FMO DATABASE

FMODB ID: PJQ9X

Calculation Name: 2I0H-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 2-(3-{(2-chloro-4-fluorophenyl)[1-(2-chlorophenyl)-6-oxo-1,6-dihydropyridazin-3-yl]amino}propyl)-1h-isoindole-1,3(2h)-dione

ligand 3-letter code: 222

PDB ID: 2I0H

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-08

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:MMFF94x
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20170327

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5801153.102255
FMO2-HF: Nuclear repulsion	5659702.929764
FMO2-HF: Total energy	-141450.172491
FMO2-MP2: Total energy	-141861.384163

3D Structure

Snapshot

Ligand structure

222

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.
-110.700	-88.840	94.177	-33.096	-82.949	-0.026

Interactive mode: IFIE and PIEDA for fragment #347(A:400:222)

Summations of interaction energy for fragment #347(A:400:222)

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.
-110.7	-88.84	94.177	-33.096	-82.949	0.026

Interaction energy analysis for fragmet #347(A:400:222)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.045

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	0.847	0.904	15.873	-0.587	-0.587	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.088	0.066	19.094	-0.043	-0.043	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.022	0.013	13.549	0.049	0.049	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.038	-0.029	15.258	-0.078	-0.078	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.950	0.968	16.533	-0.841	-0.841	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.045	0.016	14.796	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.849	-0.878	15.853	1.241	1.241	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.001	-0.011	11.499	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.007	0.018	10.646	-0.188	-0.188	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.865	0.886	14.037	-1.008	-1.008	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.031	-0.011	11.800	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.021	0.004	14.762	0.062	0.062	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.009	0.004	6.283	0.006	0.006	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.930	-0.976	13.106	0.807	0.807	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.011	0.005	10.533	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.029	-0.007	11.970	-0.076	-0.076	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.854	-0.950	14.684	0.920	0.920	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.795	0.897	13.495	-0.801	-0.801	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.042	-0.021	10.415	0.112	0.112	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.020	0.008	13.426	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.044	-0.036	12.525	0.312	0.312	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.008	0.019	10.164	0.378	0.378	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.003	-0.005	8.278	-0.537	-0.537	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.016	-0.008	7.694	1.006	1.006	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.043	0.030	2.948	-2.732	-1.552	1.121	-0.437	-1.863	0.004
26	A	31	GLY	0	0.046	0.021	4.011	1.196	1.607	0.001	-0.077	-0.335	0.000
27	A	32	SER	0	-0.119	-0.065	4.782	-1.844	-1.732	-0.001	-0.006	-0.105	0.000
28	A	33	GLY	0	0.052	0.022	6.230	-0.775	-0.775	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.026	-0.002	6.056	-0.384	-0.384	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.012	0.009	2.017	-10.660	-4.214	9.983	-3.764	-12.665	0.009
31	A	36	GLY	0	0.001	0.015	3.067	-2.236	-0.981	0.168	-0.588	-0.836	-0.005
32	A	37	SER	0	-0.057	-0.036	5.436	0.947	0.947	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.059	0.023	2.261	-3.199	-1.770	3.861	-0.985	-4.305	-0.001
34	A	39	CYS	0	-0.057	-0.019	5.003	-1.189	-0.971	-0.001	-0.016	-0.202	0.000
35	A	40	ALA	0	0.009	0.021	4.980	0.786	1.034	-0.001	-0.019	-0.228	0.000
36	A	41	ALA	0	0.011	-0.010	5.951	-1.265	-1.212	-0.001	-0.002	-0.050	0.000
37	A	42	PHE	0	-0.014	-0.007	9.335	0.300	0.300	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.700	-0.796	11.370	0.850	0.850	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.030	-0.037	13.063	-0.180	-0.180	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.892	0.948	16.045	-0.684	-0.684	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.006	-0.035	12.730	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.009	0.012	14.901	-0.066	-0.066	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.020	0.017	9.355	0.144	0.144	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.928	0.974	7.722	-4.421	-4.421	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.006	-0.008	5.901	0.012	0.012	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.007	0.002	3.008	-0.009	1.466	3.341	-1.187	-3.630	0.006
47	A	52	VAL	0	0.008	0.000	3.807	-4.378	-3.267	0.244	-0.240	-1.114	-0.001
48	A	53	LYS	1	0.893	0.918	2.689	-3.650	0.015	5.315	-2.126	-6.854	0.014
49	A	54	LYS	1	0.843	0.929	3.797	-3.037	-3.113	0.048	0.287	-0.259	0.001
50	A	55	LEU	0	0.002	-0.005	6.575	0.162	0.162	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.014	-0.023	8.931	-0.173	-0.173	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.912	0.966	12.579	-0.798	-0.798	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.023	0.020	11.346	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.043	0.002	13.430	-0.112	-0.112	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.033	-0.009	15.312	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.007	-0.004	18.604	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.100	0.050	18.717	0.007	0.007	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.013	0.014	16.665	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.008	-0.019	13.603	-0.071	-0.071	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.056	0.037	13.969	0.008	0.008	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.845	0.931	14.414	0.298	0.298	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.897	0.943	11.935	0.176	0.176	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.002	0.003	9.704	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.019	0.024	9.595	-0.062	-0.062	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.794	0.855	10.365	0.554	0.554	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.831	-0.896	4.258	-1.071	-0.781	0.001	-0.026	-0.266	0.000
67	A	72	LEU	0	-0.020	0.002	6.660	-0.266	-0.266	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.873	0.916	7.698	0.350	0.350	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.040	-0.018	7.602	-0.056	-0.056	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.017	-0.016	2.337	-1.276	-0.937	2.951	-0.859	-2.431	0.004
71	A	76	LYS	1	0.795	0.888	6.173	0.251	0.251	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.055	-0.018	9.009	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.067	-0.013	7.888	0.097	0.097	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.965	0.976	9.422	0.424	0.424	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.085	0.048	11.205	0.057	0.057	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.840	-0.910	10.785	-0.682	-0.682	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.009	0.008	9.744	0.097	0.097	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.032	-0.004	7.851	-0.344	-0.344	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.078	-0.018	2.338	-2.465	-0.414	1.836	-0.798	-3.089	0.002
80	A	85	GLY	0	0.097	0.040	5.725	0.235	0.235	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.084	-0.053	3.536	-0.866	-0.414	0.013	-0.093	-0.372	0.000
82	A	87	LEU	0	-0.003	0.001	6.387	0.261	0.261	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.838	-0.929	7.320	0.823	0.823	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.012	0.010	6.681	-0.077	-0.077	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.028	-0.007	8.188	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.003	-0.021	10.350	0.087	0.087	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.027	-0.006	13.069	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.044	0.000	15.878	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.917	0.935	18.119	-0.502	-0.502	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.017	-0.004	20.874	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.081	0.040	19.253	0.033	0.033	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.923	-0.982	20.590	0.260	0.260	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.883	-0.932	20.020	0.510	0.510	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.054	-0.010	12.727	0.058	0.058	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.025	-0.034	16.372	-0.080	-0.080	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.915	-0.972	12.056	0.974	0.974	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.060	0.037	7.271	-0.094	-0.094	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.008	0.011	6.528	0.406	0.406	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.018	0.006	2.438	-2.518	-0.732	2.308	-1.428	-2.666	0.013
100	A	105	VAL	0	0.018	0.009	2.757	-4.295	-2.137	0.346	-1.088	-1.416	-0.015
101	A	106	THR	0	0.053	0.025	2.258	-6.623	-4.626	6.012	-2.306	-5.703	-0.017
102	A	107	HIS	0	0.084	0.032	4.339	0.652	1.316	0.000	-0.126	-0.538	0.000
103	A	108	LEU	0	-0.067	-0.032	2.094	-10.924	-9.514	6.893	-2.832	-5.472	-0.016
104	A	109	MET	0	-0.049	-0.028	1.614	-3.111	-21.161	31.820	-8.894	-4.877	0.051
105	A	110	GLY	0	0.002	-0.014	1.986	-10.965	-12.845	5.606	-0.081	-3.645	0.026
106	A	111	ALA	0	0.016	0.019	2.590	-8.529	-6.053	2.037	-0.934	-3.579	-0.001
107	A	112	ASP	-1	-0.817	-0.908	2.405	-22.683	-21.299	7.473	-1.678	-7.179	-0.038
108	A	113	LEU	0	0.085	0.026	3.586	1.316	1.569	0.016	0.002	-0.271	0.000
109	A	114	ASN	0	-0.028	-0.005	4.905	1.946	1.946	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.115	-0.076	4.070	2.297	2.436	0.000	-0.020	-0.119	0.000
111	A	116	ILE	0	0.020	0.017	6.167	1.155	1.155	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.026	0.009	9.070	0.562	0.562	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.929	0.987	8.525	3.547	3.547	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.136	-0.078	11.360	0.287	0.287	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.002	0.008	14.525	0.204	0.204	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.922	0.976	16.116	0.599	0.599	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.013	0.004	14.071	0.064	0.064	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.014	-0.014	18.568	0.024	0.024	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.754	-0.882	20.461	-0.662	-0.662	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.850	-0.914	21.762	-0.442	-0.442	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.042	0.027	14.027	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.028	-0.025	17.266	-0.104	-0.104	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.047	-0.024	18.335	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.071	0.042	14.668	-0.104	-0.104	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.013	-0.004	11.877	-0.099	-0.099	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.020	-0.033	14.638	-0.166	-0.166	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.038	-0.037	16.892	-0.069	-0.069	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.014	0.001	12.752	0.053	0.053	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.049	-0.012	12.142	-0.143	-0.143	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.006	-0.008	14.300	-0.056	-0.056	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.823	0.921	15.100	0.601	0.601	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.019	0.000	13.308	0.029	0.029	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.030	-0.038	14.006	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.842	0.920	15.429	0.699	0.699	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.028	0.024	12.154	0.065	0.065	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.013	0.011	10.500	0.038	0.038	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.098	-0.077	14.026	0.156	0.156	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.076	-0.025	17.387	0.098	0.098	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.020	0.015	14.928	0.071	0.071	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.932	-0.959	17.060	-0.612	-0.612	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.076	-0.030	11.557	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.038	-0.026	15.046	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.042	-0.022	8.449	0.330	0.330	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.879	0.917	12.605	1.212	1.212	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.874	-0.941	9.229	-2.011	-2.011	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.047	0.047	9.244	-0.414	-0.414	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.933	0.959	6.141	3.382	3.382	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.075	0.037	7.450	-0.668	-0.668	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.007	-0.015	3.202	0.042	0.464	0.026	-0.143	-0.305	0.000
150	A	155	ASN	0	-0.077	-0.035	2.553	-8.132	-5.911	0.876	-1.099	-1.998	-0.014
151	A	156	LEU	0	-0.029	0.002	4.773	0.948	1.104	-0.001	-0.009	-0.146	0.000
152	A	157	ALA	0	0.010	0.008	3.084	-2.649	-1.519	0.084	-0.308	-0.907	0.001
153	A	158	VAL	0	-0.017	-0.010	4.189	0.593	0.833	0.000	-0.024	-0.217	0.000
154	A	159	ASN	0	-0.017	-0.008	6.266	1.076	1.076	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.946	-0.994	7.619	0.452	0.452	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.911	-0.938	10.978	0.514	0.514	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.112	-0.066	11.324	-0.410	-0.410	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.836	-0.890	9.719	0.518	0.518	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.014	-0.023	8.659	0.192	0.192	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.839	0.901	4.704	0.685	0.855	-0.001	-0.004	-0.166	0.000
161	A	166	ILE	0	-0.021	-0.016	6.710	-0.776	-0.776	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.008	-0.017	2.308	-5.284	-1.214	1.803	-1.168	-4.705	0.003
163	A	168	ASP	-1	-0.899	-0.964	4.072	0.482	0.937	0.000	-0.020	-0.436	0.000
164	A	169	PHE	0	0.011	0.022	5.837	0.507	0.507	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.032	0.000	8.323	0.058	0.058	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.070	-0.024	6.164	0.380	0.380	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.013	0.008	10.091	-0.062	-0.062	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.774	0.858	8.957	0.815	0.815	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.051	-0.033	9.050	0.249	0.249	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.028	-0.014	13.526	0.068	0.068	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.832	-0.934	16.547	-0.625	-0.625	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.946	-0.965	18.470	-0.576	-0.576	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.794	-0.868	12.616	-0.761	-0.761	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.027	0.018	14.420	-0.227	-0.227	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.026	-0.018	16.403	0.021	0.021	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.023	0.018	18.205	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.019	-0.002	16.849	-0.051	-0.051	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.011	0.015	13.562	-0.098	-0.098	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.063	0.016	9.872	0.033	0.033	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.096	-0.078	9.942	-0.216	-0.216	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.839	0.885	11.628	1.101	1.101	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.063	-0.020	12.934	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.032	-0.056	11.005	-0.058	-0.058	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.907	0.978	14.013	1.282	1.282	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.047	0.028	16.464	0.070	0.070	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.024	0.006	19.786	0.018	0.018	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.742	-0.859	22.689	-0.797	-0.797	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.009	0.002	17.420	0.042	0.042	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.098	-0.020	19.761	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.003	-0.019	20.663	0.041	0.041	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.049	-0.013	23.054	0.025	0.025	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.001	-0.011	24.996	0.039	0.039	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.019	-0.023	26.573	0.043	0.043	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.004	0.014	25.950	-0.061	-0.061	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.037	0.027	19.067	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.094	0.058	21.731	-0.041	-0.041	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.110	0.033	19.145	-0.055	-0.055	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.021	-0.033	19.786	-0.089	-0.089	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.038	-0.020	17.459	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.699	-0.832	15.478	-1.599	-1.599	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.002	0.010	16.648	-0.108	-0.108	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.001	0.007	18.033	0.040	0.040	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.005	-0.018	13.665	0.003	0.003	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.010	0.009	15.170	-0.135	-0.135	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.032	0.017	16.210	0.008	0.008	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.077	-0.038	15.838	0.050	0.050	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.007	0.001	11.302	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.006	0.017	14.391	0.017	0.017	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.000	-0.005	17.297	0.073	0.073	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.826	-0.872	12.408	-2.199	-2.199	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.017	0.013	12.313	0.029	0.029	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.026	0.022	16.005	0.134	0.134	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.083	-0.044	18.909	0.095	0.095	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.003	0.015	16.521	0.089	0.089	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.858	0.907	16.950	1.073	1.073	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.009	0.020	14.368	0.032	0.032	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.029	0.021	16.436	0.132	0.132	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.008	-0.017	18.060	0.130	0.130	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.006	0.006	17.406	-0.049	-0.049	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.021	0.007	18.478	0.085	0.085	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.025	-0.032	19.324	-0.071	-0.071	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.849	-0.916	21.461	-0.606	-0.606	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.059	0.021	20.315	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.011	0.003	22.855	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.866	-0.936	23.871	-0.699	-0.699	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.061	0.004	17.957	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.012	0.004	22.900	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.941	0.964	25.367	0.503	0.503	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.017	0.004	22.030	0.022	0.022	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.009	0.000	21.159	0.008	0.008	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.016	-0.017	25.099	0.026	0.026	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.943	0.982	28.387	0.576	0.576	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.001	0.001	24.331	0.028	0.028	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.023	-0.027	25.849	0.028	0.028	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.013	0.023	28.997	0.024	0.024	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.011	-0.003	30.889	-0.021	-0.021	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.011	-0.008	30.912	0.006	0.006	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.050	0.042	33.279	0.023	0.023	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.018	-0.012	36.134	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.937	-0.981	36.157	-0.391	-0.391	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.031	0.018	29.706	0.001	0.001	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.030	0.009	33.305	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.902	0.949	35.240	0.318	0.318	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.745	0.827	32.051	0.471	0.471	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.035	0.014	30.287	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.018	0.002	31.269	0.021	0.021	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.008	0.013	30.368	0.032	0.032	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.889	-0.969	32.402	-0.289	-0.289	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.015	0.012	32.279	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.022	0.012	29.769	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.914	0.964	31.574	0.343	0.343	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.045	-0.030	34.203	0.002	0.002	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.054	0.029	29.929	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.026	0.011	29.888	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.044	-0.031	33.391	0.002	0.002	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.100	-0.032	35.489	0.016	0.016	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.045	-0.022	31.449	0.002	0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.013	-0.008	36.047	0.011	0.011	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.004	-0.005	36.200	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.019	-0.007	31.257	0.010	0.010	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.023	0.006	35.174	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.860	0.922	29.974	0.514	0.514	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.044	-0.010	30.328	0.019	0.019	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.017	0.010	31.848	-0.029	-0.029	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.111	0.026	25.436	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.035	0.039	28.802	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.049	-0.034	31.198	0.012	0.012	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.046	-0.006	25.662	0.003	0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.026	-0.024	22.012	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.009	0.002	26.622	0.026	0.026	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.041	-0.019	28.033	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.023	0.002	25.568	0.004	0.004	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.038	0.018	26.582	0.054	0.054	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.049	0.007	27.927	-0.035	-0.035	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.007	0.003	28.602	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.048	0.025	23.867	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.043	-0.023	25.196	-0.047	-0.047	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.763	-0.856	27.372	-0.525	-0.525	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.003	0.003	22.589	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.029	-0.006	20.790	-0.036	-0.036	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.922	-0.960	24.351	-0.538	-0.538	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.829	0.904	27.135	0.519	0.519	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.011	0.018	20.438	-0.027	-0.027	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.045	-0.020	20.552	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.003	0.011	24.114	0.053	0.053	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.006	0.009	25.907	-0.033	-0.033	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.811	-0.882	26.901	-0.524	-0.524	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.037	0.005	24.908	0.017	0.017	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.829	-0.893	26.463	-0.526	-0.526	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.810	0.892	29.183	0.460	0.460	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.681	0.838	22.229	0.831	0.831	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.004	0.025	24.132	0.023	0.023	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.039	-0.002	23.771	-0.062	-0.062	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.074	0.025	19.636	0.017	0.017	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.002	-0.002	21.646	0.024	0.024	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.001	-0.002	23.927	0.017	0.017	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.004	-0.016	23.054	0.032	0.032	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.014	0.000	20.104	0.009	0.009	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.033	0.035	24.126	0.037	0.037	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.116	-0.064	26.377	0.035	0.035	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.029	-0.001	27.415	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.080	-0.064	21.774	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.012	-0.004	20.600	-0.034	-0.034	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.010	0.012	24.938	0.019	0.019	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.054	-0.033	25.289	0.021	0.021	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.054	-0.051	20.435	0.021	0.021	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.092	-0.054	22.737	0.032	0.032	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.781	-0.877	23.235	-0.245	-0.245	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.091	-0.040	23.918	-0.031	-0.031	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.984	-0.985	25.776	-0.281	-0.281	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.924	-0.969	20.047	-0.345	-0.345	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.784	-0.850	19.794	-0.624	-0.624	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.008	0.010	17.854	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.006	-0.015	18.729	-0.087	-0.087	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.011	-0.016	15.392	0.025	0.025	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.923	-0.942	17.180	-0.431	-0.431	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.017	-0.004	17.271	-0.086	-0.086	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.002	-0.002	12.395	0.026	0.026	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.833	-0.870	16.516	-0.369	-0.369	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.037	0.005	16.107	0.020	0.020	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.034	-0.039	17.602	0.037	0.037	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.030	-0.021	13.689	0.056	0.056	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.699	-0.822	14.889	-0.565	-0.565	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.086	-0.023	19.018	0.029	0.029	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.920	0.966	21.717	0.283	0.283	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.921	-0.958	22.182	-0.213	-0.213	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.016	-0.010	20.529	0.011	0.011	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.011	-0.019	23.033	0.005	0.005	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.011	-0.012	19.691	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.878	-0.947	19.919	0.149	0.149	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.859	-0.914	21.235	-0.029	-0.029	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.003	-0.003	16.867	-0.022	-0.022	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.877	0.963	16.356	-0.306	-0.306	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.039	0.014	16.822	0.034	0.034	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.008	0.012	16.812	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.045	-0.045	11.387	-0.022	-0.022	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.010	-0.011	13.402	0.009	0.009	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.856	-0.924	15.516	0.053	0.053	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.910	-0.949	11.953	-0.260	-0.260	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.026	-0.008	10.319	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.051	-0.029	12.377	0.015	0.015	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.057	-0.030	15.295	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.050	-0.015	9.538	-0.042	-0.042	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.023	-0.011	13.298	0.069	0.069	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.091	-0.053	12.952	-0.059	-0.059	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.913	-0.935	11.540	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #347(A:400:222)