FMO DATABASE

FMODB ID: X11ZX

Calculation Name: 3ROC-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6h)-yl}-n-(2-hydroxyethyl)-4-methylbenzamide

ligand 3-letter code: 29A

PDB ID: 3ROC

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5794987.278366
FMO2-HF: Nuclear repulsion	5654104.265595
FMO2-HF: Total energy	-140883.012771
FMO2-MP2: Total energy	-141292.834735

3D Structure

Snapshot

Ligand structure

29A

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.
-93.274	-57.527	58.357	-24.802	-69.301	-0.054

Interactive mode: IFIE and PIEDA for fragment #347(A:401:29A)

Summations of interaction energy for fragment #347(A:401:29A)

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.
-93.274	-57.527	58.357	-24.802	-69.301	0.054

Interaction energy analysis for fragmet #347(A:401:29A)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.037

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	0.873	0.916	14.848	-0.882	-0.882	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.091	0.053	18.025	-0.082	-0.082	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.024	0.026	12.751	0.127	0.127	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.050	-0.028	14.125	-0.162	-0.162	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.971	0.987	15.946	-0.106	-0.106	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.001	0.003	14.413	-0.071	-0.071	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.971	-0.984	16.153	-0.295	-0.295	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.031	0.014	11.019	0.017	0.017	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.036	0.013	9.289	0.146	0.146	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.959	0.985	13.444	0.502	0.502	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.058	-0.023	12.070	0.008	0.008	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.006	-0.001	15.074	0.118	0.118	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.058	0.015	6.356	0.028	0.028	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.943	-0.984	12.906	0.343	0.343	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.012	0.005	9.727	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.026	-0.010	10.912	-0.064	-0.064	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.899	-0.974	13.498	1.491	1.491	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.913	0.967	11.167	-2.180	-2.180	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.053	-0.031	8.816	0.358	0.358	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.003	-0.003	12.115	-0.334	-0.334	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.020	-0.020	11.940	0.273	0.273	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.004	0.012	9.349	0.563	0.563	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.005	0.001	6.134	-1.152	-1.152	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.002	-0.006	5.959	1.242	1.242	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.011	0.009	2.202	-5.334	-1.849	3.725	-1.642	-5.568	0.014
26	A	31	GLY	0	0.016	-0.005	2.388	-6.995	-6.464	2.469	-0.922	-2.078	-0.020
27	A	32	SER	0	-0.048	-0.029	4.832	1.854	2.096	-0.001	-0.015	-0.226	0.000
28	A	33	GLY	0	0.020	0.015	3.956	-1.434	-1.382	0.001	-0.049	-0.005	0.000
29	A	34	ALA	0	0.031	0.022	4.725	0.136	0.337	-0.001	-0.005	-0.196	0.000
30	A	35	TYR	0	0.016	-0.008	7.441	0.282	0.282	0.000	0.000	0.000	0.000
31	A	36	GLY	0	-0.010	-0.018	7.232	0.426	0.426	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.023	0.012	7.249	-0.885	-0.885	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.021	0.007	2.581	-2.565	0.239	0.961	-0.949	-2.817	0.007
34	A	39	CYS	0	-0.047	-0.003	5.121	-1.500	-1.500	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.043	0.035	3.956	0.921	1.372	0.001	-0.082	-0.371	0.000
36	A	41	ALA	0	-0.005	-0.011	6.056	-2.097	-2.097	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.009	0.002	9.455	1.014	1.014	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.768	-0.876	10.297	2.313	2.313	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.034	-0.036	12.163	-0.148	-0.148	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.915	0.971	14.240	-1.705	-1.705	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.023	-0.025	12.261	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.005	0.003	14.951	-0.094	-0.094	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.004	0.008	10.096	0.284	0.284	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.960	0.981	7.547	-7.007	-7.007	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.013	0.000	6.128	0.720	0.720	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.007	0.006	2.776	-1.972	0.376	1.758	-1.198	-2.908	0.008
47	A	52	VAL	0	0.009	-0.003	3.134	-5.275	-2.787	0.607	-1.199	-1.895	-0.001
48	A	53	LYS	1	0.883	0.950	2.581	-1.572	2.344	2.564	-1.925	-4.554	0.016
49	A	54	LYS	1	0.878	0.956	4.031	-0.628	-0.269	0.006	-0.068	-0.297	0.000
50	A	55	LEU	0	-0.031	-0.017	7.159	-0.479	-0.479	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.021	-0.002	9.528	0.173	0.173	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.914	0.963	12.539	0.665	0.665	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.047	0.032	12.273	-0.078	-0.078	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.098	0.028	14.110	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.031	-0.004	17.675	0.031	0.031	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.024	0.000	19.384	0.015	0.015	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.106	0.043	19.469	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.019	0.021	17.244	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.090	-0.054	15.402	-0.140	-0.140	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.036	0.022	14.559	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.851	0.943	15.244	0.563	0.563	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.924	0.968	10.178	1.277	1.277	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.046	-0.035	10.469	-0.169	-0.169	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.027	0.027	10.263	0.017	0.017	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.802	0.873	10.900	1.019	1.019	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.881	-0.955	4.674	-3.068	-2.883	-0.001	-0.007	-0.177	0.000
67	A	72	LEU	0	-0.022	0.001	6.776	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.895	0.941	8.027	0.308	0.308	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.035	-0.007	7.828	0.118	0.118	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.015	-0.017	2.451	-2.210	-0.508	1.437	-0.901	-2.238	0.002
71	A	76	LYS	1	0.792	0.892	6.006	0.042	0.042	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.062	-0.022	8.686	0.099	0.099	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.079	-0.020	7.558	0.056	0.056	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.928	0.964	9.027	-0.587	-0.587	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.105	0.051	10.859	0.018	0.018	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.845	-0.912	11.109	1.489	1.489	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.008	-0.007	10.417	0.309	0.309	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.027	-0.015	7.720	-0.465	-0.465	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.060	-0.012	2.607	-1.595	-0.184	2.321	-0.614	-3.118	0.002
80	A	85	GLY	0	0.093	0.045	5.409	-1.132	-1.132	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.074	-0.041	2.511	-0.230	0.655	0.986	-0.569	-1.302	0.006
82	A	87	LEU	0	-0.004	0.003	5.124	-0.401	-0.265	-0.001	-0.006	-0.129	0.000
83	A	88	ASP	-1	-0.867	-0.940	5.788	1.355	1.355	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.008	0.002	5.311	0.152	0.152	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.024	-0.002	7.327	-0.137	-0.137	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.004	-0.023	9.902	-0.082	-0.082	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.019	-0.008	12.635	0.052	0.052	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.018	0.017	15.460	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.930	0.963	17.762	-0.322	-0.322	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.005	-0.004	20.498	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.069	0.036	19.517	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.932	-0.977	20.663	0.059	0.059	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.949	-0.974	20.238	0.188	0.188	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.070	-0.025	12.807	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.048	-0.050	16.842	-0.106	-0.106	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.917	-0.941	12.471	-0.158	-0.158	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.018	-0.001	7.614	0.086	0.086	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.007	0.008	6.658	-0.175	-0.175	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.017	0.012	2.339	-2.134	-0.455	2.466	-1.513	-2.632	0.013
100	A	105	VAL	0	0.007	0.000	2.284	-4.264	-3.078	2.992	-1.514	-2.665	-0.015
101	A	106	THR	0	0.021	0.012	2.868	-1.784	0.266	4.291	-0.756	-5.585	0.004
102	A	107	HIS	0	0.074	0.028	4.335	1.230	1.514	0.003	-0.059	-0.227	0.000
103	A	108	LEU	0	-0.070	-0.042	2.569	-5.411	-1.185	3.809	-2.712	-5.323	0.000
104	A	109	MET	0	-0.009	-0.003	2.060	-7.637	-9.058	8.211	-1.953	-4.835	0.028
105	A	110	GLY	0	0.005	-0.008	1.835	-12.037	-14.874	10.863	-2.946	-5.080	0.033
106	A	111	ALA	0	-0.001	0.006	2.635	-13.919	-10.617	5.055	-2.313	-6.044	-0.014
107	A	112	ASP	-1	-0.831	-0.918	2.250	-13.030	-12.364	3.404	0.291	-4.360	-0.027
108	A	113	LEU	0	0.076	0.023	3.505	1.505	1.722	0.035	0.028	-0.280	0.000
109	A	114	ASN	0	0.001	-0.002	6.572	1.206	1.206	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.151	-0.076	3.317	-3.162	-2.073	0.033	-0.350	-0.772	-0.003
111	A	116	ILE	0	0.047	0.034	6.725	0.833	0.833	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.014	0.017	9.650	0.406	0.406	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.923	0.945	10.817	3.444	3.444	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.089	-0.040	12.458	0.097	0.097	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.029	0.024	13.340	0.265	0.265	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.891	0.960	15.391	0.547	0.547	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.034	0.026	12.997	0.119	0.119	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.003	-0.002	17.483	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.762	-0.894	19.315	-0.156	-0.156	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.872	-0.940	20.758	0.156	0.156	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.028	0.015	15.788	-0.056	-0.056	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.023	-0.013	16.199	0.000	0.000	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.004	-0.007	17.088	0.051	0.051	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.084	0.049	14.703	-0.080	-0.080	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.011	-0.006	10.866	0.042	0.042	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.007	-0.020	13.638	-0.073	-0.073	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.037	-0.021	15.775	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.020	-0.002	12.919	0.319	0.319	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.039	-0.008	11.518	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.016	-0.023	13.807	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.846	0.930	15.730	-0.980	-0.980	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.037	0.017	13.603	0.030	0.030	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.061	-0.047	13.887	-0.122	-0.122	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.899	0.963	15.863	-0.219	-0.219	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.048	0.038	11.944	0.019	0.019	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.018	0.019	10.685	-0.062	-0.062	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.091	-0.064	14.179	0.043	0.043	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.049	-0.025	17.470	0.025	0.025	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.016	0.009	15.082	0.035	0.035	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.975	-0.993	17.180	-0.390	-0.390	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.044	-0.001	12.006	-0.098	-0.098	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.014	-0.018	15.494	0.031	0.031	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.046	-0.014	8.870	0.211	0.211	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.904	0.921	13.187	0.891	0.891	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.836	-0.913	12.162	-2.685	-2.685	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.062	0.048	11.428	-0.347	-0.347	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.886	0.947	8.852	3.794	3.794	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.052	0.022	8.557	-0.250	-0.250	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.025	0.001	4.943	0.040	0.040	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.122	-0.046	4.228	-1.300	-1.147	0.000	-0.022	-0.132	0.000
151	A	156	LEU	0	0.007	0.007	5.703	1.042	1.042	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.019	0.008	2.928	-3.031	-1.952	0.102	-0.293	-0.887	0.001
153	A	158	VAL	0	-0.028	-0.029	3.822	0.820	1.099	0.003	-0.016	-0.266	0.000
154	A	159	ASN	0	-0.001	0.008	5.819	0.474	0.474	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.948	-0.996	7.328	4.947	4.947	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.898	-0.938	10.552	1.683	1.683	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.134	-0.064	10.895	-0.648	-0.648	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.850	-0.902	10.064	3.007	3.007	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.038	-0.029	8.211	0.531	0.531	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.908	0.951	5.382	-5.539	-5.397	-0.001	-0.003	-0.138	0.000
161	A	166	ILE	0	-0.013	-0.012	7.180	-0.654	-0.654	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.001	-0.005	3.016	-2.152	0.046	0.260	-0.503	-1.955	0.000
163	A	168	ASP	-1	-0.895	-0.964	4.274	-6.562	-6.303	-0.001	-0.017	-0.241	0.000
164	A	169	PHE	0	0.052	0.016	5.912	0.418	0.418	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.024	0.013	8.725	-0.041	-0.041	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.067	-0.043	7.289	0.271	0.271	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.015	0.008	11.424	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.760	0.866	9.685	2.925	2.925	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.002	0.009	13.779	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.056	-0.056	16.542	-0.162	-0.162	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.893	-0.924	18.989	-1.308	-1.308	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.905	-0.943	22.047	-0.958	-0.958	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.800	-0.863	17.985	-1.822	-1.822	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.043	-0.029	20.881	-0.043	-0.043	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.036	-0.041	20.526	0.058	0.058	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.047	-0.061	17.185	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.019	-0.019	11.462	-0.123	-0.123	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.058	-0.029	9.840	-0.320	-0.320	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.074	0.034	11.963	0.121	0.121	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.107	-0.040	12.271	-0.109	-0.109	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.964	0.960	14.409	1.756	1.756	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.006	0.013	14.491	0.030	0.030	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.019	-0.028	13.090	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.878	0.942	16.570	1.621	1.621	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.037	0.028	19.048	0.066	0.066	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.010	0.010	22.182	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.744	-0.869	24.997	-0.704	-0.704	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.005	-0.003	20.191	0.012	0.012	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.076	-0.017	20.915	-0.030	-0.030	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.029	-0.022	25.235	0.030	0.030	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.060	-0.018	26.423	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.019	-0.003	27.390	0.033	0.033	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.019	-0.017	24.694	-0.053	-0.053	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.051	-0.013	25.773	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.002	0.039	19.937	0.001	0.001	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.105	0.084	23.667	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.070	0.000	19.218	-0.037	-0.037	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.014	-0.031	20.213	-0.063	-0.063	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.036	-0.022	19.433	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.718	-0.844	16.224	-1.180	-1.180	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.003	0.007	17.836	-0.048	-0.048	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.007	0.005	19.919	0.037	0.037	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.001	-0.015	15.332	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.004	0.011	15.437	-0.102	-0.102	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.055	0.027	16.712	0.012	0.012	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.095	-0.047	17.234	0.020	0.020	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.003	0.002	11.932	-0.065	-0.065	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.026	0.025	15.200	0.014	0.014	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.015	-0.001	17.379	0.042	0.042	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.875	-0.918	13.921	-2.018	-2.018	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.014	-0.009	12.274	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.001	0.019	16.276	0.104	0.104	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.097	-0.062	19.983	0.036	0.036	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.042	-0.011	17.484	0.053	0.053	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.895	0.940	18.272	0.795	0.795	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.035	0.028	16.110	0.048	0.048	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.014	0.003	18.237	0.104	0.104	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.016	-0.023	19.979	0.108	0.108	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.014	-0.001	19.623	-0.082	-0.082	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.000	0.001	20.636	0.046	0.046	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.064	-0.049	21.225	-0.100	-0.100	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.799	-0.899	23.446	-0.976	-0.976	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.052	0.004	23.033	-0.067	-0.067	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.057	-0.016	25.234	0.046	0.046	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.851	-0.921	25.647	-0.922	-0.922	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.018	0.006	20.698	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.014	-0.004	24.524	0.037	0.037	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.913	0.962	27.273	0.696	0.696	0.000	0.000	0.000	0.000
229	A	234	LEU	0	0.001	0.008	23.934	0.056	0.056	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.001	0.000	23.038	0.039	0.039	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.000	-0.016	26.542	0.051	0.051	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.914	0.981	26.056	0.734	0.734	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.052	-0.026	25.715	0.033	0.033	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.005	-0.022	27.377	0.046	0.046	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.020	0.030	30.349	0.035	0.035	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.003	-0.002	32.534	-0.025	-0.025	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.014	-0.024	33.492	0.020	0.020	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.051	0.042	35.571	0.016	0.016	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.009	-0.018	38.399	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.907	-0.963	37.961	-0.274	-0.274	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.030	0.022	32.321	0.001	0.001	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.004	-0.008	36.602	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.855	0.921	38.544	0.288	0.288	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.831	0.916	33.951	0.354	0.354	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.024	0.010	34.434	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.022	0.014	35.519	0.012	0.012	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.032	0.018	34.988	0.021	0.021	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.796	-0.903	36.896	-0.344	-0.344	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.019	-0.013	36.317	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.015	0.006	34.323	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.848	0.913	35.810	0.354	0.354	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.037	0.025	38.562	0.014	0.014	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.009	0.023	32.093	0.003	0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.016	-0.007	33.532	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.052	-0.041	36.182	0.005	0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.043	-0.024	39.335	0.024	0.024	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.078	-0.019	33.605	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.022	-0.011	38.048	0.022	0.022	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.013	-0.008	37.743	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.020	0.011	33.214	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.015	0.013	36.462	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.970	0.998	31.448	0.355	0.355	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.046	-0.016	31.534	0.008	0.008	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.002	-0.030	33.261	0.004	0.004	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.055	0.039	26.319	0.008	0.008	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.082	0.039	29.742	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.033	-0.022	31.949	0.009	0.009	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.061	-0.023	27.252	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.026	-0.020	23.343	-0.046	-0.046	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.027	-0.027	27.694	0.026	0.026	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.005	0.009	29.271	0.029	0.029	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.004	0.026	25.039	0.015	0.015	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.044	0.019	25.648	0.015	0.015	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.048	0.002	27.275	-0.028	-0.028	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.009	0.013	27.075	-0.018	-0.018	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.032	0.012	23.312	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.037	-0.019	24.906	-0.053	-0.053	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.807	-0.880	27.189	-0.223	-0.223	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.016	0.008	21.836	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.010	-0.014	21.180	-0.042	-0.042	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.981	-0.992	24.581	-0.355	-0.355	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.843	0.913	27.094	0.205	0.205	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.024	0.002	19.882	-0.022	-0.022	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.043	-0.017	21.697	-0.052	-0.052	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.022	0.025	25.425	0.002	0.002	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.006	-0.004	27.904	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.815	-0.910	28.919	-0.418	-0.418	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.049	0.018	26.457	0.017	0.017	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.867	-0.927	28.121	-0.359	-0.359	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.823	0.907	30.605	0.306	0.306	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.719	0.852	24.465	0.640	0.640	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.023	0.014	24.358	0.020	0.020	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.051	0.004	24.162	-0.032	-0.032	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.074	0.026	19.959	0.010	0.010	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.014	0.005	21.889	0.047	0.047	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.000	-0.007	24.068	0.002	0.002	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.011	-0.012	22.419	0.017	0.017	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.012	-0.003	19.912	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.033	0.035	23.546	0.038	0.038	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.107	-0.052	25.427	0.013	0.013	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.031	-0.003	26.476	0.027	0.027	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.074	-0.053	20.512	0.012	0.012	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.013	-0.008	19.516	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.003	0.004	23.906	0.057	0.057	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.099	-0.051	23.453	0.085	0.085	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.030	-0.024	20.150	0.074	0.074	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.096	-0.056	23.080	0.022	0.022	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.810	-0.904	24.024	0.477	0.477	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.089	-0.046	24.444	0.017	0.017	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.980	-0.975	25.859	0.334	0.334	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.902	-0.944	20.809	0.900	0.900	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.799	-0.867	20.355	0.341	0.341	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.005	-0.012	18.078	-0.110	-0.110	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.022	-0.018	18.679	-0.055	-0.055	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.022	-0.013	15.366	0.075	0.075	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.900	-0.939	16.847	0.339	0.339	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.037	-0.037	17.364	-0.061	-0.061	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.004	0.004	12.689	0.025	0.025	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.842	-0.892	16.930	-0.182	-0.182	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.039	0.004	16.026	-0.113	-0.113	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.021	-0.028	18.105	-0.043	-0.043	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.018	-0.015	13.920	0.000	0.000	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.697	-0.837	15.363	-0.778	-0.778	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.098	-0.026	19.343	-0.022	-0.022	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.908	0.958	21.543	0.228	0.228	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.900	-0.945	22.454	-0.445	-0.445	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.018	-0.015	21.404	0.031	0.031	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.008	0.005	23.819	-0.044	-0.044	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.007	-0.017	20.207	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.881	-0.949	20.548	-0.172	-0.172	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.881	-0.937	21.541	-0.147	-0.147	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.016	-0.010	17.386	0.011	0.011	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.893	0.969	16.826	0.144	0.144	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.030	0.002	16.959	0.054	0.054	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.002	0.021	17.190	0.040	0.040	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.034	-0.036	11.645	0.007	0.007	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.011	-0.004	13.295	0.093	0.093	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.868	-0.933	15.288	0.187	0.187	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.926	-0.968	11.798	0.237	0.237	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.029	-0.016	10.301	0.107	0.107	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.055	-0.026	11.972	0.117	0.117	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.037	-0.016	14.973	0.059	0.059	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.042	-0.008	8.429	0.005	0.005	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.021	-0.005	12.304	0.002	0.002	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.085	-0.038	10.861	0.031	0.031	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.911	-0.950	10.107	1.395	1.395	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:29A)