FMO DATABASE

FMODB ID: XRR8X

Calculation Name: 3HV4-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: L51

PDB ID: 3HV4

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

Apendix: None

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
LigandResidueName	L51
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5763905.603806
FMO2-HF: Nuclear repulsion	5623340.754323
FMO2-HF: Total energy	-140564.849483
FMO2-MP2: Total energy	-140975.677408

3D Structure

Snapshot

Ligand structure

L51

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.
-133.492	-79.616	82.407	-36.282	-100.002	-0.002

Interactive mode: IFIE and PIEDA for fragment #347(A:361:L51)

Summations of interaction energy for fragment #347(A:361:L51)

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.
-133.492	-79.616	82.407	-36.282	-100.002	0.002

Interaction energy analysis for fragmet #347(A:361:L51)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.024

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	0.849	0.905	16.206	0.267	0.267	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.081	0.053	19.272	-0.055	-0.055	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.023	0.018	13.973	0.041	0.041	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.075	-0.093	14.944	0.031	0.031	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.977	0.977	17.209	0.300	0.300	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.031	0.010	15.545	0.084	0.084	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.950	-0.970	16.946	-0.361	-0.361	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.010	-0.008	11.685	0.070	0.070	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.008	-0.001	10.409	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.957	0.983	11.944	0.993	0.993	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.048	-0.027	12.030	-0.110	-0.110	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.050	0.031	15.265	0.104	0.104	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.025	0.014	7.318	-0.184	-0.184	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.932	-0.968	13.928	-0.317	-0.317	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.001	-0.005	11.104	-0.133	-0.133	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.014	0.000	12.108	0.086	0.086	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.834	-0.938	14.579	0.068	0.068	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.830	0.924	12.816	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.026	-0.019	10.218	0.169	0.169	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.028	0.056	13.224	-0.087	-0.087	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.051	-0.038	13.316	0.217	0.217	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.028	0.018	10.525	0.182	0.182	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.019	-0.009	8.120	-0.303	-0.303	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.029	-0.019	7.471	0.625	0.625	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.007	0.013	2.487	-2.675	-0.678	1.530	-0.919	-2.607	0.011
26	A	31	GLY	0	0.035	0.025	2.792	-5.256	-3.800	0.403	-0.784	-1.076	-0.006
27	A	32	SER	0	-0.093	-0.064	4.523	0.919	1.013	-0.001	-0.003	-0.091	0.000
28	A	33	GLY	0	0.065	0.035	7.045	-0.222	-0.222	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.035	-0.026	9.753	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.021	-0.009	4.686	0.397	0.661	-0.001	-0.008	-0.255	0.000
31	A	36	GLY	0	0.016	0.008	6.442	-0.809	-0.809	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.087	-0.038	6.880	0.098	0.098	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.039	0.022	2.470	-4.702	-1.225	1.416	-1.237	-3.657	0.013
34	A	39	CYS	0	-0.081	-0.013	5.354	-0.539	-0.369	-0.001	-0.009	-0.160	0.000
35	A	40	ALA	0	0.083	0.043	5.312	1.044	1.044	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.011	-0.007	6.779	-1.034	-1.034	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.002	0.017	9.589	0.381	0.381	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.714	-0.798	11.374	0.249	0.249	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.045	-0.032	13.214	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.890	0.955	15.411	-0.125	-0.125	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.021	-0.068	12.970	0.016	0.016	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.009	0.005	15.168	0.003	0.003	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.009	0.014	9.900	0.102	0.102	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.931	0.963	7.661	-1.818	-1.818	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.030	0.001	6.236	0.302	0.302	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.004	-0.005	2.636	-1.837	0.764	1.356	-1.067	-2.889	0.008
47	A	52	VAL	0	-0.005	0.003	4.017	-3.479	-2.855	0.005	-0.108	-0.521	0.000
48	A	53	LYS	1	0.907	0.944	2.891	11.220	16.066	2.242	-2.103	-4.985	0.023
49	A	54	LYS	1	0.874	0.951	4.442	-0.341	-0.148	0.001	-0.040	-0.153	0.000
50	A	55	LEU	0	0.008	0.002	5.267	0.135	0.135	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.009	0.000	8.556	0.722	0.722	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.887	0.925	9.224	0.888	0.888	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.083	0.059	8.400	0.087	0.087	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.074	0.018	9.173	0.042	0.042	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.007	0.009	11.725	0.148	0.148	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.025	0.014	11.244	0.099	0.099	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.104	0.034	11.462	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.005	0.009	7.469	-0.056	-0.056	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.124	-0.067	6.761	0.032	0.032	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.076	0.055	6.661	-0.283	-0.283	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.848	0.938	7.210	0.205	0.205	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.934	0.952	2.413	-0.367	0.236	1.502	-0.422	-1.683	0.005
63	A	68	THR	0	-0.010	-0.003	2.843	-2.523	-1.265	0.405	-0.692	-0.971	-0.009
64	A	69	TYR	0	0.001	0.014	5.515	-0.445	-0.445	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.789	0.861	2.191	-1.604	-0.188	1.351	-0.525	-2.242	0.003
66	A	71	GLU	-1	-0.777	-0.887	1.834	-51.626	-52.313	23.288	-8.808	-13.793	-0.076
67	A	72	LEU	0	0.001	0.011	3.690	-0.922	-0.883	0.069	0.461	-0.569	0.002
68	A	73	ARG	1	0.903	0.951	6.915	1.178	1.178	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.000	0.002	2.023	-1.664	-1.410	4.590	-0.905	-3.940	-0.002
70	A	75	LEU	0	-0.011	-0.022	2.420	-3.278	0.042	3.331	-1.109	-5.542	0.006
71	A	76	LYS	1	0.779	0.876	5.181	1.377	1.508	-0.001	-0.002	-0.129	0.000
72	A	77	HIS	0	-0.060	-0.015	6.620	0.190	0.190	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.090	-0.020	2.811	-0.880	0.041	0.554	-0.215	-1.259	-0.001
74	A	79	LYS	1	0.945	0.967	6.141	0.169	0.169	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.098	0.064	7.309	0.073	0.073	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.841	-0.914	8.585	0.794	0.794	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.023	-0.032	8.866	0.053	0.053	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.021	-0.005	2.959	-0.600	0.144	0.281	-0.159	-0.865	0.000
79	A	84	ILE	0	-0.073	-0.019	2.292	-4.352	-1.063	1.477	-1.154	-3.612	0.004
80	A	85	GLY	0	0.069	0.024	4.419	-0.675	-0.461	-0.001	-0.023	-0.191	0.000
81	A	86	LEU	0	-0.046	-0.034	4.534	-0.490	-0.261	-0.001	-0.009	-0.220	0.000
82	A	87	LEU	0	-0.002	0.000	6.714	0.351	0.351	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.861	-0.929	7.166	-0.454	-0.454	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.001	0.019	6.639	-0.726	-0.726	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.030	-0.007	8.617	0.362	0.362	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.025	-0.064	10.844	-0.168	-0.168	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.013	-0.001	13.400	0.085	0.085	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.039	0.005	16.438	0.068	0.068	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.947	0.957	18.668	0.307	0.307	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.016	-0.009	21.320	0.022	0.022	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.056	0.031	17.980	-0.062	-0.062	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.909	-0.973	19.845	-0.496	-0.496	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.937	-0.952	21.474	-0.456	-0.456	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.086	-0.032	13.060	-0.059	-0.059	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.026	-0.040	15.270	-0.070	-0.070	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.909	-0.929	12.966	-1.134	-1.134	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.006	0.008	8.195	0.098	0.098	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.011	0.005	7.099	-0.134	-0.134	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.014	0.006	2.828	-1.252	0.016	0.218	-0.310	-1.176	0.000
100	A	105	VAL	0	0.018	0.012	3.232	-1.406	-0.188	0.067	-0.563	-0.722	-0.006
101	A	106	THR	0	0.028	0.019	2.741	-3.638	-0.709	0.796	-1.021	-2.703	-0.004
102	A	107	HIS	0	0.082	0.034	4.931	1.107	1.107	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.067	-0.036	2.641	-5.759	-1.400	1.815	-1.977	-4.198	0.002
104	A	109	MET	0	-0.010	-0.015	1.894	-7.931	-7.771	8.431	-2.494	-6.097	0.020
105	A	110	GLY	0	0.022	0.041	4.238	-2.290	-1.962	0.015	-0.098	-0.244	0.001
106	A	111	ALA	0	-0.066	-0.031	4.522	-0.571	-0.379	-0.001	-0.022	-0.170	0.000
107	A	112	ASP	-1	-0.837	-0.907	5.920	1.355	1.355	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.037	0.003	7.917	-0.406	-0.406	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.027	-0.025	11.079	-0.140	-0.140	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.043	-0.024	8.653	0.029	0.029	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.068	0.025	11.237	-0.124	-0.124	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.043	-0.009	14.238	-0.080	-0.080	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.836	0.931	15.821	-0.288	-0.288	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.054	-0.025	15.024	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.033	-0.005	17.557	0.042	0.042	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.986	1.010	19.674	-0.305	-0.305	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.011	-0.002	18.093	0.017	0.017	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.015	-0.003	22.123	-0.049	-0.049	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.748	-0.890	23.348	0.391	0.391	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.882	-0.931	22.902	0.515	0.515	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.028	-0.001	16.730	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.007	-0.013	19.055	0.059	0.059	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.056	-0.026	18.123	0.039	0.039	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.066	0.040	16.539	0.027	0.027	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.014	-0.016	14.428	0.068	0.068	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.010	-0.021	13.329	0.070	0.070	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.040	-0.058	13.681	0.023	0.023	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.027	0.013	11.797	0.097	0.097	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.030	-0.007	8.455	0.040	0.040	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.011	-0.017	8.921	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.794	0.909	11.257	-0.678	-0.678	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.046	0.014	7.403	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.038	-0.031	5.949	-0.104	-0.104	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.859	0.931	7.912	-0.394	-0.394	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.031	0.034	5.869	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.007	0.006	2.853	-1.307	-0.155	0.349	-0.234	-1.266	-0.002
137	A	142	HIS	0	-0.112	-0.097	6.020	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.059	-0.016	8.579	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.002	0.007	7.657	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.955	-0.978	9.407	0.225	0.225	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.033	0.002	3.178	-0.410	0.087	0.058	-0.083	-0.472	0.000
142	A	147	ILE	0	-0.033	-0.034	6.249	-0.119	-0.119	0.000	0.000	0.000	0.000
143	A	148	HIS	0	0.012	0.000	2.565	-1.445	0.204	1.028	-0.583	-2.094	0.000
144	A	149	ARG	1	0.856	0.918	4.302	-1.023	-0.923	0.000	-0.003	-0.096	0.000
145	A	150	ASP	-1	-0.850	-0.928	6.076	-0.611	-0.611	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.047	0.032	5.435	-0.069	-0.069	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.839	0.903	7.792	0.445	0.445	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.024	0.016	9.144	0.211	0.211	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.016	-0.003	8.314	0.325	0.325	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.002	0.012	4.984	-0.429	-0.429	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.022	0.001	5.744	0.689	0.689	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.052	0.020	5.007	-0.237	-0.090	-0.001	-0.013	-0.134	0.000
153	A	158	VAL	0	-0.033	-0.030	7.112	-0.466	-0.466	0.000	0.000	0.000	0.000
154	A	159	ASN	0	0.000	0.009	8.757	0.070	0.070	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.964	-0.993	10.084	1.322	1.322	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.877	-0.920	12.933	0.964	0.964	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.131	-0.060	13.785	-0.155	-0.155	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.858	-0.907	11.523	1.245	1.245	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.039	-0.029	8.813	0.344	0.344	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.877	0.943	6.131	-1.855	-1.855	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.006	-0.008	2.280	-0.024	0.012	1.446	-0.260	-1.222	-0.001
162	A	167	LEU	0	-0.060	-0.049	2.004	-3.842	-0.823	6.748	-3.132	-6.634	0.012
163	A	168	ASP	-1	-0.914	-0.958	2.178	-12.718	-9.303	6.318	-1.500	-8.233	0.009
164	A	169	PHE	0	0.015	-0.002	2.438	-15.057	-10.057	11.325	-4.096	-12.229	-0.010
165	A	170	GLY	0	0.011	0.029	3.926	-2.065	-1.602	-0.001	-0.020	-0.442	0.000
166	A	171	LEU	0	-0.040	-0.028	3.720	-1.957	-1.466	0.001	-0.033	-0.460	0.000
167	A	172	ALA	0	-0.056	-0.029	7.419	0.712	0.712	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.919	0.955	8.071	0.982	0.982	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.036	0.011	10.566	0.213	0.213	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.099	-0.045	13.004	-0.216	-0.216	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.852	-0.912	11.022	-1.674	-1.674	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.827	-0.928	13.505	-0.530	-0.530	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.788	-0.869	16.817	-0.364	-0.364	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.006	0.044	11.013	0.045	0.045	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.025	-0.022	13.103	0.095	0.095	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.007	-0.012	13.438	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.005	-0.014	14.517	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.032	0.008	10.696	0.105	0.105	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.024	0.031	13.905	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.022	-0.025	11.262	0.027	0.027	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.747	0.821	13.860	0.323	0.323	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.059	-0.010	16.624	0.027	0.027	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.014	-0.043	12.770	0.023	0.023	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.875	0.954	10.300	-0.058	-0.058	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.032	0.020	14.157	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.032	0.004	16.116	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.782	-0.894	16.656	0.184	0.184	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.003	0.006	12.129	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.067	-0.023	16.388	-0.049	-0.049	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.016	-0.018	19.118	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.073	-0.026	17.181	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.008	0.019	18.699	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.049	-0.044	17.633	0.019	0.019	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.014	-0.005	17.265	0.007	0.007	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.022	0.027	10.914	0.047	0.047	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.090	0.046	13.275	0.051	0.051	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.083	0.026	10.126	0.019	0.019	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.012	0.007	11.089	0.054	0.054	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.041	-0.025	10.277	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.703	-0.843	7.054	0.977	0.977	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.016	0.003	10.392	0.013	0.013	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.008	0.005	13.456	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.003	0.002	10.973	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.005	0.000	10.634	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.041	0.008	13.022	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.112	-0.056	15.477	-0.039	-0.039	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.017	0.017	10.914	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.022	0.036	15.407	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.024	0.010	17.579	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.854	-0.909	17.732	0.255	0.255	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.034	-0.019	15.767	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.048	-0.008	19.776	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.108	-0.054	22.981	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.004	0.005	22.405	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.936	0.967	21.881	-0.140	-0.140	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.006	0.001	19.149	0.009	0.009	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.008	0.015	20.210	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.004	-0.014	19.878	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.011	0.007	21.057	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.010	0.006	22.067	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.047	-0.039	22.541	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.824	-0.906	23.002	-0.136	-0.136	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.057	0.007	17.613	0.016	0.016	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.039	-0.021	22.861	0.029	0.029	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.842	-0.929	25.765	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.005	-0.002	19.867	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.020	0.006	22.724	0.026	0.026	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.925	0.967	24.641	0.039	0.039	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.039	-0.025	24.217	0.016	0.016	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.022	0.023	20.382	0.014	0.014	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.027	-0.014	24.628	0.013	0.013	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.895	0.966	27.666	-0.044	-0.044	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.005	0.013	24.271	0.002	0.002	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.011	-0.027	23.670	0.003	0.003	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.007	0.016	27.121	0.000	0.000	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.036	-0.026	28.512	0.001	0.001	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.036	0.003	27.979	0.006	0.006	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.045	0.037	29.526	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.060	0.002	31.607	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.995	-1.005	29.999	0.089	0.089	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.054	0.050	25.148	0.002	0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.020	-0.027	28.757	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.894	0.939	31.182	-0.054	-0.054	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.849	0.937	24.791	-0.118	-0.118	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.011	0.018	26.731	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.001	-0.009	28.876	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.010	-0.001	29.425	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.911	-0.969	31.728	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.010	-0.016	30.559	0.003	0.003	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.045	0.011	29.437	0.000	0.000	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.924	0.972	31.300	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.038	0.010	33.281	0.007	0.007	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.002	0.020	28.029	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.030	-0.025	29.259	0.000	0.000	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.012	-0.021	32.745	0.005	0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.030	0.008	36.009	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.079	-0.024	30.775	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.014	-0.003	35.453	0.003	0.003	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.007	-0.001	35.099	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.012	-0.002	32.322	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.009	0.010	33.167	0.004	0.004	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.882	0.944	27.743	-0.143	-0.143	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.002	0.007	29.887	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.015	-0.022	30.339	0.017	0.017	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.068	0.037	23.434	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.033	0.027	28.705	0.007	0.007	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.080	-0.038	31.024	0.003	0.003	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.062	-0.027	27.621	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.006	-0.013	23.839	0.002	0.002	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.005	-0.011	28.278	0.006	0.006	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.019	-0.008	30.673	0.006	0.006	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.005	0.015	26.207	0.014	0.014	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.040	0.019	26.105	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.033	-0.006	27.044	0.006	0.006	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.005	0.001	25.476	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.065	0.031	22.822	0.008	0.008	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.027	-0.007	23.074	0.003	0.003	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.830	-0.916	25.153	0.217	0.217	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.011	0.015	18.335	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.040	-0.006	19.411	0.001	0.001	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.848	-0.919	21.603	0.164	0.164	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.836	0.927	21.819	-0.230	-0.230	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.019	-0.002	15.540	0.003	0.003	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.033	-0.004	18.519	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.015	0.015	20.781	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.018	-0.003	21.064	0.012	0.012	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.853	-0.944	21.700	0.137	0.137	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.021	0.012	17.653	0.010	0.010	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.856	-0.924	19.032	0.166	0.166	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.832	0.906	21.284	-0.129	-0.129	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.735	0.881	16.318	-0.246	-0.246	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.014	0.016	17.688	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.037	0.003	15.207	0.031	0.031	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.066	0.026	11.748	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.016	0.002	13.835	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.015	-0.018	16.132	0.000	0.000	0.000	0.000	0.000	0.000
297	A	302	ALA	0	0.002	0.000	16.013	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.012	-0.006	13.944	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.043	0.032	17.715	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.094	-0.043	20.847	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.018	-0.008	22.727	0.013	0.013	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.099	-0.072	19.897	0.009	0.009	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.028	0.014	17.415	0.024	0.024	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.012	0.013	21.634	0.007	0.007	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.052	-0.018	23.822	-0.030	-0.030	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.055	-0.053	19.235	0.025	0.025	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.068	-0.036	19.430	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.773	-0.898	20.143	0.321	0.321	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.107	-0.039	19.684	0.014	0.014	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.982	-0.982	20.012	0.226	0.226	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.862	-0.921	17.343	0.456	0.456	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.798	-0.864	14.872	0.480	0.480	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.001	0.023	12.718	-0.035	-0.035	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.039	-0.032	11.857	0.040	0.040	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.001	-0.012	8.600	-0.014	-0.014	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.921	-0.951	10.671	0.034	0.034	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.014	-0.022	11.932	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.022	0.007	6.843	-0.163	-0.163	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.857	-0.891	11.502	-0.232	-0.232	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.035	-0.001	9.174	-0.080	-0.080	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.057	-0.054	11.405	-0.024	-0.024	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.006	-0.011	6.132	0.001	0.001	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.700	-0.838	6.422	-0.237	-0.237	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.113	-0.031	10.459	0.024	0.024	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.932	0.967	13.328	0.334	0.334	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.926	-0.964	13.262	-0.306	-0.306	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.038	-0.022	13.563	0.016	0.016	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.001	-0.010	15.065	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.031	-0.020	13.142	-0.043	-0.043	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.863	-0.939	14.229	-0.669	-0.669	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.835	-0.909	15.968	-0.467	-0.467	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.016	-0.006	10.387	-0.060	-0.060	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.891	0.975	11.817	0.607	0.607	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.043	0.008	13.521	-0.040	-0.040	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.035	-0.004	12.757	-0.024	-0.024	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.032	-0.044	10.043	-0.146	-0.146	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.006	0.001	11.984	-0.068	-0.068	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.837	-0.924	15.472	-0.637	-0.637	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.926	-0.949	11.579	-0.902	-0.902	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.011	0.001	11.553	-0.073	-0.073	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.043	-0.018	13.413	0.110	0.110	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.059	-0.039	16.547	0.058	0.058	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.044	-0.013	10.246	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.025	-0.009	14.202	0.087	0.087	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.084	-0.037	12.863	-0.026	-0.026	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.913	-0.952	11.989	0.136	0.136	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:L51)