FMO DATABASE

FMODB ID: P982X

Calculation Name: 2BAJ-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-(3-tert-butyl-1-phenyl-1h-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea

ligand 3-letter code: 1PP

PDB ID: 2BAJ

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	-5741244.358415
FMO2-HF: Nuclear repulsion	5600309.132305
FMO2-HF: Total energy	-140935.22611
FMO2-MP2: Total energy	-141344.546921

3D Structure

Snapshot

Ligand structure

1PP

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.
-100.940	-60.242	68.478	-27.610	-81.567	0.054

Interactive mode: IFIE and PIEDA for fragment #347(A:401:1PP)

Summations of interaction energy for fragment #347(A:401:1PP)

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.
-100.94	-60.242	68.478	-27.61	-81.567	-0.054

Interaction energy analysis for fragmet #347(A:401:1PP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.008

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	0.834	0.885	22.394	-0.085	-0.085	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.131	0.057	17.487	0.005	0.005	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.029	0.038	13.905	0.013	0.013	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.040	-0.029	14.347	-0.047	-0.047	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.899	0.929	16.634	-0.009	-0.009	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.028	0.024	14.911	0.021	0.021	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.766	-0.862	16.253	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.057	0.018	11.981	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.006	0.010	9.053	0.056	0.056	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.740	0.852	13.297	0.065	0.065	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.065	-0.045	12.550	0.028	0.028	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.034	0.015	15.010	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.050	-0.038	6.970	-0.064	-0.064	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.836	-0.928	13.508	0.028	0.028	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.007	-0.003	10.260	0.040	0.040	0.000	0.000	0.000	0.000
16	A	21	PRO	0	0.004	0.006	12.068	-0.050	-0.050	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.910	-0.953	14.205	0.177	0.177	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.818	0.879	12.866	-0.466	-0.466	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.073	-0.035	10.003	0.067	0.067	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.008	0.024	12.550	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.025	-0.038	12.910	0.058	0.058	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.017	0.021	10.063	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.032	-0.016	10.620	-0.090	-0.090	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.012	-0.008	9.680	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.018	-0.003	5.755	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.021	0.019	7.989	-0.206	-0.206	0.000	0.000	0.000	0.000
27	A	32	SER	0	0.014	-0.020	8.665	0.177	0.177	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.022	0.032	9.427	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.042	-0.020	9.985	0.067	0.067	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.013	-0.009	5.314	0.312	0.312	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.019	0.005	6.955	-0.182	-0.182	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.058	-0.026	8.324	-0.117	-0.117	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.051	0.017	2.821	-1.024	0.303	0.285	-0.379	-1.233	0.002
34	A	39	CYS	0	-0.067	-0.002	5.847	-0.588	-0.588	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.037	0.023	6.031	0.384	0.454	-0.001	-0.002	-0.068	0.000
36	A	41	ALA	0	0.003	-0.006	7.717	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.029	-0.009	10.183	0.011	0.011	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.696	-0.786	11.009	0.471	0.471	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.010	-0.028	12.934	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.908	0.968	15.594	-0.263	-0.263	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.021	-0.051	13.003	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.004	0.018	15.930	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.033	0.019	12.643	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.917	0.952	10.356	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.023	0.012	6.628	0.006	0.006	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.019	-0.012	2.812	-1.234	-0.830	0.958	-0.354	-1.008	0.001
47	A	52	VAL	0	0.013	0.002	3.555	-0.512	0.598	0.553	-0.415	-1.248	-0.004
48	A	53	LYS	1	0.815	0.874	2.445	8.595	12.913	3.219	-1.750	-5.788	0.011
49	A	54	LYS	1	0.848	0.962	4.389	-0.873	-0.726	0.012	0.059	-0.217	0.001
50	A	55	LEU	0	0.046	0.009	5.099	-0.233	-0.233	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.032	-0.017	8.672	0.275	0.275	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.873	0.943	10.462	0.182	0.182	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.063	0.035	9.428	0.016	0.016	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.039	0.010	10.232	0.007	0.007	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.001	0.012	12.528	0.021	0.021	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.005	-0.004	11.743	0.029	0.029	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.096	0.032	11.974	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.036	-0.013	7.624	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	64	HIS	0	0.021	0.002	7.225	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.041	0.040	7.287	-0.099	-0.099	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.864	0.942	7.802	-0.156	-0.156	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.917	0.963	2.423	-2.135	-1.367	2.041	-0.570	-2.239	0.003
63	A	68	THR	0	-0.021	-0.014	3.896	-0.478	-0.108	0.006	-0.101	-0.276	0.000
64	A	69	TYR	0	0.031	0.024	6.244	-0.310	-0.310	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.824	0.901	2.716	-1.298	-0.340	0.191	-0.148	-1.000	0.001
66	A	71	GLU	-1	-0.781	-0.880	2.086	-43.008	-36.871	13.933	-6.778	-13.291	-0.059
67	A	72	LEU	0	-0.010	-0.006	3.637	-0.953	-1.144	0.079	0.708	-0.596	0.002
68	A	73	ARG	1	0.864	0.918	7.227	0.503	0.503	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.008	-0.002	2.351	-1.684	-0.402	2.016	-0.529	-2.769	0.001
70	A	75	LEU	0	-0.018	-0.015	2.597	-3.279	-0.005	2.325	-0.890	-4.709	0.004
71	A	76	LYS	1	0.723	0.824	5.429	0.717	0.717	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.053	-0.023	6.668	0.139	0.139	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.073	-0.015	2.491	-1.184	-0.407	1.087	-0.305	-1.558	-0.002
74	A	79	LYS	1	0.931	0.966	5.990	0.153	0.153	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.096	0.051	7.745	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.875	-0.927	8.807	0.120	0.120	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.039	-0.035	8.885	0.050	0.050	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.004	-0.009	3.314	-0.737	-0.069	0.071	-0.134	-0.606	0.000
79	A	84	ILE	0	-0.049	-0.013	1.961	-3.780	-1.265	4.525	-1.796	-5.244	0.005
80	A	85	GLY	0	0.063	0.035	4.755	-0.847	-0.633	-0.001	-0.011	-0.202	0.000
81	A	86	LEU	0	-0.082	-0.047	4.536	0.242	0.533	0.003	-0.030	-0.265	0.000
82	A	87	LEU	0	0.028	0.004	7.180	-0.214	-0.214	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.852	-0.922	7.746	0.269	0.269	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.020	0.012	7.253	0.256	0.256	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.009	-0.005	8.682	-0.056	-0.056	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.006	-0.023	10.935	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.003	0.006	13.721	0.013	0.013	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.043	-0.003	16.688	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.809	0.889	18.677	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.008	-0.009	21.650	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.049	0.024	19.324	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.950	-0.981	20.929	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.825	-0.894	21.187	0.002	0.002	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.060	-0.017	13.474	0.001	0.001	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.022	-0.035	16.314	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.941	-0.967	12.807	-0.139	-0.139	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.006	-0.003	8.045	0.038	0.038	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.041	0.013	7.405	-0.097	-0.097	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.009	0.001	2.891	-1.552	-0.703	1.537	-0.520	-1.866	0.001
100	A	105	VAL	0	0.026	0.013	3.608	0.005	1.477	0.245	-0.586	-1.131	-0.005
101	A	106	THR	0	0.007	0.009	2.593	-0.615	-1.993	5.126	-0.866	-2.882	-0.002
102	A	107	HIS	0	0.101	0.034	5.013	-0.499	-0.317	-0.001	-0.002	-0.179	0.000
103	A	108	LEU	0	-0.068	-0.018	5.543	0.067	0.067	0.000	0.000	0.000	0.000
104	A	109	MET	0	-0.023	-0.009	6.773	0.137	0.137	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.001	-0.005	8.705	-0.182	-0.182	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.041	-0.011	9.775	-0.041	-0.041	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.883	-0.941	7.488	-1.130	-1.130	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.000	0.017	9.571	0.128	0.128	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.023	-0.011	11.774	0.015	0.015	0.000	0.000	0.000	0.000
110	A	115	ASN	0	0.056	0.015	12.569	0.013	0.013	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.011	0.021	15.487	0.023	0.023	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.040	0.047	15.486	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.812	0.868	16.798	0.275	0.275	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.037	-0.026	18.681	0.025	0.025	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.023	0.006	18.019	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.789	0.883	19.761	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.026	-0.016	21.120	0.002	0.002	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.016	0.012	21.684	0.007	0.007	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.943	-0.972	24.428	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.845	-0.917	23.214	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.051	0.008	19.973	0.012	0.012	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.006	0.008	18.747	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.037	-0.031	17.954	0.007	0.007	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.061	0.035	17.363	0.002	0.002	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.005	0.004	14.310	0.004	0.004	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.011	-0.021	13.346	0.010	0.010	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.036	-0.046	13.379	0.006	0.006	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.032	-0.005	11.859	0.019	0.019	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.036	-0.014	8.403	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.027	-0.021	8.798	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.863	0.920	10.753	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.029	0.022	7.405	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.017	-0.021	5.754	-0.150	-0.150	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.851	0.908	7.721	0.021	0.021	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.044	0.040	5.901	0.007	0.007	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.019	-0.015	2.671	-1.504	-0.166	0.441	-0.277	-1.502	-0.003
137	A	142	HIS	0	-0.104	-0.085	5.610	0.106	0.106	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.039	-0.013	8.366	0.053	0.053	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.007	0.008	7.157	0.020	0.020	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.991	-1.004	9.056	0.189	0.189	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.028	0.011	2.986	-0.485	0.164	0.198	-0.130	-0.718	0.000
142	A	147	ILE	0	-0.023	-0.024	5.890	-0.193	-0.193	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.019	-0.022	2.449	-1.071	0.336	1.561	-0.652	-2.315	0.000
144	A	149	ARG	1	0.856	0.915	4.327	-1.327	-1.174	0.000	-0.001	-0.152	0.000
145	A	150	ASP	-1	-0.797	-0.879	6.107	-0.136	-0.136	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.009	0.008	5.371	-0.194	-0.194	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.836	0.900	7.748	0.345	0.345	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.034	0.011	9.304	-0.031	-0.031	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.053	0.025	8.030	0.123	0.123	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.055	-0.024	5.201	-1.435	-1.435	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.017	-0.004	6.030	0.591	0.591	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.018	0.016	5.693	-0.235	-0.235	0.000	0.000	0.000	0.000
153	A	158	VAL	0	0.007	0.006	7.781	0.216	0.216	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.016	-0.015	11.145	-0.089	-0.089	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.903	-0.982	13.241	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.819	-0.877	16.754	0.004	0.004	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.022	-0.005	15.962	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.865	-0.915	14.472	0.087	0.087	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.052	-0.034	8.857	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.861	0.929	6.706	-0.419	-0.419	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.009	0.008	2.562	-0.637	-0.140	0.642	-0.153	-0.986	-0.001
162	A	167	LEU	0	-0.043	-0.017	2.298	-4.426	-1.004	4.072	-2.139	-5.355	0.009
163	A	168	ASP	-1	-0.844	-0.935	1.879	-11.425	-9.715	12.404	-4.468	-9.646	0.023
164	A	169	PHE	0	0.043	0.010	2.272	-22.247	-16.299	8.921	-4.690	-10.179	-0.039
165	A	170	GLY	0	0.026	0.046	2.120	-1.474	-1.447	2.032	-0.255	-1.803	-0.001
166	A	171	LEU	0	-0.048	-0.022	3.196	0.943	0.926	-0.002	0.554	-0.536	-0.002
167	A	172	ALA	0	0.017	0.001	6.023	0.449	0.449	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.898	0.951	7.252	0.192	0.192	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.014	0.023	6.072	0.049	0.049	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.075	-0.039	10.456	0.021	0.021	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.842	-0.944	14.243	0.101	0.101	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.954	-0.979	17.277	-0.055	-0.055	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.962	-0.983	10.525	-0.239	-0.239	0.000	0.000	0.000	0.000
174	A	179	MET	0	0.012	-0.012	14.560	0.024	0.024	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.028	0.001	9.582	-0.136	-0.136	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.003	0.003	12.910	0.008	0.008	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.046	-0.030	14.653	0.047	0.047	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.039	0.019	14.398	0.031	0.031	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.002	0.013	15.962	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.083	0.028	12.020	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.882	0.942	14.431	0.097	0.097	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.035	-0.022	16.935	0.006	0.006	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.012	-0.045	12.918	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.879	0.961	13.711	-0.121	-0.121	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.026	0.024	14.065	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	191	PRO	0	-0.014	-0.009	15.918	0.012	0.012	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.739	-0.861	16.502	0.144	0.144	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.007	0.003	12.353	0.000	0.000	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.101	-0.053	16.685	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.053	0.001	18.756	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.001	0.007	20.664	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.033	0.007	20.768	0.008	0.008	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.031	-0.014	20.241	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.008	0.016	12.749	0.014	0.014	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.032	-0.016	16.023	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.068	0.086	14.526	0.047	0.047	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.067	0.018	10.302	0.017	0.017	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.035	-0.057	10.595	0.011	0.011	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.042	-0.021	10.068	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.685	-0.810	7.003	0.499	0.499	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.007	0.008	10.058	-0.039	-0.039	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.029	-0.003	13.097	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.014	-0.019	10.837	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.004	-0.002	10.407	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.038	0.019	12.748	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.082	-0.048	15.556	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.012	0.019	10.791	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.009	0.010	15.148	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.022	-0.011	17.409	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.848	-0.896	17.203	-0.159	-0.159	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.033	-0.020	15.582	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.027	0.002	19.653	0.002	0.002	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.075	-0.036	22.809	0.001	0.001	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.012	0.012	22.310	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.916	0.945	22.544	0.043	0.043	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.009	0.012	19.205	0.004	0.004	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.011	0.017	20.167	0.007	0.007	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.007	-0.017	19.802	0.006	0.006	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.030	0.018	21.090	0.004	0.004	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.008	0.017	22.561	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.019	-0.042	23.458	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.870	-0.941	24.077	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.070	0.024	22.980	0.001	0.001	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.018	-0.013	24.018	0.006	0.006	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.847	-0.901	26.551	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.004	-0.019	20.469	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.043	0.027	24.070	0.001	0.001	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.958	0.985	25.144	0.009	0.009	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.045	-0.020	24.950	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.003	0.009	20.830	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.011	-0.023	24.800	0.000	0.000	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.917	0.960	27.903	0.016	0.016	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.010	0.009	24.090	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.033	-0.023	24.046	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.009	0.018	27.505	0.002	0.002	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.004	-0.002	28.599	0.003	0.003	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.005	0.004	27.857	0.000	0.000	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.042	0.029	29.534	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.017	-0.015	31.011	0.003	0.003	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.894	-0.964	29.156	0.041	0.041	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.025	0.017	23.995	0.002	0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.030	0.019	27.436	0.005	0.005	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.913	0.958	29.930	-0.033	-0.033	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.792	0.854	24.204	-0.065	-0.065	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.029	0.014	25.039	0.008	0.008	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.016	-0.021	25.510	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.016	0.014	26.200	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.884	-0.956	27.991	0.034	0.034	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.022	0.022	29.909	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.035	0.004	25.813	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.879	0.948	27.819	-0.050	-0.050	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.008	-0.017	30.219	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.007	0.010	28.179	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.028	0.012	26.796	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.037	-0.015	30.530	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.104	-0.048	33.571	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.034	-0.010	30.258	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	0.002	-0.003	34.497	0.001	0.001	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.002	-0.007	34.853	0.000	0.000	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.032	-0.008	32.667	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.017	-0.004	33.569	0.003	0.003	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.942	0.984	26.153	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.047	-0.014	30.267	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.038	0.015	30.863	0.003	0.003	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.095	0.023	23.609	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.031	0.027	28.810	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.073	-0.052	30.780	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.030	0.001	27.064	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.029	-0.011	23.425	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.009	-0.005	27.879	0.002	0.002	0.000	0.000	0.000	0.000
271	A	276	GLY	0	0.000	-0.002	30.298	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.010	0.011	26.066	0.000	0.000	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.064	0.012	25.837	0.004	0.004	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.036	0.010	27.065	0.001	0.001	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.027	0.016	25.248	0.002	0.002	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.049	0.032	22.836	0.002	0.002	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.017	-0.010	22.978	0.002	0.002	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.844	-0.927	25.033	0.015	0.015	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.002	0.003	18.012	0.004	0.004	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.008	-0.008	19.610	0.006	0.006	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.949	-0.986	21.399	0.015	0.015	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.860	0.937	21.694	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.016	0.016	15.518	0.007	0.007	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.044	-0.006	18.349	0.013	0.013	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.039	-0.002	20.539	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.009	-0.014	20.773	0.011	0.011	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.811	-0.876	21.295	0.079	0.079	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.072	0.029	17.348	0.000	0.000	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.895	-0.944	18.696	0.091	0.091	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.830	0.908	21.115	-0.051	-0.051	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.718	0.842	15.472	-0.124	-0.124	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.007	0.030	17.417	0.002	0.002	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.041	-0.006	14.928	0.006	0.006	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.061	0.026	11.466	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.001	0.002	13.545	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.014	0.000	16.066	0.002	0.002	0.000	0.000	0.000	0.000
297	A	302	ALA	0	0.005	-0.013	15.887	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.028	-0.013	13.490	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.037	0.034	17.575	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.113	-0.050	20.575	0.000	0.000	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.025	0.001	22.303	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.047	-0.029	19.695	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.018	0.016	17.232	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.016	0.003	21.548	0.001	0.001	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.044	-0.017	23.558	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.040	-0.039	19.213	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.100	-0.049	19.266	0.003	0.003	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.833	-0.921	19.776	0.015	0.015	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.070	-0.023	19.453	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.948	-0.980	18.706	0.006	0.006	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.905	-0.932	17.891	0.025	0.025	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.804	-0.861	14.811	0.003	0.003	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.011	0.034	12.748	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.009	-0.017	11.590	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.017	-0.013	8.423	0.003	0.003	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.909	-0.952	10.591	-0.031	-0.031	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.022	-0.027	11.315	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.038	0.025	6.882	-0.093	-0.093	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.882	-0.915	11.136	0.003	0.003	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.010	-0.013	8.755	0.012	0.012	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.038	-0.022	11.881	0.036	0.036	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.033	-0.001	6.993	0.015	0.015	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.739	-0.868	7.102	0.263	0.263	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.072	-0.013	11.090	0.022	0.022	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.917	0.967	14.018	0.008	0.008	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.900	-0.949	14.318	0.040	0.040	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.061	-0.023	13.913	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.049	0.009	16.131	0.002	0.002	0.000	0.000	0.000	0.000
329	A	334	ILE	0	0.006	-0.013	14.437	-0.013	-0.013	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.878	-0.942	15.177	-0.111	-0.111	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.875	-0.932	16.993	-0.054	-0.054	0.000	0.000	0.000	0.000
332	A	337	TRP	0	0.007	0.006	10.852	-0.024	-0.024	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.909	0.965	12.827	0.054	0.054	0.000	0.000	0.000	0.000
334	A	339	SER	0	-0.073	-0.034	14.603	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.059	0.034	13.565	0.002	0.002	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.047	-0.033	10.210	-0.061	-0.061	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.014	-0.013	12.703	0.002	0.002	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.854	-0.925	16.104	-0.078	-0.078	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.902	-0.926	12.188	-0.265	-0.265	0.000	0.000	0.000	0.000
340	A	345	VAL	0	0.002	-0.006	10.933	0.006	0.006	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.036	-0.007	13.066	0.063	0.063	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.045	-0.017	16.088	0.026	0.026	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.027	0.002	10.639	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.014	-0.003	13.990	0.033	0.033	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.090	-0.051	13.074	0.001	0.001	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.920	-0.946	12.298	0.184	0.184	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:1PP)