FMO DATABASE

FMODB ID: P36LX

Calculation Name: 3FMK-A-Xray12

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: 2017-08-22

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	-5779739.391462
FMO2-HF: Nuclear repulsion	5639307.418982
FMO2-HF: Total energy	-140431.972481
FMO2-MP2: Total energy	-140841.737324

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.
-117.386	-72.582	59.397	-31.812	-72.389	0.005

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.
-117.386	-72.582	59.397	-31.812	-72.389	-0.005

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 : -0.006 / q_NPA : -0.010

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	0.848	0.904	15.238	-0.109	-0.109	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.083	0.057	18.412	0.064	0.064	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.016	0.014	13.090	-0.057	-0.057	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.029	-0.024	14.393	0.006	0.006	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.940	0.967	16.036	-0.507	-0.507	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.053	0.025	14.944	-0.088	-0.088	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.993	-0.984	15.907	0.827	0.827	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.003	-0.007	11.422	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.010	0.003	9.541	-0.442	-0.442	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.960	0.979	13.513	-0.547	-0.547	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.006	-0.003	14.022	0.137	0.137	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.006	-0.007	15.422	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.008	-0.006	6.591	-0.062	-0.062	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.921	-0.971	13.088	0.382	0.382	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.011	0.009	9.937	0.105	0.105	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.032	-0.011	11.201	-0.088	-0.088	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.862	-0.953	13.725	-0.124	-0.124	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.802	0.901	12.093	0.482	0.482	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.043	-0.024	8.941	-0.198	-0.198	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.014	0.005	12.284	0.143	0.143	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.017	-0.020	12.752	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.010	0.015	10.144	-0.176	-0.176	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.023	-0.009	8.179	0.145	0.145	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.003	-0.002	7.353	0.027	0.027	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.006	0.010	2.433	-3.076	-1.287	1.596	-0.637	-2.747	0.003
26	A	31	GLY	0	0.005	-0.001	4.975	-1.143	-0.967	-0.001	-0.014	-0.162	0.000
27	A	32	SER	0	-0.058	-0.034	4.842	0.552	0.651	-0.001	-0.020	-0.078	0.000
28	A	33	GLY	0	0.097	0.050	2.791	-0.577	2.453	1.205	-1.585	-2.651	0.001
29	A	34	ALA	0	0.015	0.014	3.367	-7.674	-7.845	0.038	0.696	-0.563	0.003
30	A	35	TYR	0	0.015	-0.057	5.734	-1.002	-0.923	-0.001	-0.002	-0.077	0.000
31	A	36	GLY	0	0.049	0.021	7.070	-1.401	-1.401	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.033	0.006	6.288	1.465	1.465	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.047	0.014	2.600	-5.260	-0.778	2.027	-1.890	-4.618	0.020
34	A	39	CYS	0	-0.042	-0.002	5.056	-2.149	-1.906	-0.001	-0.015	-0.227	0.000
35	A	40	ALA	0	0.035	0.025	4.603	-0.085	0.030	-0.001	-0.010	-0.104	0.000
36	A	41	ALA	0	-0.001	-0.003	6.457	0.345	0.345	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.007	-0.001	9.504	-0.405	-0.405	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.709	-0.816	10.301	-0.566	-0.566	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.039	-0.043	12.252	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.898	0.957	14.519	0.378	0.378	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.009	-0.032	12.212	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.006	0.010	14.937	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.000	0.013	9.511	-0.187	-0.187	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.954	0.977	7.722	3.460	3.460	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.007	-0.003	5.825	-0.307	-0.307	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.002	-0.003	2.633	-1.976	-0.032	2.279	-1.478	-2.746	0.009
47	A	52	VAL	0	-0.003	-0.004	2.777	-5.265	-3.106	0.444	-0.993	-1.610	-0.010
48	A	53	LYS	1	0.808	0.874	2.392	-17.407	-12.572	2.087	-2.260	-4.662	0.019
49	A	54	LYS	1	0.867	0.961	4.059	-3.690	-3.399	0.006	-0.068	-0.228	0.000
50	A	55	LEU	0	-0.003	-0.004	7.267	0.710	0.710	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.023	-0.012	9.430	-0.533	-0.533	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.916	0.942	12.414	-1.476	-1.476	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.062	0.045	12.276	0.007	0.007	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.067	0.016	13.962	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.077	-0.034	17.260	0.019	0.019	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.006	-0.011	19.491	-0.114	-0.114	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.106	0.047	19.508	0.080	0.080	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.014	0.018	17.210	0.035	0.035	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.024	-0.014	15.338	0.015	0.015	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.051	0.030	14.659	0.141	0.141	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.854	0.939	15.132	-0.886	-0.886	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.901	0.967	11.434	-2.985	-2.985	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.032	-0.024	10.552	0.300	0.300	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.026	0.021	10.201	-0.063	-0.063	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.804	0.873	10.922	-1.530	-1.530	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.805	-0.885	4.507	5.319	5.559	0.000	-0.016	-0.225	0.000
67	A	72	LEU	0	-0.022	-0.003	6.593	-0.488	-0.488	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.870	0.924	8.061	-0.704	-0.704	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.031	-0.006	7.760	-0.169	-0.169	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.010	-0.017	2.471	-2.288	-1.079	1.717	-0.691	-2.234	-0.002
71	A	76	LYS	1	0.776	0.873	5.708	-0.378	-0.378	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.054	-0.028	8.773	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.084	-0.012	7.479	0.021	0.021	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.954	0.967	8.780	0.207	0.207	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.093	0.043	10.771	0.006	0.006	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.826	-0.900	11.082	-1.368	-1.368	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.009	-0.005	10.772	-0.149	-0.149	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.037	-0.013	7.843	0.116	0.116	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.050	-0.013	2.725	-1.959	-0.532	0.831	-0.449	-1.809	0.001
80	A	85	GLY	0	0.091	0.045	5.376	0.264	0.264	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.078	-0.026	2.821	-1.731	-0.593	0.228	-0.381	-0.984	0.003
82	A	87	LEU	0	-0.007	-0.006	4.738	-0.178	-0.086	-0.001	-0.005	-0.086	0.000
83	A	88	ASP	-1	-0.845	-0.924	5.332	0.004	0.004	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.011	0.003	5.076	0.441	0.523	-0.001	-0.003	-0.079	0.000
85	A	90	PHE	0	-0.014	0.000	7.212	-0.149	-0.149	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.007	-0.021	10.150	0.217	0.217	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.004	0.000	12.977	-0.105	-0.105	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.049	-0.004	15.822	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.960	0.973	17.870	-0.329	-0.329	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.013	0.007	20.652	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.069	0.030	19.567	0.062	0.062	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.924	-0.976	20.914	0.497	0.497	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.951	-0.966	21.100	0.488	0.488	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.080	-0.021	13.035	0.091	0.091	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.050	-0.052	17.035	0.037	0.037	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.925	-0.955	12.498	1.713	1.713	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.019	-0.004	7.806	-0.220	-0.220	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.007	0.007	6.762	0.608	0.608	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.015	0.007	2.474	-2.671	-0.643	1.428	-1.244	-2.211	0.011
100	A	105	VAL	0	0.002	0.009	2.438	-6.300	-3.874	2.163	-1.676	-2.914	-0.013
101	A	106	THR	0	0.012	0.000	2.367	-4.387	-0.548	5.404	-2.331	-6.912	0.007
102	A	107	HIS	0	0.086	0.031	4.157	-0.786	-0.031	0.005	-0.089	-0.671	0.000
103	A	108	LEU	0	-0.066	-0.037	2.416	-10.531	-5.430	2.985	-2.765	-5.321	-0.008
104	A	109	MET	0	-0.008	0.002	1.998	-9.078	-10.784	11.927	-3.818	-6.403	0.028
105	A	110	GLY	0	0.062	0.044	1.780	-25.583	-26.210	12.376	-6.200	-5.549	-0.076
106	A	111	ALA	0	-0.069	-0.045	2.297	-7.389	-5.142	2.686	-2.091	-2.842	-0.011
107	A	112	ASP	-1	-0.858	-0.906	2.714	2.835	4.892	1.346	0.524	-3.928	0.005
108	A	113	LEU	0	0.082	0.018	4.220	-1.071	-0.681	0.027	-0.055	-0.361	0.001
109	A	114	ASN	0	-0.038	-0.018	7.292	-0.313	-0.313	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.058	-0.055	4.490	0.148	0.305	-0.001	-0.004	-0.153	0.000
111	A	116	ILE	0	-0.013	0.013	6.559	-0.096	-0.096	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.010	0.002	9.708	0.154	0.154	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.957	1.004	10.105	0.742	0.742	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.114	-0.066	13.842	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.038	-0.012	14.370	0.038	0.038	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.929	0.978	17.786	0.331	0.331	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.008	0.003	14.357	-0.058	-0.058	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.022	-0.012	19.079	0.092	0.092	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.758	-0.885	20.226	-0.424	-0.424	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.832	-0.909	21.230	-0.734	-0.734	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.060	0.028	16.311	0.039	0.039	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.038	-0.018	16.365	-0.049	-0.049	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.008	0.010	17.108	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.070	0.041	14.709	0.038	0.038	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.006	-0.006	10.789	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.019	-0.030	13.229	0.036	0.036	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.020	-0.020	15.438	0.028	0.028	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.019	0.006	12.335	-0.097	-0.097	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.033	-0.009	10.556	0.022	0.022	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.005	-0.014	12.782	0.102	0.102	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.812	0.906	15.671	0.933	0.933	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.012	0.001	12.985	0.016	0.016	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.043	-0.036	13.570	0.097	0.097	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.875	0.940	15.603	0.401	0.401	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.033	0.032	11.853	0.040	0.040	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.019	0.009	10.613	0.084	0.084	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.093	-0.070	14.227	0.042	0.042	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.065	-0.023	17.437	0.038	0.038	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.013	0.013	15.004	0.009	0.009	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.942	-0.976	17.093	0.215	0.215	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.058	-0.016	11.753	0.120	0.120	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.040	-0.032	14.949	-0.060	-0.060	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.053	-0.040	8.672	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.890	0.930	12.475	-0.668	-0.668	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.897	-0.967	11.234	2.817	2.817	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.024	0.029	9.612	0.344	0.344	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.953	0.968	9.130	-3.242	-3.242	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.057	0.025	8.343	0.124	0.124	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.005	-0.012	5.685	-0.852	-0.852	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.082	-0.018	4.200	3.441	3.813	0.003	-0.041	-0.334	0.000
151	A	156	LEU	0	-0.012	0.000	5.032	-1.182	-1.014	-0.001	-0.008	-0.158	0.000
152	A	157	ALA	0	0.018	0.008	2.072	-1.532	-1.356	2.764	-0.860	-2.080	0.001
153	A	158	VAL	0	-0.019	-0.010	3.271	0.677	0.692	0.061	0.306	-0.381	-0.001
154	A	159	ASN	0	0.062	0.026	5.462	-2.651	-2.651	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.927	-0.982	7.780	-4.152	-4.152	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.899	-0.943	10.281	-2.040	-2.040	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.091	-0.059	11.090	0.325	0.325	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.897	-0.917	11.307	-1.738	-1.738	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.041	-0.023	7.533	-0.420	-0.420	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.857	0.916	6.096	2.865	2.865	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.022	-0.013	5.593	-0.242	-0.242	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.021	0.004	2.439	-6.947	-3.288	3.773	-1.566	-5.866	0.004
163	A	168	ASP	-1	-0.904	-0.955	4.098	13.247	13.735	0.000	-0.073	-0.415	0.000
164	A	169	PHE	0	0.012	0.015	5.688	0.205	0.205	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.011	0.001	8.355	0.024	0.024	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.056	-0.027	6.145	0.083	0.083	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.036	0.005	10.581	-0.137	-0.137	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.806	0.958	11.188	-2.908	-2.908	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.030	0.023	12.659	0.137	0.137	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.061	-0.028	15.449	-0.099	-0.099	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.851	-0.934	17.996	1.119	1.119	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.961	-0.975	19.575	1.193	1.193	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.823	-0.907	13.881	2.685	2.685	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.043	0.024	16.584	0.050	0.050	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.032	-0.015	18.748	-0.188	-0.188	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.018	0.013	20.717	0.032	0.032	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.007	-0.004	20.499	0.017	0.017	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.005	0.013	16.529	0.007	0.007	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.063	0.014	13.068	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.112	-0.106	12.353	0.025	0.025	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.853	0.901	14.536	-0.794	-0.794	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.048	-0.008	16.149	-0.078	-0.078	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.036	-0.051	13.657	-0.035	-0.035	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.919	0.979	16.628	-1.316	-1.316	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.056	0.029	18.666	-0.078	-0.078	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.015	0.006	21.589	0.062	0.062	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.756	-0.870	24.285	0.437	0.437	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.008	0.002	18.815	0.018	0.018	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.088	-0.022	22.356	0.069	0.069	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.019	-0.025	23.363	0.017	0.017	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.028	-0.002	24.740	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.013	-0.013	26.970	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.007	-0.016	27.596	-0.041	-0.041	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.004	0.008	25.740	0.070	0.070	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.022	0.026	18.930	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.090	0.070	22.754	0.009	0.009	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.100	0.024	19.224	0.036	0.036	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.028	-0.039	19.568	0.006	0.006	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.042	-0.020	18.228	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.680	-0.830	15.740	0.609	0.609	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.026	-0.004	16.622	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.002	0.004	19.162	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.006	-0.011	14.552	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.005	0.003	14.516	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.044	0.026	16.084	-0.071	-0.071	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.089	-0.043	16.951	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.006	0.008	11.423	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.018	0.022	15.023	-0.089	-0.089	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.004	-0.008	17.383	-0.053	-0.053	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.843	-0.891	14.989	0.197	0.197	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.004	0.002	12.837	-0.069	-0.069	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.022	0.018	16.887	-0.059	-0.059	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.084	-0.049	20.409	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.015	0.017	18.571	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.838	0.910	19.337	0.168	0.168	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.044	0.033	17.230	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.015	0.017	19.102	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.014	-0.014	20.616	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.023	0.020	20.509	0.084	0.084	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.005	-0.010	21.509	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.043	-0.046	22.461	0.072	0.072	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.836	-0.917	24.496	0.521	0.521	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.065	0.024	22.749	-0.077	-0.077	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.027	-0.008	25.730	-0.040	-0.040	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.851	-0.924	26.913	0.316	0.316	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.047	0.002	20.414	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.019	0.000	25.514	-0.035	-0.035	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.946	0.971	27.921	-0.332	-0.332	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.014	0.004	24.929	-0.041	-0.041	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.003	0.007	23.494	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.029	-0.026	27.202	-0.035	-0.035	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.948	0.986	30.801	-0.133	-0.133	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.002	0.006	26.066	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.007	-0.021	27.151	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.006	0.020	30.359	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.005	-0.004	32.637	0.018	0.018	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.012	0.005	33.268	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.047	0.030	35.028	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.022	-0.016	37.703	0.013	0.013	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.925	-0.962	37.283	0.129	0.129	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.054	0.029	31.104	0.004	0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.025	0.005	34.957	0.020	0.020	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.902	0.950	36.995	-0.142	-0.142	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.769	0.860	32.896	-0.180	-0.180	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.048	0.008	32.184	0.024	0.024	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.038	0.011	31.796	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.014	0.009	31.764	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.898	-0.959	33.776	0.275	0.275	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.015	0.003	34.536	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.017	0.011	32.358	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.916	0.963	34.210	-0.289	-0.289	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.004	-0.007	36.631	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.004	0.007	32.549	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.026	0.030	31.970	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.037	-0.030	35.950	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.098	-0.049	38.229	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.049	-0.015	33.932	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.006	-0.010	38.442	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.012	-0.008	38.462	0.001	0.001	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.012	-0.008	33.984	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.006	0.010	36.867	0.006	0.006	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.872	0.937	31.059	-0.023	-0.023	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.037	-0.006	31.904	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.002	-0.002	32.967	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.102	0.028	26.108	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.046	0.030	29.690	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.051	-0.031	31.922	-0.024	-0.024	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.065	-0.017	27.192	0.004	0.004	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.020	-0.012	23.381	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.027	0.011	27.745	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.048	-0.026	28.963	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.020	0.005	25.815	-0.028	-0.028	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.032	0.003	26.018	0.050	0.050	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.036	0.005	27.621	0.015	0.015	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.002	0.005	27.497	0.023	0.023	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.050	0.024	23.528	0.010	0.010	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.043	-0.027	24.870	0.030	0.030	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.819	-0.896	27.336	-0.078	-0.078	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.005	0.006	21.421	0.028	0.028	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.026	-0.004	21.036	0.038	0.038	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.933	-0.967	24.292	0.014	0.014	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.879	0.948	26.403	0.084	0.084	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.000	0.014	19.391	0.026	0.026	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.042	-0.013	21.267	0.052	0.052	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.008	0.014	24.720	0.000	0.000	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.004	-0.001	26.715	0.032	0.032	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.843	-0.918	28.161	0.221	0.221	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.058	0.018	25.737	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.864	-0.907	27.141	0.192	0.192	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.799	0.882	29.594	-0.136	-0.136	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.689	0.834	23.018	-0.311	-0.311	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.007	0.016	23.214	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.055	0.004	23.243	0.009	0.009	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.075	0.026	19.128	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.012	0.000	20.860	-0.042	-0.042	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.014	-0.007	23.567	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.017	-0.012	21.429	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.021	-0.007	18.810	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.033	0.034	22.648	-0.023	-0.023	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.105	-0.056	24.898	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.028	-0.004	26.004	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.085	-0.066	20.559	-0.024	-0.024	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.003	-0.003	19.205	-0.030	-0.030	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.013	0.002	23.617	-0.026	-0.026	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.113	-0.070	23.418	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.040	-0.032	20.343	-0.055	-0.055	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.094	-0.050	22.581	0.014	0.014	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.805	-0.908	23.758	-0.446	-0.446	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.095	-0.042	24.423	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.975	-0.976	26.120	-0.303	-0.303	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.908	-0.946	21.718	-0.719	-0.719	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.789	-0.866	20.525	-0.501	-0.501	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.008	0.016	17.612	0.079	0.079	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.028	-0.028	18.681	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.019	-0.019	15.305	-0.043	-0.043	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.899	-0.936	16.737	-0.178	-0.178	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.013	-0.020	17.220	0.020	0.020	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.010	0.012	12.453	0.011	0.011	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.856	-0.896	16.801	0.346	0.346	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.034	-0.002	16.140	0.123	0.123	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.025	-0.030	17.832	0.066	0.066	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.053	-0.030	13.828	0.015	0.015	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.696	-0.835	15.360	1.073	1.073	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.046	-0.003	19.320	0.033	0.033	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.914	0.973	20.560	-0.516	-0.516	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.918	-0.957	22.448	0.707	0.707	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.023	-0.020	20.995	-0.051	-0.051	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.004	-0.003	23.707	0.063	0.063	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.010	-0.019	20.544	0.028	0.028	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.871	-0.944	20.700	0.750	0.750	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.869	-0.928	21.787	0.524	0.524	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.025	-0.013	17.549	0.012	0.012	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.877	0.960	17.122	-0.851	-0.851	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.042	0.007	17.242	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.013	0.008	17.368	-0.030	-0.030	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.036	-0.033	11.934	0.027	0.027	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.010	-0.006	13.532	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.856	-0.923	15.440	0.392	0.392	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.905	-0.938	12.030	0.298	0.298	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.031	-0.009	10.319	-0.044	-0.044	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.039	-0.017	12.085	-0.089	-0.089	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.055	-0.039	15.037	-0.076	-0.076	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.042	-0.009	8.366	-0.020	-0.020	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.022	-0.012	12.422	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.082	-0.038	10.937	-0.026	-0.026	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.919	-0.949	9.826	-0.682	-0.682	0.000	0.000	0.000	0.000

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