FMO DATABASE

FMODB ID: XN4QX

Calculation Name: 3HV6-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea

ligand 3-letter code: R39

PDB ID: 3HV6

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	R39=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5780343.798973
FMO2-HF: Nuclear repulsion	5639847.60251
FMO2-HF: Total energy	-140496.196462
FMO2-MP2: Total energy	-140906.693305

3D Structure

Snapshot

Ligand structure

R39

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.
-289.815	-250.569	98.469	-40.426	-97.292	0.143

Interactive mode: IFIE and PIEDA for fragment #347(A:361:R39)

Summations of interaction energy for fragment #347(A:361:R39)

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.
-289.815	-250.569	98.469	-40.426	-97.292	-0.143

Interaction energy analysis for fragmet #347(A:361:R39)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.970

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	0.845	0.898	17.777	14.164	14.164	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.104	0.073	20.858	0.209	0.209	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.009	0.016	15.733	-0.569	-0.569	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.026	-0.010	15.788	0.966	0.966	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.942	0.975	18.321	13.077	13.077	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.026	0.007	15.926	0.439	0.439	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.950	-0.977	17.554	-15.543	-15.543	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.003	-0.018	12.224	0.068	0.068	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.025	0.011	12.178	0.156	0.156	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.951	0.973	14.904	14.503	14.503	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.034	0.006	12.621	0.518	0.518	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.048	0.018	15.506	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.009	-0.010	8.073	-0.810	-0.810	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.947	-0.979	15.122	-13.720	-13.720	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.008	0.008	12.119	-0.621	-0.621	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.016	-0.005	13.742	1.172	1.172	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.860	-0.944	16.084	-14.081	-14.081	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.800	0.900	13.645	19.970	19.970	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.061	-0.048	11.382	-0.655	-0.655	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.016	-0.007	14.129	0.728	0.728	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.009	-0.017	13.091	-0.721	-0.721	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.000	0.010	10.602	-1.268	-1.268	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.015	0.008	9.863	2.557	2.557	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.027	-0.009	8.429	-3.422	-3.422	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.031	-0.006	3.525	-1.069	-0.636	0.015	-0.062	-0.387	0.000
26	A	31	GLY	0	0.040	0.024	5.919	1.023	1.023	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.041	-0.049	6.640	-0.316	-0.316	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.008	-0.003	8.884	-0.686	-0.686	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.009	-0.004	10.241	-1.009	-1.009	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.098	-0.065	2.590	2.633	4.508	0.648	-0.657	-1.866	-0.003
31	A	36	GLY	0	0.055	0.016	6.449	-3.620	-3.620	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.012	0.006	6.167	-3.019	-3.019	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.003	-0.021	2.232	-2.194	-0.547	1.937	-0.793	-2.791	-0.002
34	A	39	CYS	0	-0.030	0.012	5.332	1.911	2.034	-0.001	-0.006	-0.116	0.000
35	A	40	ALA	0	0.024	0.021	5.588	-3.509	-3.509	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.000	-0.006	6.560	3.666	3.666	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.007	-0.004	9.111	-1.196	-1.196	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.725	-0.845	11.411	-19.721	-19.721	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.031	-0.037	13.091	0.926	0.926	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.883	0.952	16.248	16.614	16.614	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.004	-0.017	12.951	0.401	0.401	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.003	0.014	15.156	0.442	0.442	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.002	0.014	9.570	-0.450	-0.450	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.962	0.976	7.440	24.459	24.459	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.006	-0.003	6.238	-1.321	-1.321	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.012	-0.009	2.408	-2.849	-1.600	1.308	-0.741	-1.816	-0.002
47	A	52	VAL	0	0.005	-0.001	4.320	2.085	2.392	0.000	-0.041	-0.265	0.000
48	A	53	LYS	1	0.894	0.955	3.342	42.540	45.676	0.363	-1.111	-2.388	0.013
49	A	54	LYS	1	0.861	0.955	5.500	22.308	22.308	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.002	-0.002	5.395	-0.649	-0.649	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.019	-0.003	8.281	2.443	2.443	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.920	0.957	9.053	16.578	16.578	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.078	0.056	8.311	0.580	0.580	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.079	0.013	9.208	0.264	0.264	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.018	0.000	11.666	0.834	0.834	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.021	-0.004	11.687	0.591	0.591	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.112	0.045	11.464	-0.652	-0.652	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.021	-0.005	8.057	-0.516	-0.516	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.119	-0.071	7.133	-0.547	-0.547	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.067	0.042	6.937	-1.114	-1.114	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.837	0.927	7.174	12.699	12.699	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.899	0.965	2.388	18.555	18.073	2.823	-0.511	-1.829	0.006
63	A	68	THR	0	0.016	-0.006	2.838	-4.528	-3.158	0.381	-0.771	-0.979	-0.010
64	A	69	TYR	0	0.003	0.024	5.509	-1.199	-1.199	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.777	0.846	2.209	15.423	16.833	1.316	-0.465	-2.260	0.002
66	A	71	GLU	-1	-0.799	-0.872	1.893	-84.095	-80.591	18.819	-8.768	-13.555	-0.075
67	A	72	LEU	0	-0.010	-0.003	3.467	-1.150	-1.779	0.093	1.295	-0.760	0.002
68	A	73	ARG	1	0.881	0.944	6.746	16.089	16.089	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.001	0.007	2.049	-1.960	-0.655	3.880	-0.914	-4.272	-0.001
70	A	75	LEU	0	-0.002	-0.012	2.814	-3.286	0.511	1.488	-0.941	-4.343	0.007
71	A	76	LYS	1	0.762	0.861	5.254	17.459	17.593	-0.001	-0.002	-0.132	0.000
72	A	77	HIS	0	-0.040	-0.014	6.005	0.682	0.682	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.100	-0.020	2.327	0.048	0.319	2.206	-0.427	-2.050	-0.002
74	A	79	LYS	1	0.936	0.965	5.757	15.959	15.959	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.110	0.060	7.383	0.195	0.195	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.864	-0.930	8.538	-18.448	-18.448	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.021	-0.008	8.841	-0.414	-0.414	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.022	-0.019	2.866	-1.311	-0.497	0.442	-0.188	-1.068	0.000
79	A	84	ILE	0	-0.086	-0.024	2.265	-5.464	-2.324	2.406	-1.382	-4.165	0.011
80	A	85	GLY	0	0.086	0.037	4.487	2.385	2.597	-0.001	-0.020	-0.192	0.000
81	A	86	LEU	0	-0.057	-0.040	4.968	-3.947	-3.947	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.005	-0.011	7.176	2.075	2.075	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.846	-0.916	8.437	-18.305	-18.305	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.014	0.006	8.166	-2.765	-2.765	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.016	0.002	10.011	1.751	1.751	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.004	-0.022	12.250	-0.763	-0.763	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.004	-0.002	15.051	0.384	0.384	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.048	0.005	18.134	0.754	0.754	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.923	0.942	20.110	11.140	11.140	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.015	-0.003	22.630	0.390	0.390	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.080	0.039	17.787	-0.547	-0.547	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.906	-0.970	19.985	-11.047	-11.047	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.924	-0.948	21.789	-12.010	-12.010	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.067	-0.030	13.132	-0.661	-0.661	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.019	-0.024	15.638	0.063	0.063	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.936	-0.956	13.521	-18.353	-18.353	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.030	0.003	9.082	0.629	0.629	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.007	0.008	8.791	-1.406	-1.406	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.006	0.006	3.832	0.828	1.301	0.004	-0.053	-0.423	0.000
100	A	105	VAL	0	0.011	0.007	5.258	-2.551	-2.551	0.000	0.000	0.000	0.000
101	A	106	THR	0	0.019	0.017	2.769	-6.641	-3.971	0.580	-1.111	-2.140	-0.010
102	A	107	HIS	0	0.099	0.036	4.518	-1.922	-1.624	-0.001	-0.074	-0.223	0.000
103	A	108	LEU	0	-0.087	-0.035	2.010	-16.926	-15.168	5.161	-2.460	-4.460	-0.027
104	A	109	MET	0	0.009	-0.003	1.725	5.896	-5.934	23.205	-5.980	-5.395	0.015
105	A	110	GLY	0	0.001	0.001	2.524	-11.017	-9.710	0.977	-0.107	-2.178	-0.020
106	A	111	ALA	0	-0.022	-0.013	4.675	-0.988	-0.830	-0.001	-0.011	-0.146	0.000
107	A	112	ASP	-1	-0.836	-0.905	4.588	-38.923	-38.779	-0.001	-0.014	-0.129	0.000
108	A	113	LEU	0	0.047	0.013	5.962	3.503	3.503	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.014	-0.019	8.934	4.381	4.381	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.088	-0.040	7.783	5.179	5.179	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.045	0.036	10.030	0.545	0.545	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.028	0.024	12.570	1.621	1.621	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.873	0.928	12.448	22.586	22.586	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.057	-0.025	16.560	0.662	0.662	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.088	-0.030	18.970	1.036	1.036	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.906	0.958	19.574	12.613	12.613	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.033	0.034	15.268	-0.171	-0.171	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.002	-0.021	19.779	0.624	0.624	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.762	-0.896	21.246	-11.992	-11.992	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.830	-0.872	21.959	-13.135	-13.135	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.048	0.025	17.669	-0.604	-0.604	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.034	-0.014	17.732	-0.783	-0.783	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.006	0.000	17.882	-0.524	-0.524	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.089	0.045	15.143	-0.215	-0.215	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.015	-0.006	12.349	-0.811	-0.811	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.015	-0.030	13.184	-0.620	-0.620	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.028	-0.018	13.400	-0.308	-0.308	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.037	0.005	11.720	-0.900	-0.900	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.042	-0.012	8.314	-0.545	-0.545	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.013	-0.018	8.854	0.113	0.113	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.833	0.922	11.037	15.858	15.858	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.027	0.006	7.278	0.169	0.169	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.056	-0.038	5.752	0.079	0.079	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.860	0.926	7.785	12.810	12.810	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.043	0.031	5.691	0.456	0.456	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.007	0.000	2.625	-1.091	0.130	0.499	-0.255	-1.465	-0.002
137	A	142	HIS	0	-0.098	-0.078	5.875	0.900	0.900	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.066	-0.020	8.529	0.568	0.568	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.013	0.014	7.475	0.410	0.410	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.938	-0.966	9.598	-12.056	-12.056	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.074	-0.023	3.219	-0.725	-0.160	0.088	-0.101	-0.552	0.000
142	A	147	ILE	0	-0.040	-0.035	5.964	0.079	0.079	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.014	-0.017	2.533	-0.573	0.941	1.489	-0.633	-2.369	0.000
144	A	149	ARG	1	0.888	0.916	4.233	14.099	14.218	0.000	0.001	-0.119	0.000
145	A	150	ASP	-1	-0.797	-0.882	6.031	-21.189	-21.189	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.042	0.035	5.427	-1.896	-1.896	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.877	0.929	7.680	25.704	25.704	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.041	0.023	9.264	-2.042	-2.042	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.023	0.003	7.749	-0.909	-0.909	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.025	-0.011	5.238	-10.553	-10.553	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.023	0.003	5.918	1.635	1.635	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.001	0.000	3.206	-3.416	-2.428	0.111	-0.347	-0.752	0.001
153	A	158	VAL	0	-0.008	-0.024	5.035	3.819	3.953	-0.001	-0.007	-0.127	0.000
154	A	159	ASN	0	0.046	0.019	6.581	-5.566	-5.566	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.952	-0.987	8.366	-19.399	-19.399	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.904	-0.940	11.401	-17.804	-17.804	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.092	-0.046	11.937	1.035	1.035	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.888	-0.927	10.253	-20.485	-20.485	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.033	-0.023	8.340	-2.321	-2.321	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.860	0.924	5.115	29.222	29.222	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.003	0.007	2.526	-3.726	-3.340	0.899	-0.190	-1.095	-0.001
162	A	167	LEU	0	-0.019	-0.006	2.321	-10.439	-4.695	4.237	-3.022	-6.959	0.008
163	A	168	ASP	-1	-0.865	-0.938	1.891	-39.112	-36.920	12.339	-4.648	-9.884	0.027
164	A	169	PHE	0	0.037	-0.004	2.064	-31.287	-23.308	9.826	-6.464	-11.341	-0.071
165	A	170	GLY	0	0.019	0.016	2.756	-2.594	-3.178	0.934	1.579	-1.929	-0.009
166	A	171	LEU	0	-0.144	-0.078	3.896	5.081	5.475	0.002	-0.024	-0.372	0.000
167	A	172	ALA	0	0.074	0.043	6.590	1.579	1.579	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.698	0.802	8.118	22.126	22.126	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.044	-0.033	9.872	2.183	2.183	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.008	-0.006	5.550	0.058	0.058	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.831	-0.899	8.588	-27.993	-27.993	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.841	-0.904	10.856	-19.249	-19.249	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.832	-0.897	10.410	-24.182	-24.182	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.004	0.011	8.233	1.140	1.140	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.102	-0.052	12.084	1.230	1.230	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.039	0.026	13.191	1.019	1.019	0.000	0.000	0.000	0.000
177	A	182	TYR	0	0.019	0.013	14.197	0.081	0.081	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.010	-0.002	11.832	-0.074	-0.074	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.032	0.034	14.001	-0.742	-0.742	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.015	-0.033	11.288	0.008	0.008	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.811	0.882	13.877	14.083	14.083	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.018	-0.016	16.566	0.342	0.342	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.031	-0.067	12.611	0.176	0.176	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.848	0.933	9.874	16.449	16.449	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.054	0.027	13.739	0.471	0.471	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.000	0.001	15.664	-0.034	-0.034	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.720	-0.851	16.131	-11.447	-11.447	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.015	-0.012	11.847	0.100	0.100	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.053	-0.021	16.011	-0.080	-0.080	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.098	-0.027	18.803	0.301	0.301	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.041	-0.029	17.479	0.011	0.011	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.022	0.004	18.112	0.287	0.287	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.028	-0.008	17.966	-0.296	-0.296	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.020	0.007	16.929	-0.385	-0.385	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.020	0.016	10.498	-0.199	-0.199	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.042	0.012	13.357	-0.288	-0.288	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.131	0.045	9.738	-0.377	-0.377	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.006	0.014	10.636	-0.500	-0.500	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.029	-0.015	10.047	0.034	0.034	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.712	-0.841	6.890	-16.367	-16.367	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.008	0.002	10.143	-0.491	-0.491	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.008	0.017	13.250	0.337	0.337	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.012	-0.023	10.803	0.036	0.036	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.003	0.000	10.555	-0.426	-0.426	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.051	0.025	12.877	0.029	0.029	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.092	-0.046	15.209	0.331	0.331	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.004	0.007	10.621	0.014	0.014	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.021	0.023	15.128	-0.061	-0.061	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.001	0.002	17.300	0.310	0.310	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.829	-0.869	16.949	-16.685	-16.685	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.013	-0.007	14.631	0.090	0.090	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.002	0.009	18.680	0.412	0.412	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.055	-0.029	22.389	0.460	0.460	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.010	-0.010	20.054	0.337	0.337	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.911	0.953	21.125	11.050	11.050	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.020	0.018	18.994	0.023	0.023	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.012	0.005	19.918	0.594	0.594	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.000	-0.003	19.604	0.633	0.633	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.030	0.014	20.855	-0.376	-0.376	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.020	0.014	21.946	0.343	0.343	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.004	-0.021	22.587	-0.576	-0.576	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.866	-0.928	22.242	-11.012	-11.012	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.060	-0.003	17.078	0.242	0.242	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.015	0.009	22.278	0.155	0.155	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.826	-0.913	25.699	-10.468	-10.468	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.011	-0.003	19.681	0.025	0.025	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.031	0.018	21.677	0.098	0.098	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.862	0.957	24.214	9.963	9.963	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.047	-0.028	24.312	0.331	0.331	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.040	0.025	19.928	0.102	0.102	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.029	-0.026	24.308	0.209	0.209	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.926	0.968	27.301	9.317	9.317	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.000	0.025	23.971	0.207	0.207	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.004	-0.017	23.536	0.204	0.204	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.031	0.023	26.992	0.208	0.208	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.038	-0.017	28.254	-0.160	-0.160	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.017	-0.006	27.106	0.069	0.069	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.052	0.041	29.232	0.212	0.212	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.004	-0.017	31.086	-0.073	-0.073	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.962	-0.988	28.608	-7.960	-7.960	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.047	0.027	24.236	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.023	-0.004	27.814	-0.078	-0.078	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.906	0.955	30.282	7.101	7.101	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.751	0.867	24.396	8.795	8.795	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.008	0.021	25.893	-0.221	-0.221	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.034	0.022	26.076	0.195	0.195	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.014	0.011	26.858	0.258	0.258	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.775	-0.904	28.706	-7.056	-7.056	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.016	0.001	28.724	0.035	0.035	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.025	0.006	27.068	0.016	0.016	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.848	0.914	29.005	7.493	7.493	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.002	0.001	31.255	0.152	0.152	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.013	0.011	29.715	0.127	0.127	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.017	-0.009	26.800	0.008	0.008	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.054	-0.045	31.170	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.044	-0.015	34.574	0.212	0.212	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.066	-0.014	30.131	0.010	0.010	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.033	-0.017	34.840	0.185	0.185	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.029	-0.017	34.868	-0.255	-0.255	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.012	-0.016	31.358	0.042	0.042	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.017	0.024	32.967	-0.085	-0.085	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.897	0.955	27.653	8.809	8.809	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.048	-0.016	29.970	0.147	0.147	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.008	-0.003	30.548	-0.298	-0.298	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.099	0.025	23.492	-0.047	-0.047	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.023	0.022	28.903	-0.234	-0.234	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.047	-0.031	30.986	0.054	0.054	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.037	-0.007	27.461	0.000	0.000	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.041	-0.021	23.752	-0.253	-0.253	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.001	0.005	28.325	0.022	0.022	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.006	-0.009	30.960	-0.169	-0.169	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.026	0.008	26.227	-0.157	-0.157	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.032	0.005	26.033	0.644	0.644	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.042	0.003	27.042	-0.176	-0.176	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.001	0.008	25.373	0.015	0.015	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.062	0.024	22.818	-0.144	-0.144	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.033	-0.018	23.023	-0.211	-0.211	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.814	-0.897	25.003	-9.482	-9.482	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.019	-0.006	18.223	-0.025	-0.025	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.031	0.001	19.406	-0.135	-0.135	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.913	-0.954	21.551	-9.115	-9.115	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.887	0.950	21.691	9.618	9.618	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.011	0.011	15.396	-0.118	-0.118	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.048	-0.018	18.374	-0.120	-0.120	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.014	0.021	20.461	0.418	0.418	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.006	-0.016	20.762	-0.262	-0.262	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.800	-0.891	21.263	-9.250	-9.250	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.083	0.037	17.084	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.891	-0.939	18.532	-9.601	-9.601	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.844	0.917	20.736	8.660	8.660	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.700	0.840	15.620	11.475	11.475	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.013	0.009	17.199	0.115	0.115	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.044	-0.004	15.198	-0.450	-0.450	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.075	0.025	11.647	0.111	0.111	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.012	0.003	13.714	0.007	0.007	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.002	-0.005	15.979	0.059	0.059	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.006	-0.006	15.855	0.230	0.230	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.006	0.003	13.746	0.066	0.066	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.043	0.042	17.611	0.108	0.108	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.133	-0.072	20.481	0.279	0.279	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.030	0.004	22.293	-0.197	-0.197	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.080	-0.065	19.868	-0.132	-0.132	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.006	-0.010	17.215	-0.318	-0.318	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.017	0.005	21.371	-0.143	-0.143	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.095	-0.047	23.375	0.318	0.318	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.074	-0.091	19.111	-0.278	-0.278	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.113	-0.063	19.266	0.240	0.240	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.818	-0.909	19.756	-10.810	-10.810	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.071	-0.032	19.745	-0.314	-0.314	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.982	-0.977	20.000	-10.013	-10.013	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.884	-0.940	17.294	-13.863	-13.863	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.811	-0.881	14.834	-13.088	-13.088	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.028	0.026	12.490	0.436	0.436	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.033	-0.026	11.814	-0.373	-0.373	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.012	-0.014	8.387	-0.188	-0.188	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.910	-0.943	10.485	-12.515	-12.515	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.004	-0.003	10.871	-0.454	-0.454	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.018	-0.008	6.966	-0.415	-0.415	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.830	-0.892	10.600	-11.832	-11.832	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.007	-0.004	7.984	-0.858	-0.858	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.030	-0.035	10.842	0.108	0.108	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.026	-0.020	5.943	0.490	0.490	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.692	-0.816	6.315	-15.672	-15.672	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.081	-0.026	10.565	0.263	0.263	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.939	0.978	13.387	11.868	11.868	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.902	-0.946	13.261	-11.428	-11.428	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.033	-0.018	13.844	0.346	0.346	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.005	-0.011	15.011	-0.224	-0.224	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.004	-0.009	13.785	-0.386	-0.386	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.887	-0.953	14.318	-12.023	-12.023	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.867	-0.920	16.035	-10.719	-10.719	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.013	-0.011	10.409	-0.540	-0.540	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.888	0.959	11.991	12.404	12.404	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.044	0.008	13.615	-0.311	-0.311	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.020	0.006	12.757	-0.200	-0.200	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.035	-0.030	9.970	-0.842	-0.842	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.020	-0.002	11.975	-0.428	-0.428	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.856	-0.923	15.431	-12.745	-12.745	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.923	-0.968	11.133	-15.919	-15.919	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.025	-0.001	12.382	-0.742	-0.742	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.035	-0.014	14.311	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.037	-0.022	16.387	0.071	0.071	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.050	-0.008	10.707	-0.041	-0.041	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.019	-0.012	14.841	0.619	0.619	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.082	-0.038	13.513	-0.532	-0.532	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.921	-0.950	12.209	-16.156	-16.156	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:R39)