FMO DATABASE

FMODB ID: PZ7NX

Calculation Name: 3HV5-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: R24

PDB ID: 3HV5

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. 1.20160629

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	-5763862.470036
FMO2-HF: Nuclear repulsion	5623148.949181
FMO2-HF: Total energy	-140713.520856
FMO2-MP2: Total energy	-141125.065659

3D Structure

Snapshot

Ligand structure

R24

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.
-144.368	-93.436	99.098	-41.669	-108.359	-0.010

Interactive mode: IFIE and PIEDA for fragment #347(A:361:R24)

Summations of interaction energy for fragment #347(A:361:R24)

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.
-144.368	-93.436	99.098	-41.669	-108.359	0.01

Interaction energy analysis for fragmet #347(A:361:R24)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.002

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	0.854	0.906	15.875	0.908	0.908	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.067	0.056	19.082	-0.025	-0.025	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.035	0.022	13.949	-0.031	-0.031	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.059	-0.065	15.007	0.141	0.141	0.000	0.000	0.000	0.000
5	A	10	ARG	1	1.004	1.003	17.148	0.089	0.089	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.016	0.004	15.617	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.947	-0.979	17.005	0.533	0.533	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.000	-0.004	11.824	0.096	0.096	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.019	-0.003	10.425	-0.329	-0.329	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.955	0.980	14.137	-0.624	-0.624	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.031	0.006	12.114	-0.140	-0.140	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.011	0.005	14.942	0.053	0.053	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.015	-0.005	7.403	-0.250	-0.250	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.925	-0.972	13.935	-0.378	-0.378	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.013	0.011	11.092	-0.250	-0.250	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.016	-0.007	12.210	0.175	0.175	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.863	-0.959	14.849	-0.408	-0.408	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.791	0.882	13.142	1.601	1.601	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.026	-0.023	10.399	0.004	0.004	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.018	0.036	13.388	0.217	0.217	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.016	-0.015	12.973	0.049	0.049	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.015	0.007	10.599	0.124	0.124	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.026	-0.008	8.337	-0.120	-0.120	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.034	-0.036	7.382	0.335	0.335	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.040	-0.018	2.576	-4.069	-1.745	2.055	-1.258	-3.121	0.013
26	A	31	GLY	0	0.050	0.051	2.581	0.986	4.642	2.171	-1.905	-3.922	0.016
27	A	32	SER	0	-0.034	-0.039	3.640	-5.404	-5.089	0.014	0.158	-0.487	0.002
28	A	33	GLY	0	0.023	0.019	6.438	0.249	0.249	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.049	-0.030	8.815	-0.522	-0.522	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.045	-0.034	4.821	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.045	0.016	6.765	-1.307	-1.307	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.042	-0.013	6.049	1.079	1.079	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.012	0.011	2.368	-5.715	-2.378	2.358	-1.392	-4.303	0.011
34	A	39	CYS	0	-0.038	0.009	5.355	1.506	1.857	-0.001	-0.015	-0.336	0.000
35	A	40	ALA	0	0.060	0.036	5.483	-1.018	-1.018	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.024	0.014	6.647	-0.102	-0.102	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.042	-0.023	9.503	-0.089	-0.089	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.697	-0.809	11.026	-1.425	-1.425	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.036	-0.028	12.774	0.053	0.053	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.901	0.962	15.730	1.094	1.094	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.023	-0.041	12.627	0.064	0.064	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.007	0.010	14.876	0.049	0.049	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.014	0.013	9.648	0.128	0.128	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.972	0.981	8.207	-0.275	-0.275	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.010	0.007	5.738	-0.237	-0.237	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.026	-0.011	2.733	-0.787	0.807	3.784	-1.552	-3.826	0.012
47	A	52	VAL	0	0.010	0.003	4.084	-2.985	-2.338	0.003	-0.109	-0.541	0.000
48	A	53	LYS	1	0.880	0.919	2.508	12.903	18.251	3.872	-2.738	-6.482	0.031
49	A	54	LYS	1	0.865	0.949	4.626	-1.112	-0.906	0.001	-0.044	-0.163	0.000
50	A	55	LEU	0	0.008	0.002	5.384	0.784	0.784	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.000	0.008	8.339	0.634	0.634	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.861	0.907	9.087	-0.108	-0.108	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.089	0.065	8.364	0.074	0.074	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.073	0.018	9.155	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.028	0.026	11.707	0.209	0.209	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.015	0.008	10.813	0.102	0.102	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.113	0.045	11.195	-0.133	-0.133	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.002	0.002	7.328	-0.097	-0.097	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.121	-0.076	6.578	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.061	0.049	6.629	-0.398	-0.398	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.819	0.915	6.885	0.409	0.409	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.912	0.948	2.655	-1.009	0.211	0.760	-0.395	-1.585	0.006
63	A	68	THR	0	0.014	0.016	2.899	-2.628	-1.485	0.302	-0.563	-0.882	-0.008
64	A	69	TYR	0	0.002	0.018	5.525	-0.659	-0.659	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.789	0.846	2.078	-1.120	0.065	1.698	-0.591	-2.292	0.002
66	A	71	GLU	-1	-0.777	-0.876	1.793	-51.644	-51.770	20.426	-8.006	-12.294	-0.074
67	A	72	LEU	0	-0.010	-0.002	3.527	-0.984	-1.178	0.078	0.710	-0.593	0.001
68	A	73	ARG	1	0.872	0.920	6.792	1.911	1.911	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.004	0.005	1.965	-1.408	-0.776	3.616	-0.722	-3.526	0.000
70	A	75	LEU	0	-0.003	-0.017	2.371	-3.317	-0.085	2.916	-1.140	-5.008	0.003
71	A	76	LYS	1	0.770	0.884	5.423	2.706	2.706	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.057	-0.018	6.451	0.261	0.261	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.089	-0.016	2.573	-0.765	0.057	0.919	-0.267	-1.474	-0.001
74	A	79	LYS	1	0.942	0.962	6.053	1.402	1.402	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.113	0.054	7.565	0.121	0.121	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.852	-0.926	8.848	-0.956	-0.956	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.013	0.006	8.915	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.025	-0.013	3.094	-0.596	0.159	0.144	-0.152	-0.747	0.000
79	A	84	ILE	0	-0.081	-0.041	2.164	-4.480	-1.222	1.892	-1.316	-3.833	0.006
80	A	85	GLY	0	0.050	0.034	4.760	-0.191	0.025	-0.001	-0.011	-0.204	0.000
81	A	86	LEU	0	-0.043	-0.035	4.549	-1.286	-1.084	-0.001	-0.012	-0.190	0.000
82	A	87	LEU	0	-0.023	-0.015	6.548	0.663	0.663	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.847	-0.932	7.043	-1.665	-1.665	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.011	0.015	6.584	-1.159	-1.159	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.016	-0.006	8.537	0.603	0.603	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.021	-0.048	10.690	-0.119	-0.119	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.004	-0.001	13.511	0.050	0.050	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.034	0.020	16.580	0.100	0.100	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.937	0.967	18.546	0.488	0.488	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.010	0.000	21.364	0.019	0.019	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.067	0.034	17.873	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.894	-0.965	19.826	-0.656	-0.656	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.944	-0.981	20.969	-0.580	-0.580	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.094	-0.029	12.924	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.032	-0.047	15.340	0.007	0.007	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.922	-0.941	12.865	-0.896	-0.896	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.010	0.012	7.853	0.026	0.026	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.001	-0.005	7.038	0.100	0.100	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.012	0.008	2.705	-1.374	0.023	0.360	-0.383	-1.374	0.000
100	A	105	VAL	0	0.014	0.015	3.252	-1.941	-0.803	0.061	-0.498	-0.701	-0.005
101	A	106	THR	0	0.041	0.022	2.482	-4.454	-1.161	1.703	-1.353	-3.643	-0.008
102	A	107	HIS	0	0.093	0.038	4.606	0.216	0.802	-0.001	-0.092	-0.492	0.000
103	A	108	LEU	0	-0.077	-0.032	2.212	-11.837	-8.645	4.944	-2.713	-5.423	-0.009
104	A	109	MET	0	-0.016	-0.019	1.904	-8.495	-13.773	18.298	-5.403	-7.617	0.032
105	A	110	GLY	0	-0.031	-0.022	2.911	-2.920	-1.547	0.669	-0.233	-1.808	-0.007
106	A	111	ALA	0	0.011	0.025	3.885	0.316	0.480	0.001	-0.001	-0.164	0.000
107	A	112	ASP	-1	-0.815	-0.907	6.938	1.245	1.245	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.021	-0.002	8.599	0.057	0.057	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.010	-0.012	11.432	0.090	0.090	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.048	-0.020	8.711	0.000	0.000	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.082	0.038	11.766	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.017	-0.012	14.668	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.857	0.935	12.853	-1.422	-1.422	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.079	-0.032	15.097	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.003	0.005	17.636	-0.039	-0.039	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.950	0.993	20.552	-0.203	-0.203	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.009	0.009	18.706	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.001	-0.015	22.691	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.754	-0.872	23.561	0.060	0.060	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.889	-0.934	23.047	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.067	0.035	17.205	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.026	-0.021	19.013	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.032	-0.023	18.138	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.087	0.057	17.091	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.015	-0.001	14.690	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.021	-0.027	13.382	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.056	-0.068	13.697	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.035	0.007	11.879	-0.133	-0.133	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.048	-0.019	8.415	-0.067	-0.067	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.016	-0.022	9.059	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.841	0.917	11.285	0.535	0.535	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.039	0.019	7.459	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.024	-0.014	6.017	-0.128	-0.128	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.863	0.911	7.808	0.394	0.394	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.035	0.037	5.873	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.022	-0.015	2.751	-1.366	-0.174	0.343	-0.244	-1.291	-0.002
137	A	142	HIS	0	-0.112	-0.092	6.015	0.072	0.072	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.035	-0.012	8.536	0.016	0.016	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.008	0.013	7.360	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.936	-0.970	9.342	-0.371	-0.371	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.063	-0.017	3.080	-0.436	0.119	0.080	-0.096	-0.539	0.000
142	A	147	ILE	0	-0.033	-0.023	6.078	-0.091	-0.091	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.009	-0.013	2.351	-1.115	0.315	1.750	-0.734	-2.446	0.000
144	A	149	ARG	1	0.875	0.926	4.141	-0.586	-0.452	0.000	0.003	-0.137	0.000
145	A	150	ASP	-1	-0.878	-0.926	5.912	0.238	0.238	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.059	0.038	5.395	-0.037	-0.037	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.874	0.934	7.838	-0.744	-0.744	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.059	0.020	9.208	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.020	0.010	8.953	-0.189	-0.189	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.011	-0.001	5.158	-0.482	-0.482	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.035	-0.010	5.750	0.180	0.180	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.039	0.015	5.742	0.072	0.072	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.031	-0.020	7.834	-0.073	-0.073	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.018	0.002	9.147	0.238	0.238	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.955	-0.993	10.650	-0.060	-0.060	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.888	-0.932	13.435	-0.159	-0.159	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.120	-0.065	14.316	0.008	0.008	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.872	-0.920	12.064	-0.557	-0.557	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.055	-0.028	8.816	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.849	0.928	6.663	1.620	1.620	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.007	-0.004	2.283	-0.259	-0.208	1.454	-0.252	-1.253	-0.001
162	A	167	LEU	0	-0.037	-0.027	1.960	-3.454	-1.305	6.775	-3.265	-5.659	0.011
163	A	168	ASP	-1	-0.920	-0.958	2.108	-12.591	-10.544	7.412	-0.962	-8.497	0.010
164	A	169	PHE	0	0.043	0.004	2.436	-15.170	-9.702	7.970	-3.723	-9.714	-0.035
165	A	170	GLY	0	0.002	0.031	4.017	3.379	3.855	0.000	-0.017	-0.459	0.000
166	A	171	LEU	0	0.013	-0.012	2.905	-4.006	-2.564	0.273	-0.383	-1.333	0.004
167	A	172	ALA	0	-0.018	-0.017	6.821	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.851	0.927	8.937	-0.789	-0.789	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.065	0.045	11.021	0.294	0.294	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.019	-0.024	13.453	-0.218	-0.218	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.769	-0.887	16.294	0.762	0.762	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.828	-0.883	16.941	1.249	1.249	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.874	-0.940	10.575	2.601	2.601	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.123	-0.058	14.735	-0.052	-0.052	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.082	-0.088	16.708	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.012	0.000	18.441	-0.069	-0.069	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.059	-0.017	10.429	-0.086	-0.086	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.017	0.016	12.195	-0.125	-0.125	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.008	0.007	13.861	0.022	0.022	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.009	-0.034	11.259	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.766	0.867	13.856	-0.625	-0.625	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.013	-0.006	16.629	-0.054	-0.054	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.017	-0.028	12.803	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.879	0.966	10.205	-0.457	-0.457	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.031	0.015	13.908	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.008	0.007	15.892	0.013	0.013	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.718	-0.862	16.461	0.143	0.143	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.030	-0.014	11.775	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.071	-0.019	16.143	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.040	-0.012	18.865	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.066	-0.025	17.985	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.008	0.007	18.642	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.008	-0.018	17.926	0.014	0.014	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.032	-0.012	17.331	0.001	0.001	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.009	0.016	10.857	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.104	0.058	13.209	0.013	0.013	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.106	0.029	9.645	0.019	0.019	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.024	-0.010	10.917	0.027	0.027	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.043	-0.025	10.196	0.015	0.015	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.719	-0.847	6.996	0.339	0.339	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.001	0.003	10.301	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.014	0.006	13.362	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.002	-0.013	10.883	0.017	0.017	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.003	0.004	10.667	0.024	0.024	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.046	0.018	12.953	0.007	0.007	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.083	-0.037	15.487	0.013	0.013	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.010	0.007	10.857	0.032	0.032	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.011	0.024	15.345	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.003	-0.008	17.425	0.004	0.004	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.860	-0.909	17.608	0.561	0.561	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.003	0.005	15.813	0.020	0.020	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.063	-0.016	19.847	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.121	-0.056	23.000	0.008	0.008	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.006	-0.001	22.337	0.007	0.007	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.909	0.950	22.484	-0.282	-0.282	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.038	0.024	18.866	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.017	0.004	20.182	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.000	-0.017	19.976	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.048	0.028	20.947	0.015	0.015	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.014	0.004	21.864	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.008	-0.018	22.619	0.042	0.042	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.821	-0.906	23.058	0.372	0.372	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.052	-0.005	17.854	0.011	0.011	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.003	0.002	22.664	-0.024	-0.024	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.844	-0.920	25.744	0.338	0.338	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.027	0.018	19.694	0.013	0.013	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.017	0.004	21.998	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.854	0.927	24.441	-0.297	-0.297	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.028	-0.021	24.399	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.025	0.027	20.193	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.025	-0.023	24.453	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.889	0.956	27.605	-0.243	-0.243	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.002	0.019	24.103	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.004	-0.006	23.525	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.009	0.009	27.022	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.055	-0.034	28.353	0.005	0.005	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.003	-0.007	27.429	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.056	0.044	29.553	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.016	-0.009	31.876	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.933	-0.981	29.129	0.000	0.000	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.038	0.025	24.783	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.007	-0.006	28.378	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.921	0.958	30.897	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.774	0.873	24.656	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.010	0.014	26.637	0.002	0.002	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.046	0.009	28.673	0.002	0.002	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.015	0.000	29.990	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.861	-0.962	31.750	0.045	0.045	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.003	0.004	33.083	0.004	0.004	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.015	0.018	29.352	0.008	0.008	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.940	0.987	31.386	-0.034	-0.034	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.022	0.005	33.162	0.004	0.004	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.012	0.008	30.656	0.005	0.005	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.017	0.010	28.673	0.007	0.007	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.032	-0.041	32.669	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.106	-0.042	36.060	0.000	0.000	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.011	0.002	31.176	0.008	0.008	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.014	-0.017	35.686	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.021	-0.006	34.875	0.002	0.002	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.002	0.004	31.684	0.003	0.003	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.015	0.013	32.993	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.819	0.889	27.767	-0.083	-0.083	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.011	0.010	29.962	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.019	-0.014	30.237	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.083	0.030	23.292	0.012	0.012	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.029	0.015	28.702	0.010	0.010	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.060	-0.039	30.799	0.000	0.000	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.061	-0.008	27.760	0.008	0.008	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.017	-0.010	23.857	0.017	0.017	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.004	-0.007	28.278	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.009	-0.005	30.662	0.011	0.011	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.006	0.009	26.017	0.000	0.000	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.007	-0.030	25.893	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.027	0.001	26.976	0.002	0.002	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.003	0.010	25.490	0.000	0.000	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.065	0.027	22.875	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.029	-0.012	23.103	0.006	0.006	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.822	-0.887	25.058	0.008	0.008	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.002	0.015	18.356	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.042	-0.005	19.410	0.000	0.000	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.819	-0.896	21.621	0.094	0.094	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.813	0.905	21.771	0.002	0.002	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.001	0.017	15.711	0.000	0.000	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.047	-0.014	18.369	0.011	0.011	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.009	0.016	20.754	0.007	0.007	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.001	-0.011	20.958	0.004	0.004	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.821	-0.902	21.424	0.027	0.027	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.071	0.028	17.483	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.905	-0.931	18.940	-0.023	-0.023	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.808	0.891	21.115	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.700	0.851	15.892	-0.105	-0.105	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.009	0.023	17.629	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.030	-0.004	15.249	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.052	0.018	11.709	0.010	0.010	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.015	0.001	13.822	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.001	-0.006	16.194	0.020	0.020	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.011	-0.008	15.989	0.011	0.011	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.002	-0.004	13.869	0.017	0.017	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.033	0.036	17.843	0.002	0.002	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.089	-0.047	20.832	0.010	0.010	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.021	0.000	22.693	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.078	-0.061	20.003	0.006	0.006	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.012	0.003	17.438	0.012	0.012	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.015	0.005	21.752	-0.022	-0.022	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.059	-0.021	23.994	0.006	0.006	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.059	-0.054	19.231	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.056	-0.038	19.538	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.800	-0.898	20.081	-0.293	-0.293	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.095	-0.046	19.897	-0.026	-0.026	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.995	-0.990	20.174	-0.326	-0.326	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.880	-0.928	17.614	-0.542	-0.542	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.781	-0.840	15.012	-0.299	-0.299	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.005	0.041	12.758	0.031	0.031	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.030	-0.028	11.767	0.000	0.000	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.011	-0.015	8.605	-0.050	-0.050	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.901	-0.940	10.690	-0.842	-0.842	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.021	-0.023	11.711	-0.030	-0.030	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.032	0.021	6.649	-0.233	-0.233	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.862	-0.896	11.287	-0.734	-0.734	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.053	0.019	9.033	-0.077	-0.077	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.052	-0.047	11.191	0.061	0.061	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.002	-0.004	6.020	0.087	0.087	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.702	-0.825	6.353	-0.705	-0.705	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.081	-0.005	10.406	0.095	0.095	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.933	0.973	13.330	0.741	0.741	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.918	-0.955	13.192	-0.397	-0.397	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.026	-0.017	13.530	0.014	0.014	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.006	-0.007	14.867	0.021	0.021	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.038	-0.020	13.192	-0.083	-0.083	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.847	-0.940	13.975	-0.768	-0.768	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.866	-0.926	15.988	-0.626	-0.626	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.010	-0.016	10.279	-0.132	-0.132	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.874	0.960	11.811	0.646	0.646	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.040	0.012	13.522	-0.093	-0.093	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.014	0.014	12.806	-0.052	-0.052	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.045	-0.043	9.953	-0.258	-0.258	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.021	-0.010	11.892	-0.180	-0.180	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.854	-0.929	15.361	-1.130	-1.130	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.945	-0.977	11.451	-1.893	-1.893	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.021	-0.018	11.356	-0.169	-0.169	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.048	-0.010	13.216	0.041	0.041	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.018	-0.011	16.124	0.023	0.023	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.046	-0.015	10.171	-0.038	-0.038	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.025	-0.009	14.063	0.164	0.164	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.079	-0.037	12.605	-0.117	-0.117	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.916	-0.948	11.553	-1.316	-1.316	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:R24)