FMO DATABASE

FMODB ID: XNQQP

Calculation Name: 3FML-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 6-(2,4-difluorophenoxy)-n-[(1s)-1-methyl-2-(methylsulfonyl)ethyl]-1h-pyrazolo[3,4-d]pyrimidin-3-amine

ligand 3-letter code: FML

PDB ID: 3FML

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	-5745163.971454
FMO2-HF: Nuclear repulsion	5604537.57625
FMO2-HF: Total energy	-140626.395204
FMO2-MP2: Total energy	-141035.623851

3D Structure

Snapshot

Ligand structure

FML

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.
-105.679	-82.189	73.692	-34.273	-62.908	0.018

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

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

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.
-105.679	-82.189	73.692	-34.273	-62.908	-0.018

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.001

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	0.902	15.214	-0.119	-0.119	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.084	0.058	18.283	0.039	0.039	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.021	0.014	12.971	-0.031	-0.031	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.036	-0.019	14.303	-0.019	-0.019	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.952	0.973	16.044	-0.335	-0.335	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.053	0.021	14.856	-0.043	-0.043	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.960	-0.971	15.417	0.585	0.585	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.003	-0.010	11.078	-0.075	-0.075	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.005	0.008	9.994	-0.424	-0.424	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.923	0.967	14.110	-0.345	-0.345	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.017	-0.005	12.467	0.086	0.086	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.018	-0.007	14.948	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.007	-0.013	6.359	-0.103	-0.103	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.913	-0.967	13.139	0.281	0.281	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.008	0.009	9.820	0.092	0.092	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.037	-0.011	11.136	-0.098	-0.098	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.862	-0.949	13.555	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.780	0.887	11.944	0.218	0.218	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.043	-0.022	8.793	-0.136	-0.136	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.012	-0.010	12.103	0.081	0.081	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.014	-0.017	12.962	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.002	0.010	9.733	-0.142	-0.142	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.006	-0.003	8.766	0.069	0.069	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.021	-0.013	7.334	-0.052	-0.052	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.017	0.005	2.579	-1.638	-0.764	0.814	-0.223	-1.464	0.001
26	A	31	GLY	0	0.017	0.016	4.420	-0.465	-0.292	0.000	-0.036	-0.137	0.000
27	A	32	SER	0	-0.030	-0.031	5.483	0.393	0.393	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.027	0.024	8.088	-0.291	-0.291	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.012	-0.007	9.870	0.330	0.330	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.071	-0.037	11.269	-0.137	-0.137	0.000	0.000	0.000	0.000
31	A	36	GLY	0	-0.006	-0.004	7.181	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.010	0.000	6.630	0.638	0.638	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.037	0.029	2.516	-5.698	-1.602	2.106	-1.963	-4.238	0.024
34	A	39	CYS	0	-0.050	-0.004	5.058	-2.285	-2.113	-0.001	-0.010	-0.160	0.000
35	A	40	ALA	0	0.037	0.036	4.965	0.602	0.602	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.006	0.002	6.285	0.235	0.235	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.013	-0.009	9.520	-0.314	-0.314	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.693	-0.794	10.103	-0.269	-0.269	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.041	-0.044	12.055	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.876	0.938	14.236	0.194	0.194	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.019	-0.014	11.944	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.012	0.005	14.584	-0.043	-0.043	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.003	0.012	9.074	-0.158	-0.158	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.952	0.975	8.232	2.247	2.247	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.011	0.001	5.464	-0.320	-0.320	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.001	0.001	2.758	-2.745	-0.064	2.207	-1.434	-3.454	0.011
47	A	52	VAL	0	-0.003	-0.010	2.803	-4.626	-2.130	0.531	-1.156	-1.871	-0.008
48	A	53	LYS	1	0.855	0.929	2.346	-7.355	-3.033	3.977	-2.615	-5.684	0.023
49	A	54	LYS	1	0.887	0.969	3.962	-3.125	-2.726	0.009	-0.097	-0.312	0.001
50	A	55	LEU	0	0.019	0.009	6.793	0.283	0.283	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.017	0.008	9.459	-0.232	-0.232	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.862	0.903	12.566	-0.913	-0.913	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.069	0.046	12.276	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.062	0.014	13.800	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.011	0.021	16.582	-0.141	-0.141	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.006	-0.031	19.129	-0.058	-0.058	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.078	0.037	19.215	0.033	0.033	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.023	0.018	17.287	0.001	0.001	0.000	0.000	0.000	0.000
59	A	64	HIS	0	0.009	0.022	14.824	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.052	0.033	14.368	0.050	0.050	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.842	0.927	14.897	-0.330	-0.330	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.910	0.956	8.541	-1.633	-1.633	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.022	-0.018	10.306	0.022	0.022	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.039	0.030	10.120	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.793	0.858	11.071	-0.432	-0.432	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.850	-0.921	4.403	-0.203	0.047	0.000	-0.018	-0.233	0.000
67	A	72	LEU	0	0.001	0.005	6.639	-0.304	-0.304	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.862	0.918	8.149	-0.158	-0.158	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.013	-0.007	8.028	-0.045	-0.045	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.011	-0.010	2.695	-1.862	-0.381	0.749	-0.608	-1.622	0.001
71	A	76	LYS	1	0.784	0.866	6.205	-0.074	-0.074	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.063	-0.027	8.931	-0.061	-0.061	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.065	-0.011	8.025	0.025	0.025	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.942	0.967	9.648	0.243	0.243	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.091	0.049	11.658	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.825	-0.904	11.922	-1.071	-1.071	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.003	-0.001	11.145	-0.126	-0.126	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.028	-0.015	8.445	0.067	0.067	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.059	-0.009	2.674	-1.300	-0.890	2.636	-0.578	-2.468	0.003
80	A	85	GLY	0	0.070	0.040	6.472	0.260	0.260	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.057	-0.001	2.931	-1.144	-0.076	0.300	-0.419	-0.949	0.003
82	A	87	LEU	0	-0.012	-0.014	4.994	-0.415	-0.292	-0.001	-0.003	-0.119	0.000
83	A	88	ASP	-1	-0.832	-0.917	5.600	0.130	0.130	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.018	-0.001	5.319	0.497	0.556	-0.001	-0.003	-0.056	0.000
85	A	90	PHE	0	-0.013	0.000	7.375	-0.187	-0.187	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.004	-0.024	10.158	0.155	0.155	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.006	0.001	12.951	-0.071	-0.071	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.039	0.001	15.715	-0.060	-0.060	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.941	0.963	18.039	-0.216	-0.216	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.013	-0.002	20.713	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.056	0.027	19.645	0.040	0.040	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.899	-0.967	20.959	0.280	0.280	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.935	-0.964	21.156	0.302	0.302	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.093	-0.025	13.125	0.062	0.062	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.035	-0.043	16.857	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.936	-0.955	12.492	1.021	1.021	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.025	-0.005	7.790	-0.136	-0.136	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.001	-0.001	6.749	0.346	0.346	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.012	0.007	2.383	-2.733	-0.836	2.177	-1.464	-2.610	0.014
100	A	105	VAL	0	0.006	0.012	2.482	-4.459	-2.534	1.942	-1.316	-2.551	-0.013
101	A	106	THR	0	0.016	-0.015	2.192	-4.079	-0.065	5.041	-2.224	-6.831	0.010
102	A	107	HIS	0	0.088	0.029	4.162	-0.628	-0.035	0.003	-0.203	-0.393	0.000
103	A	108	LEU	0	-0.061	-0.025	1.891	-14.383	-13.595	9.433	-4.139	-6.082	-0.028
104	A	109	MET	0	0.019	-0.006	1.707	-6.122	-23.373	33.656	-9.081	-7.324	0.026
105	A	110	GLY	0	0.020	0.009	2.082	-18.983	-17.245	3.862	-1.627	-3.972	-0.043
106	A	111	ALA	0	-0.016	-0.007	3.241	-6.107	-3.930	0.170	-0.980	-1.367	-0.007
107	A	112	ASP	-1	-0.818	-0.902	2.664	1.960	4.486	1.070	-1.105	-2.490	0.001
108	A	113	LEU	0	0.043	0.013	3.785	-1.110	-0.867	0.019	-0.076	-0.186	0.000
109	A	114	ASN	0	0.006	-0.001	6.868	-1.134	-1.134	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.074	-0.039	4.777	-0.530	-0.370	-0.001	-0.001	-0.158	0.000
111	A	116	ILE	0	0.024	0.021	7.754	-0.399	-0.399	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.022	0.013	10.535	-0.074	-0.074	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.904	0.965	11.593	0.376	0.376	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.091	-0.047	13.112	-0.088	-0.088	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.046	-0.017	15.802	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.927	0.966	17.098	0.031	0.031	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.012	0.018	13.418	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.015	-0.015	18.130	0.042	0.042	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.753	-0.885	19.518	-0.191	-0.191	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.843	-0.912	20.838	-0.455	-0.455	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.057	0.029	15.888	0.038	0.038	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.036	-0.018	16.031	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.004	0.008	17.095	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.082	0.046	14.339	0.025	0.025	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.016	-0.010	10.660	-0.043	-0.043	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.019	-0.027	13.512	0.016	0.016	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.011	-0.006	15.770	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.025	0.007	12.560	-0.127	-0.127	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.033	-0.008	11.290	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.006	-0.012	13.634	0.038	0.038	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.812	0.906	16.415	0.713	0.713	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.017	0.006	14.217	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.044	-0.036	14.928	0.043	0.043	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.879	0.936	16.684	0.327	0.327	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.031	0.032	12.475	0.027	0.027	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.012	0.007	11.482	0.042	0.042	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.098	-0.072	14.878	0.036	0.036	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.071	-0.029	18.194	0.034	0.034	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.009	0.011	15.766	0.016	0.016	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.956	-0.981	17.454	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.058	-0.016	12.125	0.041	0.041	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.042	-0.033	15.538	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.021	-0.007	9.060	0.005	0.005	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.867	0.916	12.806	-0.137	-0.137	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.908	-0.967	12.001	1.639	1.639	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.050	0.044	11.309	0.283	0.283	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.914	0.958	9.660	-2.370	-2.370	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.045	0.018	9.055	0.143	0.143	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.006	-0.009	5.616	-0.720	-0.720	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.104	-0.025	4.786	3.428	3.618	-0.001	-0.012	-0.176	0.000
151	A	156	LEU	0	-0.010	0.002	5.762	-1.180	-1.180	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.014	0.010	2.592	-0.484	-0.213	1.077	-0.306	-1.042	0.000
153	A	158	VAL	0	-0.030	-0.011	3.512	1.464	1.627	0.010	0.054	-0.228	0.000
154	A	159	ASN	0	-0.068	-0.047	5.427	-1.406	-1.406	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.927	-0.985	7.850	-2.839	-2.839	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.913	-0.942	10.933	-1.203	-1.203	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.106	-0.069	10.822	0.284	0.284	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.817	-0.868	10.849	-1.443	-1.443	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.040	-0.021	8.060	-0.479	-0.479	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.843	0.906	6.277	2.435	2.435	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.032	-0.017	6.614	0.008	0.008	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.005	-0.018	2.628	-2.062	-0.643	0.329	-0.264	-1.485	0.000
163	A	168	ASP	-1	-0.786	-0.920	2.501	-11.274	-7.373	1.580	-2.357	-3.124	-0.037
164	A	169	PHE	0	-0.028	-0.021	5.042	0.259	0.391	-0.001	-0.009	-0.122	0.000
165	A	170	GLY	0	0.004	0.005	8.760	0.375	0.375	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.023	-0.016	6.671	0.129	0.129	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.060	-0.026	9.362	0.262	0.262	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.898	0.947	11.314	-0.768	-0.768	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.002	0.011	12.186	0.284	0.284	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.048	-0.024	15.745	-0.180	-0.180	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.875	-0.951	18.988	0.649	0.649	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.955	-0.960	21.171	0.829	0.829	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.814	-0.903	15.658	1.541	1.541	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.051	0.012	17.436	0.109	0.109	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.039	-0.028	19.596	-0.111	-0.111	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.017	0.012	21.285	0.045	0.045	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.008	-0.004	19.695	0.012	0.012	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.011	0.018	16.672	0.058	0.058	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.059	0.013	12.845	-0.045	-0.045	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.092	-0.090	13.032	0.049	0.049	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.833	0.885	14.884	-0.756	-0.756	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.037	-0.002	15.540	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.038	-0.045	13.729	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.918	0.986	16.587	-0.816	-0.816	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.046	0.020	19.448	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.007	0.006	22.602	0.029	0.029	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.754	-0.882	24.856	0.261	0.261	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.007	0.003	19.174	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.077	-0.011	22.903	0.042	0.042	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.015	-0.020	23.953	0.013	0.013	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.038	-0.010	24.423	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.007	-0.010	26.926	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.008	-0.023	27.943	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.004	0.017	23.583	0.041	0.041	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.025	0.028	19.203	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.085	0.078	23.049	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.091	0.019	19.772	0.023	0.023	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.013	-0.045	20.435	0.009	0.009	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.044	-0.022	18.730	0.016	0.016	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.687	-0.837	16.313	0.227	0.227	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.019	0.000	17.821	0.010	0.010	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.002	0.003	20.150	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.006	-0.016	15.548	0.001	0.001	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.011	0.005	15.321	0.047	0.047	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.043	0.019	16.770	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.078	-0.037	17.447	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.006	0.008	11.943	0.026	0.026	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.026	0.029	15.249	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.007	-0.008	17.404	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.842	-0.894	14.211	0.763	0.763	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.003	-0.002	12.338	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.011	0.013	16.328	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.081	-0.052	19.979	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.017	0.011	17.255	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.850	0.917	17.885	-0.182	-0.182	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.040	0.030	16.396	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.008	0.015	18.432	-0.052	-0.052	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.013	-0.015	20.425	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.022	0.018	19.937	0.056	0.056	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.010	-0.001	21.075	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.044	-0.046	22.271	0.066	0.066	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.842	-0.913	24.528	0.433	0.433	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.068	0.023	23.476	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.029	-0.009	26.079	-0.028	-0.028	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.863	-0.934	26.605	0.341	0.341	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.047	0.000	20.945	0.017	0.017	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.001	0.012	25.638	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.946	0.975	28.325	-0.285	-0.285	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.013	0.003	24.699	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.002	0.004	24.027	-0.025	-0.025	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.038	-0.033	27.565	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.948	0.989	30.641	-0.185	-0.185	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.010	0.004	26.262	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.010	-0.022	27.763	-0.023	-0.023	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.010	0.023	30.836	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.006	-0.009	33.244	0.011	0.011	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.010	0.004	34.035	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.049	0.030	35.831	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.023	-0.011	38.652	0.006	0.006	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.917	-0.961	38.249	0.074	0.074	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.058	0.031	32.093	0.000	0.000	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.033	0.012	35.567	0.009	0.009	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.900	0.950	37.439	-0.082	-0.082	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.763	0.845	33.380	-0.097	-0.097	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.049	0.005	32.608	0.009	0.009	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.037	-0.016	31.997	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.014	0.015	32.150	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.900	-0.971	34.192	0.159	0.159	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.002	0.005	35.356	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.040	0.018	32.692	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.937	0.980	34.694	-0.160	-0.160	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.019	-0.017	37.105	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.063	0.037	33.107	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.021	0.033	32.838	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.066	-0.042	36.675	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.092	-0.054	38.653	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.052	-0.018	34.503	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.008	-0.008	38.896	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.013	-0.008	38.851	0.003	0.003	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.010	-0.005	34.191	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.006	0.007	37.368	0.002	0.002	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.870	0.935	31.422	-0.061	-0.061	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.040	-0.006	32.094	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.009	0.002	33.238	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.100	0.025	26.427	0.006	0.006	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.040	0.031	29.552	0.000	0.000	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.043	-0.030	31.736	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.058	-0.011	26.967	0.006	0.006	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.025	-0.016	23.227	0.009	0.009	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.031	0.013	27.407	-0.023	-0.023	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.055	-0.030	28.251	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.024	0.002	25.389	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.036	0.005	25.722	0.022	0.022	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.029	-0.001	27.392	0.012	0.012	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.009	0.007	27.427	0.013	0.013	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.047	0.028	23.408	0.004	0.004	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.038	-0.024	25.054	0.024	0.024	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.814	-0.895	27.370	-0.024	-0.024	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.024	0.008	21.847	0.015	0.015	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.006	-0.020	21.187	0.022	0.022	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.920	-0.960	24.692	0.057	0.057	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.875	0.944	27.045	0.032	0.032	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.015	0.013	20.781	0.002	0.002	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.051	-0.015	21.762	0.030	0.030	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.006	0.012	25.367	0.002	0.002	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.005	-0.005	27.705	0.014	0.014	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.844	-0.916	29.238	0.122	0.122	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.053	0.016	26.468	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.860	-0.900	28.195	0.082	0.082	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.794	0.878	30.654	-0.082	-0.082	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.697	0.852	24.016	-0.190	-0.190	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.012	0.019	24.254	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.047	0.003	24.412	0.003	0.003	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.076	0.026	20.304	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.024	0.008	22.022	-0.022	-0.022	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.020	-0.011	24.685	0.002	0.002	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.015	-0.017	22.349	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.011	-0.003	19.627	0.001	0.001	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.021	0.034	23.473	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.106	-0.061	25.412	0.001	0.001	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.031	-0.003	26.386	-0.019	-0.019	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.085	-0.060	20.596	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.010	0.000	19.338	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.018	0.002	23.829	-0.026	-0.026	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.112	-0.065	23.354	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.036	-0.030	20.220	-0.043	-0.043	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.099	-0.053	22.851	0.007	0.007	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.800	-0.903	24.397	-0.341	-0.341	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.098	-0.044	25.156	-0.015	-0.015	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.978	-0.979	26.960	-0.245	-0.245	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.886	-0.933	21.705	-0.563	-0.563	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.802	-0.887	21.337	-0.389	-0.389	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.006	0.022	18.427	0.057	0.057	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.026	-0.027	19.404	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.008	-0.015	15.977	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.907	-0.943	17.501	-0.211	-0.211	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.001	-0.022	17.803	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.007	0.017	12.850	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.855	-0.899	17.225	0.074	0.074	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.055	0.012	16.469	0.007	0.007	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.031	-0.036	18.098	0.037	0.037	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.043	-0.023	13.891	0.028	0.028	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.704	-0.830	15.391	0.293	0.293	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.036	0.004	19.272	0.028	0.028	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.916	0.971	20.769	-0.171	-0.171	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.923	-0.957	22.346	0.294	0.294	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.018	-0.019	20.961	-0.021	-0.021	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.002	-0.007	23.463	0.031	0.031	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.007	-0.016	20.312	0.006	0.006	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.873	-0.942	20.600	0.380	0.380	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.864	-0.929	21.649	0.243	0.243	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.026	-0.010	17.394	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.900	0.971	16.990	-0.477	-0.477	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.040	0.006	17.132	0.009	0.009	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.013	0.007	17.386	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.043	-0.038	11.826	0.007	0.007	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.017	0.000	13.424	0.023	0.023	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.847	-0.919	15.308	0.212	0.212	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.899	-0.924	11.882	0.110	0.110	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.037	-0.008	10.320	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.041	-0.016	12.021	-0.036	-0.036	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.055	-0.044	15.001	-0.046	-0.046	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.051	-0.011	8.532	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.022	-0.014	12.430	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.075	-0.034	11.110	-0.012	-0.012	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.921	-0.947	10.124	-0.485	-0.485	0.000	0.000	0.000	0.000

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