FMO DATABASE

FMODB ID: PJ29P

Calculation Name: 3GCU-B-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: R48

PDB ID: 3GCU

Chain ID: B

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-08

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:MMFF94x
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20170327

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5780106.125244
FMO2-HF: Nuclear repulsion	5639524.919599
FMO2-HF: Total energy	-140581.205645
FMO2-MP2: Total energy	-140992.290986

3D Structure

Snapshot

Ligand structure

R48

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.
-141.117	-80.361	84.937	-39.688	-106.000	-0.018

Interactive mode: IFIE and PIEDA for fragment #347(B:401:R48)

Summations of interaction energy for fragment #347(B:401:R48)

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.
-141.117	-80.361	84.937	-39.688	-106	0.018

Interaction energy analysis for fragmet #347(B:401:R48)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.013

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	B	6	PRO	1	0.854	0.901	15.418	0.086	0.086	0.000	0.000	0.000	0.000
2	B	7	THR	0	0.098	0.072	18.696	-0.045	-0.045	0.000	0.000	0.000	0.000
3	B	8	PHE	0	0.020	0.013	13.527	0.050	0.050	0.000	0.000	0.000	0.000
4	B	9	TYR	0	-0.024	-0.017	14.791	-0.026	-0.026	0.000	0.000	0.000	0.000
5	B	10	ARG	1	0.987	0.982	16.828	0.346	0.346	0.000	0.000	0.000	0.000
6	B	11	GLN	0	0.022	0.017	15.517	0.070	0.070	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.824	-0.890	17.191	-0.540	-0.540	0.000	0.000	0.000	0.000
8	B	13	LEU	0	-0.011	-0.010	12.421	0.037	0.037	0.000	0.000	0.000	0.000
9	B	14	ASN	0	-0.002	-0.004	10.799	0.002	0.002	0.000	0.000	0.000	0.000
10	B	15	LYS	1	0.813	0.872	14.327	0.401	0.401	0.000	0.000	0.000	0.000
11	B	16	THR	0	-0.011	0.014	11.901	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	17	ILE	0	0.034	0.017	15.400	0.080	0.080	0.000	0.000	0.000	0.000
13	B	18	TRP	0	0.031	0.024	7.452	-0.115	-0.115	0.000	0.000	0.000	0.000
14	B	19	GLU	-1	-0.963	-0.993	13.506	-0.281	-0.281	0.000	0.000	0.000	0.000
15	B	20	VAL	0	0.017	0.014	10.313	-0.071	-0.071	0.000	0.000	0.000	0.000
16	B	21	PRO	0	-0.026	-0.006	11.786	0.029	0.029	0.000	0.000	0.000	0.000
17	B	22	GLU	-1	-0.864	-0.955	14.423	0.132	0.132	0.000	0.000	0.000	0.000
18	B	23	ARG	1	0.845	0.952	12.383	-0.483	-0.483	0.000	0.000	0.000	0.000
19	B	24	TYR	0	-0.035	-0.026	9.898	0.167	0.167	0.000	0.000	0.000	0.000
20	B	25	GLN	0	0.012	0.005	13.024	-0.149	-0.149	0.000	0.000	0.000	0.000
21	B	26	ASN	0	-0.019	-0.025	13.246	0.215	0.215	0.000	0.000	0.000	0.000
22	B	27	LEU	0	0.016	0.014	10.237	0.104	0.104	0.000	0.000	0.000	0.000
23	B	28	SER	0	-0.001	0.001	8.858	-0.265	-0.265	0.000	0.000	0.000	0.000
24	B	29	PRO	0	-0.046	-0.032	8.028	0.271	0.271	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.010	-0.009	3.244	-1.500	0.034	0.183	-0.505	-1.212	0.004
26	B	31	GLY	0	0.054	0.035	2.946	-5.326	-3.976	0.149	-0.633	-0.866	-0.005
27	B	32	SER	0	-0.010	0.004	4.495	1.249	1.338	-0.001	-0.005	-0.083	0.000
28	B	33	GLY	0	0.014	0.009	6.954	-0.151	-0.151	0.000	0.000	0.000	0.000
29	B	34	ALA	0	-0.020	-0.012	9.297	0.079	0.079	0.000	0.000	0.000	0.000
30	B	35	TYR	0	0.000	0.003	3.391	-0.308	0.508	0.031	-0.193	-0.655	-0.001
31	B	36	GLY	0	0.014	0.003	6.577	-0.376	-0.376	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.091	-0.043	6.669	-0.226	-0.226	0.000	0.000	0.000	0.000
33	B	38	VAL	0	0.028	0.012	2.404	-3.695	-0.355	1.540	-1.188	-3.692	0.013
34	B	39	CYS	0	-0.054	0.004	5.500	-0.945	-0.945	0.000	0.000	0.000	0.000
35	B	40	ALA	0	0.054	0.034	5.546	0.974	0.974	0.000	0.000	0.000	0.000
36	B	41	ALA	0	-0.018	-0.015	6.827	-0.869	-0.869	0.000	0.000	0.000	0.000
37	B	42	PHE	0	-0.014	-0.003	9.564	0.371	0.371	0.000	0.000	0.000	0.000
38	B	43	ASP	-1	-0.757	-0.870	10.690	0.640	0.640	0.000	0.000	0.000	0.000
39	B	44	THR	0	-0.023	-0.033	12.518	-0.043	-0.043	0.000	0.000	0.000	0.000
40	B	45	LYS	1	0.902	0.954	15.464	-0.356	-0.356	0.000	0.000	0.000	0.000
41	B	46	THR	0	-0.006	-0.015	12.113	0.002	0.002	0.000	0.000	0.000	0.000
42	B	47	GLY	0	-0.021	-0.003	14.601	-0.007	-0.007	0.000	0.000	0.000	0.000
43	B	48	LEU	0	0.018	0.014	9.305	0.042	0.042	0.000	0.000	0.000	0.000
44	B	49	ARG	1	0.940	0.965	7.635	-1.567	-1.567	0.000	0.000	0.000	0.000
45	B	50	VAL	0	0.021	0.014	5.518	0.369	0.369	0.000	0.000	0.000	0.000
46	B	51	ALA	0	0.000	0.003	2.564	-2.828	-1.055	4.633	-2.028	-4.378	0.015
47	B	52	VAL	0	0.012	0.002	3.596	-2.890	-1.930	0.023	-0.294	-0.688	-0.002
48	B	53	LYS	1	0.850	0.879	2.501	6.246	12.026	3.938	-2.997	-6.721	0.035
49	B	54	LYS	1	0.841	0.928	4.435	-0.445	-0.207	0.002	-0.066	-0.174	0.000
50	B	55	LEU	0	0.037	0.004	5.111	-0.032	-0.032	0.000	0.000	0.000	0.000
51	B	56	SER	0	-0.022	-0.006	8.192	0.564	0.564	0.000	0.000	0.000	0.000
52	B	57	ARG	1	0.874	0.919	8.980	0.922	0.922	0.000	0.000	0.000	0.000
53	B	58	PRO	0	0.067	0.054	8.202	0.086	0.086	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.071	0.017	9.028	0.045	0.045	0.000	0.000	0.000	0.000
55	B	60	GLN	0	0.021	0.021	11.757	0.108	0.108	0.000	0.000	0.000	0.000
56	B	61	SER	0	0.025	0.017	10.819	0.088	0.088	0.000	0.000	0.000	0.000
57	B	62	ILE	0	0.083	0.041	10.973	-0.093	-0.093	0.000	0.000	0.000	0.000
58	B	63	ILE	0	0.045	0.009	6.612	-0.038	-0.038	0.000	0.000	0.000	0.000
59	B	64	HIS	0	-0.122	-0.067	6.544	0.009	0.009	0.000	0.000	0.000	0.000
60	B	65	ALA	0	0.055	0.032	6.390	-0.282	-0.282	0.000	0.000	0.000	0.000
61	B	66	LYS	1	0.967	0.999	6.809	0.063	0.063	0.000	0.000	0.000	0.000
62	B	67	ARG	1	0.896	0.947	2.579	-0.703	0.460	0.950	-0.415	-1.697	0.005
63	B	68	THR	0	-0.015	-0.008	2.935	-2.365	-1.464	0.612	-0.478	-1.034	-0.008
64	B	69	TYR	0	0.015	0.019	5.242	-0.425	-0.367	-0.001	-0.004	-0.054	0.000
65	B	70	ARG	1	0.983	0.986	2.248	-3.440	-1.439	1.654	-0.767	-2.887	0.001
66	B	71	GLU	-1	-0.769	-0.855	2.004	-42.961	-37.472	14.286	-6.978	-12.796	-0.063
67	B	72	LEU	0	-0.010	-0.009	3.297	0.322	-0.514	0.132	1.425	-0.721	0.001
68	B	73	ARG	1	0.897	0.945	6.879	0.951	0.951	0.000	0.000	0.000	0.000
69	B	74	LEU	0	0.050	0.027	2.173	-2.047	-0.195	2.484	-0.814	-3.522	-0.002
70	B	75	LEU	0	-0.006	-0.021	2.272	-3.359	-0.721	4.793	-1.296	-6.134	0.007
71	B	76	LYS	1	0.765	0.850	5.391	1.247	1.365	-0.001	-0.002	-0.116	0.000
72	B	77	HIS	0	-0.125	-0.077	7.210	0.163	0.163	0.000	0.000	0.000	0.000
73	B	78	MET	0	-0.087	-0.017	2.646	-0.991	-0.065	0.695	-0.230	-1.390	0.000
74	B	79	LYS	1	0.909	0.944	6.079	-0.046	-0.046	0.000	0.000	0.000	0.000
75	B	80	HIS	0	0.112	0.061	7.047	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	81	GLU	-1	-0.805	-0.897	8.505	1.218	1.218	0.000	0.000	0.000	0.000
77	B	82	ASN	0	-0.013	-0.008	8.562	0.101	0.101	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.019	-0.002	2.802	-0.761	-0.047	0.529	-0.182	-1.061	-0.001
79	B	84	ILE	0	-0.048	-0.017	2.327	-3.686	-0.879	1.575	-0.976	-3.406	0.005
80	B	85	GLY	0	0.047	0.033	4.261	-1.259	-0.994	0.000	-0.035	-0.230	0.000
81	B	86	LEU	0	-0.052	-0.038	4.048	0.372	0.645	0.000	-0.022	-0.252	0.000
82	B	87	LEU	0	-0.015	-0.013	6.275	-0.026	-0.026	0.000	0.000	0.000	0.000
83	B	88	ASP	-1	-0.855	-0.918	6.696	-0.133	-0.133	0.000	0.000	0.000	0.000
84	B	89	VAL	0	-0.012	0.011	6.293	-0.483	-0.483	0.000	0.000	0.000	0.000
85	B	90	PHE	0	-0.009	0.001	8.304	0.221	0.221	0.000	0.000	0.000	0.000
86	B	91	THR	0	0.005	-0.028	10.372	-0.176	-0.176	0.000	0.000	0.000	0.000
87	B	92	PRO	0	0.002	0.012	13.159	0.084	0.084	0.000	0.000	0.000	0.000
88	B	93	ALA	0	-0.064	-0.019	16.017	0.065	0.065	0.000	0.000	0.000	0.000
89	B	94	ARG	1	0.929	0.962	18.106	0.361	0.361	0.000	0.000	0.000	0.000
90	B	95	SER	0	-0.020	-0.021	20.953	0.027	0.027	0.000	0.000	0.000	0.000
91	B	96	LEU	0	0.057	0.022	17.395	-0.055	-0.055	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.908	-0.954	19.405	-0.386	-0.386	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.955	-0.969	21.090	-0.348	-0.348	0.000	0.000	0.000	0.000
94	B	99	PHE	0	-0.053	-0.013	12.471	-0.042	-0.042	0.000	0.000	0.000	0.000
95	B	100	ASN	0	-0.032	-0.042	14.866	-0.054	-0.054	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.943	-0.961	12.908	-0.928	-0.928	0.000	0.000	0.000	0.000
97	B	102	VAL	0	0.031	0.012	7.821	0.120	0.120	0.000	0.000	0.000	0.000
98	B	103	TYR	0	-0.004	-0.005	6.890	-0.147	-0.147	0.000	0.000	0.000	0.000
99	B	104	LEU	0	0.023	0.013	2.726	-1.884	-0.158	0.710	-0.589	-1.847	0.001
100	B	105	VAL	0	0.010	0.015	3.091	-1.208	0.049	0.162	-0.522	-0.896	-0.006
101	B	106	THR	0	0.036	0.024	2.414	-7.753	-4.171	3.328	-1.952	-4.959	0.004
102	B	107	HIS	0	0.105	0.046	4.318	-0.378	0.156	0.000	-0.096	-0.438	0.000
103	B	108	LEU	0	-0.083	-0.037	2.241	-8.378	-4.611	4.787	-2.996	-5.558	-0.006
104	B	109	MET	0	-0.010	-0.012	1.946	-11.115	-16.071	16.462	-4.817	-6.690	0.034
105	B	110	GLY	0	-0.027	-0.013	2.760	-6.072	-3.831	0.335	-0.791	-1.785	-0.013
106	B	111	ALA	0	0.003	0.006	5.342	-0.950	-0.950	0.000	0.000	0.000	0.000
107	B	112	ASP	-1	-0.816	-0.900	7.265	0.818	0.818	0.000	0.000	0.000	0.000
108	B	113	LEU	0	0.060	0.012	8.630	-0.262	-0.262	0.000	0.000	0.000	0.000
109	B	114	ASN	0	-0.014	-0.023	11.274	-0.338	-0.338	0.000	0.000	0.000	0.000
110	B	115	ASN	0	-0.006	-0.007	8.821	-0.036	-0.036	0.000	0.000	0.000	0.000
111	B	116	ILE	0	0.029	0.022	12.303	-0.050	-0.050	0.000	0.000	0.000	0.000
112	B	117	VAL	0	-0.033	-0.019	14.970	-0.061	-0.061	0.000	0.000	0.000	0.000
113	B	118	LYS	1	0.844	0.928	14.171	0.203	0.203	0.000	0.000	0.000	0.000
114	B	119	CYS	0	-0.030	0.002	16.523	-0.051	-0.051	0.000	0.000	0.000	0.000
115	B	120	GLN	0	-0.005	-0.003	18.304	0.034	0.034	0.000	0.000	0.000	0.000
116	B	121	LYS	1	0.930	0.966	21.156	-0.175	-0.175	0.000	0.000	0.000	0.000
117	B	122	LEU	0	-0.013	0.005	18.984	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	123	THR	0	0.033	0.015	23.043	-0.021	-0.021	0.000	0.000	0.000	0.000
119	B	124	ASP	-1	-0.735	-0.863	23.629	0.362	0.362	0.000	0.000	0.000	0.000
120	B	125	ASP	-1	-0.834	-0.896	22.929	0.490	0.490	0.000	0.000	0.000	0.000
121	B	126	HIS	0	0.055	0.042	17.810	-0.026	-0.026	0.000	0.000	0.000	0.000
122	B	127	VAL	0	-0.034	-0.031	18.953	0.068	0.068	0.000	0.000	0.000	0.000
123	B	128	GLN	0	-0.009	0.001	18.194	0.059	0.059	0.000	0.000	0.000	0.000
124	B	129	PHE	0	0.092	0.052	17.636	0.029	0.029	0.000	0.000	0.000	0.000
125	B	130	LEU	0	0.001	-0.002	14.629	0.080	0.080	0.000	0.000	0.000	0.000
126	B	131	ILE	0	-0.034	-0.027	13.266	0.083	0.083	0.000	0.000	0.000	0.000
127	B	132	TYR	0	-0.027	-0.025	13.477	0.047	0.047	0.000	0.000	0.000	0.000
128	B	133	GLN	0	0.033	-0.004	11.567	0.133	0.133	0.000	0.000	0.000	0.000
129	B	134	ILE	0	-0.050	-0.017	8.461	0.075	0.075	0.000	0.000	0.000	0.000
130	B	135	LEU	0	-0.020	-0.009	8.734	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	136	ARG	1	0.823	0.912	11.065	-0.854	-0.854	0.000	0.000	0.000	0.000
132	B	137	GLY	0	0.019	0.002	7.026	-0.036	-0.036	0.000	0.000	0.000	0.000
133	B	138	LEU	0	-0.026	-0.030	5.782	-0.156	-0.156	0.000	0.000	0.000	0.000
134	B	139	LYS	1	0.895	0.956	7.559	-0.492	-0.492	0.000	0.000	0.000	0.000
135	B	140	TYR	0	0.020	0.023	5.538	-0.011	-0.011	0.000	0.000	0.000	0.000
136	B	141	ILE	0	0.012	0.002	2.543	-1.656	-0.362	1.000	-0.316	-1.977	-0.003
137	B	142	HIS	0	-0.098	-0.063	5.474	-0.006	-0.006	0.000	0.000	0.000	0.000
138	B	143	SER	0	-0.087	-0.027	8.121	-0.053	-0.053	0.000	0.000	0.000	0.000
139	B	144	ALA	0	0.031	0.007	7.082	-0.065	-0.065	0.000	0.000	0.000	0.000
140	B	145	ASP	-1	-0.941	-0.974	9.073	0.364	0.364	0.000	0.000	0.000	0.000
141	B	146	ILE	0	-0.045	-0.001	2.649	-0.466	0.142	0.332	-0.138	-0.801	0.000
142	B	147	ILE	0	-0.074	-0.049	6.110	-0.177	-0.177	0.000	0.000	0.000	0.000
143	B	148	HIS	0	0.014	-0.010	2.566	-1.512	0.074	1.166	-0.618	-2.133	-0.001
144	B	149	ARG	1	0.894	0.930	4.263	-1.432	-1.330	0.000	-0.002	-0.100	0.000
145	B	150	ASP	-1	-0.867	-0.897	6.332	-0.348	-0.348	0.000	0.000	0.000	0.000
146	B	151	LEU	0	0.049	0.041	5.522	-0.012	-0.012	0.000	0.000	0.000	0.000
147	B	152	LYS	1	0.790	0.836	7.840	0.221	0.221	0.000	0.000	0.000	0.000
148	B	153	PRO	0	0.020	0.001	9.360	0.227	0.227	0.000	0.000	0.000	0.000
149	B	154	SER	0	-0.015	-0.023	8.175	0.415	0.415	0.000	0.000	0.000	0.000
150	B	155	ASN	0	0.007	0.001	5.464	-0.131	-0.131	0.000	0.000	0.000	0.000
151	B	156	LEU	0	-0.051	-0.016	5.996	0.916	0.916	0.000	0.000	0.000	0.000
152	B	157	ALA	0	0.044	0.022	5.971	-0.379	-0.379	0.000	0.000	0.000	0.000
153	B	158	VAL	0	-0.027	-0.011	8.026	-0.182	-0.182	0.000	0.000	0.000	0.000
154	B	159	ASN	0	-0.023	0.000	9.957	-0.127	-0.127	0.000	0.000	0.000	0.000
155	B	160	GLU	-1	-0.912	-0.985	11.282	1.208	1.208	0.000	0.000	0.000	0.000
156	B	161	ASP	-1	-0.917	-0.940	14.251	0.829	0.829	0.000	0.000	0.000	0.000
157	B	162	CYS	0	-0.104	-0.059	15.069	-0.104	-0.104	0.000	0.000	0.000	0.000
158	B	163	GLU	-1	-0.874	-0.911	12.623	1.223	1.223	0.000	0.000	0.000	0.000
159	B	164	LEU	0	-0.034	-0.020	8.677	0.251	0.251	0.000	0.000	0.000	0.000
160	B	165	LYS	1	0.822	0.909	6.527	-2.692	-2.692	0.000	0.000	0.000	0.000
161	B	166	ILE	0	-0.010	-0.008	2.541	-0.368	0.054	0.911	-0.196	-1.137	0.000
162	B	167	LEU	0	-0.027	-0.015	2.460	-4.254	0.177	1.527	-1.714	-4.244	0.001
163	B	168	ASP	-1	-0.902	-0.953	2.269	-10.721	-5.481	3.383	-2.130	-6.493	0.015
164	B	169	PHE	0	0.006	-0.003	2.420	-10.663	-7.491	12.508	-3.828	-11.852	-0.012
165	B	170	GLY	0	-0.003	0.020	3.975	-3.056	-2.504	0.000	-0.089	-0.463	0.000
166	B	171	LEU	0	-0.073	-0.046	2.672	-1.609	-0.660	0.120	-0.211	-0.858	0.000
167	B	172	ALA	0	0.033	0.015	6.623	0.673	0.673	0.000	0.000	0.000	0.000
168	B	173	ARG	1	0.949	0.996	8.972	1.723	1.723	0.000	0.000	0.000	0.000
169	B	174	HIS	0	-0.035	-0.042	5.139	-1.042	-1.042	0.000	0.000	0.000	0.000
170	B	175	THR	0	0.067	0.020	7.410	0.232	0.232	0.000	0.000	0.000	0.000
171	B	176	ASP	-1	-0.900	-0.956	9.111	-1.162	-1.162	0.000	0.000	0.000	0.000
172	B	177	ASP	-1	-0.813	-0.894	11.344	-0.810	-0.810	0.000	0.000	0.000	0.000
173	B	178	GLU	-1	-0.838	-0.858	8.685	-1.106	-1.106	0.000	0.000	0.000	0.000
174	B	179	MET	0	-0.061	-0.043	12.421	0.261	0.261	0.000	0.000	0.000	0.000
175	B	180	THR	0	-0.076	-0.040	15.375	0.114	0.114	0.000	0.000	0.000	0.000
176	B	181	GLY	0	-0.007	0.004	15.482	0.094	0.094	0.000	0.000	0.000	0.000
177	B	182	TYR	0	-0.102	-0.074	10.098	0.039	0.039	0.000	0.000	0.000	0.000
178	B	183	VAL	0	-0.001	-0.010	11.891	0.095	0.095	0.000	0.000	0.000	0.000
179	B	184	ALA	0	0.022	0.023	12.971	-0.088	-0.088	0.000	0.000	0.000	0.000
180	B	185	THR	0	0.024	0.020	11.656	0.007	0.007	0.000	0.000	0.000	0.000
181	B	186	ARG	1	0.797	0.897	14.020	0.393	0.393	0.000	0.000	0.000	0.000
182	B	187	TRP	0	-0.004	-0.018	16.846	0.039	0.039	0.000	0.000	0.000	0.000
183	B	188	TYR	0	-0.031	-0.043	12.801	0.010	0.010	0.000	0.000	0.000	0.000
184	B	189	ARG	1	0.859	0.917	10.285	-0.285	-0.285	0.000	0.000	0.000	0.000
185	B	190	ALA	0	0.020	0.016	13.967	-0.048	-0.048	0.000	0.000	0.000	0.000
186	B	191	PRO	0	0.020	0.005	15.874	-0.029	-0.029	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.745	-0.867	16.306	0.296	0.296	0.000	0.000	0.000	0.000
188	B	193	ILE	0	-0.009	-0.007	11.986	-0.024	-0.024	0.000	0.000	0.000	0.000
189	B	194	MET	0	-0.104	-0.038	16.260	-0.049	-0.049	0.000	0.000	0.000	0.000
190	B	195	LEU	0	-0.037	-0.014	19.042	-0.042	-0.042	0.000	0.000	0.000	0.000
191	B	196	ASN	0	-0.081	-0.023	17.959	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	197	TRP	0	-0.018	-0.005	18.467	-0.024	-0.024	0.000	0.000	0.000	0.000
193	B	198	MET	0	-0.035	-0.011	18.188	0.013	0.013	0.000	0.000	0.000	0.000
194	B	199	HIS	0	0.049	0.028	14.488	0.005	0.005	0.000	0.000	0.000	0.000
195	B	200	TYR	0	0.014	0.001	10.596	0.049	0.049	0.000	0.000	0.000	0.000
196	B	201	ASN	0	0.077	0.034	12.936	0.053	0.053	0.000	0.000	0.000	0.000
197	B	202	GLN	0	0.077	0.032	9.699	-0.005	-0.005	0.000	0.000	0.000	0.000
198	B	203	THR	0	0.027	0.015	10.791	0.042	0.042	0.000	0.000	0.000	0.000
199	B	204	VAL	0	-0.045	-0.037	10.093	-0.030	-0.030	0.000	0.000	0.000	0.000
200	B	205	ASP	-1	-0.709	-0.829	7.039	1.302	1.302	0.000	0.000	0.000	0.000
201	B	206	ILE	0	0.008	0.006	10.322	0.000	0.000	0.000	0.000	0.000	0.000
202	B	207	TRP	0	-0.010	0.003	13.238	-0.039	-0.039	0.000	0.000	0.000	0.000
203	B	208	SER	0	-0.001	-0.021	11.019	-0.014	-0.014	0.000	0.000	0.000	0.000
204	B	209	VAL	0	0.002	0.007	10.854	-0.017	-0.017	0.000	0.000	0.000	0.000
205	B	210	GLY	0	0.048	0.018	13.248	-0.031	-0.031	0.000	0.000	0.000	0.000
206	B	211	CYS	0	-0.101	-0.047	15.474	-0.055	-0.055	0.000	0.000	0.000	0.000
207	B	212	ILE	0	0.002	0.001	10.972	-0.047	-0.047	0.000	0.000	0.000	0.000
208	B	213	MET	0	0.028	0.030	15.425	-0.014	-0.014	0.000	0.000	0.000	0.000
209	B	214	ALA	0	0.011	0.000	17.715	-0.031	-0.031	0.000	0.000	0.000	0.000
210	B	215	GLU	-1	-0.843	-0.892	17.760	0.168	0.168	0.000	0.000	0.000	0.000
211	B	216	LEU	0	-0.025	-0.015	15.852	-0.024	-0.024	0.000	0.000	0.000	0.000
212	B	217	LEU	0	-0.016	0.002	19.996	-0.022	-0.022	0.000	0.000	0.000	0.000
213	B	218	THR	0	-0.119	-0.055	23.114	-0.036	-0.036	0.000	0.000	0.000	0.000
214	B	219	GLY	0	-0.002	0.005	22.198	-0.026	-0.026	0.000	0.000	0.000	0.000
215	B	220	ARG	1	0.910	0.943	21.790	-0.112	-0.112	0.000	0.000	0.000	0.000
216	B	221	THR	0	0.012	0.012	19.098	0.010	0.010	0.000	0.000	0.000	0.000
217	B	222	LEU	0	0.000	0.016	20.269	-0.021	-0.021	0.000	0.000	0.000	0.000
218	B	223	PHE	0	0.001	-0.017	19.814	-0.020	-0.020	0.000	0.000	0.000	0.000
219	B	224	PRO	0	0.022	0.013	21.131	-0.007	-0.007	0.000	0.000	0.000	0.000
220	B	225	GLY	0	0.012	0.012	22.159	-0.020	-0.020	0.000	0.000	0.000	0.000
221	B	226	THR	0	-0.025	-0.028	22.526	-0.034	-0.034	0.000	0.000	0.000	0.000
222	B	227	ASP	-1	-0.833	-0.909	23.267	-0.153	-0.153	0.000	0.000	0.000	0.000
223	B	228	HIS	0	0.070	0.002	17.913	0.016	0.016	0.000	0.000	0.000	0.000
224	B	229	ILE	0	0.009	0.011	22.642	0.036	0.036	0.000	0.000	0.000	0.000
225	B	230	ASP	-1	-0.864	-0.933	26.044	-0.040	-0.040	0.000	0.000	0.000	0.000
226	B	231	GLN	0	0.032	0.007	19.935	-0.018	-0.018	0.000	0.000	0.000	0.000
227	B	232	LEU	0	0.023	0.005	21.734	0.028	0.028	0.000	0.000	0.000	0.000
228	B	233	LYS	1	0.895	0.964	24.382	0.045	0.045	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.049	-0.025	24.563	0.012	0.012	0.000	0.000	0.000	0.000
230	B	235	ILE	0	0.039	0.024	20.308	0.013	0.013	0.000	0.000	0.000	0.000
231	B	236	LEU	0	-0.002	-0.003	24.630	0.009	0.009	0.000	0.000	0.000	0.000
232	B	237	ARG	1	0.912	0.966	27.642	-0.019	-0.019	0.000	0.000	0.000	0.000
233	B	238	LEU	0	0.004	0.006	24.468	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	239	VAL	0	-0.005	-0.008	23.790	0.005	0.005	0.000	0.000	0.000	0.000
235	B	240	GLY	0	0.021	0.011	27.263	0.002	0.002	0.000	0.000	0.000	0.000
236	B	241	THR	0	-0.041	-0.025	28.387	0.004	0.004	0.000	0.000	0.000	0.000
237	B	242	PRO	0	-0.004	-0.008	27.259	0.006	0.006	0.000	0.000	0.000	0.000
238	B	243	GLY	0	0.045	0.036	29.329	-0.009	-0.009	0.000	0.000	0.000	0.000
239	B	244	ALA	0	0.021	-0.015	31.059	0.001	0.001	0.000	0.000	0.000	0.000
240	B	245	GLU	-1	-0.954	-0.980	28.810	0.137	0.137	0.000	0.000	0.000	0.000
241	B	246	LEU	0	0.051	0.019	24.342	0.001	0.001	0.000	0.000	0.000	0.000
242	B	247	LEU	0	0.011	-0.012	27.824	0.000	0.000	0.000	0.000	0.000	0.000
243	B	248	LYS	1	0.896	0.967	30.294	-0.088	-0.088	0.000	0.000	0.000	0.000
244	B	249	LYS	1	0.758	0.832	24.336	-0.176	-0.176	0.000	0.000	0.000	0.000
245	B	250	ILE	0	-0.036	0.009	25.942	0.008	0.008	0.000	0.000	0.000	0.000
246	B	251	SER	0	0.041	0.020	26.320	-0.016	-0.016	0.000	0.000	0.000	0.000
247	B	252	SER	0	0.019	0.012	26.139	-0.014	-0.014	0.000	0.000	0.000	0.000
248	B	253	GLU	-1	-0.886	-0.952	28.195	0.008	0.008	0.000	0.000	0.000	0.000
249	B	254	SER	0	0.002	0.005	29.031	0.004	0.004	0.000	0.000	0.000	0.000
250	B	255	ALA	0	0.041	0.019	27.179	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.893	0.943	29.125	-0.044	-0.044	0.000	0.000	0.000	0.000
252	B	257	ASN	0	0.033	0.016	31.289	0.004	0.004	0.000	0.000	0.000	0.000
253	B	258	TYR	0	0.006	0.008	30.073	-0.004	-0.004	0.000	0.000	0.000	0.000
254	B	259	ILE	0	0.004	0.001	26.861	0.001	0.001	0.000	0.000	0.000	0.000
255	B	260	GLN	0	-0.070	-0.046	31.258	-0.003	-0.003	0.000	0.000	0.000	0.000
256	B	261	SER	0	-0.089	-0.049	34.508	-0.003	-0.003	0.000	0.000	0.000	0.000
257	B	262	LEU	0	-0.033	-0.012	30.276	-0.002	-0.002	0.000	0.000	0.000	0.000
258	B	263	THR	0	-0.011	-0.001	35.034	0.002	0.002	0.000	0.000	0.000	0.000
259	B	264	GLN	0	-0.006	-0.001	35.205	0.000	0.000	0.000	0.000	0.000	0.000
260	B	265	MET	0	-0.018	-0.009	31.644	-0.005	-0.005	0.000	0.000	0.000	0.000
261	B	266	PRO	0	0.008	0.010	33.130	0.007	0.007	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.891	0.956	27.600	-0.174	-0.174	0.000	0.000	0.000	0.000
263	B	268	MET	0	-0.059	-0.014	29.726	-0.002	-0.002	0.000	0.000	0.000	0.000
264	B	269	ASN	0	0.048	0.012	30.812	0.020	0.020	0.000	0.000	0.000	0.000
265	B	270	PHE	0	0.047	0.019	23.853	-0.009	-0.009	0.000	0.000	0.000	0.000
266	B	271	ALA	0	0.036	0.022	29.126	0.005	0.005	0.000	0.000	0.000	0.000
267	B	272	ASN	0	-0.054	-0.032	31.221	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	273	VAL	0	-0.052	-0.018	27.571	-0.006	-0.006	0.000	0.000	0.000	0.000
269	B	274	PHE	0	-0.019	-0.019	24.009	-0.003	-0.003	0.000	0.000	0.000	0.000
270	B	275	ILE	0	0.011	0.020	28.733	0.011	0.011	0.000	0.000	0.000	0.000
271	B	276	GLY	0	-0.049	-0.029	30.546	0.000	0.000	0.000	0.000	0.000	0.000
272	B	277	ALA	0	-0.017	-0.002	26.168	0.011	0.011	0.000	0.000	0.000	0.000
273	B	278	ASN	0	0.018	-0.003	26.231	-0.029	-0.029	0.000	0.000	0.000	0.000
274	B	279	PRO	0	0.054	0.020	27.146	0.008	0.008	0.000	0.000	0.000	0.000
275	B	280	LEU	0	0.007	0.004	25.599	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	281	ALA	0	0.050	0.021	23.126	0.014	0.014	0.000	0.000	0.000	0.000
277	B	282	VAL	0	-0.039	-0.021	23.312	0.006	0.006	0.000	0.000	0.000	0.000
278	B	283	ASP	-1	-0.770	-0.856	25.247	0.245	0.245	0.000	0.000	0.000	0.000
279	B	284	LEU	0	0.004	0.012	18.280	0.000	0.000	0.000	0.000	0.000	0.000
280	B	285	LEU	0	0.045	0.006	19.650	0.009	0.009	0.000	0.000	0.000	0.000
281	B	286	GLU	-1	-0.929	-0.964	21.730	0.181	0.181	0.000	0.000	0.000	0.000
282	B	287	LYS	1	0.815	0.889	21.703	-0.264	-0.264	0.000	0.000	0.000	0.000
283	B	288	MET	0	-0.001	0.014	15.551	0.012	0.012	0.000	0.000	0.000	0.000
284	B	289	LEU	0	-0.052	-0.013	18.619	0.007	0.007	0.000	0.000	0.000	0.000
285	B	290	VAL	0	0.021	0.021	20.577	-0.036	-0.036	0.000	0.000	0.000	0.000
286	B	291	LEU	0	-0.003	-0.015	20.915	0.018	0.018	0.000	0.000	0.000	0.000
287	B	292	ASP	-1	-0.806	-0.891	21.360	0.202	0.202	0.000	0.000	0.000	0.000
288	B	293	SER	0	0.032	0.018	17.264	-0.003	-0.003	0.000	0.000	0.000	0.000
289	B	294	ASP	-1	-0.829	-0.881	18.503	0.244	0.244	0.000	0.000	0.000	0.000
290	B	295	LYS	1	0.839	0.909	20.831	-0.186	-0.186	0.000	0.000	0.000	0.000
291	B	296	ARG	1	0.688	0.841	15.871	-0.344	-0.344	0.000	0.000	0.000	0.000
292	B	297	ILE	0	-0.011	0.010	17.371	-0.002	-0.002	0.000	0.000	0.000	0.000
293	B	298	THR	0	0.043	0.001	14.878	0.034	0.034	0.000	0.000	0.000	0.000
294	B	299	ALA	0	0.064	0.021	11.340	-0.009	-0.009	0.000	0.000	0.000	0.000
295	B	300	ALA	0	0.020	0.003	13.451	-0.004	-0.004	0.000	0.000	0.000	0.000
296	B	301	GLN	0	-0.011	-0.008	15.673	-0.006	-0.006	0.000	0.000	0.000	0.000
297	B	302	ALA	0	-0.010	-0.008	15.946	-0.020	-0.020	0.000	0.000	0.000	0.000
298	B	303	LEU	0	-0.013	-0.004	13.572	-0.007	-0.007	0.000	0.000	0.000	0.000
299	B	304	ALA	0	0.030	0.032	17.593	-0.008	-0.008	0.000	0.000	0.000	0.000
300	B	305	HIS	0	-0.102	-0.047	20.604	-0.017	-0.017	0.000	0.000	0.000	0.000
301	B	306	ALA	0	0.023	-0.006	22.476	0.013	0.013	0.000	0.000	0.000	0.000
302	B	307	TYR	0	-0.091	-0.070	20.116	0.008	0.008	0.000	0.000	0.000	0.000
303	B	308	PHE	0	-0.002	-0.010	17.296	0.019	0.019	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.002	0.009	21.399	0.013	0.013	0.000	0.000	0.000	0.000
305	B	310	GLN	0	-0.143	-0.079	23.288	-0.012	-0.012	0.000	0.000	0.000	0.000
306	B	311	TYR	0	-0.063	-0.067	18.912	0.029	0.029	0.000	0.000	0.000	0.000
307	B	312	HIS	0	-0.110	-0.067	18.965	-0.011	-0.011	0.000	0.000	0.000	0.000
308	B	313	ASP	-1	-0.826	-0.909	19.362	0.380	0.380	0.000	0.000	0.000	0.000
309	B	314	PRO	0	-0.073	-0.021	19.224	0.020	0.020	0.000	0.000	0.000	0.000
310	B	315	ASP	-1	-0.988	-0.991	19.498	0.307	0.307	0.000	0.000	0.000	0.000
311	B	316	ASP	-1	-0.879	-0.940	16.911	0.609	0.609	0.000	0.000	0.000	0.000
312	B	317	GLU	-1	-0.789	-0.864	14.371	0.556	0.556	0.000	0.000	0.000	0.000
313	B	318	PRO	0	0.007	0.007	12.042	-0.045	-0.045	0.000	0.000	0.000	0.000
314	B	319	VAL	0	-0.038	-0.034	11.206	0.034	0.034	0.000	0.000	0.000	0.000
315	B	320	ALA	0	0.001	-0.001	8.556	0.000	0.000	0.000	0.000	0.000	0.000
316	B	321	ASP	-1	-0.848	-0.894	10.229	0.025	0.025	0.000	0.000	0.000	0.000
317	B	322	PRO	0	0.000	-0.023	12.288	-0.003	-0.003	0.000	0.000	0.000	0.000
318	B	323	TYR	0	-0.083	-0.033	11.478	-0.043	-0.043	0.000	0.000	0.000	0.000
319	B	324	ASP	-1	-0.822	-0.914	11.463	0.023	0.023	0.000	0.000	0.000	0.000
320	B	325	GLN	0	0.015	-0.006	7.202	-0.377	-0.377	0.000	0.000	0.000	0.000
321	B	326	SER	0	-0.070	-0.014	7.689	0.051	0.051	0.000	0.000	0.000	0.000
322	B	327	PHE	0	0.003	0.008	7.161	-0.058	-0.058	0.000	0.000	0.000	0.000
323	B	328	GLU	-1	-0.966	-1.001	9.326	0.206	0.206	0.000	0.000	0.000	0.000
324	B	329	SER	0	-0.068	-0.035	11.689	-0.049	-0.049	0.000	0.000	0.000	0.000
325	B	330	ARG	1	0.946	0.986	12.272	0.271	0.271	0.000	0.000	0.000	0.000
326	B	331	ASP	-1	-0.933	-0.968	12.669	-0.253	-0.253	0.000	0.000	0.000	0.000
327	B	332	LEU	0	-0.020	0.000	13.164	0.012	0.012	0.000	0.000	0.000	0.000
328	B	333	LEU	0	0.044	0.013	14.641	-0.010	-0.010	0.000	0.000	0.000	0.000
329	B	334	ILE	0	-0.018	-0.019	13.102	-0.036	-0.036	0.000	0.000	0.000	0.000
330	B	335	ASP	-1	-0.893	-0.947	14.021	-0.518	-0.518	0.000	0.000	0.000	0.000
331	B	336	GLU	-1	-0.906	-0.959	15.383	-0.370	-0.370	0.000	0.000	0.000	0.000
332	B	337	TRP	0	0.000	0.001	10.010	-0.068	-0.068	0.000	0.000	0.000	0.000
333	B	338	LYS	1	0.899	0.980	11.641	0.511	0.511	0.000	0.000	0.000	0.000
334	B	339	SER	0	0.016	-0.002	13.428	-0.051	-0.051	0.000	0.000	0.000	0.000
335	B	340	LEU	0	0.032	0.027	12.351	-0.005	-0.005	0.000	0.000	0.000	0.000
336	B	341	THR	0	-0.050	-0.046	9.345	-0.143	-0.143	0.000	0.000	0.000	0.000
337	B	342	TYR	0	0.001	-0.011	11.724	-0.009	-0.009	0.000	0.000	0.000	0.000
338	B	343	ASP	-1	-0.851	-0.927	15.168	-0.427	-0.427	0.000	0.000	0.000	0.000
339	B	344	GLU	-1	-0.916	-0.921	11.066	-0.624	-0.624	0.000	0.000	0.000	0.000
340	B	345	VAL	0	-0.018	-0.013	10.906	-0.006	-0.006	0.000	0.000	0.000	0.000
341	B	346	ILE	0	-0.025	-0.008	12.959	0.111	0.111	0.000	0.000	0.000	0.000
342	B	347	SER	0	-0.049	-0.022	15.984	0.071	0.071	0.000	0.000	0.000	0.000
343	B	348	PHE	0	-0.030	-0.007	9.983	0.015	0.015	0.000	0.000	0.000	0.000
344	B	349	VAL	0	-0.026	-0.011	13.822	0.056	0.056	0.000	0.000	0.000	0.000
345	B	350	PRO	0	-0.087	-0.051	12.470	0.020	0.020	0.000	0.000	0.000	0.000
346	B	351	PRO	-1	-0.932	-0.942	11.132	0.560	0.560	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(B:401:R48)