FMO DATABASE

FMODB ID: X6GZP

Calculation Name: 3FML-A-Xray9

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: 2017-05-08

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	-5749563.745435
FMO2-HF: Nuclear repulsion	5608937.70152
FMO2-HF: Total energy	-140626.043915
FMO2-MP2: Total energy	-141035.613632

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.
-92.355	-73.589	74.349	-33.366	-59.749	-0.008

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.
-92.355	-73.589	74.349	-33.366	-59.749	0.008

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 : 0.007 / q_NPA : 0.019

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	0.850	0.903	15.182	-0.093	-0.093	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.084	0.059	18.266	0.043	0.043	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.024	0.014	12.963	-0.038	-0.038	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.038	-0.025	14.333	-0.005	-0.005	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.959	0.974	16.028	-0.314	-0.314	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.044	0.012	14.460	-0.111	-0.111	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.964	-0.967	15.417	0.530	0.530	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.022	0.006	11.107	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.008	0.010	9.971	-0.400	-0.400	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.925	0.966	14.110	-0.277	-0.277	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.023	-0.004	12.457	0.109	0.109	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.026	-0.003	14.948	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.018	-0.021	6.348	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.921	-0.970	13.163	0.257	0.257	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.005	0.007	9.793	0.086	0.086	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.035	-0.010	11.133	-0.084	-0.084	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.864	-0.949	13.535	-0.075	-0.075	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.776	0.879	11.871	0.298	0.298	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.039	-0.019	8.763	-0.141	-0.141	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.007	-0.014	12.082	0.091	0.091	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.013	-0.012	12.962	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.017	-0.002	9.728	-0.138	-0.138	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.000	-0.001	8.766	0.062	0.062	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.006	0.002	7.333	-0.062	-0.062	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.026	0.011	2.659	-1.453	-0.563	0.424	-0.174	-1.140	0.001
26	A	31	GLY	0	-0.015	0.011	4.291	-0.792	-0.614	0.000	-0.029	-0.148	0.000
27	A	32	SER	0	-0.020	-0.021	5.955	0.251	0.251	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.005	0.010	5.601	0.196	0.196	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.044	-0.009	6.407	0.990	0.990	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.073	-0.066	3.584	-0.259	0.833	0.029	-0.254	-0.868	0.002
31	A	36	GLY	0	-0.016	-0.021	6.259	0.339	0.339	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.034	-0.007	7.091	-0.520	-0.520	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.034	0.006	2.710	-4.669	-0.844	1.088	-1.572	-3.340	0.017
34	A	39	CYS	0	-0.041	-0.010	5.095	-2.158	-1.981	-0.001	-0.011	-0.166	0.000
35	A	40	ALA	0	0.038	0.039	4.967	0.550	0.550	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.006	0.001	6.284	0.222	0.222	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.014	-0.010	9.493	-0.282	-0.282	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.692	-0.788	10.071	-0.356	-0.356	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.034	-0.042	12.034	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.874	0.936	14.208	0.235	0.235	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.022	-0.011	11.860	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.015	0.005	14.580	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.005	0.014	9.063	-0.152	-0.152	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.951	0.976	8.219	2.231	2.231	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.010	0.002	5.458	-0.258	-0.258	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.004	0.003	2.738	-2.625	0.025	2.285	-1.426	-3.509	0.011
47	A	52	VAL	0	-0.002	-0.010	2.784	-5.186	-2.634	0.554	-1.208	-1.897	-0.008
48	A	53	LYS	1	0.868	0.922	2.318	-9.729	-5.370	4.157	-2.725	-5.791	0.023
49	A	54	LYS	1	0.889	0.970	3.962	-2.955	-2.556	0.009	-0.096	-0.312	0.001
50	A	55	LEU	0	0.002	-0.002	6.765	0.374	0.374	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.008	0.003	9.459	-0.271	-0.271	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.853	0.902	12.566	-0.944	-0.944	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.074	0.047	12.271	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.058	0.010	13.779	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.014	0.018	16.569	-0.176	-0.176	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.009	-0.025	19.115	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.081	0.040	19.215	0.046	0.046	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.025	0.020	17.278	0.016	0.016	0.000	0.000	0.000	0.000
59	A	64	HIS	0	0.013	0.020	14.836	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.051	0.030	14.368	0.085	0.085	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.833	0.917	14.892	-0.468	-0.468	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.908	0.955	8.518	-2.128	-2.128	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.019	-0.012	10.306	0.116	0.116	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.036	0.029	10.112	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.788	0.853	11.058	-0.719	-0.719	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.834	-0.911	4.406	1.778	2.031	0.000	-0.020	-0.233	0.000
67	A	72	LEU	0	-0.001	0.004	6.623	-0.246	-0.246	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.864	0.917	8.135	-0.375	-0.375	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.007	-0.006	7.999	-0.064	-0.064	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.007	-0.007	2.662	-2.020	-0.520	0.816	-0.637	-1.679	0.000
71	A	76	LYS	1	0.766	0.842	6.182	-0.270	-0.270	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.063	-0.028	8.931	-0.073	-0.073	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.062	-0.006	7.995	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.947	0.963	9.626	0.112	0.112	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.090	0.049	11.646	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.827	-0.904	11.953	-0.953	-0.953	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.003	0.004	11.186	-0.119	-0.119	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.022	-0.012	8.458	0.089	0.089	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.065	-0.016	2.648	-1.247	-0.934	2.762	-0.553	-2.521	0.001
80	A	85	GLY	0	0.074	0.046	6.457	0.228	0.228	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.057	-0.003	2.911	-1.149	-0.098	0.314	-0.412	-0.952	0.003
82	A	87	LEU	0	-0.008	-0.012	5.018	-0.356	-0.231	-0.001	-0.003	-0.122	0.000
83	A	88	ASP	-1	-0.833	-0.918	5.590	0.062	0.062	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.024	0.002	5.319	0.390	0.449	-0.001	-0.003	-0.055	0.000
85	A	90	PHE	0	-0.006	-0.001	7.375	-0.150	-0.150	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.004	-0.026	10.152	0.156	0.156	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.003	0.001	12.944	-0.072	-0.072	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.039	0.000	15.706	-0.059	-0.059	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.941	0.964	18.039	-0.213	-0.213	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.012	-0.002	20.713	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.055	0.026	19.605	0.042	0.042	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.895	-0.963	20.959	0.316	0.316	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.933	-0.964	21.139	0.312	0.312	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.099	-0.028	13.120	0.064	0.064	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.031	-0.041	16.841	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.933	-0.954	12.497	1.054	1.054	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.025	-0.004	7.776	-0.136	-0.136	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.005	-0.003	6.744	0.389	0.389	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.011	0.006	2.340	-2.586	-0.817	2.405	-1.493	-2.680	0.014
100	A	105	VAL	0	0.011	0.015	2.471	-5.124	-3.176	2.017	-1.379	-2.587	-0.013
101	A	106	THR	0	0.007	-0.022	2.175	-3.332	0.480	5.073	-2.140	-6.746	0.007
102	A	107	HIS	0	0.094	0.033	4.180	-0.780	-0.183	0.003	-0.206	-0.393	0.000
103	A	108	LEU	0	-0.060	-0.027	1.902	-14.048	-13.099	9.033	-3.982	-6.000	-0.029
104	A	109	MET	0	0.023	-0.009	1.676	-6.381	-25.356	36.774	-10.589	-7.209	0.030
105	A	110	GLY	0	0.018	0.010	2.055	-19.858	-18.018	3.947	-1.761	-4.026	-0.046
106	A	111	ALA	0	-0.015	-0.010	3.211	-6.487	-4.208	0.184	-1.039	-1.424	-0.008
107	A	112	ASP	-1	-0.829	-0.904	2.662	1.275	3.758	1.074	-1.061	-2.496	0.002
108	A	113	LEU	0	0.049	0.017	3.785	-0.995	-0.751	0.019	-0.077	-0.186	0.000
109	A	114	ASN	0	0.016	0.004	6.968	-1.009	-1.009	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.064	-0.032	4.777	-0.500	-0.336	-0.001	-0.001	-0.163	0.000
111	A	116	ILE	0	0.018	0.018	7.797	-0.365	-0.365	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.016	0.008	10.535	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.899	0.964	11.600	0.568	0.568	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.087	-0.047	13.112	-0.068	-0.068	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.043	-0.017	15.755	-0.055	-0.055	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.928	0.966	17.098	0.069	0.069	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.011	0.019	13.432	-0.050	-0.050	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.018	-0.018	18.159	0.052	0.052	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.749	-0.879	19.555	-0.206	-0.206	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.851	-0.918	20.899	-0.472	-0.472	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.064	0.034	15.934	0.039	0.039	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.036	-0.017	16.074	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.002	0.005	17.125	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.081	0.048	14.416	0.033	0.033	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.021	-0.011	10.679	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.017	-0.027	13.540	0.029	0.029	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.015	-0.010	15.790	0.011	0.011	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.029	0.005	12.546	-0.099	-0.099	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.035	-0.008	11.283	0.025	0.025	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.003	-0.011	13.646	0.068	0.068	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.807	0.901	16.443	0.649	0.649	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.015	0.005	14.224	0.010	0.010	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.039	-0.032	14.643	0.067	0.067	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.871	0.927	16.671	0.251	0.251	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.036	0.037	12.442	0.017	0.017	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.003	0.005	11.458	0.046	0.046	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.102	-0.075	14.860	0.022	0.022	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.075	-0.027	18.182	0.021	0.021	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.010	0.010	15.741	0.007	0.007	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.954	-0.979	17.434	0.114	0.114	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.062	-0.019	12.093	0.057	0.057	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.046	-0.036	15.577	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.021	-0.022	9.023	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.873	0.910	12.789	-0.346	-0.346	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.888	-0.962	11.977	1.782	1.782	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.061	0.044	11.226	0.277	0.277	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.899	0.953	9.679	-2.444	-2.444	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.049	0.018	9.002	0.139	0.139	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.003	-0.011	5.633	-0.751	-0.751	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.080	-0.016	4.786	3.021	3.217	-0.001	-0.012	-0.183	0.000
151	A	156	LEU	0	-0.021	-0.002	5.743	-0.993	-0.993	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.012	0.008	2.539	-0.754	-0.454	1.016	-0.278	-1.039	0.000
153	A	158	VAL	0	-0.028	-0.009	3.554	1.615	1.780	0.010	0.045	-0.220	0.000
154	A	159	ASN	0	-0.073	-0.050	5.458	-1.514	-1.514	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.922	-0.984	7.885	-2.937	-2.937	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.913	-0.942	10.952	-1.234	-1.234	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.109	-0.071	10.883	0.288	0.288	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.813	-0.864	10.894	-1.420	-1.420	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.036	-0.016	8.100	-0.494	-0.494	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.826	0.894	6.301	2.226	2.226	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.019	-0.011	6.628	-0.057	-0.057	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.009	-0.010	2.606	-2.118	-0.686	0.362	-0.265	-1.530	0.000
163	A	168	ASP	-1	-0.833	-0.889	4.402	4.998	5.138	-0.001	-0.005	-0.134	0.000
164	A	169	PHE	0	0.037	0.021	5.719	-0.530	-0.530	0.000	0.000	0.000	0.000
165	A	170	GLY	0	-0.035	-0.015	8.922	0.256	0.256	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.017	-0.020	6.642	0.160	0.160	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.047	-0.017	9.555	0.247	0.247	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.902	0.947	11.538	-1.012	-1.012	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.014	0.017	12.210	0.245	0.245	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.051	-0.027	15.734	-0.191	-0.191	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.880	-0.953	18.979	0.707	0.707	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.960	-0.964	21.171	0.827	0.827	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.804	-0.897	15.650	1.614	1.614	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.049	0.009	17.436	0.098	0.098	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.043	-0.029	19.596	-0.117	-0.117	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.015	0.013	21.285	0.036	0.036	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.007	-0.004	19.694	0.014	0.014	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.014	0.018	16.672	0.045	0.045	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.066	0.017	12.827	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.089	-0.085	13.024	0.045	0.045	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.826	0.878	14.884	-0.736	-0.736	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.034	0.002	15.535	-0.061	-0.061	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.044	-0.052	13.721	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.916	0.985	16.526	-0.922	-0.922	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.044	0.017	19.448	-0.048	-0.048	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.011	0.011	22.544	0.031	0.031	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.761	-0.883	24.823	0.325	0.325	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.012	-0.001	19.141	0.001	0.001	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.075	-0.009	22.910	0.043	0.043	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.010	-0.018	23.953	0.008	0.008	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.043	-0.012	24.408	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.007	-0.014	26.911	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.013	-0.018	27.920	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.005	0.010	23.575	0.046	0.046	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.025	0.032	19.189	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.083	0.059	23.025	0.002	0.002	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.091	0.019	19.749	0.023	0.023	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.002	-0.021	20.417	0.014	0.014	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.054	-0.026	18.707	0.007	0.007	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.689	-0.836	16.294	0.420	0.420	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.023	-0.001	17.787	0.000	0.000	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.003	0.001	20.122	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.001	-0.012	15.487	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.014	0.006	15.286	0.028	0.028	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.037	0.019	16.746	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.074	-0.036	17.411	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.005	0.010	11.909	0.012	0.012	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.020	0.022	15.225	-0.048	-0.048	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.005	-0.010	17.397	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.836	-0.886	14.211	0.660	0.660	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.005	-0.004	12.330	-0.031	-0.031	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.010	0.013	16.331	-0.061	-0.061	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.086	-0.054	19.895	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.009	0.008	17.260	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.855	0.919	17.885	-0.117	-0.117	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.036	0.028	16.399	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.011	0.017	18.432	-0.049	-0.049	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.011	-0.018	20.412	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.023	0.020	19.929	0.060	0.060	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.009	-0.002	21.075	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.037	-0.046	22.271	0.064	0.064	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.852	-0.916	24.511	0.431	0.431	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.067	0.024	23.460	-0.039	-0.039	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.026	-0.008	26.079	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.861	-0.934	26.605	0.328	0.328	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.048	0.001	20.934	0.011	0.011	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.002	0.013	25.638	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.949	0.976	28.325	-0.288	-0.288	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.013	0.003	24.671	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.004	0.006	24.006	-0.025	-0.025	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.036	-0.033	27.565	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.944	0.985	30.635	-0.177	-0.177	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.007	0.004	26.202	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.016	-0.023	27.700	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.002	0.019	30.797	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.002	-0.009	33.197	0.013	0.013	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.010	0.005	33.981	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.045	0.029	35.780	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.022	-0.011	38.601	0.008	0.008	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.907	-0.948	38.235	0.105	0.105	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.059	0.033	32.061	0.002	0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.034	0.013	35.550	0.011	0.011	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.901	0.950	37.422	-0.109	-0.109	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.743	0.818	33.344	-0.138	-0.138	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.054	0.002	32.589	0.013	0.013	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.019	0.007	32.082	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.025	0.000	32.124	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.895	-0.966	34.177	0.185	0.185	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.003	0.005	35.331	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.040	0.017	32.669	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.936	0.982	34.678	-0.195	-0.195	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.017	-0.016	37.089	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.064	0.037	33.102	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.015	0.029	32.825	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.060	-0.040	36.675	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.094	-0.053	38.662	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.051	-0.019	34.476	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.011	-0.009	38.896	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.008	-0.007	38.851	0.003	0.003	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.014	-0.006	34.188	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.004	0.009	37.324	0.003	0.003	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.855	0.918	31.393	-0.070	-0.070	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.034	-0.001	32.051	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.005	0.004	33.214	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.105	0.027	26.399	0.003	0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.040	0.031	29.542	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.040	-0.029	31.731	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.058	-0.010	26.947	0.004	0.004	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.025	-0.016	23.206	0.006	0.006	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.031	0.013	27.401	-0.022	-0.022	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.057	-0.031	28.256	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.024	0.000	25.391	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.029	0.001	25.744	0.027	0.027	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.030	0.001	27.407	0.013	0.013	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.009	0.007	27.440	0.015	0.015	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.048	0.028	23.402	0.007	0.007	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.036	-0.021	25.065	0.026	0.026	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.813	-0.894	27.371	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.020	0.006	21.835	0.018	0.018	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.009	-0.020	21.169	0.026	0.026	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.912	-0.953	24.682	0.068	0.068	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.871	0.943	27.035	0.013	0.013	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.006	0.019	20.725	0.008	0.008	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.053	-0.013	21.722	0.035	0.035	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.003	0.010	25.336	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.006	-0.003	27.665	0.020	0.020	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.846	-0.912	29.190	0.168	0.168	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.041	0.015	26.443	-0.021	-0.021	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.814	-0.870	28.177	0.138	0.138	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.773	0.858	30.636	-0.115	-0.115	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.692	0.841	23.950	-0.252	-0.252	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.008	0.022	24.232	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.046	0.006	24.394	0.010	0.010	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.076	0.026	20.307	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.018	0.003	22.019	-0.026	-0.026	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.009	-0.007	24.691	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.016	-0.017	22.335	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.011	-0.003	19.638	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.022	0.033	23.494	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.106	-0.059	25.419	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.032	-0.001	26.412	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.088	-0.064	20.611	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.012	0.001	19.366	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.021	0.000	23.865	-0.024	-0.024	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.106	-0.055	23.405	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.035	-0.032	20.280	-0.046	-0.046	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.098	-0.050	22.903	0.009	0.009	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.807	-0.905	24.411	-0.308	-0.308	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.090	-0.039	25.199	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.977	-0.979	26.942	-0.201	-0.201	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.886	-0.933	21.746	-0.504	-0.504	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.798	-0.884	21.376	-0.328	-0.328	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.003	0.028	18.400	0.057	0.057	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.025	-0.025	19.385	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.010	-0.018	15.886	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.909	-0.945	17.473	-0.113	-0.113	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.001	-0.020	17.780	0.011	0.011	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.007	0.016	12.829	0.008	0.008	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.853	-0.895	17.203	0.192	0.192	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.059	0.013	16.440	0.037	0.037	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.036	-0.041	18.080	0.035	0.035	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.040	-0.021	13.871	0.017	0.017	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.698	-0.822	15.379	0.537	0.537	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.033	0.011	19.259	0.026	0.026	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.915	0.970	20.740	-0.292	-0.292	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.918	-0.955	22.336	0.397	0.397	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.018	-0.019	20.940	-0.027	-0.027	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.003	-0.009	23.457	0.035	0.035	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.011	-0.017	20.307	0.015	0.015	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.872	-0.939	20.600	0.449	0.449	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.865	-0.928	21.649	0.316	0.316	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.023	-0.010	17.385	0.005	0.005	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.899	0.971	16.981	-0.526	-0.526	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.044	0.009	17.132	0.007	0.007	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.018	0.005	17.378	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.045	-0.040	11.809	0.026	0.026	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.017	0.000	13.424	0.017	0.017	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.842	-0.917	15.308	0.277	0.277	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.894	-0.914	11.868	0.244	0.244	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.035	-0.003	10.312	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.041	-0.016	12.021	-0.052	-0.052	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.051	-0.041	14.913	-0.049	-0.049	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.052	-0.012	8.529	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.023	-0.013	12.430	-0.020	-0.020	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.073	-0.035	11.114	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.918	-0.946	10.123	-0.444	-0.444	0.000	0.000	0.000	0.000

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