FMO DATABASE

FMODB ID: P3RLX

Calculation Name: 3HP5-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6h-pyrimido[1,6-b]pyridazin-6-one

ligand 3-letter code: 52P

PDB ID: 3HP5

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	-5817155.753472
FMO2-HF: Nuclear repulsion	5675721.557919
FMO2-HF: Total energy	-141434.195553
FMO2-MP2: Total energy	-141843.498681

3D Structure

Snapshot

Ligand structure

52P

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.
-81.332	-52.866	63.048	-26.804	-64.712	-0.070

Interactive mode: IFIE and PIEDA for fragment #347(A:401:52P)

Summations of interaction energy for fragment #347(A:401:52P)

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.
-81.332	-52.866	63.048	-26.804	-64.712	0.07

Interaction energy analysis for fragmet #347(A:401:52P)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.053

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	0.879	0.915	15.401	-0.064	-0.064	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.092	0.057	18.225	-0.057	-0.057	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.010	0.020	13.244	0.056	0.056	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.065	-0.060	13.689	-0.014	-0.014	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.992	0.996	15.940	0.114	0.114	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.018	0.004	14.645	0.094	0.094	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.926	-0.966	15.989	-0.259	-0.259	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.012	-0.012	11.791	0.057	0.057	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.006	-0.006	12.021	0.034	0.034	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.957	0.990	15.053	0.406	0.406	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.058	-0.023	11.611	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.009	-0.005	14.663	0.078	0.078	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.016	0.004	6.205	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.944	-0.984	12.854	-0.118	-0.118	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.021	0.014	9.346	-0.101	-0.101	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.037	-0.021	11.100	0.066	0.066	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.890	-0.959	13.495	0.433	0.433	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.906	0.972	11.475	-0.551	-0.551	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.053	-0.027	8.526	0.190	0.190	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.012	0.027	11.892	-0.138	-0.138	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.007	-0.013	12.267	0.115	0.115	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.007	0.008	9.668	0.293	0.293	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.026	-0.007	7.908	-0.447	-0.447	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.020	0.004	7.194	0.561	0.561	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.025	0.024	2.963	-2.334	-0.415	1.446	-0.646	-2.719	0.006
26	A	31	GLY	0	0.025	-0.005	4.904	-0.339	-0.339	0.000	0.000	0.000	0.000
27	A	32	SER	0	0.006	0.015	3.488	-2.242	-1.682	0.007	-0.139	-0.428	0.000
28	A	33	GLY	0	0.066	0.032	5.587	0.884	0.884	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.020	-0.010	8.324	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.030	-0.015	7.670	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.067	0.029	9.016	0.251	0.251	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.032	-0.005	7.400	0.130	0.130	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.002	-0.007	2.607	-3.325	-0.613	2.845	-1.330	-4.226	0.011
34	A	39	CYS	0	-0.050	0.002	5.142	-0.723	-0.723	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.019	0.013	4.233	0.384	0.635	0.003	-0.051	-0.204	0.000
36	A	41	ALA	0	-0.008	0.000	5.778	-1.140	-1.083	-0.001	-0.003	-0.052	0.000
37	A	42	PHE	0	-0.040	-0.024	8.970	0.721	0.721	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.762	-0.874	9.907	0.736	0.736	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.036	-0.055	11.805	0.013	0.013	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.894	0.963	14.130	-0.555	-0.555	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.014	-0.027	12.021	0.043	0.043	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.010	0.006	14.860	0.034	0.034	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.021	0.020	10.569	0.252	0.252	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.945	0.962	7.534	-4.166	-4.166	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.032	0.020	5.648	0.928	0.928	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.001	0.007	2.656	-2.434	0.745	2.064	-1.748	-3.495	0.009
47	A	52	VAL	0	0.020	-0.003	2.383	-10.022	-7.282	2.071	-1.814	-2.998	-0.019
48	A	53	LYS	1	0.870	0.925	2.539	0.601	4.736	3.639	-1.929	-5.846	0.011
49	A	54	LYS	1	0.881	0.954	3.992	-0.655	-0.267	0.013	-0.079	-0.321	0.001
50	A	55	LEU	0	-0.020	-0.007	7.359	0.003	0.003	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.003	0.001	9.567	0.137	0.137	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.915	0.946	12.377	0.591	0.591	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.071	0.052	12.684	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.071	0.015	14.376	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.045	-0.016	17.574	0.079	0.079	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.005	-0.013	18.984	0.036	0.036	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.070	0.039	19.161	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.026	0.018	16.829	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.016	-0.020	14.419	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.009	0.033	14.336	-0.102	-0.102	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.847	0.920	14.912	0.663	0.663	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.819	0.925	11.307	1.265	1.265	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.015	-0.022	10.460	-0.261	-0.261	0.000	0.000	0.000	0.000
64	A	69	TYR	0	-0.003	0.002	10.108	-0.174	-0.174	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.798	0.882	10.788	1.226	1.226	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.828	-0.916	4.307	-4.953	-4.662	0.000	-0.024	-0.268	0.000
67	A	72	LEU	0	-0.012	-0.006	6.585	-0.439	-0.439	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.896	0.948	7.996	0.894	0.894	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.017	-0.004	7.881	0.108	0.108	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.015	-0.014	2.555	-1.587	-0.427	0.864	-0.429	-1.594	-0.003
71	A	76	LYS	1	0.788	0.878	5.995	1.132	1.132	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.040	-0.008	9.074	0.183	0.183	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.068	-0.016	7.799	0.277	0.277	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.936	0.967	9.111	0.196	0.196	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.099	0.045	11.065	0.138	0.138	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.850	-0.928	11.241	1.282	1.282	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.018	0.013	10.584	0.368	0.368	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.015	-0.012	8.036	-0.234	-0.234	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.064	-0.019	2.901	-1.557	0.150	0.416	-0.385	-1.737	0.001
80	A	85	GLY	0	0.106	0.051	5.708	-0.789	-0.789	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.080	-0.032	2.747	-1.154	-0.156	0.298	-0.418	-0.879	0.004
82	A	87	LEU	0	0.008	0.001	4.894	0.057	0.197	-0.001	-0.006	-0.133	0.000
83	A	88	ASP	-1	-0.867	-0.925	5.570	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.002	0.003	5.410	-0.345	-0.332	-0.001	-0.005	-0.008	0.000
85	A	90	PHE	0	-0.022	-0.003	7.633	0.176	0.176	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.007	-0.015	10.177	-0.108	-0.108	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.012	-0.010	13.042	0.054	0.054	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.025	0.021	15.772	0.039	0.039	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.949	0.969	17.911	0.100	0.100	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.000	-0.006	20.630	0.015	0.015	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.063	0.035	19.844	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.923	-0.975	21.064	-0.277	-0.277	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.951	-0.977	20.846	-0.230	-0.230	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.073	-0.032	13.336	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.035	-0.044	17.328	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.907	-0.943	12.872	-0.576	-0.576	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.014	0.001	7.944	0.055	0.055	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.025	0.011	6.972	0.016	0.016	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.012	0.014	2.646	-2.101	0.014	0.865	-0.984	-1.996	0.008
100	A	105	VAL	0	0.003	0.003	2.458	-5.806	-3.500	1.907	-1.495	-2.718	-0.009
101	A	106	THR	0	-0.008	-0.006	2.459	-2.212	1.035	3.917	-1.624	-5.540	0.004
102	A	107	HIS	0	0.080	0.031	4.205	0.293	0.677	0.003	-0.045	-0.342	0.000
103	A	108	LEU	0	-0.087	-0.030	2.947	-2.912	0.908	1.346	-1.411	-3.755	0.010
104	A	109	MET	0	-0.014	-0.009	2.076	-8.754	-9.917	7.615	-2.041	-4.411	0.029
105	A	110	GLY	0	0.019	-0.021	1.619	-7.323	-21.897	23.911	-6.021	-3.316	0.029
106	A	111	ALA	0	-0.038	-0.008	2.714	-11.579	-9.361	2.299	-1.032	-3.485	0.002
107	A	112	ASP	-1	-0.824	-0.909	2.329	-8.061	-5.557	4.195	-1.298	-5.401	-0.023
108	A	113	LEU	0	0.073	0.022	3.597	0.393	0.539	0.043	0.114	-0.303	0.000
109	A	114	ASN	0	0.009	0.004	6.227	0.777	0.777	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.076	-0.040	3.510	-3.062	-2.253	0.018	-0.238	-0.589	-0.002
111	A	116	ILE	0	0.007	0.025	6.822	0.385	0.385	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.024	0.003	9.510	0.020	0.020	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.860	0.932	10.599	1.511	1.511	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.057	-0.041	12.396	0.020	0.020	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.010	0.024	13.125	0.088	0.088	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.888	0.951	15.762	-0.048	-0.048	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.005	0.011	13.569	0.075	0.075	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.025	-0.042	17.874	-0.079	-0.079	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.736	-0.889	20.021	0.281	0.281	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.834	-0.908	21.668	0.485	0.485	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.018	0.031	16.574	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.018	-0.009	16.728	0.076	0.076	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.034	-0.017	17.653	0.050	0.050	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.046	0.033	13.984	-0.095	-0.095	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.014	-0.009	12.054	0.037	0.037	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.011	-0.023	13.969	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.041	-0.050	16.063	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.037	0.004	12.695	0.218	0.218	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.036	-0.005	11.483	-0.098	-0.098	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.016	-0.017	13.761	-0.183	-0.183	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.850	0.936	15.845	-0.957	-0.957	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.016	0.004	13.784	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.047	-0.034	14.288	-0.203	-0.203	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.877	0.938	16.129	-0.206	-0.206	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.049	0.042	12.080	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.022	0.020	11.203	-0.096	-0.096	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.113	-0.087	14.474	0.020	0.020	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.058	-0.033	17.621	0.019	0.019	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.031	0.020	15.064	0.021	0.021	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.936	-0.969	17.138	-0.473	-0.473	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.031	0.005	11.980	-0.081	-0.081	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.037	-0.027	15.755	0.082	0.082	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.025	-0.020	8.819	0.084	0.084	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.888	0.923	12.723	0.829	0.829	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.850	-0.945	11.598	-1.658	-1.658	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.020	0.027	10.951	-0.200	-0.200	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.842	0.910	9.179	2.492	2.492	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.034	0.012	8.550	-0.094	-0.094	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.015	-0.014	5.107	0.278	0.278	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.068	-0.004	4.365	-0.880	-0.462	0.009	-0.079	-0.348	0.000
151	A	156	LEU	0	0.001	0.007	5.483	0.139	0.243	-0.001	-0.015	-0.089	0.000
152	A	157	ALA	0	0.017	0.008	3.088	-3.185	-1.251	1.272	-0.821	-2.386	0.005
153	A	158	VAL	0	-0.039	-0.029	4.019	-0.803	-0.837	0.037	0.366	-0.369	0.000
154	A	159	ASN	0	-0.006	0.007	5.622	1.229	1.229	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.941	-0.991	6.740	4.441	4.441	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.889	-0.930	10.105	1.803	1.803	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.122	-0.069	10.622	-0.648	-0.648	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.854	-0.908	9.639	2.997	2.997	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.030	-0.020	8.216	1.218	1.218	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.854	0.905	5.638	-4.182	-4.182	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.015	0.006	6.677	-0.068	-0.068	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.017	-0.013	2.964	-3.267	-0.772	1.901	-0.813	-3.583	-0.002
163	A	168	ASP	-1	-0.808	-0.914	3.987	-5.839	-5.099	0.008	-0.154	-0.593	-0.001
164	A	169	PHE	0	-0.003	-0.002	5.949	0.381	0.381	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.070	0.069	9.045	0.173	0.173	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.030	-0.028	9.958	-0.252	-0.252	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.024	-0.004	8.323	0.190	0.190	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.765	0.853	3.447	4.158	4.905	0.040	-0.207	-0.580	-0.001
169	A	174	HIS	0	0.012	-0.001	8.112	0.556	0.556	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.015	0.009	11.248	-0.051	-0.051	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.924	-0.939	12.502	-1.392	-1.392	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.724	-0.853	7.947	-2.732	-2.732	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.855	-0.899	10.348	-1.349	-1.349	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.099	-0.049	13.037	0.231	0.231	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.023	-0.046	9.723	0.002	0.002	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.015	-0.002	8.030	-0.373	-0.373	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.049	-0.053	5.987	0.736	0.736	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.020	0.009	8.855	-0.095	-0.095	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.005	0.008	11.428	-0.057	-0.057	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.042	0.005	12.817	0.165	0.165	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.867	0.942	14.647	0.930	0.930	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.041	-0.021	14.572	0.047	0.047	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.031	-0.042	13.374	0.017	0.017	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.844	0.924	15.947	1.133	1.133	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.030	0.017	18.887	0.060	0.060	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.011	0.009	22.006	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.765	-0.889	24.614	-0.441	-0.441	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.014	0.001	19.573	0.004	0.004	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.075	-0.022	20.924	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.044	-0.037	25.129	0.017	0.017	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.052	-0.004	25.435	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.013	0.000	26.742	0.017	0.017	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.012	-0.019	24.997	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.019	-0.009	25.333	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.006	0.026	19.341	0.003	0.003	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.086	0.067	23.217	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.068	0.006	19.177	0.004	0.004	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.006	-0.022	20.032	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.027	-0.013	18.512	0.017	0.017	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.741	-0.852	16.128	-0.850	-0.850	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.007	0.000	17.370	0.030	0.030	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.016	-0.003	19.685	0.062	0.062	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.009	-0.003	14.960	0.013	0.013	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.009	0.008	14.869	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.052	0.023	16.447	0.066	0.066	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.105	-0.054	17.302	0.025	0.025	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.014	0.001	11.520	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.014	0.017	15.149	0.051	0.051	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.003	0.000	17.567	0.033	0.033	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.850	-0.890	13.982	-0.757	-0.757	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.016	0.003	12.543	0.005	0.005	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.018	0.018	16.458	0.050	0.050	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.085	-0.055	19.774	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.044	-0.023	17.143	0.013	0.013	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.893	0.941	18.091	0.218	0.218	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.023	0.021	15.877	0.030	0.030	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.015	0.017	18.123	0.036	0.036	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.009	-0.031	20.036	0.037	0.037	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.044	0.015	19.582	-0.063	-0.063	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.004	0.016	20.595	0.028	0.028	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.008	-0.028	21.501	-0.064	-0.064	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.879	-0.939	23.769	-0.535	-0.535	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.035	-0.003	21.717	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.015	0.002	25.595	0.026	0.026	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.864	-0.946	25.944	-0.430	-0.430	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.032	0.013	20.912	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.045	0.016	24.787	0.027	0.027	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.935	0.972	27.540	0.370	0.370	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.069	-0.017	23.617	0.035	0.035	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.020	0.022	23.279	0.023	0.023	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.019	-0.022	26.809	0.030	0.030	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.883	0.958	29.758	0.341	0.341	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.024	0.032	25.685	0.020	0.020	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.005	-0.009	27.207	0.026	0.026	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.019	0.011	30.234	0.016	0.016	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.010	-0.005	32.632	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.011	-0.015	33.548	0.011	0.011	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.056	0.043	35.530	0.010	0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.004	-0.022	38.282	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.903	-0.960	37.534	-0.165	-0.165	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.045	0.031	32.010	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.007	-0.013	36.231	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.814	0.908	38.335	0.188	0.188	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.844	0.900	33.752	0.223	0.223	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.031	0.010	33.846	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.034	0.023	34.635	0.009	0.009	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.014	0.004	34.435	0.016	0.016	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.772	-0.900	36.358	-0.222	-0.222	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.037	-0.012	36.217	0.004	0.004	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.036	0.020	33.749	0.000	0.000	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.842	0.904	35.539	0.241	0.241	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.016	0.011	38.358	0.016	0.016	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.006	0.016	32.992	0.004	0.004	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.002	-0.008	33.712	0.008	0.008	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.048	-0.041	36.302	0.004	0.004	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.033	-0.016	39.548	0.016	0.016	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.090	-0.023	34.100	0.000	0.000	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.025	-0.016	38.489	0.009	0.009	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.002	-0.001	37.970	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.007	-0.009	34.245	0.011	0.011	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.015	0.012	36.554	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.947	0.989	31.691	0.115	0.115	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.044	-0.015	31.594	0.014	0.014	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.001	-0.019	32.779	0.005	0.005	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.101	0.037	26.217	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.038	0.027	29.632	0.005	0.005	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.033	-0.027	31.751	0.015	0.015	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.030	-0.010	26.839	0.000	0.000	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.002	-0.006	22.873	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.035	-0.005	27.401	0.029	0.029	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.016	-0.013	28.527	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.001	0.022	25.475	0.026	0.026	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.030	-0.006	26.159	-0.037	-0.037	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.029	0.006	27.628	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.006	0.015	27.668	-0.023	-0.023	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.038	0.014	23.555	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.053	-0.032	24.932	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.800	-0.862	27.365	-0.015	-0.015	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.007	0.008	21.908	-0.025	-0.025	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.014	-0.008	21.352	-0.037	-0.037	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.949	-0.989	24.528	-0.112	-0.112	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.809	0.886	26.929	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.025	0.000	19.734	-0.029	-0.029	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.037	-0.015	21.455	-0.046	-0.046	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.018	0.022	25.121	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.008	-0.003	27.473	-0.026	-0.026	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.815	-0.912	28.716	-0.261	-0.261	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.045	0.021	26.342	0.009	0.009	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.841	-0.903	28.023	-0.246	-0.246	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.833	0.908	30.514	0.174	0.174	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.721	0.867	23.751	0.375	0.375	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.016	0.019	24.119	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.047	0.012	24.279	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.078	0.025	20.202	0.030	0.030	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.016	0.006	21.912	0.053	0.053	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.013	-0.021	24.482	0.022	0.022	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.014	-0.017	22.434	0.022	0.022	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.021	-0.005	19.764	0.020	0.020	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.038	0.041	23.573	0.037	0.037	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.107	-0.056	25.665	0.012	0.012	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.035	0.002	26.692	0.033	0.033	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.087	-0.059	21.007	0.026	0.026	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.007	-0.005	19.877	0.029	0.029	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.001	-0.002	24.339	0.027	0.027	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.038	-0.008	23.447	-0.054	-0.054	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.035	-0.033	19.694	0.078	0.078	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.099	-0.049	22.985	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.811	-0.909	24.145	0.430	0.430	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.069	-0.026	24.683	0.000	0.000	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.987	-0.982	26.040	0.231	0.231	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.889	-0.945	20.839	0.704	0.704	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.795	-0.851	20.453	0.388	0.388	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.010	0.013	18.030	-0.099	-0.099	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.039	-0.032	19.054	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.012	-0.008	15.582	0.032	0.032	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.905	-0.945	17.133	-0.100	-0.100	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.029	-0.027	17.663	-0.066	-0.066	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.007	0.001	12.127	-0.060	-0.060	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.834	-0.876	16.946	-0.493	-0.493	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.003	-0.020	15.842	-0.164	-0.164	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.068	-0.073	17.877	0.000	0.000	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.008	-0.015	13.842	0.054	0.054	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.689	-0.837	15.423	-1.015	-1.015	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.119	-0.041	19.161	0.018	0.018	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.910	0.963	21.812	0.495	0.495	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.908	-0.948	22.209	-0.556	-0.556	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.008	-0.007	20.978	0.034	0.034	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.018	-0.003	23.525	-0.025	-0.025	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.012	-0.010	20.218	-0.029	-0.029	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.874	-0.947	20.558	-0.439	-0.439	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.897	-0.947	22.090	-0.396	-0.396	0.000	0.000	0.000	0.000
332	A	337	TRP	0	0.011	0.000	17.090	-0.037	-0.037	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.884	0.979	16.985	0.410	0.410	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.032	0.008	17.483	0.000	0.000	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.014	0.011	17.489	0.000	0.000	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.043	-0.044	12.147	-0.069	-0.069	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.004	-0.008	13.790	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.851	-0.932	15.614	-0.388	-0.388	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.931	-0.961	12.276	-0.653	-0.653	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.027	-0.004	10.727	-0.024	-0.024	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.046	-0.017	12.272	0.071	0.071	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.037	-0.020	15.381	0.048	0.048	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.035	-0.007	8.456	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.016	-0.007	12.564	0.074	0.074	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.091	-0.043	10.772	-0.037	-0.037	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.924	-0.948	9.486	0.512	0.512	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:52P)