FMO DATABASE

FMODB ID: XNNQX

Calculation Name: 2RG5-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

ligand 3-letter code: 279

PDB ID: 2RG5

Chain ID: A

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	-5777875.896267
FMO2-HF: Nuclear repulsion	5637639.481856
FMO2-HF: Total energy	-140236.414412
FMO2-MP2: Total energy	-140646.690563

3D Structure

Snapshot

Ligand structure

279

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.
-86.632	-88.625	124.297	-35.624	-86.684	0.030

Interactive mode: IFIE and PIEDA for fragment #347(A:501:279)

Summations of interaction energy for fragment #347(A:501:279)

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.
-86.632	-88.625	124.297	-35.624	-86.684	-0.03

Interaction energy analysis for fragmet #347(A:501:279)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : 0.021

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	0.835	0.896	16.029	0.382	0.382	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.070	0.038	18.888	-0.027	-0.027	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.046	0.026	13.024	0.017	0.017	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.063	-0.032	14.253	0.059	0.059	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.980	0.975	16.312	0.035	0.035	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.048	0.008	14.436	0.063	0.063	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.954	-0.974	15.836	0.052	0.052	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.025	0.000	15.369	0.009	0.009	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.010	0.002	10.928	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.980	0.982	15.064	-0.345	-0.345	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.084	-0.043	12.448	-0.071	-0.071	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.095	0.049	15.144	0.037	0.037	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.027	0.002	6.619	-0.098	-0.098	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.908	-0.955	12.850	-0.202	-0.202	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.005	-0.009	9.518	-0.131	-0.131	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.048	-0.014	11.379	0.093	0.093	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.851	-0.924	13.950	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.840	0.920	12.506	0.364	0.364	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.027	-0.014	9.607	0.124	0.124	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.030	0.015	12.303	0.005	0.005	0.000	0.000	0.000	0.000
21	A	26	ASN	0	0.007	-0.014	13.308	0.069	0.069	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.037	-0.005	9.923	0.136	0.136	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.023	0.010	10.114	-0.192	-0.192	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.007	0.003	9.295	0.336	0.336	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.012	-0.011	4.728	-0.406	-0.136	-0.001	-0.010	-0.260	0.000
26	A	31	GLY	0	0.029	0.036	4.135	-0.443	-0.129	0.002	-0.095	-0.220	0.000
27	A	32	SER	0	0.006	0.002	5.146	-0.710	-0.652	-0.001	-0.003	-0.054	0.000
28	A	33	GLY	0	0.015	0.010	5.932	-0.131	-0.131	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.016	-0.024	6.798	-0.240	-0.240	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.025	-0.015	4.841	-0.380	-0.380	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.027	0.011	6.742	-0.492	-0.492	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.057	-0.007	6.060	0.440	0.440	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.024	-0.012	2.276	-2.813	-0.909	2.685	-1.071	-3.518	0.006
34	A	39	CYS	0	-0.079	-0.038	5.246	-0.360	-0.148	-0.001	-0.010	-0.202	0.000
35	A	40	ALA	0	0.069	0.053	5.959	0.150	0.150	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.025	-0.020	7.725	-0.618	-0.618	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.044	-0.022	9.365	0.310	0.310	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.748	-0.853	10.919	-0.170	-0.170	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.019	-0.021	12.662	0.025	0.025	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.908	0.960	15.225	0.212	0.212	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.002	-0.007	13.404	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.003	0.004	15.201	0.051	0.051	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.010	0.005	10.221	0.078	0.078	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.905	0.964	7.191	-1.580	-1.580	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.019	-0.005	5.578	0.385	0.385	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.011	0.000	2.176	-0.613	-0.052	3.868	-1.273	-3.155	0.002
47	A	52	VAL	0	0.000	-0.009	3.244	-3.915	-2.479	0.266	-0.572	-1.131	-0.005
48	A	53	LYS	1	0.873	0.947	2.104	-4.398	-2.510	7.814	-2.740	-6.962	0.026
49	A	54	LYS	1	0.862	0.932	3.959	-1.157	-0.928	0.007	-0.013	-0.224	0.000
50	A	55	LEU	0	0.026	0.006	5.167	0.647	0.647	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.008	-0.007	8.190	0.087	0.087	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.815	0.878	11.745	0.001	0.001	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.061	0.053	10.735	0.062	0.062	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.064	0.012	12.476	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.027	0.051	15.837	0.144	0.144	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.029	0.006	16.535	0.045	0.045	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.114	0.042	16.623	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.039	0.033	13.759	-0.097	-0.097	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.095	-0.047	12.187	0.001	0.001	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.026	0.038	11.612	-0.246	-0.246	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.905	0.965	12.603	0.377	0.377	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.728	0.782	7.843	-0.164	-0.164	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.015	-0.031	7.659	-0.573	-0.573	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.005	0.031	8.130	-0.579	-0.579	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.818	0.893	6.099	0.839	0.839	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.799	-0.911	2.037	-23.175	-20.362	7.510	-4.418	-5.906	-0.049
67	A	72	LEU	0	0.000	0.012	3.817	-2.078	-1.678	0.005	-0.141	-0.264	-0.001
68	A	73	ARG	1	0.936	0.955	6.634	1.683	1.683	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.030	-0.015	3.593	-0.003	0.365	0.018	-0.073	-0.313	0.000
70	A	75	LEU	0	-0.025	-0.007	2.091	-1.404	-1.584	6.588	-1.463	-4.945	0.004
71	A	76	LYS	1	0.802	0.884	5.075	2.237	2.250	-0.001	-0.003	-0.009	0.000
72	A	77	HIS	0	-0.071	-0.047	7.996	0.306	0.306	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.097	-0.040	5.689	0.459	0.459	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.935	0.974	8.213	0.838	0.838	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.075	0.050	10.116	0.139	0.139	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.826	-0.901	10.645	0.420	0.420	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.020	-0.009	10.663	0.048	0.048	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.038	-0.014	5.549	0.399	0.399	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.070	-0.016	2.081	-3.300	-1.691	4.687	-1.523	-4.774	0.010
80	A	85	GLY	0	0.063	0.040	5.613	-0.312	-0.312	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.060	-0.033	4.578	-0.788	-0.560	0.000	-0.016	-0.212	0.000
82	A	87	LEU	0	-0.009	-0.013	6.504	0.426	0.426	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.836	-0.937	6.962	-0.841	-0.841	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.009	0.014	6.467	-0.871	-0.871	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.024	-0.007	8.094	0.428	0.428	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.018	-0.042	10.004	-0.096	-0.096	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.005	-0.010	12.781	0.034	0.034	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.004	0.033	15.933	0.047	0.047	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.955	0.968	17.750	0.292	0.292	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.039	-0.019	20.211	0.024	0.024	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.048	0.043	19.030	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.909	-0.974	20.490	-0.414	-0.414	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.932	-0.970	19.989	-0.350	-0.350	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.077	-0.022	12.235	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	100	ASN	0	0.019	-0.019	15.926	0.022	0.022	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.920	-0.944	12.450	-0.443	-0.443	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.012	0.001	7.336	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.027	0.029	6.523	0.253	0.253	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.014	0.013	2.242	-1.805	-0.607	1.587	-0.593	-2.193	-0.001
100	A	105	VAL	0	-0.009	-0.017	2.831	-3.194	-1.101	0.370	-1.071	-1.392	-0.013
101	A	106	THR	0	0.026	0.008	1.833	1.838	-4.503	16.040	-3.160	-6.540	-0.011
102	A	107	HIS	0	0.078	0.045	3.966	0.654	1.174	0.001	-0.036	-0.485	0.000
103	A	108	LEU	0	-0.060	-0.027	2.529	-6.161	-2.666	3.929	-2.534	-4.889	0.000
104	A	109	MET	0	-0.003	-0.006	1.700	-6.417	-19.489	26.497	-7.196	-6.229	0.036
105	A	110	GLY	0	0.057	0.017	2.240	-4.918	-3.804	3.789	-1.395	-3.508	-0.027
106	A	111	ALA	0	-0.042	-0.036	2.096	1.394	-3.697	8.220	0.269	-3.399	-0.006
107	A	112	ASP	-1	-0.825	-0.887	2.353	3.894	-3.964	9.462	2.000	-3.604	-0.019
108	A	113	LEU	0	0.054	0.002	3.334	0.337	0.282	0.035	0.259	-0.238	0.000
109	A	114	ASN	0	-0.040	-0.024	6.657	0.189	0.189	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.054	-0.037	6.372	0.350	0.350	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.003	0.028	6.455	0.123	0.123	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.015	0.016	9.394	0.052	0.052	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.881	0.958	11.031	0.223	0.223	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.072	-0.037	12.796	0.012	0.012	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.027	-0.020	12.559	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.915	0.970	15.869	-0.120	-0.120	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.009	0.022	12.721	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.009	-0.011	17.037	0.004	0.004	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.750	-0.875	18.551	0.191	0.191	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.860	-0.916	18.843	0.218	0.218	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.062	0.034	11.174	0.050	0.050	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.006	-0.029	15.335	0.034	0.034	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.063	-0.037	16.496	0.040	0.040	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.100	0.055	12.906	0.026	0.026	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.035	-0.007	9.939	0.058	0.058	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.011	-0.031	13.337	0.089	0.089	0.000	0.000	0.000	0.000
127	A	132	TYR	0	0.005	0.014	15.694	0.045	0.045	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.025	-0.006	11.603	0.075	0.075	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.056	-0.017	11.695	0.077	0.077	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.003	-0.005	13.099	0.028	0.028	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.848	0.930	15.368	-0.362	-0.362	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.019	0.004	11.098	-0.067	-0.067	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.041	-0.036	10.321	-0.064	-0.064	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.879	0.957	12.010	-0.219	-0.219	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.075	0.055	9.117	-0.080	-0.080	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.004	0.029	6.842	-0.136	-0.136	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.097	-0.059	9.892	-0.170	-0.170	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.059	-0.041	12.517	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.007	0.008	10.546	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.972	-0.993	12.354	-0.361	-0.361	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.067	-0.024	5.994	-0.128	-0.128	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.047	0.032	8.913	0.154	0.154	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.045	-0.049	6.456	-1.187	-1.187	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.908	0.939	7.567	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.891	-0.951	9.056	1.276	1.276	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.047	0.049	9.509	0.358	0.358	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.826	0.901	9.444	-1.987	-1.987	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.040	0.015	9.374	0.258	0.258	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.010	-0.006	6.492	-0.077	-0.077	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.026	-0.001	5.770	-0.650	-0.650	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.030	0.030	6.761	0.899	0.899	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.011	-0.017	2.037	-1.266	-1.290	2.009	-0.506	-1.479	0.003
153	A	158	VAL	0	-0.029	-0.027	3.501	-0.060	0.367	0.016	-0.030	-0.413	0.001
154	A	159	ASN	0	-0.021	-0.023	3.594	-1.601	-0.905	0.014	-0.365	-0.344	-0.002
155	A	160	GLU	-1	-0.914	-0.956	5.720	0.557	0.557	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.872	-0.930	8.532	0.478	0.478	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.147	-0.081	9.017	-0.049	-0.049	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.826	-0.885	9.174	0.699	0.699	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.038	-0.029	7.279	0.160	0.160	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.869	0.912	5.750	-1.167	-1.167	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.019	-0.011	6.022	0.131	0.131	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.019	-0.027	2.488	-4.479	-1.135	5.317	-1.669	-6.992	0.003
163	A	168	ASP	-1	-0.907	-0.962	1.914	-2.681	-1.066	8.096	-4.065	-5.646	0.032
164	A	169	PHE	0	0.031	0.016	2.789	-8.210	-6.255	1.424	-0.166	-3.213	-0.008
165	A	170	GLY	0	0.045	0.006	2.365	-5.388	-4.443	1.820	-1.096	-1.669	-0.020
166	A	171	LEU	0	-0.005	-0.003	2.417	-2.239	-1.316	2.225	-0.846	-2.302	0.009
167	A	172	ALA	0	-0.045	-0.036	5.441	-0.144	-0.144	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.871	0.945	8.463	0.564	0.564	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.048	-0.002	10.546	0.033	0.033	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.004	-0.009	13.096	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.904	-0.949	15.494	-0.120	-0.120	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.878	-0.944	19.187	0.027	0.027	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.789	-0.798	12.243	0.124	0.124	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.045	-0.023	16.756	0.081	0.081	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.010	0.001	13.961	0.048	0.048	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.023	-0.002	15.892	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.035	-0.039	14.517	0.098	0.098	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.002	-0.008	16.248	-0.069	-0.069	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.009	0.005	15.281	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.014	-0.027	12.011	0.039	0.039	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.954	0.992	15.069	-0.336	-0.336	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.050	-0.039	16.546	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.030	0.014	14.399	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.902	0.982	12.134	-0.593	-0.593	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.045	0.020	16.987	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.011	0.003	19.043	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.759	-0.902	19.960	0.208	0.208	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.046	-0.017	14.956	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.066	-0.026	18.814	0.015	0.015	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.074	-0.034	20.821	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.020	-0.002	20.669	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.025	-0.012	22.694	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.041	-0.025	23.639	0.000	0.000	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.038	0.021	22.050	0.014	0.014	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.037	0.040	14.604	0.006	0.006	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.063	0.071	17.555	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.099	-0.040	13.576	0.080	0.080	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.031	-0.050	14.851	0.075	0.075	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.027	-0.010	13.429	0.035	0.035	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.690	-0.838	10.808	0.671	0.671	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.020	-0.002	13.757	0.058	0.058	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.025	0.017	17.083	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.029	-0.031	14.166	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.030	0.010	14.848	0.009	0.009	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.011	-0.015	16.969	-0.041	-0.041	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.076	-0.049	17.893	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.008	0.014	12.537	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.023	0.021	15.416	-0.045	-0.045	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.000	-0.004	17.292	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.852	-0.921	14.230	0.283	0.283	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.013	0.015	12.225	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.015	0.001	15.765	-0.032	-0.032	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.067	-0.047	19.379	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.017	-0.010	17.065	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.862	0.919	17.983	-0.142	-0.142	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.040	0.027	17.044	0.004	0.004	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.025	0.027	18.811	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.004	-0.011	20.784	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.012	0.006	20.773	0.031	0.031	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.009	0.000	21.744	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.104	-0.048	22.976	0.014	0.014	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.768	-0.896	24.053	0.193	0.193	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.025	0.015	20.639	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.001	0.003	25.071	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.864	-0.983	27.404	0.191	0.191	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.013	0.016	21.941	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.017	0.004	24.783	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.897	0.962	27.034	-0.144	-0.144	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.007	0.005	25.277	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.018	0.019	22.713	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.006	-0.016	27.036	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.868	0.949	30.165	-0.149	-0.149	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.032	0.010	26.198	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.030	-0.017	26.668	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.007	0.013	30.000	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.086	-0.049	31.500	0.005	0.005	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.054	0.018	30.155	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.062	0.037	32.305	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.012	-0.047	34.527	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.952	-0.975	32.768	0.056	0.056	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.025	0.004	27.921	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.045	0.033	31.429	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.902	0.970	33.313	-0.035	-0.035	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.817	0.914	29.270	-0.068	-0.068	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.025	0.012	28.316	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.035	0.007	28.661	0.001	0.001	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.030	0.018	28.062	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.871	-0.944	30.094	0.040	0.040	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.033	0.014	30.009	0.006	0.006	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.004	-0.006	28.094	0.008	0.008	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.874	0.938	30.034	-0.031	-0.031	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.018	0.007	33.320	0.000	0.000	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.036	0.025	29.701	0.003	0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.018	0.003	29.620	0.003	0.003	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.043	-0.024	33.310	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.078	-0.026	35.411	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.061	-0.027	31.885	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.035	-0.012	36.552	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.061	0.031	36.825	0.005	0.005	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.006	-0.018	33.451	0.001	0.001	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.027	0.011	36.126	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.868	0.939	31.603	-0.118	-0.118	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.051	-0.012	30.363	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.007	-0.008	32.960	0.007	0.007	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.062	0.021	26.572	0.001	0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.060	0.033	29.288	0.004	0.004	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.107	-0.060	31.401	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	273	VAL	0	0.008	0.017	26.917	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.036	-0.016	22.797	0.004	0.004	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.004	-0.012	26.983	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.033	-0.013	27.611	0.001	0.001	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.025	0.004	24.447	0.000	0.000	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.059	0.020	25.144	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.034	0.016	26.898	0.007	0.007	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.009	-0.007	27.059	0.002	0.002	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.020	0.026	23.315	0.009	0.009	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.013	-0.020	24.956	0.012	0.012	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.834	-0.866	27.171	0.134	0.134	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.030	0.015	22.240	0.000	0.000	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.008	-0.018	21.301	0.009	0.009	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.816	-0.902	24.743	0.140	0.140	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.888	0.951	25.742	-0.132	-0.132	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.013	0.036	20.368	0.008	0.008	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.059	-0.018	21.890	0.014	0.014	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.048	0.030	24.163	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.013	-0.020	24.294	0.013	0.013	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.842	-0.939	25.082	0.085	0.085	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.027	0.032	21.146	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.868	-0.937	22.794	0.050	0.050	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.809	0.894	25.235	-0.074	-0.074	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.729	0.893	19.265	-0.220	-0.220	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.003	0.013	21.938	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.044	0.005	19.344	0.024	0.024	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.063	0.024	15.833	0.007	0.007	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.033	0.002	17.955	0.004	0.004	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.001	-0.002	20.158	0.005	0.005	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.020	-0.020	20.294	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.025	-0.012	17.719	0.005	0.005	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.029	0.033	21.831	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.126	-0.086	24.913	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.047	0.011	26.362	0.004	0.004	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.147	-0.097	20.425	0.004	0.004	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.029	-0.002	19.506	0.016	0.016	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.007	0.006	23.712	0.000	0.000	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.053	-0.024	23.343	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.014	-0.018	18.561	0.011	0.011	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.140	-0.072	22.283	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.802	-0.903	23.609	0.096	0.096	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.077	-0.037	23.297	0.003	0.003	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.994	-0.989	23.881	0.025	0.025	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.916	-0.940	21.009	0.151	0.151	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.790	-0.907	18.503	0.219	0.219	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.001	0.011	15.636	-0.028	-0.028	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.032	-0.033	15.412	0.038	0.038	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.008	-0.020	12.176	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.878	-0.929	14.165	-0.339	-0.339	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.057	-0.021	14.370	-0.063	-0.063	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.019	-0.013	7.707	-0.068	-0.068	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.883	-0.940	13.416	-0.557	-0.557	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.037	0.015	11.036	-0.196	-0.196	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.031	-0.014	13.428	0.026	0.026	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.002	0.004	9.432	0.083	0.083	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.706	-0.859	10.535	-0.849	-0.849	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.128	-0.050	14.576	0.076	0.076	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.882	0.939	17.208	0.553	0.553	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.863	-0.928	18.131	-0.343	-0.343	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.054	-0.031	17.654	0.021	0.021	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.010	0.003	20.414	0.012	0.012	0.000	0.000	0.000	0.000
329	A	334	ILE	0	0.011	-0.006	18.409	-0.058	-0.058	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.869	-0.955	18.386	-0.506	-0.506	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.837	-0.908	20.242	-0.448	-0.448	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.030	-0.015	14.313	-0.101	-0.101	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.832	0.935	15.446	0.378	0.378	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.023	-0.014	16.134	-0.084	-0.084	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.004	0.020	15.481	-0.039	-0.039	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.035	-0.021	10.948	-0.194	-0.194	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.017	-0.001	13.425	-0.098	-0.098	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.840	-0.924	15.656	-0.741	-0.741	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.898	-0.922	11.692	-1.446	-1.446	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.060	-0.035	10.847	-0.097	-0.097	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.050	-0.020	12.854	0.059	0.059	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.064	-0.027	15.695	0.048	0.048	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.028	-0.015	10.134	-0.032	-0.032	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.018	-0.012	13.902	0.136	0.136	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.093	-0.046	12.788	-0.048	-0.048	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.919	-0.935	11.705	-0.289	-0.289	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #347(A:501:279)