FMO DATABASE

FMODB ID: P992P

Calculation Name: 3GCV-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1h-pyrazol-5-yl]urea

ligand 3-letter code: SS6

PDB ID: 3GCV

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	-5769908.374686
FMO2-HF: Nuclear repulsion	5629327.212289
FMO2-HF: Total energy	-140581.162397
FMO2-MP2: Total energy	-140991.905117

3D Structure

Snapshot

Ligand structure

SS6

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.
-153.086	-97.614	92.198	-41.484	-106.183	0.004

Interactive mode: IFIE and PIEDA for fragment #347(A:361:SS6)

Summations of interaction energy for fragment #347(A:361:SS6)

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.
-153.086	-97.614	92.198	-41.484	-106.183	-0.004

Interaction energy analysis for fragmet #347(A:361:SS6)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.003

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	0.902	15.745	0.075	0.075	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.095	0.066	18.902	-0.043	-0.043	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.009	0.007	13.657	0.042	0.042	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.048	-0.041	14.947	-0.019	-0.019	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.978	0.980	16.932	0.224	0.224	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.041	0.019	15.323	0.051	0.051	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.863	-0.917	17.103	-0.333	-0.333	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.012	-0.001	12.113	0.023	0.023	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.017	0.009	10.647	0.005	0.005	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.825	0.899	14.553	0.269	0.269	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.008	0.011	12.924	-0.079	-0.079	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.002	0.001	15.714	0.074	0.074	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.025	0.007	7.358	-0.117	-0.117	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.950	-0.987	13.593	-0.184	-0.184	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.010	0.007	10.781	-0.069	-0.069	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.019	-0.005	11.922	0.024	0.024	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.841	-0.935	14.569	0.135	0.135	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.801	0.902	13.286	-0.359	-0.359	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.048	-0.053	10.062	0.125	0.125	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.014	0.013	13.316	-0.113	-0.113	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.032	-0.036	13.126	0.186	0.186	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.024	0.019	10.295	0.106	0.106	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.039	-0.018	9.164	-0.296	-0.296	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.012	-0.010	7.740	0.378	0.378	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.002	0.008	3.021	-1.979	-0.279	0.493	-0.595	-1.598	0.006
26	A	31	GLY	0	0.072	0.034	3.497	-3.046	-2.160	0.029	-0.355	-0.560	0.000
27	A	32	SER	0	-0.008	-0.022	4.694	0.442	0.516	-0.001	-0.015	-0.058	0.000
28	A	33	GLY	0	0.036	0.044	7.747	-0.062	-0.062	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.055	-0.027	4.198	-0.149	0.047	0.000	-0.021	-0.175	0.000
30	A	35	TYR	0	0.001	-0.010	5.715	-0.528	-0.528	0.000	0.000	0.000	0.000
31	A	36	GLY	0	-0.031	-0.026	7.211	0.278	0.278	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.038	0.013	6.235	-0.175	-0.175	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.032	0.004	2.299	-3.919	-0.954	2.447	-1.224	-4.188	0.012
34	A	39	CYS	0	-0.049	0.000	5.440	-0.657	-0.657	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.051	0.030	5.389	0.883	0.883	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.019	-0.009	6.511	-0.789	-0.789	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.004	0.007	9.400	0.279	0.279	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.732	-0.846	11.032	0.459	0.459	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.027	-0.033	12.781	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.896	0.959	15.745	-0.292	-0.292	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.013	-0.018	12.713	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.001	0.012	15.113	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.016	0.016	9.715	0.052	0.052	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.958	0.978	7.629	-1.273	-1.273	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.023	0.014	5.654	0.294	0.294	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.005	-0.005	2.655	-2.179	-0.597	4.501	-1.825	-4.259	0.013
47	A	52	VAL	0	-0.007	-0.007	3.982	-2.649	-1.959	0.005	-0.151	-0.544	0.000
48	A	53	LYS	1	0.841	0.897	2.634	6.187	12.454	2.790	-2.984	-6.073	0.035
49	A	54	LYS	1	0.853	0.937	4.475	-0.601	-0.394	0.001	-0.040	-0.168	0.000
50	A	55	LEU	0	-0.010	-0.006	5.270	0.028	0.028	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.009	-0.002	8.679	0.493	0.493	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.893	0.945	10.441	0.704	0.704	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.053	0.050	9.546	0.035	0.035	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.063	0.009	10.315	0.057	0.057	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.062	0.030	12.828	0.085	0.085	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.014	0.014	11.543	0.075	0.075	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.101	0.044	11.851	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.003	0.004	8.148	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.108	-0.072	7.411	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.031	0.048	7.605	-0.197	-0.197	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.874	0.950	6.455	-0.256	-0.256	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.933	0.959	2.218	0.271	1.172	1.287	-0.452	-1.736	0.002
63	A	68	THR	0	-0.011	-0.025	3.068	-2.288	-0.878	0.126	-0.718	-0.818	-0.007
64	A	69	TYR	0	-0.001	0.009	5.657	-0.419	-0.419	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.938	0.956	2.569	-2.919	-1.753	0.803	-0.410	-1.559	0.000
66	A	71	GLU	-1	-0.761	-0.843	1.881	-46.519	-44.901	18.689	-7.654	-12.653	-0.071
67	A	72	LEU	0	-0.013	-0.008	3.377	-0.389	-0.624	0.107	0.650	-0.521	0.000
68	A	73	ARG	1	0.880	0.919	6.664	0.662	0.662	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.026	0.019	2.380	-2.057	-0.011	1.495	-0.653	-2.888	-0.001
70	A	75	LEU	0	0.002	-0.023	2.527	-3.509	-0.660	3.807	-1.142	-5.515	0.006
71	A	76	LYS	1	0.765	0.890	5.422	1.153	1.153	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.099	-0.069	7.433	0.166	0.166	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.088	-0.012	2.787	-0.886	0.047	0.489	-0.199	-1.223	0.000
74	A	79	LYS	1	0.916	0.945	6.161	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.115	0.062	7.105	0.017	0.017	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.817	-0.907	8.546	1.020	1.020	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.014	-0.011	8.536	0.071	0.071	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.025	-0.001	2.686	-0.590	-0.111	1.082	-0.230	-1.331	-0.001
79	A	84	ILE	0	-0.059	-0.020	2.376	-4.154	-1.127	2.031	-1.200	-3.858	0.008
80	A	85	GLY	0	0.066	0.037	4.313	-1.295	-1.049	0.000	-0.030	-0.216	0.000
81	A	86	LEU	0	-0.078	-0.047	4.232	0.406	0.647	0.000	-0.015	-0.225	0.000
82	A	87	LEU	0	-0.024	-0.013	6.413	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.822	-0.897	6.848	-0.155	-0.155	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.009	0.004	6.500	-0.494	-0.494	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.021	-0.004	8.448	0.220	0.220	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.002	-0.034	10.422	-0.142	-0.142	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.004	-0.003	13.208	0.065	0.065	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.054	0.000	16.224	0.049	0.049	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.940	0.968	18.459	0.177	0.177	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.013	-0.002	21.219	0.017	0.017	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.082	0.037	17.510	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.908	-0.970	19.859	-0.287	-0.287	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.947	-0.966	20.683	-0.273	-0.273	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.054	-0.025	12.971	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.079	-0.055	16.314	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.933	-0.956	12.669	-0.813	-0.813	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.025	0.010	7.840	0.094	0.094	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.003	-0.002	6.880	-0.087	-0.087	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.005	0.006	2.749	-1.859	-0.215	0.544	-0.559	-1.629	0.002
100	A	105	VAL	0	0.001	0.006	3.082	-1.615	-0.222	0.128	-0.654	-0.867	-0.008
101	A	106	THR	0	0.038	0.026	2.383	-9.565	-6.779	5.475	-2.450	-5.812	0.004
102	A	107	HIS	0	0.109	0.047	4.317	-0.406	0.090	0.000	-0.087	-0.409	0.000
103	A	108	LEU	0	-0.094	-0.039	2.192	-8.402	-5.044	5.377	-3.115	-5.619	-0.008
104	A	109	MET	0	-0.002	-0.001	2.087	-10.941	-11.754	9.487	-2.921	-5.753	0.026
105	A	110	GLY	0	-0.011	-0.012	2.870	-5.471	-3.222	0.232	-0.999	-1.482	-0.011
106	A	111	ALA	0	0.016	0.015	5.446	-0.456	-0.456	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.740	-0.851	7.892	-0.215	-0.215	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.007	-0.013	9.368	-0.133	-0.133	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.022	-0.027	11.846	0.111	0.111	0.000	0.000	0.000	0.000
110	A	115	ASN	0	0.028	0.003	9.398	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.016	0.023	13.009	0.004	0.004	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.038	-0.019	15.598	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.834	0.918	15.944	0.259	0.259	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.033	-0.001	16.512	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.021	-0.005	17.963	0.034	0.034	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.925	0.962	21.326	-0.089	-0.089	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.018	0.012	19.137	0.007	0.007	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.005	0.006	23.493	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.729	-0.852	23.530	0.277	0.277	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.868	-0.888	22.737	0.376	0.376	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.045	0.011	18.037	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.019	-0.015	18.870	0.051	0.051	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.028	-0.022	17.870	0.059	0.059	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.073	0.054	17.326	0.032	0.032	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.001	-0.003	14.621	0.079	0.079	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.035	-0.039	13.157	0.084	0.084	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.041	-0.046	13.305	0.059	0.059	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.026	-0.003	11.542	0.124	0.124	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.034	-0.005	8.230	0.087	0.087	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.024	-0.016	8.642	0.028	0.028	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.836	0.919	10.859	-0.704	-0.704	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.043	0.014	7.108	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.039	-0.031	5.672	-0.110	-0.110	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.876	0.944	7.452	-0.447	-0.447	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.013	0.019	5.541	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.005	-0.004	2.587	-1.713	-0.311	1.025	-0.320	-2.106	-0.003
137	A	142	HIS	0	-0.106	-0.075	5.477	0.005	0.005	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.051	-0.015	7.951	-0.049	-0.049	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.014	0.005	7.066	-0.062	-0.062	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.905	-0.941	9.115	0.526	0.526	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.069	-0.013	2.863	-0.436	0.208	0.155	-0.113	-0.686	0.000
142	A	147	ILE	0	-0.031	-0.030	6.051	-0.178	-0.178	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.033	-0.012	2.387	-1.369	-0.096	1.900	-0.725	-2.448	0.001
144	A	149	ARG	1	0.906	0.938	4.161	-1.694	-1.564	0.000	0.000	-0.130	0.000
145	A	150	ASP	-1	-0.887	-0.929	6.266	-0.570	-0.570	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.066	0.038	5.515	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.885	0.944	7.816	0.436	0.436	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.066	0.021	9.241	0.182	0.182	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.019	0.010	8.647	0.305	0.305	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.029	-0.016	5.467	-1.003	-1.003	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.028	-0.010	5.925	1.105	1.105	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.048	0.026	6.378	-0.475	-0.475	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.009	-0.004	8.386	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.074	-0.040	9.815	-0.180	-0.180	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.915	-0.980	10.977	0.940	0.940	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.952	-0.966	13.646	0.491	0.491	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.083	-0.030	14.923	-0.068	-0.068	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.832	-0.883	12.372	1.063	1.063	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.041	-0.013	8.549	0.192	0.192	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.845	0.925	6.538	-2.036	-2.036	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.004	-0.009	2.389	-0.294	-0.118	1.398	-0.259	-1.315	-0.001
162	A	167	LEU	0	-0.049	-0.030	2.034	-4.244	-1.413	6.660	-3.520	-5.972	0.009
163	A	168	ASP	-1	-0.883	-0.928	1.966	-20.706	-18.916	11.069	-3.063	-9.796	0.002
164	A	169	PHE	0	0.021	-0.011	2.375	-12.539	-7.065	6.873	-2.785	-9.561	-0.020
165	A	170	GLY	0	-0.063	-0.027	3.772	-3.243	-2.631	0.002	-0.187	-0.426	-0.001
166	A	171	LEU	0	-0.059	-0.045	4.778	1.325	1.426	-0.001	-0.021	-0.079	0.000
167	A	172	ALA	0	0.034	0.010	2.395	-1.216	-0.535	1.680	-0.668	-1.693	0.002
168	A	173	ARG	1	0.792	0.879	3.380	2.570	2.567	0.013	0.225	-0.234	0.000
169	A	174	HIS	0	-0.023	-0.022	5.235	0.197	0.197	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.007	-0.033	6.873	0.729	0.729	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.857	-0.967	8.932	-1.279	-1.279	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.826	-0.884	8.979	-1.539	-1.539	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.852	-0.911	10.813	-0.374	-0.374	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.086	0.002	12.646	0.240	0.240	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.090	-0.039	14.778	0.087	0.087	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.008	0.006	14.675	0.086	0.086	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.066	-0.042	13.562	-0.089	-0.089	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.045	0.033	11.806	0.155	0.155	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.069	-0.028	13.558	-0.110	-0.110	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.032	-0.001	11.530	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.794	0.888	13.957	0.404	0.404	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.020	-0.018	16.683	0.026	0.026	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.012	-0.044	12.873	0.008	0.008	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.887	0.974	10.321	-0.271	-0.271	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.046	0.025	14.157	-0.048	-0.048	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.041	0.010	16.117	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.771	-0.865	16.499	0.318	0.318	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.034	0.010	12.096	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.108	-0.038	16.449	-0.068	-0.068	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.039	-0.017	19.140	-0.041	-0.041	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.077	-0.033	17.761	0.007	0.007	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.007	0.005	18.521	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.015	-0.011	17.017	0.030	0.030	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.011	0.021	15.445	0.040	0.040	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.005	-0.007	12.760	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.024	0.014	13.747	0.030	0.030	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.116	0.031	9.751	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.008	0.002	10.692	0.065	0.065	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.049	-0.033	10.269	-0.044	-0.044	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.729	-0.851	7.080	1.445	1.445	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.017	0.010	10.276	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.030	0.001	13.160	-0.062	-0.062	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.027	-0.042	10.908	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.027	0.012	10.583	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.057	0.034	13.031	-0.047	-0.047	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.094	-0.045	15.560	-0.059	-0.059	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.000	0.007	11.059	-0.054	-0.054	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.002	0.021	15.460	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.001	-0.011	17.427	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.844	-0.893	17.730	0.004	0.004	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.001	-0.001	15.691	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.036	-0.004	19.894	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.101	-0.048	22.997	-0.032	-0.032	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.006	0.009	22.839	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.908	0.950	22.681	-0.056	-0.056	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.022	0.014	19.055	0.020	0.020	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.005	0.018	20.229	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.018	-0.021	19.843	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.048	0.017	21.040	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.022	0.026	22.037	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.026	-0.021	22.747	-0.042	-0.042	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.824	-0.896	23.068	-0.164	-0.164	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.074	-0.004	18.061	0.017	0.017	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.008	0.007	22.731	0.035	0.035	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.878	-0.947	25.809	-0.069	-0.069	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.021	-0.005	19.876	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.002	-0.003	22.200	0.028	0.028	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.921	0.972	24.453	0.066	0.066	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.039	-0.018	24.644	0.013	0.013	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.015	0.015	20.321	0.013	0.013	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.004	-0.011	24.482	0.012	0.012	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.923	0.979	27.498	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.010	0.000	23.924	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.004	-0.014	23.762	0.006	0.006	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.011	0.013	27.155	0.004	0.004	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.023	-0.015	28.657	0.005	0.005	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.005	0.002	27.667	0.006	0.006	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.033	0.017	29.595	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.020	-0.004	31.537	0.002	0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.896	-0.962	30.846	0.093	0.093	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.010	0.004	25.011	0.003	0.003	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.003	-0.011	28.050	0.002	0.002	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.902	0.963	30.338	-0.079	-0.079	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.934	0.977	24.322	-0.182	-0.182	0.000	0.000	0.000	0.000
245	A	250	ILE	0	0.009	0.024	25.821	0.006	0.006	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.000	-0.009	26.930	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.032	0.022	28.170	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.862	-0.939	29.769	0.013	0.013	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.010	0.012	31.364	0.002	0.002	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.028	0.014	28.217	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.915	0.964	30.184	-0.048	-0.048	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.042	-0.028	31.993	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.029	0.020	29.350	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.002	-0.014	27.348	0.000	0.000	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.058	-0.048	31.449	0.006	0.006	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.072	-0.024	34.817	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.030	0.002	30.163	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.034	-0.017	34.660	0.003	0.003	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.080	0.025	34.869	0.004	0.004	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.066	-0.017	31.971	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.014	0.014	33.216	0.008	0.008	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.847	0.935	27.518	-0.136	-0.136	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.045	-0.004	29.737	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.023	0.004	30.310	0.012	0.012	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.045	0.012	23.408	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.034	0.025	28.722	0.002	0.002	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.043	-0.028	30.999	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.029	-0.007	27.911	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.041	-0.022	24.001	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.012	-0.002	28.651	0.009	0.009	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.009	-0.008	30.721	0.000	0.000	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.014	0.010	26.015	0.008	0.008	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.013	-0.012	25.907	-0.019	-0.019	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.032	0.009	26.933	0.008	0.008	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.010	0.004	25.360	0.001	0.001	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.052	0.027	22.687	0.015	0.015	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.018	-0.018	22.925	0.009	0.009	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.835	-0.906	25.054	0.215	0.215	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.016	0.009	17.965	0.004	0.004	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.019	-0.009	19.848	0.014	0.014	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.880	-0.945	21.565	0.158	0.158	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.857	0.937	21.471	-0.233	-0.233	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.002	0.021	15.347	0.017	0.017	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.028	-0.008	18.430	0.010	0.010	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.006	0.016	20.659	-0.037	-0.037	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.007	-0.014	20.957	0.021	0.021	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.905	-0.963	21.644	0.220	0.220	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.034	0.014	17.353	0.017	0.017	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.915	-0.961	18.472	0.282	0.282	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.849	0.917	20.664	-0.180	-0.180	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.683	0.834	16.049	-0.362	-0.362	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.017	0.011	17.368	0.001	0.001	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.053	0.008	14.802	0.035	0.035	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.068	0.024	11.486	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.016	0.011	13.531	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.007	-0.010	15.707	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.010	-0.015	15.540	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.012	-0.009	13.372	-0.015	-0.015	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.025	0.037	17.354	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.113	-0.055	20.272	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.026	-0.003	22.132	0.008	0.008	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.112	-0.098	19.856	0.001	0.001	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.029	0.004	17.020	0.012	0.012	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.027	-0.009	21.302	0.011	0.011	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.028	-0.016	23.727	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.060	-0.074	18.862	0.020	0.020	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.129	-0.066	18.943	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.787	-0.894	19.479	0.323	0.323	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.090	-0.037	19.050	0.022	0.022	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.996	-0.988	19.731	0.269	0.269	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.881	-0.942	16.824	0.508	0.508	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.788	-0.847	14.273	0.493	0.493	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.007	0.003	12.121	-0.029	-0.029	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.036	-0.035	10.975	0.039	0.039	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.007	-0.006	8.389	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.823	-0.880	10.165	0.057	0.057	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.007	-0.025	12.248	0.007	0.007	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.084	-0.023	11.460	-0.016	-0.016	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.842	-0.915	11.684	0.189	0.189	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.060	0.017	7.017	-0.242	-0.242	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.018	-0.004	7.345	0.147	0.147	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.032	-0.028	7.007	-0.067	-0.067	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.979	-0.985	8.144	0.570	0.570	0.000	0.000	0.000	0.000
324	A	329	SER	0	0.007	-0.001	8.773	-0.095	-0.095	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.899	0.971	11.103	-0.021	-0.021	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.886	-0.951	11.781	-0.018	-0.018	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.034	-0.023	12.559	0.001	0.001	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.036	0.019	14.781	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.028	-0.023	13.802	-0.029	-0.029	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.888	-0.961	14.033	-0.424	-0.424	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.875	-0.940	15.673	-0.207	-0.207	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.018	-0.008	9.520	-0.016	-0.016	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.944	1.001	11.400	0.392	0.392	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.041	0.013	13.321	-0.034	-0.034	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.002	0.019	12.070	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.051	-0.055	9.462	-0.119	-0.119	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.017	-0.004	11.456	-0.071	-0.071	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.858	-0.927	14.948	-0.330	-0.330	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.927	-0.945	10.809	-0.522	-0.522	0.000	0.000	0.000	0.000
340	A	345	VAL	0	0.008	-0.011	11.152	-0.021	-0.021	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.053	-0.014	13.117	0.087	0.087	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.057	-0.037	16.052	0.053	0.053	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.030	-0.004	9.987	0.001	0.001	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.025	-0.010	13.986	0.055	0.055	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.080	-0.039	12.626	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.931	-0.953	11.494	0.409	0.409	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:SS6)