FMO DATABASE

FMODB ID: PJJ9P

Calculation Name: 3PG3-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-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea

ligand 3-letter code: DG7

PDB ID: 3PG3

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	DG7=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5732707.153742
FMO2-HF: Nuclear repulsion	5591874.354951
FMO2-HF: Total energy	-140832.798791
FMO2-MP2: Total energy	-141242.918743

3D Structure

Snapshot

Ligand structure

DG7

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.
-303.890	-260.362	99.061	-41.593	-100.999	0.135

Interactive mode: IFIE and PIEDA for fragment #347(A:362:DG7)

Summations of interaction energy for fragment #347(A:362:DG7)

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.
-303.89	-260.362	99.061	-41.593	-100.999	-0.135

Interaction energy analysis for fragmet #347(A:362:DG7)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.973

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	0.870	0.908	17.913	14.663	14.663	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.092	0.065	20.907	-0.038	-0.038	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.021	0.016	15.178	-0.443	-0.443	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.036	-0.022	15.034	0.947	0.947	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.914	0.952	17.742	13.067	13.067	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.028	0.001	15.867	0.596	0.596	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.947	-0.962	16.308	-15.777	-15.777	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.023	-0.004	12.174	0.061	0.061	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.002	-0.004	9.535	0.890	0.890	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.937	0.975	13.437	14.401	14.401	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.027	-0.006	14.108	0.113	0.113	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.032	0.010	15.848	0.023	0.023	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.055	-0.024	7.011	-0.686	-0.686	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.886	-0.960	14.114	-13.884	-13.884	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.007	0.011	11.576	-1.114	-1.114	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.013	0.000	13.576	1.335	1.335	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.876	-0.959	15.676	-13.413	-13.413	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.814	0.915	14.056	19.511	19.511	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.056	-0.041	11.016	-0.210	-0.210	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.008	-0.008	13.664	0.653	0.653	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.008	-0.017	13.070	-0.377	-0.377	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.006	0.014	10.202	-0.679	-0.679	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.019	-0.005	9.892	1.406	1.406	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.015	-0.003	8.878	-1.313	-1.313	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.010	0.015	3.871	0.573	1.257	0.047	-0.190	-0.541	0.001
26	A	31	GLY	0	0.046	0.017	4.637	-1.875	-1.791	-0.001	-0.010	-0.074	0.000
27	A	32	SER	0	-0.026	-0.008	5.304	0.972	0.994	-0.001	-0.001	-0.021	0.000
28	A	33	GLY	0	0.008	-0.008	7.852	0.979	0.979	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.010	0.008	6.624	-1.090	-1.090	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.021	0.012	2.789	-5.974	-2.627	1.866	-1.174	-4.039	-0.013
31	A	36	GLY	0	-0.034	-0.013	3.692	-6.872	-6.439	0.009	-0.163	-0.279	-0.001
32	A	37	SER	0	-0.020	-0.017	6.335	2.354	2.354	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.027	0.001	2.386	-4.398	-2.886	1.898	-0.701	-2.708	-0.002
34	A	39	CYS	0	-0.058	-0.011	5.099	3.666	3.779	-0.001	-0.008	-0.104	0.000
35	A	40	ALA	0	0.024	0.016	5.913	-2.283	-2.283	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.010	-0.003	7.194	1.195	1.195	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.015	-0.001	8.996	-0.262	-0.262	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.732	-0.834	10.956	-18.760	-18.760	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.021	-0.033	12.579	0.736	0.736	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.901	0.962	15.863	16.129	16.129	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.020	-0.040	12.844	0.526	0.526	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.015	0.028	15.049	0.419	0.419	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.009	0.016	9.871	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.967	0.980	8.155	17.552	17.552	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.015	0.003	5.699	-0.698	-0.698	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.019	-0.010	2.416	0.812	0.995	3.848	-1.301	-2.730	0.002
47	A	52	VAL	0	0.022	0.017	4.256	-3.961	-3.559	0.000	-0.042	-0.361	0.000
48	A	53	LYS	1	0.957	0.966	2.357	59.650	61.253	1.805	-0.692	-2.716	0.000
49	A	54	LYS	1	0.920	0.988	4.436	21.683	21.807	0.000	-0.026	-0.098	0.000
50	A	55	LEU	0	0.004	-0.011	5.481	-0.657	-0.657	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.001	0.001	8.182	3.002	3.002	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.914	0.945	9.873	17.943	17.943	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.069	0.060	8.986	0.340	0.340	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.080	0.015	9.726	0.105	0.105	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.007	0.025	12.200	1.008	1.008	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.013	-0.006	11.776	0.917	0.917	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.100	0.044	11.690	-1.038	-1.038	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.023	0.014	7.870	-0.921	-0.921	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.122	-0.074	7.216	-0.952	-0.952	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.052	0.042	7.202	-2.202	-2.202	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.870	0.944	7.213	16.320	16.320	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.924	0.952	3.194	22.906	23.729	0.089	-0.165	-0.747	0.001
63	A	68	THR	0	-0.029	-0.015	3.219	-5.869	-5.055	0.103	-0.418	-0.499	-0.004
64	A	69	TYR	0	0.014	0.005	5.942	-2.264	-2.264	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.948	0.981	2.001	22.296	24.609	3.382	-1.260	-4.435	0.005
66	A	71	GLU	-1	-0.891	-0.926	1.750	-134.203	-128.627	18.525	-10.846	-13.254	-0.110
67	A	72	LEU	0	-0.006	-0.001	3.386	-1.695	-2.102	0.091	0.938	-0.621	0.001
68	A	73	ARG	1	0.967	0.985	6.668	21.208	21.208	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.009	0.015	2.088	-0.487	-0.687	6.637	-1.134	-5.303	0.002
70	A	75	LEU	0	-0.010	-0.031	2.839	-3.268	0.144	1.458	-0.796	-4.074	0.003
71	A	76	LYS	1	0.786	0.888	5.368	24.416	24.552	-0.001	-0.003	-0.132	0.000
72	A	77	HIS	0	-0.051	-0.019	6.372	1.877	1.877	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.083	-0.015	2.454	0.545	1.109	1.820	-0.371	-2.013	-0.003
74	A	79	LYS	1	0.912	0.954	5.912	20.100	20.100	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.109	0.058	7.051	0.485	0.485	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.848	-0.921	8.499	-19.040	-19.040	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.013	0.000	8.870	0.021	0.021	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.012	0.003	2.601	-1.637	-0.985	0.543	-0.192	-1.003	-0.001
79	A	84	ILE	0	-0.073	-0.033	2.257	-4.227	-2.135	4.907	-1.541	-5.457	0.003
80	A	85	GLY	0	0.079	0.040	4.737	0.923	1.102	-0.001	-0.016	-0.163	0.000
81	A	86	LEU	0	-0.068	-0.046	5.906	-4.761	-4.761	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.029	-0.017	7.437	3.207	3.207	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.829	-0.914	8.433	-19.550	-19.550	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.020	0.000	8.337	-4.442	-4.442	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.019	-0.002	10.034	2.546	2.546	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.019	-0.012	11.652	-1.113	-1.113	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.006	-0.004	14.397	0.505	0.505	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.059	-0.004	17.226	0.932	0.932	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.943	0.954	19.452	12.325	12.325	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.029	-0.010	22.137	0.499	0.499	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.063	0.028	18.489	-0.688	-0.688	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.900	-0.958	20.759	-12.624	-12.624	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.927	-0.949	21.796	-13.395	-13.395	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.048	-0.012	13.597	-0.869	-0.869	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.017	-0.040	16.332	-0.369	-0.369	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.956	-0.961	12.878	-21.251	-21.251	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.022	0.000	8.761	0.717	0.717	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.003	0.000	7.648	-1.505	-1.505	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.011	0.008	3.470	0.105	0.752	0.014	-0.138	-0.523	-0.001
100	A	105	VAL	0	0.015	0.012	4.979	-1.803	-1.590	-0.001	-0.009	-0.204	0.000
101	A	106	THR	0	0.017	0.011	2.787	-9.049	-5.477	0.723	-1.381	-2.915	-0.010
102	A	107	HIS	0	0.107	0.039	4.919	2.472	2.758	-0.001	-0.032	-0.253	0.000
103	A	108	LEU	0	-0.076	-0.031	2.620	-10.916	-7.502	2.890	-2.051	-4.251	-0.004
104	A	109	MET	0	-0.023	-0.026	1.834	-8.103	-16.428	22.538	-6.099	-8.114	0.028
105	A	110	GLY	0	-0.008	-0.011	2.319	-6.778	-6.212	2.271	-0.481	-2.356	-0.019
106	A	111	ALA	0	-0.004	0.001	5.004	0.433	0.482	-0.001	-0.002	-0.047	0.000
107	A	112	ASP	-1	-0.796	-0.879	6.618	-24.192	-24.192	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.055	0.020	8.320	1.547	1.547	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.070	0.027	11.793	2.147	2.147	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.070	-0.026	8.236	-0.216	-0.216	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.000	0.009	11.511	0.831	0.831	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.002	0.002	13.721	0.832	0.832	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.911	0.951	14.075	14.537	14.537	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.052	-0.020	17.138	0.566	0.566	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.017	0.002	19.888	0.749	0.749	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.915	0.957	21.196	9.413	9.413	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.012	0.023	18.314	0.030	0.030	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.002	-0.009	22.611	0.222	0.222	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.737	-0.868	23.659	-10.605	-10.605	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.853	-0.923	23.174	-10.284	-10.284	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.012	-0.002	17.141	-0.219	-0.219	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.019	-0.015	19.121	-0.631	-0.631	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.001	0.009	18.216	-0.615	-0.615	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.055	0.036	17.872	-0.362	-0.362	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.012	-0.005	14.829	-0.749	-0.749	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.012	-0.026	13.505	-0.819	-0.819	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.037	-0.030	13.530	-0.620	-0.620	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.033	0.006	11.984	-1.081	-1.081	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.043	-0.015	8.342	-0.976	-0.976	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.007	-0.008	8.848	-0.713	-0.713	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.865	0.932	11.057	15.582	15.582	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.019	0.005	7.403	-0.217	-0.217	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.057	-0.043	5.643	-0.848	-0.848	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.878	0.941	7.641	13.375	13.375	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.045	0.041	5.748	-0.399	-0.399	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.008	0.010	2.584	-1.646	-0.347	0.480	-0.270	-1.510	-0.003
137	A	142	HIS	0	-0.088	-0.069	5.728	0.987	0.987	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.067	-0.029	8.201	0.816	0.816	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.009	0.006	7.054	0.615	0.615	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.982	-0.992	9.019	-15.200	-15.200	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.048	-0.005	2.825	-1.218	-0.571	0.348	-0.144	-0.852	0.000
142	A	147	ILE	0	-0.019	-0.029	5.839	0.472	0.472	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.055	-0.035	2.452	-0.494	0.433	1.998	-0.656	-2.268	-0.001
144	A	149	ARG	1	0.901	0.925	4.301	17.163	17.253	-0.001	-0.002	-0.088	0.000
145	A	150	ASP	-1	-0.931	-0.962	6.341	-21.946	-21.946	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.031	0.018	5.533	-1.592	-1.592	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.810	0.893	7.551	25.364	25.364	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.056	0.022	9.308	-1.599	-1.599	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.025	-0.040	9.352	-1.457	-1.457	0.000	0.000	0.000	0.000
150	A	155	ASN	0	0.005	-0.016	5.491	-6.428	-6.428	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.019	-0.001	6.178	-0.868	-0.868	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.005	0.002	6.513	0.743	0.743	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.008	-0.005	8.407	0.873	0.873	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.089	-0.047	9.223	0.305	0.305	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.922	-0.984	10.416	-14.079	-14.079	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.911	-0.935	13.112	-13.063	-13.063	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.089	-0.053	14.264	0.346	0.346	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.833	-0.886	13.395	-16.600	-16.600	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.034	-0.020	8.923	-1.108	-1.108	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.825	0.901	6.944	24.564	24.564	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.001	0.001	2.720	-1.687	-1.134	0.445	-0.149	-0.849	-0.001
162	A	167	LEU	0	-0.026	-0.014	2.310	-7.158	-4.477	4.651	-2.113	-5.219	0.002
163	A	168	ASP	-1	-0.808	-0.910	1.936	-40.736	-39.063	11.067	-3.650	-9.090	0.014
164	A	169	PHE	0	-0.002	-0.017	2.519	-31.065	-22.039	4.419	-3.809	-9.636	-0.022
165	A	170	GLY	0	-0.015	0.009	2.750	-12.222	-10.885	0.197	-0.515	-1.019	-0.002
166	A	171	LEU	0	-0.053	-0.038	3.790	5.921	6.333	0.001	0.020	-0.433	0.000
167	A	172	ALA	0	-0.014	-0.003	6.097	2.868	2.868	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.828	0.905	6.748	30.409	30.409	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.073	-0.030	5.505	4.316	4.316	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.028	-0.037	10.551	1.970	1.970	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.787	-0.864	8.168	-23.886	-23.886	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.752	-0.844	11.288	-20.397	-20.397	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.803	-0.876	12.190	-15.177	-15.177	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.077	-0.045	14.244	1.249	1.249	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.069	-0.059	9.674	1.148	1.148	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.021	-0.005	11.974	0.246	0.246	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.109	-0.039	12.371	0.815	0.815	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.008	0.002	14.670	0.868	0.868	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.017	0.013	15.829	-0.851	-0.851	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.035	-0.034	13.362	0.078	0.078	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.827	0.887	14.602	14.338	14.338	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.014	0.004	16.390	0.232	0.232	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.006	-0.041	12.511	0.177	0.177	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.923	0.976	11.703	18.014	18.014	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.045	0.030	13.887	0.653	0.653	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.053	0.020	15.783	-0.111	-0.111	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.761	-0.878	16.106	-12.510	-12.510	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.006	-0.007	11.640	0.042	0.042	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.073	-0.015	15.816	-0.311	-0.311	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.044	-0.007	18.617	0.346	0.346	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.047	-0.014	17.219	-0.152	-0.152	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.009	0.002	18.035	0.205	0.205	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.013	-0.024	14.356	0.081	0.081	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.032	0.004	16.622	-0.316	-0.316	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.052	-0.030	12.361	0.316	0.316	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.130	0.083	13.639	-0.592	-0.592	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.137	0.049	9.539	-0.117	-0.117	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.054	-0.036	10.740	-0.689	-0.689	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.061	-0.033	10.045	0.297	0.297	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.700	-0.832	7.119	-19.526	-19.526	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.012	0.000	10.228	-0.198	-0.198	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.012	0.008	13.055	0.594	0.594	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.007	-0.013	10.750	0.164	0.164	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.002	0.002	10.700	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.047	0.022	12.987	0.340	0.340	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.089	-0.043	15.287	0.525	0.525	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.000	0.003	10.971	0.196	0.196	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.013	0.021	15.374	0.259	0.259	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.005	-0.003	17.614	0.412	0.412	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.841	-0.882	17.983	-14.144	-14.144	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.022	-0.001	16.036	0.283	0.283	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.012	0.007	20.206	0.441	0.441	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.112	-0.063	23.233	0.472	0.472	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.008	0.005	22.273	0.363	0.363	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.921	0.957	23.073	10.256	10.256	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.038	0.026	19.320	0.034	0.034	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.000	0.006	20.240	0.493	0.493	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.007	-0.019	19.554	0.510	0.510	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.031	0.016	21.016	-0.423	-0.423	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.016	-0.002	21.998	0.426	0.426	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.058	-0.048	23.110	-0.352	-0.352	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.850	-0.933	23.832	-10.752	-10.752	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.039	-0.053	19.325	-0.281	-0.281	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.019	-0.004	23.503	0.026	0.026	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.847	-0.902	26.084	-10.069	-10.069	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.046	0.022	19.747	0.120	0.120	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.014	-0.008	21.812	0.084	0.084	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.919	0.960	24.412	9.311	9.311	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.025	-0.014	24.509	0.296	0.296	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.030	0.018	20.032	0.161	0.161	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.025	-0.019	24.214	0.196	0.196	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.919	0.970	27.383	8.981	8.981	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.001	0.018	23.847	0.239	0.239	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.003	-0.016	23.399	0.214	0.214	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.023	0.027	26.846	0.145	0.145	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.003	-0.002	28.348	-0.202	-0.202	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.003	-0.012	27.414	0.053	0.053	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.046	0.033	29.361	0.244	0.244	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.008	-0.017	31.294	-0.085	-0.085	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.913	-0.966	28.726	-8.457	-8.457	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.040	0.022	24.287	-0.042	-0.042	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.006	-0.008	28.039	-0.099	-0.099	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.855	0.927	30.582	7.314	7.314	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.794	0.885	24.228	9.492	9.492	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.036	0.001	26.208	-0.278	-0.278	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.009	-0.002	26.155	0.216	0.216	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.021	0.015	27.024	0.289	0.289	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.839	-0.939	28.901	-7.441	-7.441	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.034	-0.008	29.997	0.076	0.076	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.033	0.015	27.591	0.066	0.066	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.969	0.987	29.571	7.693	7.693	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.024	-0.003	31.837	0.135	0.135	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.006	0.003	30.641	0.170	0.170	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.005	-0.012	27.743	0.043	0.043	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.049	-0.027	32.256	0.119	0.119	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.036	-0.007	35.622	0.217	0.217	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.048	-0.012	31.114	0.038	0.038	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.037	-0.010	35.579	0.201	0.201	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.024	-0.020	34.351	-0.185	-0.185	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.014	0.009	33.353	0.179	0.179	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.021	-0.004	33.149	-0.154	-0.154	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.874	0.939	27.475	8.738	8.738	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.031	-0.007	29.192	0.308	0.308	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.003	-0.010	30.324	-0.224	-0.224	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.084	0.040	23.371	0.012	0.012	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.053	0.028	28.734	-0.110	-0.110	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.092	-0.048	31.059	0.076	0.076	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.040	-0.013	27.142	0.074	0.074	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.038	-0.017	23.589	-0.212	-0.212	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.015	0.002	28.402	0.105	0.105	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.030	-0.017	31.264	-0.097	-0.097	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.013	0.013	26.707	-0.069	-0.069	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.034	-0.001	26.348	0.469	0.469	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.039	0.004	27.360	-0.188	-0.188	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.004	0.007	25.604	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.059	0.030	23.100	-0.239	-0.239	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.042	-0.024	23.327	-0.218	-0.218	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.831	-0.906	25.260	-9.272	-9.272	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.010	0.000	18.485	-0.091	-0.091	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.030	0.007	19.512	-0.256	-0.256	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.878	-0.930	21.637	-9.166	-9.166	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.841	0.923	21.570	9.454	9.454	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.012	0.007	15.573	-0.272	-0.272	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.041	-0.012	18.218	-0.248	-0.248	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.017	0.020	20.552	0.466	0.466	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.007	-0.003	20.937	-0.354	-0.354	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.818	-0.900	21.286	-10.048	-10.048	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.028	0.019	17.074	-0.072	-0.072	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.832	-0.913	18.558	-10.595	-10.595	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.819	0.909	20.684	9.112	9.112	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.689	0.839	15.871	12.358	12.358	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.010	0.011	17.263	0.026	0.026	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.057	0.010	14.985	-0.519	-0.519	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.071	0.026	11.484	0.256	0.256	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.017	0.003	13.547	0.157	0.157	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.005	-0.007	16.033	0.204	0.204	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.013	-0.016	15.731	0.359	0.359	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.010	-0.004	13.695	0.194	0.194	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.027	0.034	17.655	0.219	0.219	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.092	-0.041	20.530	0.321	0.321	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.024	-0.002	22.380	-0.115	-0.115	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.087	-0.071	20.102	-0.046	-0.046	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.004	-0.003	17.460	-0.181	-0.181	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.003	0.003	21.609	-0.108	-0.108	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.111	-0.063	23.568	0.158	0.158	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.033	-0.031	19.460	-0.139	-0.139	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.122	-0.066	19.188	0.121	0.121	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.828	-0.919	19.704	-10.632	-10.632	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.073	-0.033	19.447	-0.393	-0.393	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.967	-0.976	19.954	-10.432	-10.432	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.902	-0.943	16.963	-13.966	-13.966	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.774	-0.850	14.634	-13.117	-13.117	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.012	0.018	12.205	0.234	0.234	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.027	-0.025	11.722	-0.506	-0.506	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.020	-0.018	8.467	-0.193	-0.193	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.915	-0.948	10.526	-14.604	-14.604	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.016	-0.030	10.533	-0.884	-0.884	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.014	-0.006	6.322	-0.839	-0.839	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.844	-0.908	10.236	-15.002	-15.002	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.018	-0.004	7.648	-1.659	-1.659	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.052	-0.030	10.091	-0.046	-0.046	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.015	0.005	11.442	0.138	0.138	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.833	-0.914	6.015	-24.490	-24.490	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.085	-0.048	8.807	-0.089	-0.089	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.926	0.963	10.899	16.551	16.551	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.923	-0.955	12.461	-14.428	-14.428	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.023	-0.011	13.255	0.548	0.548	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.005	-0.014	15.028	-0.299	-0.299	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.025	-0.026	14.065	-0.635	-0.635	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.882	-0.953	14.841	-14.406	-14.406	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.864	-0.915	16.228	-13.068	-13.068	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.026	-0.012	10.352	-0.904	-0.904	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.906	0.978	12.457	14.955	14.955	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.047	0.016	14.204	-0.372	-0.372	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.010	0.006	13.142	-0.200	-0.200	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.040	-0.034	10.256	-1.455	-1.455	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.009	-0.008	12.283	-0.821	-0.821	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.855	-0.929	15.756	-15.487	-15.487	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.935	-0.965	11.061	-21.068	-21.068	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.035	-0.024	12.437	-0.849	-0.849	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.036	-0.007	14.651	0.225	0.225	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.047	-0.024	16.154	0.311	0.311	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.043	-0.007	11.672	-0.170	-0.170	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.017	-0.007	15.349	1.135	1.135	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.087	-0.042	13.933	-0.819	-0.819	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.915	-0.944	12.578	-16.980	-16.980	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:362:DG7)