FMO DATABASE

FMODB ID: P3YLP

Calculation Name: 3GCQ-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: 1BU

PDB ID: 3GCQ

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	-5786009.5083
FMO2-HF: Nuclear repulsion	5645427.862775
FMO2-HF: Total energy	-140581.645524
FMO2-MP2: Total energy	-140992.463329

3D Structure

Snapshot

Ligand structure

1BU

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.
-167.049	-124.195	102.877	-44.646	-101.089	0.019

Interactive mode: IFIE and PIEDA for fragment #347(A:401:1BU)

Summations of interaction energy for fragment #347(A:401:1BU)

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.
-167.049	-124.195	102.877	-44.646	-101.089	-0.019

Interaction energy analysis for fragmet #347(A:401:1BU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / 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	A	6	PRO	1	0.852	0.909	17.963	0.188	0.188	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.084	0.059	21.098	-0.054	-0.054	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.021	0.024	15.432	0.054	0.054	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.026	-0.016	16.331	-0.022	-0.022	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.931	0.965	18.132	0.538	0.538	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.047	0.013	15.426	0.091	0.091	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.959	-0.977	16.860	-0.824	-0.824	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.015	-0.020	11.955	0.047	0.047	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.019	0.001	10.365	0.036	0.036	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.955	0.988	13.866	0.734	0.734	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.037	-0.001	12.264	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.021	0.001	14.881	0.089	0.089	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.032	0.008	7.945	-0.090	-0.090	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.946	-0.978	14.668	-0.439	-0.439	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.010	0.009	12.031	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.014	-0.007	13.714	0.056	0.056	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.856	-0.949	16.231	0.034	0.034	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.782	0.895	13.234	-0.566	-0.566	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.056	-0.037	11.397	0.207	0.207	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.018	-0.010	14.428	-0.186	-0.186	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.016	-0.012	13.374	0.083	0.083	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.011	0.008	11.375	0.107	0.107	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.019	-0.011	9.178	-0.288	-0.288	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.009	-0.001	7.410	0.069	0.069	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.006	0.008	2.741	-1.866	0.148	1.271	-0.862	-2.424	0.010
26	A	31	GLY	0	0.028	0.030	2.593	-6.737	-4.939	0.548	-1.072	-1.274	-0.013
27	A	32	SER	0	-0.074	-0.069	4.172	0.099	0.264	0.000	-0.028	-0.137	0.000
28	A	33	GLY	0	0.047	0.026	5.329	0.518	0.591	-0.001	-0.001	-0.071	0.000
29	A	34	ALA	0	-0.005	0.000	7.208	-0.436	-0.436	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.050	-0.037	9.301	0.017	0.017	0.000	0.000	0.000	0.000
31	A	36	GLY	0	-0.010	0.003	7.461	0.178	0.178	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.019	-0.004	6.006	-0.753	-0.753	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.038	0.007	2.324	-3.544	-0.677	2.325	-1.287	-3.905	0.014
34	A	39	CYS	0	-0.060	-0.002	5.079	-0.978	-0.809	-0.001	-0.007	-0.161	0.000
35	A	40	ALA	0	0.038	0.028	5.593	1.304	1.304	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.008	-0.004	6.799	-0.882	-0.882	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.017	-0.012	9.692	0.465	0.465	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.698	-0.818	11.086	0.687	0.687	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.037	-0.050	12.921	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.887	0.960	15.692	-0.324	-0.324	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.005	-0.015	12.571	0.003	0.003	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.005	0.009	14.919	0.000	0.000	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.007	0.006	9.548	0.080	0.080	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.962	0.979	7.707	-1.571	-1.571	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.001	-0.004	5.826	0.534	0.534	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.009	0.002	2.765	-2.488	-0.726	2.851	-1.333	-3.280	0.012
47	A	52	VAL	0	0.007	0.004	4.809	-1.501	-1.162	0.000	-0.041	-0.298	0.000
48	A	53	LYS	1	0.942	0.965	2.729	6.007	8.358	0.619	-0.795	-2.175	0.007
49	A	54	LYS	1	0.879	0.964	4.775	0.961	1.078	-0.001	-0.007	-0.108	0.000
50	A	55	LEU	0	-0.013	-0.011	5.246	-0.257	-0.257	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.002	0.005	7.853	0.772	0.772	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.946	0.966	9.173	1.351	1.351	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.074	0.052	8.857	0.106	0.106	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.066	0.000	9.895	0.099	0.099	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.044	-0.007	12.300	0.103	0.103	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.006	-0.006	11.808	0.162	0.162	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.105	0.034	12.002	-0.115	-0.115	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.001	0.007	8.228	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.104	-0.056	7.488	0.169	0.169	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.052	0.033	7.347	-0.310	-0.310	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.943	0.993	7.930	0.014	0.014	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.920	0.970	2.243	-0.626	0.387	1.082	-0.371	-1.724	0.006
63	A	68	THR	0	-0.021	-0.013	3.718	-1.102	-0.633	0.014	-0.178	-0.305	-0.001
64	A	69	TYR	0	0.030	0.016	6.202	-0.495	-0.495	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.934	0.974	2.425	-6.433	-6.560	5.626	-1.389	-4.110	0.011
66	A	71	GLU	-1	-0.858	-0.908	1.743	-63.224	-63.230	25.695	-11.377	-14.311	-0.109
67	A	72	LEU	0	-0.022	-0.018	3.534	-0.571	-0.939	0.112	0.925	-0.669	0.002
68	A	73	ARG	1	0.936	0.967	6.958	1.081	1.081	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.011	0.009	2.060	-2.441	-1.011	4.279	-1.117	-4.592	-0.002
70	A	75	LEU	0	-0.033	-0.021	2.679	-2.548	0.929	1.360	-0.811	-4.027	0.005
71	A	76	LYS	1	0.779	0.880	5.283	1.464	1.582	-0.001	-0.002	-0.116	0.000
72	A	77	HIS	0	-0.026	-0.011	6.195	0.238	0.238	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.099	-0.021	2.295	-0.972	-0.565	1.996	-0.431	-1.972	-0.002
74	A	79	LYS	1	0.908	0.954	5.781	-0.125	-0.125	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.110	0.063	7.657	0.044	0.044	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.848	-0.936	8.912	1.366	1.366	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.029	-0.009	8.757	0.071	0.071	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.011	-0.002	3.027	-0.678	0.140	0.194	-0.169	-0.843	0.000
79	A	84	ILE	0	-0.069	-0.024	2.212	-5.407	-1.593	3.312	-1.760	-5.365	0.014
80	A	85	GLY	0	0.063	0.032	4.654	-1.367	-1.146	-0.001	-0.012	-0.208	0.000
81	A	86	LEU	0	-0.065	-0.040	5.459	0.553	0.553	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.029	-0.014	7.141	0.025	0.025	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.842	-0.921	8.836	-0.209	-0.209	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.003	0.013	8.306	-0.342	-0.342	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.028	-0.004	9.917	0.206	0.206	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.007	-0.035	11.759	-0.236	-0.236	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.019	-0.014	14.534	0.106	0.106	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.056	0.007	17.597	0.070	0.070	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.927	0.943	19.664	0.372	0.372	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.032	-0.013	22.225	0.039	0.039	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.059	0.026	19.003	-0.066	-0.066	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.882	-0.958	20.947	-0.488	-0.488	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.928	-0.942	21.999	-0.534	-0.534	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.038	-0.008	13.764	-0.083	-0.083	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.056	-0.062	16.053	-0.117	-0.117	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.935	-0.945	13.586	-1.491	-1.491	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.044	0.021	8.334	0.177	0.177	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.010	-0.011	8.143	-0.432	-0.432	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.028	0.019	3.161	-0.477	0.178	0.038	-0.103	-0.590	-0.001
100	A	105	VAL	0	0.009	0.004	5.310	0.657	0.657	0.000	0.000	0.000	0.000
101	A	106	THR	0	0.049	0.035	2.691	-6.547	-3.627	0.854	-1.278	-2.495	0.008
102	A	107	HIS	0	0.080	0.030	4.503	0.164	0.654	0.000	-0.113	-0.377	0.000
103	A	108	LEU	0	-0.086	-0.031	2.170	-8.354	-5.391	6.275	-3.318	-5.920	-0.007
104	A	109	MET	0	0.028	-0.008	1.860	-12.260	-20.166	21.107	-5.879	-7.322	0.039
105	A	110	GLY	0	-0.040	-0.014	2.702	-6.190	-4.368	0.481	-0.365	-1.939	-0.012
106	A	111	ALA	0	0.006	0.012	5.343	-0.857	-0.857	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.804	-0.894	7.555	1.788	1.788	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.048	0.000	9.174	-0.373	-0.373	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.033	-0.029	11.704	-0.162	-0.162	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.041	-0.024	8.684	0.017	0.017	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.041	0.017	11.753	-0.127	-0.127	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.001	0.001	14.697	-0.093	-0.093	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.791	0.906	15.442	-0.361	-0.361	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.056	-0.019	15.216	-0.105	-0.105	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.011	-0.001	16.724	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.872	0.957	19.855	-0.413	-0.413	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.019	0.010	18.282	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.030	0.012	22.362	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.766	-0.893	23.387	0.496	0.496	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.874	-0.935	23.043	0.495	0.495	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.000	-0.013	17.102	0.026	0.026	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.016	-0.017	18.762	0.084	0.084	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.011	-0.009	18.085	0.076	0.076	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.073	0.040	17.427	0.021	0.021	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.002	0.004	14.745	0.101	0.101	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.002	-0.018	13.315	0.096	0.096	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.042	-0.025	13.416	0.056	0.056	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.059	0.018	11.749	0.154	0.154	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.060	-0.022	8.359	0.080	0.080	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.013	-0.016	8.839	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.841	0.930	11.062	-1.018	-1.018	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.028	0.007	7.185	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.044	-0.031	5.606	-0.168	-0.168	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.859	0.921	7.682	-0.636	-0.636	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.049	0.032	5.743	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.001	0.001	2.461	-1.401	-0.333	0.741	-0.276	-1.534	-0.003
137	A	142	HIS	0	-0.091	-0.083	5.930	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.069	-0.022	8.431	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.005	0.006	7.154	-0.047	-0.047	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.945	-0.970	9.288	0.437	0.437	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.027	0.023	3.229	-0.427	0.125	0.079	-0.100	-0.531	0.000
142	A	147	ILE	0	-0.034	-0.033	6.016	-0.107	-0.107	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.043	-0.035	2.457	-1.692	-0.041	1.538	-0.681	-2.508	-0.001
144	A	149	ARG	1	0.891	0.936	4.130	-1.368	-1.235	0.000	0.005	-0.138	0.000
145	A	150	ASP	-1	-0.822	-0.910	5.828	0.655	0.655	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.029	0.032	5.452	-0.092	-0.092	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.874	0.918	7.796	-0.277	-0.277	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.018	0.011	9.340	0.244	0.244	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.032	0.006	8.491	0.329	0.329	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.051	-0.022	5.321	-0.541	-0.541	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.022	-0.003	5.879	0.917	0.917	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.038	0.013	6.123	-0.319	-0.319	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.016	-0.010	8.023	-0.237	-0.237	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.054	-0.018	9.062	-0.127	-0.127	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.949	-1.007	10.498	0.779	0.779	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.903	-0.926	13.132	0.927	0.927	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.120	-0.056	14.302	-0.103	-0.103	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.849	-0.905	12.000	1.594	1.594	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.044	-0.030	8.856	0.312	0.312	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.878	0.938	6.569	-2.891	-2.891	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.031	-0.015	2.603	-0.182	0.271	0.735	-0.164	-1.024	0.000
162	A	167	LEU	0	0.006	0.000	2.342	-3.827	-0.682	4.711	-2.163	-5.694	0.010
163	A	168	ASP	-1	-0.828	-0.935	1.954	-10.624	-7.395	11.566	-4.611	-10.184	0.025
164	A	169	PHE	0	-0.009	-0.009	2.598	-21.015	-13.085	1.978	-3.144	-6.765	-0.031
165	A	170	GLY	0	-0.001	0.012	2.393	-3.571	-2.459	1.471	-1.046	-1.537	0.000
166	A	171	LEU	0	-0.028	-0.028	3.266	0.542	0.166	0.025	0.720	-0.369	0.000
167	A	172	ALA	0	-0.033	0.000	4.609	-0.162	-0.070	-0.001	-0.005	-0.087	0.000
168	A	173	ARG	1	0.866	0.936	5.579	2.011	2.011	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.063	-0.040	6.581	-0.077	-0.077	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.007	0.005	8.982	0.274	0.274	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.804	-0.912	10.052	-1.993	-1.993	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.826	-0.900	10.177	-0.749	-0.749	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.845	-0.921	12.723	0.142	0.142	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.052	-0.019	14.662	0.091	0.091	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.077	-0.057	13.046	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.019	-0.002	15.751	0.048	0.048	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.039	-0.014	10.212	0.085	0.085	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.024	-0.001	12.316	0.112	0.112	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.001	0.009	13.713	-0.045	-0.045	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.054	0.032	10.663	0.043	0.043	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.769	0.867	13.794	0.124	0.124	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.046	-0.022	16.378	0.028	0.028	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.023	-0.053	12.849	0.009	0.009	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.862	0.931	9.671	-0.680	-0.680	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.032	0.019	13.994	-0.059	-0.059	0.000	0.000	0.000	0.000
186	A	191	PRO	0	-0.006	-0.001	15.954	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.735	-0.855	16.405	0.425	0.425	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.008	0.000	12.157	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.045	-0.007	16.475	-0.055	-0.055	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.076	-0.030	19.315	-0.039	-0.039	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.063	-0.035	18.846	0.009	0.009	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.026	-0.005	18.216	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.048	-0.006	18.028	0.023	0.023	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.014	0.015	16.469	0.053	0.053	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.054	-0.006	10.656	0.064	0.064	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.068	0.054	14.019	0.052	0.052	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.131	0.045	9.433	0.042	0.042	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.018	-0.015	10.738	0.073	0.073	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.052	-0.029	10.104	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.705	-0.825	6.988	1.413	1.413	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.008	-0.005	10.206	0.021	0.021	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.007	0.006	13.261	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.002	-0.013	10.906	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.013	0.015	10.680	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.068	0.036	12.984	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.097	-0.041	15.337	-0.061	-0.061	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.004	-0.002	10.791	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.026	0.020	15.162	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.009	-0.007	17.462	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.801	-0.853	17.656	0.388	0.388	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.016	-0.005	15.611	-0.039	-0.039	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.013	0.004	19.714	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.084	-0.053	22.883	-0.047	-0.047	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.012	0.012	22.545	-0.036	-0.036	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.872	0.934	23.169	-0.229	-0.229	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.016	0.014	19.135	0.035	0.035	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.004	0.016	20.166	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.010	-0.018	19.744	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.022	0.006	20.875	0.008	0.008	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.036	0.018	21.925	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.012	-0.024	22.102	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.877	-0.945	21.598	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.098	0.015	17.205	0.015	0.015	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.021	0.009	22.295	0.028	0.028	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.839	-0.908	25.402	0.085	0.085	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.020	0.012	19.503	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.023	0.001	22.000	0.024	0.024	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.913	0.979	24.190	-0.087	-0.087	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.055	-0.040	24.424	0.005	0.005	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.036	0.030	19.991	0.009	0.009	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.029	-0.022	24.240	0.005	0.005	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.895	0.964	27.224	-0.145	-0.145	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.005	0.013	24.063	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.012	-0.012	23.508	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.026	0.019	26.972	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.032	-0.022	28.177	0.006	0.006	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.007	-0.010	27.094	0.002	0.002	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.069	0.053	29.387	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.003	-0.015	31.372	0.002	0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.949	-0.970	29.123	0.193	0.193	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.031	0.015	24.483	0.001	0.001	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.032	-0.006	28.149	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.865	0.929	30.480	-0.133	-0.133	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.798	0.899	24.945	-0.247	-0.247	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.067	-0.018	25.673	0.013	0.013	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.006	-0.007	25.184	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.040	0.037	26.360	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.835	-0.939	28.032	0.077	0.077	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.034	-0.016	28.768	0.003	0.003	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.042	0.015	26.312	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.954	0.989	28.305	-0.109	-0.109	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.004	-0.005	30.868	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.041	0.025	27.868	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.020	-0.005	26.803	0.001	0.001	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.061	-0.048	31.033	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.048	-0.020	34.235	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.071	-0.013	29.742	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.028	-0.008	34.454	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.006	-0.013	34.704	0.011	0.011	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.011	0.000	32.018	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.002	0.008	33.104	0.007	0.007	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.843	0.901	28.102	-0.245	-0.245	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.045	-0.003	30.055	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.024	-0.002	30.440	0.025	0.025	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.066	0.017	23.560	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.031	0.028	28.873	0.006	0.006	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.057	-0.033	31.163	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.022	-0.002	27.588	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.048	-0.025	23.609	0.000	0.000	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.003	-0.006	28.506	0.006	0.006	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.017	-0.009	30.847	0.004	0.004	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.028	0.002	26.421	0.013	0.013	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.030	-0.001	26.301	-0.040	-0.040	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.038	0.004	27.214	0.012	0.012	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.018	0.011	25.797	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.046	0.030	23.036	0.017	0.017	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.014	-0.021	23.180	0.011	0.011	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.837	-0.903	25.193	0.329	0.329	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.026	0.017	18.262	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.016	-0.004	19.653	0.012	0.012	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.828	-0.892	21.730	0.268	0.268	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.840	0.922	21.696	-0.346	-0.346	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.019	0.003	15.579	0.011	0.011	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.055	-0.019	18.483	0.008	0.008	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.018	0.019	20.766	-0.042	-0.042	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.010	-0.006	20.858	0.023	0.023	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.820	-0.904	21.503	0.282	0.282	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.068	0.032	17.429	0.004	0.004	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.909	-0.951	18.739	0.318	0.318	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.820	0.901	21.043	-0.265	-0.265	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.730	0.853	15.867	-0.469	-0.469	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.016	0.014	17.435	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.025	-0.008	15.156	0.042	0.042	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.080	0.024	11.674	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.020	0.001	13.718	0.002	0.002	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.003	0.003	16.023	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.014	-0.014	15.724	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.018	-0.006	13.616	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.038	0.040	17.599	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.106	-0.049	20.564	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.036	0.001	22.397	0.019	0.019	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.088	-0.058	19.945	0.009	0.009	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.002	-0.006	17.383	0.027	0.027	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.019	-0.008	21.449	0.014	0.014	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.070	-0.032	23.471	-0.014	-0.014	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.034	-0.020	19.146	0.026	0.026	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.091	-0.057	19.259	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.786	-0.893	19.617	0.466	0.466	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.102	-0.037	19.671	0.024	0.024	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.976	-0.983	20.467	0.371	0.371	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.920	-0.963	17.850	0.724	0.724	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.797	-0.855	14.970	0.680	0.680	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.034	0.028	12.664	-0.051	-0.051	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.042	-0.030	11.762	0.043	0.043	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.002	-0.005	8.369	0.005	0.005	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.911	-0.949	10.444	0.233	0.233	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.023	-0.013	10.665	0.008	0.008	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.010	-0.020	6.949	-0.165	-0.165	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.824	-0.888	10.483	0.032	0.032	0.000	0.000	0.000	0.000
320	A	325	GLN	0	-0.025	-0.048	8.197	0.071	0.071	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.059	-0.039	10.603	-0.034	-0.034	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.022	0.019	11.785	-0.047	-0.047	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.866	-0.922	6.618	-0.134	-0.134	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.098	-0.091	9.039	0.026	0.026	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.914	0.963	11.178	0.390	0.390	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.921	-0.966	13.491	-0.164	-0.164	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.028	-0.012	13.996	0.011	0.011	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.000	-0.011	16.198	-0.028	-0.028	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.013	-0.012	13.973	-0.037	-0.037	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.855	-0.946	15.473	-0.683	-0.683	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.876	-0.930	17.095	-0.393	-0.393	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.043	-0.015	10.681	-0.062	-0.062	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.885	0.976	12.991	0.769	0.769	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.006	-0.008	14.861	-0.078	-0.078	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.045	0.028	13.342	0.000	0.000	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.042	-0.037	10.398	-0.139	-0.139	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.006	-0.002	12.473	-0.088	-0.088	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.834	-0.917	15.930	-0.523	-0.523	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.931	-0.948	11.098	-0.734	-0.734	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.006	-0.005	11.886	-0.020	-0.020	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.038	-0.012	13.972	0.134	0.134	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.074	-0.044	16.462	0.088	0.088	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.038	-0.008	11.230	0.004	0.004	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.020	-0.011	15.088	0.069	0.069	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.086	-0.037	14.358	0.013	0.013	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.919	-0.951	12.275	0.559	0.559	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:1BU)