.018	0.018	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.085	-0.021	22.362	0.069	0.069	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.010	-0.020	23.382	0.016	0.016	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.030	-0.001	24.713	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.010	-0.014	26.943	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.008	-0.017	27.562	-0.042	-0.042	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.004	0.009	25.727	0.070	0.070	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.021	0.029	18.902	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.086	0.054	22.716	0.010	0.010	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.102	0.023	19.197	0.037	0.037	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.013	-0.018	19.541	0.010	0.010	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.053	-0.024	18.190	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.680	-0.827	15.713	0.620	0.620	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.024	-0.003	16.612	-0.038	-0.038	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.002	0.004	19.150	-0.065	-0.065	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.006	-0.011	14.530	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.005	0.003	14.469	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.040	0.027	16.073	-0.071	-0.071	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.085	-0.042	16.952	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.004	0.008	11.394	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.017	0.020	15.017	-0.089	-0.089	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.002	-0.009	17.374	-0.053	-0.053	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.839	-0.885	14.989	0.217	0.217	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.003	0.003	12.818	-0.068	-0.068	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.021	0.018	16.881	-0.060	-0.060	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.090	-0.051	20.325	0.000	0.000	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.006	0.014	18.570	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.845	0.912	19.337	0.157	0.157	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.036	0.030	17.242	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.020	0.021	19.102	-0.026	-0.026	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.013	-0.016	20.598	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.022	0.020	20.518	0.084	0.084	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.003	-0.008	21.509	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.038	-0.047	22.461	0.075	0.075	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.845	-0.919	24.476	0.530	0.530	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.066	0.026	23.097	-0.079	-0.079	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.019	-0.006	25.730	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.854	-0.924	26.913	0.325	0.325	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.048	0.002	20.401	0.000	0.000	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.016	0.001	25.514	-0.036	-0.036	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.950	0.973	27.921	-0.340	-0.340	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.016	0.004	24.905	-0.042	-0.042	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.003	0.008	23.475	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.027	-0.025	27.199	-0.036	-0.036	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.944	0.983	30.805	-0.139	-0.139	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.000	0.006	26.035	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.012	-0.021	27.122	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.001	0.016	30.353	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.001	-0.004	32.632	0.018	0.018	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.011	0.006	33.268	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.045	0.030	35.023	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.023	-0.016	37.696	0.013	0.013	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.915	-0.948	37.275	0.131	0.131	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.056	0.030	31.083	0.005	0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.025	0.005	34.951	0.020	0.020	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.904	0.951	36.990	-0.144	-0.144	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.755	0.841	32.850	-0.182	-0.182	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.048	0.007	32.173	0.024	0.024	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.038	0.012	31.782	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.014	0.007	31.730	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.895	-0.956	33.748	0.279	0.279	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.040	0.014	34.172	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.018	-0.006	32.358	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.918	0.965	34.286	-0.292	-0.292	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.006	-0.006	36.628	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.005	0.007	32.545	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.024	0.028	31.968	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.031	-0.027	35.948	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.101	-0.050	38.239	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.050	-0.017	33.901	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.008	-0.010	38.442	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.007	-0.006	38.460	0.002	0.002	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.016	-0.010	33.974	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.003	0.012	36.863	0.006	0.006	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.860	0.925	31.047	-0.026	-0.026	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.032	-0.003	31.888	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.003	-0.003	32.960	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.106	0.031	26.092	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.046	0.030	29.683	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.048	-0.030	31.915	-0.024	-0.024	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.065	-0.016	27.189	0.005	0.005	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.021	-0.012	23.372	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.027	0.011	27.739	-0.025	-0.025	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.050	-0.027	28.957	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.021	0.001	25.799	-0.028	-0.028	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.023	-0.002	26.006	0.050	0.050	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.039	0.008	27.610	0.015	0.015	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.003	0.005	27.461	0.023	0.023	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.053	0.025	23.502	0.010	0.010	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.045	-0.025	24.859	0.031	0.031	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.819	-0.898	27.326	-0.076	-0.076	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.003	0.005	21.383	0.028	0.028	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.029	-0.004	21.012	0.038	0.038	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.923	-0.960	24.282	0.017	0.017	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.879	0.949	26.385	0.083	0.083	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.001	0.015	19.431	0.025	0.025	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.046	-0.013	21.258	0.052	0.052	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.005	0.013	24.711	0.001	0.001	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.004	0.002	26.706	0.032	0.032	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.843	-0.913	28.154	0.224	0.224	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.050	0.019	25.717	-0.034	-0.034	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.825	-0.883	27.130	0.192	0.192	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.779	0.863	29.504	-0.139	-0.139	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.682	0.821	22.955	-0.318	-0.318	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.005	0.017	23.184	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.053	0.005	23.223	0.011	0.011	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.076	0.026	19.114	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.008	-0.003	20.844	-0.041	-0.041	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.004	-0.001	23.549	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.019	-0.012	21.396	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.023	-0.008	18.779	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.033	0.033	22.630	-0.023	-0.023	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.106	-0.055	24.873	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.032	-0.001	25.987	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.088	-0.070	20.541	-0.026	-0.026	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.004	-0.003	19.190	-0.030	-0.030	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.014	0.001	23.600	-0.026	-0.026	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.110	-0.059	23.397	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.037	-0.033	20.322	-0.057	-0.057	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.089	-0.043	22.563	0.013	0.013	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.810	-0.909	23.710	-0.452	-0.452	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.087	-0.038	24.403	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.974	-0.976	26.100	-0.309	-0.309	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.908	-0.946	21.699	-0.733	-0.733	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.790	-0.869	20.506	-0.508	-0.508	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.006	0.021	17.583	0.080	0.080	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.030	-0.028	18.660	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.017	-0.020	15.248	-0.044	-0.044	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.897	-0.936	16.768	-0.185	-0.185	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.013	-0.018	17.196	0.021	0.021	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.008	0.010	12.436	0.011	0.011	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.854	-0.892	16.779	0.344	0.344	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.034	-0.004	16.104	0.125	0.125	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.032	-0.036	17.815	0.067	0.067	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.049	-0.025	13.811	0.017	0.017	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.690	-0.828	15.349	1.083	1.083	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.029	0.006	19.308	0.041	0.041	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.904	0.969	20.534	-0.516	-0.516	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.914	-0.956	22.439	0.710	0.710	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.023	-0.020	20.973	-0.052	-0.052	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.003	-0.005	23.703	0.063	0.063	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.015	-0.020	20.541	0.027	0.027	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.868	-0.941	20.700	0.751	0.751	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.871	-0.927	21.787	0.524	0.524	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.021	-0.013	17.539	0.009	0.009	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.879	0.962	17.114	-0.851	-0.851	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.041	0.008	17.242	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.017	0.006	17.346	-0.031	-0.031	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.037	-0.035	11.917	0.028	0.028	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.012	-0.005	13.532	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.853	-0.921	15.440	0.386	0.386	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.902	-0.932	12.017	0.288	0.288	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.032	-0.008	10.312	-0.048	-0.048	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.040	-0.017	12.085	-0.091	-0.091	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.052	-0.037	14.942	-0.078	-0.078	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.044	-0.012	8.367	-0.021	-0.021	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.024	-0.011	12.422	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.080	-0.038	10.943	-0.028	-0.028	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.917	-0.948	9.818	-0.709	-0.709	0.000	0.000	0.000	0.000

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