FMO DATABASE

FMODB ID: XR28X

Calculation Name: 3LFF-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: (4-{3-tert-butyl-5-[(1,3-thiazol-2-ylcarbamoyl)amino]-1h-pyrazol-1-yl}phenyl)acetic acid

ligand 3-letter code: Z83

PDB ID: 3LFF

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	Z83=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5768314.520211
FMO2-HF: Nuclear repulsion	5627732.766945
FMO2-HF: Total energy	-140581.753265
FMO2-MP2: Total energy	-140991.089418

3D Structure

Snapshot

Ligand structure

Z83

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.
-92.755	-47.098	69.529	-32.304	-82.880	-0.019

Interactive mode: IFIE and PIEDA for fragment #347(A:362:Z83)

Summations of interaction energy for fragment #347(A:362:Z83)

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.
-92.755	-47.098000000001	69.529	-32.304	-82.88	0.019

Interaction energy analysis for fragmet #347(A:362:Z83)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.982 / q_NPA : -1.000

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	0.854	0.905	16.989	-11.758	-11.758	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.090	0.061	19.996	0.095	0.095	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.015	0.014	14.827	0.190	0.190	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.018	-0.024	14.997	-0.587	-0.587	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.907	0.943	17.024	-11.611	-11.611	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.028	0.010	15.008	-0.409	-0.409	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.967	-0.978	16.513	12.582	12.582	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.023	0.007	11.740	-0.259	-0.259	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.006	-0.023	11.430	0.979	0.979	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.964	0.981	14.596	-12.166	-12.166	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.001	0.028	14.150	0.097	0.097	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.023	0.000	16.123	-0.245	-0.245	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.011	0.003	7.236	0.478	0.478	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.878	-0.951	13.970	11.725	11.725	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.005	0.005	10.825	0.678	0.678	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.027	-0.010	12.694	-0.798	-0.798	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.872	-0.956	14.859	10.372	10.372	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.802	0.910	13.787	-13.663	-13.663	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.059	-0.042	10.597	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.008	0.010	13.214	-0.348	-0.348	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.016	-0.028	13.334	0.394	0.394	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.012	0.017	10.067	0.286	0.286	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.021	-0.006	10.944	-0.535	-0.535	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.009	-0.020	10.086	0.657	0.657	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.028	-0.012	6.713	-0.606	-0.606	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.031	0.016	9.063	0.138	0.138	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.044	-0.033	8.845	0.721	0.721	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.079	0.020	9.818	-0.132	-0.132	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.016	0.001	9.075	-0.563	-0.563	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.002	-0.015	2.749	0.549	1.794	0.284	-0.300	-1.228	-0.002
31	A	36	GLY	0	0.041	0.014	7.395	-0.397	-0.397	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.067	-0.012	8.269	-0.794	-0.794	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.034	0.011	3.512	0.021	0.606	0.027	-0.162	-0.450	0.001
34	A	39	CYS	0	-0.039	0.007	5.758	-1.492	-1.492	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.021	0.020	6.272	0.461	0.461	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.006	0.000	8.290	-0.463	-0.463	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.005	0.007	10.261	0.086	0.086	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.715	-0.832	11.449	13.043	13.043	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.028	-0.034	13.243	-0.379	-0.379	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.894	0.955	16.050	-11.842	-11.842	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.022	-0.040	13.615	-0.249	-0.249	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.000	0.014	16.100	-0.186	-0.186	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.012	0.018	11.150	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.957	0.977	10.031	-13.129	-13.129	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.012	-0.005	6.886	0.378	0.378	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.011	-0.003	2.514	-1.248	-0.659	0.659	-0.360	-0.887	0.001
47	A	52	VAL	0	0.004	0.000	4.007	0.484	0.812	0.004	-0.080	-0.252	0.000
48	A	53	LYS	1	0.878	0.922	2.535	-34.876	-31.605	0.862	-1.255	-2.877	0.009
49	A	54	LYS	1	0.873	0.956	4.268	-17.848	-17.747	0.000	-0.017	-0.084	0.000
50	A	55	LEU	0	0.006	-0.011	5.974	0.520	0.520	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.028	-0.023	8.696	-2.860	-2.860	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.947	0.969	9.952	-18.001	-18.001	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.042	0.036	8.816	1.009	1.009	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.055	0.003	9.581	1.522	1.522	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.009	0.018	12.059	-2.065	-2.065	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.001	-0.013	11.056	-0.381	-0.381	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.103	0.044	11.193	1.504	1.504	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.010	0.007	6.592	1.783	1.783	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.091	-0.044	6.775	6.502	6.502	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.036	0.028	6.767	2.262	2.262	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.827	0.923	6.264	-32.923	-32.923	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.938	0.970	2.618	-66.833	-62.394	1.927	-2.531	-3.834	0.032
63	A	68	THR	0	0.018	0.006	2.662	-0.683	0.302	0.921	-0.571	-1.336	-0.011
64	A	69	TYR	0	-0.024	0.001	5.365	-1.471	-1.378	-0.001	-0.006	-0.087	0.000
65	A	70	ARG	1	0.819	0.898	2.193	-87.438	-81.371	5.849	-4.307	-7.609	0.055
66	A	71	GLU	-1	-0.761	-0.858	1.805	-9.323	-8.926	23.468	-9.884	-13.981	-0.070
67	A	72	LEU	0	-0.018	-0.007	3.323	-3.380	-4.724	0.133	2.115	-0.904	0.002
68	A	73	ARG	1	0.893	0.936	6.564	-23.925	-23.925	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.003	0.002	2.147	-3.951	-2.350	2.626	-0.729	-3.498	-0.002
70	A	75	LEU	0	-0.012	-0.014	2.583	-5.404	-1.943	2.440	-0.960	-4.940	0.007
71	A	76	LYS	1	0.773	0.874	5.235	-20.549	-20.401	-0.001	-0.003	-0.144	0.000
72	A	77	HIS	0	-0.055	-0.035	6.092	-1.218	-1.218	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.099	-0.021	2.388	-2.207	-1.615	1.547	-0.359	-1.781	-0.001
74	A	79	LYS	1	0.929	0.961	5.772	-16.831	-16.831	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.114	0.057	7.350	-0.240	-0.240	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.835	-0.904	8.607	14.255	14.255	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.006	-0.004	8.797	-0.260	-0.260	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.026	-0.006	3.045	0.333	1.138	0.266	-0.170	-0.901	0.000
79	A	84	ILE	0	-0.083	-0.026	2.441	-5.096	-2.585	2.900	-1.163	-4.248	0.008
80	A	85	GLY	0	0.082	0.035	4.081	-0.055	0.241	0.001	-0.065	-0.232	0.000
81	A	86	LEU	0	-0.080	-0.037	6.345	0.370	0.370	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.007	-0.010	8.017	-1.228	-1.228	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.847	-0.919	8.646	14.296	14.296	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.003	0.011	8.376	1.568	1.568	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.028	-0.009	9.554	-1.185	-1.185	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.024	-0.013	11.973	0.665	0.665	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.006	0.002	14.609	-0.492	-0.492	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.029	0.007	17.483	-0.693	-0.693	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.957	0.964	19.838	-10.898	-10.898	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.011	0.006	22.495	-0.208	-0.208	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.066	0.026	17.710	0.392	0.392	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.964	-0.980	19.901	11.711	11.711	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.923	-0.957	21.966	11.826	11.826	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.115	-0.047	13.003	0.435	0.435	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.056	-0.055	15.915	0.959	0.959	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.925	-0.945	13.523	18.491	18.491	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.013	0.001	8.772	-0.750	-0.750	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.020	0.011	7.899	0.804	0.804	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.026	0.016	3.860	-1.508	-0.939	0.005	-0.102	-0.472	0.000
100	A	105	VAL	0	0.001	0.005	4.354	0.234	0.456	0.000	-0.022	-0.201	0.000
101	A	106	THR	0	0.060	0.035	2.837	-1.437	0.305	2.045	-0.920	-2.867	-0.005
102	A	107	HIS	0	0.085	0.026	5.210	-0.872	-0.737	-0.001	-0.010	-0.124	0.000
103	A	108	LEU	0	-0.052	-0.027	4.609	0.514	0.677	-0.001	-0.007	-0.154	0.000
104	A	109	MET	0	-0.020	0.001	6.039	0.513	0.513	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.047	-0.033	8.325	-0.935	-0.935	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.005	0.012	10.143	-0.442	-0.442	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.811	-0.899	9.173	18.561	18.561	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.022	-0.004	10.942	-1.047	-1.047	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.060	-0.023	13.200	-0.225	-0.225	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.108	-0.054	13.293	-0.905	-0.905	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.040	-0.003	15.888	-0.498	-0.498	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.031	0.047	18.915	-0.529	-0.529	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.906	0.975	18.662	-12.295	-12.295	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.072	-0.034	22.669	-0.401	-0.401	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.002	-0.027	24.783	-0.349	-0.349	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.970	1.010	23.743	-8.997	-8.997	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.005	0.012	18.907	-0.245	-0.245	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.001	-0.005	23.380	-0.070	-0.070	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.734	-0.875	23.235	10.313	10.313	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.870	-0.932	22.841	9.501	9.501	0.000	0.000	0.000	0.000
121	A	126	HIS	0	-0.032	-0.031	19.069	0.056	0.056	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.010	-0.019	18.618	0.553	0.553	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.033	-0.013	17.937	0.575	0.575	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.052	0.034	17.546	0.430	0.430	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.019	-0.006	14.465	0.613	0.613	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.009	-0.027	13.253	0.860	0.860	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.031	-0.019	13.441	0.694	0.694	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.025	0.000	11.655	0.743	0.743	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.037	-0.013	8.379	0.893	0.893	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.004	-0.014	8.840	1.008	1.008	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.806	0.905	11.051	-13.067	-13.067	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.021	0.003	7.235	0.189	0.189	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.052	-0.033	6.310	0.917	0.917	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.874	0.927	7.669	-13.002	-13.002	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.039	0.032	5.716	-0.135	-0.135	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.010	0.011	2.624	-0.859	0.359	0.558	-0.260	-1.517	-0.002
137	A	142	HIS	0	-0.093	-0.071	5.741	-0.596	-0.596	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.066	-0.020	8.466	-0.497	-0.497	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.003	0.001	7.003	-0.737	-0.737	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.973	-0.986	9.134	21.485	21.485	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.044	-0.003	3.164	1.903	2.481	0.064	-0.097	-0.545	0.000
142	A	147	ILE	0	-0.040	-0.032	6.150	-2.186	-2.186	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.043	-0.031	2.644	2.469	4.220	1.141	-0.625	-2.267	0.000
144	A	149	ARG	1	0.881	0.926	4.250	-34.498	-34.329	0.000	-0.001	-0.167	0.000
145	A	150	ASP	-1	-0.867	-0.932	5.932	29.307	29.307	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.027	0.024	5.716	-0.266	-0.266	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.850	0.916	7.720	-28.755	-28.755	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.056	0.028	9.206	0.969	0.969	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.005	-0.001	10.541	0.602	0.602	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.005	-0.011	5.323	0.714	0.714	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.043	-0.010	5.860	1.246	1.246	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.026	0.019	6.525	-1.208	-1.208	0.000	0.000	0.000	0.000
153	A	158	VAL	0	0.002	-0.013	8.614	-0.220	-0.220	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.043	-0.032	11.492	-0.153	-0.153	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.937	-0.992	13.134	10.680	10.680	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.930	-0.942	16.673	10.521	10.521	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.112	-0.038	15.949	-0.069	-0.069	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.826	-0.888	14.187	12.858	12.858	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.025	-0.024	8.623	0.518	0.518	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.830	0.907	6.460	-17.570	-17.570	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.010	-0.002	2.516	0.056	0.539	0.747	-0.182	-1.048	0.000
162	A	167	LEU	0	-0.013	-0.003	2.272	-2.916	-0.164	4.929	-2.258	-5.424	0.005
163	A	168	ASP	-1	-0.796	-0.909	1.979	34.407	37.741	10.302	-3.868	-9.768	0.016
164	A	169	PHE	0	-0.007	-0.012	2.330	-15.223	-9.762	5.822	-3.081	-8.202	-0.024
165	A	170	GLY	0	0.008	0.013	3.901	-0.183	0.423	0.007	-0.057	-0.555	0.000
166	A	171	LEU	0	-0.078	-0.027	4.714	-3.786	-3.482	-0.001	-0.007	-0.296	0.000
167	A	172	ALA	0	0.016	0.011	7.328	-2.220	-2.220	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.821	0.915	7.757	-24.101	-24.101	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.066	-0.026	5.849	1.400	1.400	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.031	0.006	10.271	-0.945	-0.945	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.823	-0.895	12.157	18.123	18.123	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.942	-0.980	13.758	18.112	18.112	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.930	-0.968	12.892	22.260	22.260	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.045	-0.025	15.490	-1.414	-1.414	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.101	-0.050	17.984	-1.343	-1.343	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.002	0.015	18.430	-0.756	-0.756	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.062	-0.031	13.905	-0.034	-0.034	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.067	0.018	18.174	-0.347	-0.347	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.031	0.014	16.882	0.898	0.898	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.002	0.006	13.124	0.756	0.756	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.887	0.924	14.499	-15.668	-15.668	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.066	-0.022	16.588	-0.139	-0.139	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.005	-0.031	12.686	-0.362	-0.362	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.953	1.001	11.131	-24.670	-24.670	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.042	0.026	13.599	-1.210	-1.210	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.004	-0.014	15.534	0.592	0.592	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.745	-0.867	16.100	17.130	17.130	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.009	-0.005	11.461	0.157	0.157	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.077	-0.022	15.558	0.345	0.345	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.053	-0.025	17.701	-0.663	-0.663	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.028	-0.006	16.372	-0.118	-0.118	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.019	0.019	17.719	-0.830	-0.830	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.067	-0.024	17.206	0.560	0.560	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.021	0.007	16.143	1.388	1.388	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.020	0.004	10.512	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.050	0.012	12.848	1.048	1.048	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.126	0.042	9.682	1.041	1.041	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.017	0.026	10.719	0.302	0.302	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.041	-0.026	9.990	-0.721	-0.721	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.700	-0.837	6.975	26.553	26.553	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.010	0.002	10.111	-0.499	-0.499	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.001	0.005	13.177	-1.073	-1.073	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.008	-0.019	10.909	-0.276	-0.276	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.006	0.003	10.642	-0.451	-0.451	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.045	0.026	12.965	-0.746	-0.746	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.084	-0.041	15.326	-0.686	-0.686	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.007	0.006	10.626	-0.481	-0.481	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.019	0.020	15.091	-0.495	-0.495	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.003	-0.011	17.341	-0.608	-0.608	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.835	-0.897	17.784	14.160	14.160	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.007	0.001	15.524	-0.472	-0.472	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.020	0.016	19.688	-0.548	-0.548	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.085	-0.042	22.813	-0.485	-0.485	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.001	-0.013	22.829	-0.391	-0.391	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.907	0.955	23.178	-10.282	-10.282	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.015	0.013	19.153	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.011	0.018	20.211	-0.456	-0.456	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.007	-0.020	19.711	-0.510	-0.510	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.035	0.013	21.170	0.670	0.670	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.007	0.002	22.264	-0.484	-0.484	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.035	-0.029	23.321	0.452	0.452	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.855	-0.935	22.366	12.919	12.919	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.063	-0.042	19.345	-0.391	-0.391	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.050	0.014	22.079	-0.069	-0.069	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.868	-0.924	25.626	11.388	11.388	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.048	0.017	19.795	-0.311	-0.311	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.004	-0.002	21.747	-0.193	-0.193	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.932	0.971	24.367	-11.092	-11.092	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.038	-0.010	24.589	-0.461	-0.461	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.018	0.016	20.118	-0.260	-0.260	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.018	-0.014	24.328	-0.349	-0.349	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.922	0.963	27.366	-10.207	-10.207	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.010	0.008	24.015	-0.366	-0.366	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.012	-0.012	23.560	-0.293	-0.293	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.051	-0.017	26.972	-0.270	-0.270	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.004	-0.006	28.264	0.476	0.476	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.020	-0.001	27.126	-0.101	-0.101	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.055	0.038	29.204	-0.341	-0.341	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.021	-0.006	31.197	0.170	0.170	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.908	-0.966	28.649	10.247	10.247	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.043	0.019	24.456	0.086	0.086	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.008	-0.001	28.116	0.261	0.261	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.927	0.961	30.686	-9.187	-9.187	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.765	0.862	24.301	-11.889	-11.889	0.000	0.000	0.000	0.000
245	A	250	ILE	0	0.000	0.015	26.382	0.512	0.512	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.025	0.012	27.584	-0.407	-0.407	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.008	0.004	29.082	-0.512	-0.512	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.786	-0.896	30.884	8.970	8.970	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.005	-0.001	31.813	-0.089	-0.089	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.002	0.000	28.402	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.862	0.923	30.453	-9.716	-9.716	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.005	0.017	32.351	-0.138	-0.138	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.022	-0.008	28.322	-0.208	-0.208	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.047	0.009	27.918	-0.031	-0.031	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.080	-0.049	31.231	-0.245	-0.245	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.012	0.005	34.071	-0.349	-0.349	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.076	-0.037	29.182	-0.066	-0.066	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.027	-0.007	31.273	0.180	0.180	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.021	-0.017	33.800	-0.372	-0.372	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.030	-0.005	36.095	-0.309	-0.309	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.008	0.000	35.672	0.211	0.211	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.976	1.002	30.209	-9.405	-9.405	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.029	0.009	29.018	-0.228	-0.228	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.027	-0.028	32.432	0.107	0.107	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.075	0.027	23.552	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.074	0.020	28.797	0.170	0.170	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.044	-0.019	30.453	-0.135	-0.135	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.029	-0.007	25.586	-0.095	-0.095	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.026	-0.003	23.211	0.168	0.168	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.018	0.008	28.176	-0.201	-0.201	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.044	-0.023	30.781	0.061	0.061	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.011	0.012	26.651	0.012	0.012	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.032	0.007	26.137	-0.392	-0.392	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.026	-0.001	27.198	0.251	0.251	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.003	0.006	25.489	0.146	0.146	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.057	0.033	22.953	0.301	0.301	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.035	-0.025	23.118	0.359	0.359	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.780	-0.861	25.074	10.023	10.023	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.007	0.006	18.212	0.243	0.243	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.016	-0.010	19.376	0.460	0.460	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.987	-0.991	21.538	10.054	10.054	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.834	0.907	21.844	-10.070	-10.070	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.020	0.002	15.573	0.423	0.423	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.044	-0.014	18.526	0.566	0.566	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.015	0.018	20.298	-0.560	-0.560	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.013	-0.011	20.664	0.602	0.602	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.827	-0.915	21.316	12.671	12.671	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.081	0.023	17.153	-0.038	-0.038	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.892	-0.923	18.615	13.467	13.467	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.807	0.907	20.857	-11.058	-11.058	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.688	0.844	15.642	-15.926	-15.926	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.011	0.011	17.484	-0.029	-0.029	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.024	-0.006	15.176	0.651	0.651	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.088	0.028	11.687	-0.447	-0.447	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.015	0.007	13.807	-0.420	-0.420	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.005	-0.008	16.213	-0.277	-0.277	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.006	-0.008	15.916	-0.487	-0.487	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.021	-0.006	13.621	-0.317	-0.317	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.034	0.036	17.618	-0.335	-0.335	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.104	-0.049	20.580	-0.412	-0.412	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.019	-0.006	22.453	0.009	0.009	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.096	-0.071	19.823	-0.061	-0.061	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.006	-0.004	17.185	0.105	0.105	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.006	0.008	21.423	0.032	0.032	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.061	-0.030	23.707	-0.131	-0.131	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.009	-0.018	19.090	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.108	-0.058	19.140	-0.154	-0.154	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.796	-0.899	19.689	9.763	9.763	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.098	-0.040	19.656	0.397	0.397	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.977	-0.985	20.086	10.086	10.086	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.898	-0.943	17.672	11.955	11.955	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.791	-0.866	14.838	12.625	12.625	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.013	0.018	12.547	0.142	0.142	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.030	-0.034	11.456	0.608	0.608	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.011	-0.012	8.296	-0.243	-0.243	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.905	-0.938	10.371	14.398	14.398	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.026	-0.009	10.747	1.196	1.196	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.006	-0.005	6.763	1.089	1.089	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.844	-0.896	10.649	19.384	19.384	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.076	0.027	9.732	1.479	1.479	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.063	-0.052	10.709	1.518	1.518	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.023	-0.018	9.210	0.580	0.580	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.770	-0.873	6.600	43.778	43.778	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.042	-0.001	8.583	0.387	0.387	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.826	0.922	11.350	-22.193	-22.193	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.918	-0.953	11.908	21.767	21.767	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.025	0.012	12.665	-1.325	-1.325	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.045	0.015	14.392	0.710	0.710	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.005	-0.004	13.278	0.873	0.873	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.883	-0.950	14.067	16.217	16.217	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.944	-0.960	15.299	16.553	16.553	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.004	-0.009	9.792	1.144	1.144	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.904	0.975	11.694	-15.995	-15.995	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.025	0.002	13.472	-0.442	-0.442	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.017	0.025	12.472	-0.142	-0.142	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.037	-0.042	9.748	0.973	0.973	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.005	-0.010	11.802	-0.432	-0.432	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.865	-0.933	15.242	15.055	15.055	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.880	-0.927	11.128	19.127	19.127	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.014	-0.003	12.336	-0.071	-0.071	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.042	-0.023	14.330	-0.616	-0.616	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.055	-0.019	16.253	-0.511	-0.511	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.042	-0.008	11.580	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.017	-0.007	15.423	-0.772	-0.772	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.082	-0.038	14.386	0.450	0.450	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.917	-0.951	12.517	12.777	12.777	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:362:Z83)