FMO DATABASE

FMODB ID: XYN2P

Calculation Name: 3HP5-A-Xray9

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: 2017-05-17

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	-5781428.436665
FMO2-HF: Nuclear repulsion	5639994.87217
FMO2-HF: Total energy	-141433.564495
FMO2-MP2: Total energy	-141843.207256

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.
-84.513	-54.319	67.121	-29.369	-67.944	-0.064

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.
-84.513	-54.319	67.121	-29.369	-67.944	0.064

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 : 0.062 / q_NPA : 0.051

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	0.880	0.913	15.357	-0.090	-0.090	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.090	0.060	18.205	-0.058	-0.058	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.014	0.019	13.227	0.058	0.058	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.065	-0.058	13.693	-0.021	-0.021	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.997	0.996	15.922	0.147	0.147	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.019	0.004	14.645	0.100	0.100	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.929	-0.966	15.989	-0.332	-0.332	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.011	-0.010	11.797	0.056	0.056	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.010	0.006	12.008	0.031	0.031	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.961	0.991	15.042	0.479	0.479	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.057	-0.020	11.602	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.005	0.003	14.663	0.082	0.082	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.006	-0.016	6.188	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.922	-0.970	12.917	-0.133	-0.133	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.021	0.013	9.318	-0.090	-0.090	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.037	-0.019	11.088	0.061	0.061	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.893	-0.959	13.474	0.440	0.440	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.910	0.971	11.455	-0.629	-0.629	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.057	-0.027	8.508	0.192	0.192	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.017	0.030	11.873	-0.158	-0.158	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.010	-0.005	12.265	0.117	0.117	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.003	0.004	9.662	0.274	0.274	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.010	0.009	7.915	-0.327	-0.327	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.040	0.000	7.194	0.476	0.476	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.044	0.024	2.978	-2.315	-0.361	1.388	-0.659	-2.683	0.006
26	A	31	GLY	0	0.036	0.020	4.828	-0.307	-0.307	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.020	0.012	2.692	-4.375	-1.019	1.535	-1.596	-3.295	-0.008
28	A	33	GLY	0	0.021	-0.003	4.080	-0.690	-0.258	0.000	-0.102	-0.331	0.000
29	A	34	ALA	0	-0.054	-0.036	6.907	0.777	0.777	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.016	0.005	8.872	0.324	0.324	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.059	0.012	8.254	-0.089	-0.089	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.080	-0.040	7.453	0.427	0.427	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.005	-0.005	2.436	-3.665	-0.799	2.498	-1.242	-4.122	0.009
34	A	39	CYS	0	-0.033	0.003	4.904	-0.903	-0.684	-0.001	-0.021	-0.197	0.000
35	A	40	ALA	0	0.023	0.015	4.237	0.508	0.752	0.003	-0.053	-0.193	0.000
36	A	41	ALA	0	-0.013	-0.004	5.778	-1.119	-1.059	-0.001	-0.003	-0.056	0.000
37	A	42	PHE	0	-0.039	-0.028	8.970	0.724	0.724	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.762	-0.874	9.884	0.799	0.799	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.028	-0.052	11.790	0.016	0.016	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.890	0.960	14.106	-0.598	-0.598	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.010	-0.025	11.948	0.034	0.034	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.014	0.006	14.905	0.039	0.039	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.028	0.022	10.554	0.249	0.249	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.945	0.963	7.517	-4.149	-4.149	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.033	0.021	5.628	0.922	0.922	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.003	0.012	2.654	-2.705	0.501	2.131	-1.795	-3.542	0.009
47	A	52	VAL	0	0.021	-0.003	2.372	-9.800	-7.110	2.190	-1.860	-3.019	-0.020
48	A	53	LYS	1	0.880	0.928	2.531	0.637	4.854	3.653	-2.015	-5.856	0.013
49	A	54	LYS	1	0.880	0.947	3.992	-0.452	-0.059	0.012	-0.081	-0.324	0.001
50	A	55	LEU	0	-0.016	-0.008	7.285	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.009	0.002	9.567	0.154	0.154	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.921	0.953	12.377	0.669	0.669	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.068	0.049	12.680	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.073	0.015	14.378	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.045	-0.017	17.560	0.074	0.074	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.006	-0.013	18.952	0.035	0.035	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.078	0.042	19.155	-0.051	-0.051	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.025	0.018	16.797	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.044	-0.036	14.390	-0.093	-0.093	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.028	0.049	14.330	-0.103	-0.103	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.845	0.911	14.904	0.667	0.667	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.884	0.954	11.310	1.318	1.318	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.007	-0.018	10.459	-0.260	-0.260	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.008	0.010	10.099	-0.153	-0.153	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.823	0.895	10.770	1.228	1.228	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.826	-0.914	4.299	-4.917	-4.609	0.000	-0.024	-0.284	0.000
67	A	72	LEU	0	0.003	-0.003	6.568	-0.393	-0.393	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.908	0.954	7.983	0.850	0.850	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.017	-0.010	7.839	0.110	0.110	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.009	-0.009	2.539	-1.611	-0.468	0.931	-0.445	-1.630	-0.002
71	A	76	LYS	1	0.757	0.831	5.975	1.041	1.041	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.044	-0.012	9.057	0.175	0.175	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.071	-0.014	7.775	0.217	0.217	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.949	0.968	9.095	0.129	0.129	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.094	0.044	11.047	0.125	0.125	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.846	-0.926	11.185	1.362	1.362	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.011	0.021	10.513	0.368	0.368	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.024	-0.015	8.011	-0.255	-0.255	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.059	-0.021	2.862	-1.597	0.125	0.441	-0.396	-1.767	0.001
80	A	85	GLY	0	0.091	0.050	5.696	-0.806	-0.806	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.077	-0.033	2.728	-1.112	-0.099	0.315	-0.434	-0.894	0.004
82	A	87	LEU	0	0.008	0.002	4.927	-0.020	0.121	-0.001	-0.006	-0.134	0.000
83	A	88	ASP	-1	-0.868	-0.928	5.563	0.024	0.024	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.006	0.011	5.410	-0.258	-0.246	-0.001	-0.005	-0.006	0.000
85	A	90	PHE	0	-0.013	-0.004	7.633	0.134	0.134	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.005	-0.018	10.177	-0.109	-0.109	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.001	-0.005	13.041	0.055	0.055	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.027	0.017	15.755	0.036	0.036	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.955	0.974	17.911	0.100	0.100	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.006	-0.007	20.633	0.015	0.015	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.067	0.034	19.840	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.911	-0.966	21.064	-0.276	-0.276	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.965	-0.986	20.831	-0.232	-0.232	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.068	-0.027	13.334	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.025	-0.036	17.315	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.902	-0.941	12.867	-0.622	-0.622	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.009	0.001	7.932	0.063	0.063	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.008	0.004	6.963	-0.037	-0.037	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.012	0.013	2.621	-2.176	-0.010	0.912	-1.032	-2.045	0.009
100	A	105	VAL	0	0.003	0.004	2.426	-5.683	-3.466	2.032	-1.507	-2.742	-0.009
101	A	106	THR	0	-0.011	-0.010	2.397	-2.223	0.977	4.020	-1.634	-5.586	0.003
102	A	107	HIS	0	0.081	0.031	4.205	0.204	0.594	0.003	-0.046	-0.346	0.000
103	A	108	LEU	0	-0.088	-0.031	2.950	-3.080	0.768	1.348	-1.425	-3.770	0.010
104	A	109	MET	0	-0.016	-0.008	2.062	-8.813	-10.145	7.874	-2.099	-4.443	0.029
105	A	110	GLY	0	0.022	-0.022	1.601	-7.187	-22.894	25.888	-6.835	-3.346	0.031
106	A	111	ALA	0	-0.037	-0.009	2.704	-11.774	-9.535	2.337	-1.050	-3.525	0.002
107	A	112	ASP	-1	-0.846	-0.919	2.317	-7.580	-5.093	4.298	-1.324	-5.460	-0.024
108	A	113	LEU	0	0.082	0.023	3.581	0.304	0.444	0.045	0.121	-0.307	0.000
109	A	114	ASN	0	0.007	0.012	6.311	0.647	0.647	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.073	-0.037	3.494	-3.099	-2.261	0.020	-0.251	-0.608	-0.002
111	A	116	ILE	0	0.006	0.024	6.804	0.367	0.367	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.021	0.002	9.494	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.843	0.919	10.465	1.496	1.496	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.050	-0.037	12.377	0.052	0.052	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.010	0.022	13.106	0.075	0.075	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.874	0.947	15.745	-0.066	-0.066	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.008	0.009	13.538	0.079	0.079	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.026	-0.043	17.858	-0.081	-0.081	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.730	-0.885	20.005	0.309	0.309	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.831	-0.904	21.668	0.515	0.515	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.016	0.028	16.551	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.014	-0.007	16.728	0.083	0.083	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.032	-0.015	17.653	0.060	0.060	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.042	0.032	13.985	-0.094	-0.094	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.018	-0.009	12.049	0.047	0.047	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.011	-0.023	13.969	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.043	-0.052	16.063	-0.054	-0.054	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.041	0.004	12.695	0.219	0.219	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.039	-0.007	11.474	-0.101	-0.101	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.013	-0.015	13.761	-0.190	-0.190	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.847	0.933	15.749	-1.023	-1.023	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.013	0.002	13.751	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.043	-0.032	14.253	-0.209	-0.209	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.871	0.932	16.114	-0.246	-0.246	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.058	0.049	12.051	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.016	0.015	11.170	-0.099	-0.099	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.110	-0.090	14.457	0.015	0.015	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.061	-0.029	17.612	0.018	0.018	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.032	0.020	15.028	0.018	0.018	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.934	-0.966	17.117	-0.450	-0.450	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.041	0.000	11.954	-0.099	-0.099	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.023	-0.019	15.736	0.072	0.072	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.034	-0.017	8.820	0.060	0.060	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.887	0.920	12.702	0.822	0.822	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.867	-0.951	11.572	-1.758	-1.758	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.029	0.030	10.913	-0.219	-0.219	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.846	0.905	9.167	2.551	2.551	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.061	0.028	8.550	-0.096	-0.096	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.025	0.003	5.096	0.345	0.345	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.061	0.003	4.365	-0.805	-0.384	0.009	-0.077	-0.353	0.000
151	A	156	LEU	0	0.000	0.011	5.511	0.081	0.185	-0.001	-0.015	-0.089	0.000
152	A	157	ALA	0	0.018	0.007	3.076	-3.124	-1.161	1.249	-0.826	-2.386	0.005
153	A	158	VAL	0	-0.034	-0.026	4.019	-0.988	-1.018	0.037	0.368	-0.375	0.000
154	A	159	ASN	0	-0.010	0.004	5.622	1.224	1.224	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.938	-0.987	6.740	4.531	4.531	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.888	-0.933	10.105	1.863	1.863	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.120	-0.067	10.596	-0.638	-0.638	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.845	-0.905	9.628	3.095	3.095	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.023	-0.016	8.216	1.215	1.215	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.845	0.898	5.547	-4.317	-4.317	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.010	0.008	6.677	-0.072	-0.072	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.014	-0.011	2.961	-3.250	-0.755	1.950	-0.842	-3.602	-0.002
163	A	168	ASP	-1	-0.849	-0.944	3.967	-6.671	-5.892	0.007	-0.158	-0.628	-0.001
164	A	169	PHE	0	0.044	0.016	5.927	0.455	0.455	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.005	0.005	9.153	0.212	0.212	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.079	-0.013	6.476	0.266	0.266	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.000	0.009	7.068	0.251	0.251	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.795	0.882	8.929	2.118	2.118	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.021	0.025	9.742	0.214	0.214	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.037	-0.034	12.187	0.225	0.225	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.831	-0.896	12.665	-1.757	-1.757	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.836	-0.897	15.668	-0.797	-0.797	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.915	-0.940	19.325	-0.805	-0.805	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.062	-0.035	20.747	0.016	0.016	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.044	-0.010	14.272	-0.050	-0.050	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.051	0.023	16.921	0.016	0.016	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.051	-0.033	8.415	0.227	0.227	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.037	-0.031	9.540	-0.119	-0.119	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.083	0.030	12.647	0.044	0.044	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.054	-0.046	12.856	0.131	0.131	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.747	0.840	14.647	0.979	0.979	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.018	-0.006	14.548	0.061	0.061	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.054	-0.055	13.329	0.022	0.022	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.920	0.975	15.945	1.145	1.145	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.027	0.014	18.887	0.062	0.062	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.020	0.015	22.006	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.765	-0.886	24.575	-0.443	-0.443	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.001	-0.008	19.535	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.067	-0.021	20.879	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.036	-0.030	25.129	0.016	0.016	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.058	-0.007	25.414	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.006	0.002	26.798	0.015	0.015	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.014	-0.018	24.973	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.021	-0.012	25.313	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.000	0.022	19.318	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.089	0.062	23.187	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.060	0.003	19.154	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.006	-0.008	20.013	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.035	-0.014	18.473	0.013	0.013	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.743	-0.851	16.108	-0.848	-0.848	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.005	0.000	17.370	0.032	0.032	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.015	-0.003	19.701	0.063	0.063	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.012	-0.002	14.948	0.010	0.010	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.007	0.005	14.843	0.002	0.002	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.047	0.022	16.447	0.068	0.068	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.094	-0.048	17.307	0.024	0.024	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.019	0.000	11.488	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.012	0.014	15.149	0.055	0.055	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.005	0.000	17.567	0.033	0.033	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.834	-0.877	13.960	-0.730	-0.730	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.023	0.002	12.537	0.009	0.009	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.018	0.015	16.439	0.048	0.048	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.079	-0.051	19.634	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.059	-0.031	17.126	0.011	0.011	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.900	0.945	18.068	0.209	0.209	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.027	0.024	15.873	0.032	0.032	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.007	0.012	18.102	0.037	0.037	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.022	-0.041	19.991	0.039	0.039	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.044	0.016	19.554	-0.062	-0.062	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.002	0.012	20.576	0.030	0.030	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.004	-0.028	21.483	-0.061	-0.061	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.832	-0.907	23.752	-0.548	-0.548	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.067	0.009	21.700	0.015	0.015	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.042	-0.014	25.581	0.032	0.032	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.868	-0.948	25.926	-0.436	-0.436	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.036	0.021	20.861	0.002	0.002	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.030	0.006	24.770	0.031	0.031	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.937	0.972	27.540	0.382	0.382	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.072	-0.018	23.564	0.040	0.040	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.020	0.021	23.264	0.025	0.025	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.020	-0.020	26.809	0.032	0.032	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.883	0.957	29.732	0.347	0.347	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.028	0.034	25.649	0.021	0.021	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.005	-0.013	27.189	0.027	0.027	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.013	0.007	30.234	0.017	0.017	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.008	-0.005	32.632	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.011	-0.016	33.539	0.012	0.012	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.053	0.043	35.530	0.010	0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.002	-0.019	38.282	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.904	-0.960	37.534	-0.161	-0.161	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.047	0.033	31.984	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.015	-0.010	36.216	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.816	0.906	38.335	0.187	0.187	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.816	0.869	33.723	0.219	0.219	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.034	0.009	33.818	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.033	0.024	34.607	0.009	0.009	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.009	0.003	34.403	0.015	0.015	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.772	-0.898	36.336	-0.225	-0.225	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.040	-0.012	36.202	0.004	0.004	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.039	0.020	33.731	0.000	0.000	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.840	0.902	35.518	0.244	0.244	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.017	0.009	38.358	0.017	0.017	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.007	0.015	32.991	0.007	0.007	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.003	-0.010	33.694	0.008	0.008	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.053	-0.043	36.302	0.004	0.004	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.036	-0.016	39.569	0.016	0.016	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.080	-0.020	34.072	0.000	0.000	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.028	-0.015	38.471	0.009	0.009	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.005	0.001	37.951	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.008	-0.009	34.220	0.010	0.010	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.020	0.012	36.554	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.937	0.981	31.704	0.109	0.109	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.036	-0.010	31.566	0.014	0.014	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.006	-0.022	32.779	0.006	0.006	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.107	0.041	26.209	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.036	0.025	29.612	0.006	0.006	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.029	-0.028	31.731	0.015	0.015	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.029	-0.006	26.811	0.000	0.000	0.000	0.000	0.000	0.000
269	A	274	PHE	0	0.002	-0.006	22.850	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.046	-0.010	27.381	0.030	0.030	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.014	-0.010	28.507	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.004	0.022	25.461	0.027	0.027	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.017	-0.013	26.160	-0.041	-0.041	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.033	0.010	27.628	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.005	0.013	27.662	-0.023	-0.023	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.040	0.015	23.552	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.050	-0.028	24.932	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.788	-0.834	27.365	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.003	0.005	21.890	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.013	-0.009	21.334	-0.037	-0.037	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.940	-0.984	24.528	-0.103	-0.103	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.791	0.854	26.922	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.027	-0.002	19.765	-0.029	-0.029	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.035	-0.012	21.443	-0.047	-0.047	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.012	0.018	25.121	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.004	0.003	27.473	-0.026	-0.026	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.812	-0.906	28.716	-0.258	-0.258	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.052	0.026	26.315	0.010	0.010	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.837	-0.891	28.003	-0.240	-0.240	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.832	0.909	30.494	0.168	0.168	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.721	0.861	23.671	0.371	0.371	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.012	0.021	24.098	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.049	0.013	24.265	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.077	0.025	20.205	0.030	0.030	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.007	0.002	21.912	0.054	0.054	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.006	-0.016	24.468	0.024	0.024	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.015	-0.016	22.409	0.021	0.021	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.021	-0.007	19.746	0.020	0.020	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.039	0.040	23.573	0.037	0.037	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.102	-0.052	25.656	0.012	0.012	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.038	0.005	26.692	0.034	0.034	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.093	-0.064	21.002	0.028	0.028	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.005	-0.004	19.877	0.031	0.031	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.001	-0.005	24.339	0.027	0.027	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.037	-0.007	23.445	-0.056	-0.056	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.032	-0.033	19.696	0.081	0.081	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.100	-0.044	22.985	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.819	-0.913	24.145	0.459	0.459	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.060	-0.022	24.621	0.001	0.001	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.984	-0.983	25.984	0.258	0.258	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.887	-0.944	20.768	0.754	0.754	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.797	-0.854	20.391	0.426	0.426	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.008	0.018	18.007	-0.103	-0.103	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.036	-0.032	19.038	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.018	-0.012	15.507	0.033	0.033	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.906	-0.945	17.159	-0.057	-0.057	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.020	-0.021	17.643	-0.066	-0.066	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.004	0.002	12.482	-0.062	-0.062	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.828	-0.872	16.925	-0.471	-0.471	0.000	0.000	0.000	0.000
320	A	325	GLN	0	-0.010	-0.032	15.808	-0.173	-0.173	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.066	-0.073	17.858	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.006	-0.013	13.817	0.038	0.038	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.689	-0.833	15.406	-1.017	-1.017	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.111	-0.031	19.145	0.013	0.013	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.913	0.968	21.752	0.479	0.479	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.903	-0.945	22.196	-0.564	-0.564	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.004	-0.006	20.983	0.034	0.034	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.024	0.000	23.516	-0.030	-0.030	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.022	-0.013	20.207	-0.028	-0.028	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.867	-0.944	20.552	-0.441	-0.441	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.890	-0.941	22.083	-0.391	-0.391	0.000	0.000	0.000	0.000
332	A	337	TRP	0	0.009	-0.004	17.079	-0.035	-0.035	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.870	0.965	16.977	0.418	0.418	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.037	0.012	17.483	0.004	0.004	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.018	0.010	17.467	0.003	0.003	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.049	-0.048	12.121	-0.064	-0.064	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.007	-0.008	13.790	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.850	-0.932	15.614	-0.354	-0.354	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.907	-0.942	12.262	-0.584	-0.584	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.029	0.016	10.712	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.046	-0.015	12.272	0.075	0.075	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.023	-0.011	15.312	0.046	0.046	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.035	-0.010	8.454	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.017	-0.005	12.564	0.064	0.064	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.087	-0.043	10.789	-0.031	-0.031	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.921	-0.947	9.485	0.580	0.580	0.000	0.000	0.000	0.000

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