FMO DATABASE

FMODB ID: XRY8P

Calculation Name: 3FMH-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1r)-1-methyl-2-(2h-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8h)-one

ligand 3-letter code: 533

PDB ID: 3FMH

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	-5768018.182736
FMO2-HF: Nuclear repulsion	5627586.702012
FMO2-HF: Total energy	-140431.480724
FMO2-MP2: Total energy	-140841.510074

3D Structure

Snapshot

Ligand structure

533

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.
-100.973	-57.358	48.418	-27.522	-64.515	0.001

Interactive mode: IFIE and PIEDA for fragment #347(A:361:533)

Summations of interaction energy for fragment #347(A:361:533)

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.
-100.973	-57.358	48.418	-27.522	-64.515	-0.001

Interaction energy analysis for fragmet #347(A:361:533)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.009

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	0.853	0.903	15.269	-0.201	-0.201	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.077	0.055	18.364	0.025	0.025	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.022	0.013	13.126	-0.027	-0.027	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.040	-0.028	14.423	-0.008	-0.008	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.937	0.965	16.079	-0.495	-0.495	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.073	0.030	14.375	-0.062	-0.062	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.988	-0.977	15.885	0.833	0.833	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.017	0.003	11.298	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.013	0.013	9.478	-0.443	-0.443	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.915	0.956	13.363	-0.783	-0.783	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.006	-0.002	14.114	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.030	0.005	15.536	0.005	0.005	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.037	-0.025	6.546	-0.069	-0.069	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.916	-0.969	13.251	0.444	0.444	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.012	0.008	9.886	0.048	0.048	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.028	-0.009	11.187	-0.062	-0.062	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.863	-0.950	13.648	0.175	0.175	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.784	0.893	12.028	0.181	0.181	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.042	-0.018	9.047	-0.106	-0.106	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.020	0.004	12.243	0.104	0.104	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.027	-0.021	11.519	0.008	0.008	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.008	0.014	9.906	0.004	0.004	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.006	-0.010	7.046	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.019	-0.011	6.932	0.251	0.251	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.002	0.004	2.609	-2.664	-0.920	0.483	-0.551	-1.676	0.005
26	A	31	GLY	0	0.006	0.025	4.494	-1.054	-0.809	0.000	-0.016	-0.228	0.000
27	A	32	SER	0	-0.039	-0.029	5.466	0.635	0.635	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.067	0.032	2.806	-2.099	0.674	1.218	-1.555	-2.435	0.005
29	A	34	ALA	0	0.028	0.015	3.315	-6.523	-6.987	0.047	0.959	-0.542	0.003
30	A	35	TYR	0	0.005	0.006	5.722	-0.456	-0.387	-0.001	-0.001	-0.067	0.000
31	A	36	GLY	0	0.050	0.024	7.052	-1.109	-1.109	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.022	0.006	6.271	1.467	1.467	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.048	0.011	2.652	-3.856	-0.041	1.294	-1.470	-3.638	0.013
34	A	39	CYS	0	-0.063	-0.013	4.958	-1.702	-1.492	-0.001	-0.013	-0.196	0.000
35	A	40	ALA	0	0.039	0.029	3.921	-0.124	0.001	0.000	-0.022	-0.103	0.000
36	A	41	ALA	0	0.005	-0.001	6.058	0.011	0.011	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.009	-0.002	9.082	-0.199	-0.199	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.704	-0.814	10.164	-0.218	-0.218	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.036	-0.041	12.151	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.879	0.937	14.392	0.031	0.031	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.016	-0.013	11.978	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.017	0.006	14.940	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.009	0.013	9.587	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.944	0.973	7.021	0.512	0.512	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.008	0.001	5.945	-0.220	-0.220	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.013	-0.013	2.565	-1.629	0.443	1.439	-1.252	-2.259	0.007
47	A	52	VAL	0	0.004	-0.003	2.716	-6.016	-3.724	0.567	-1.102	-1.756	-0.011
48	A	53	LYS	1	0.790	0.844	2.438	-14.872	-9.775	1.961	-2.262	-4.797	0.019
49	A	54	LYS	1	0.890	0.970	4.104	-3.189	-2.904	0.005	-0.061	-0.228	0.000
50	A	55	LEU	0	0.002	0.001	7.169	0.536	0.536	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.028	-0.012	9.592	-0.427	-0.427	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.909	0.937	12.629	-1.350	-1.350	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.070	0.050	12.413	0.004	0.004	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.061	0.009	14.021	-0.085	-0.085	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.032	0.002	17.768	-0.134	-0.134	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.038	0.001	19.426	-0.062	-0.062	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.101	0.044	19.596	0.060	0.060	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.002	0.006	17.224	0.027	0.027	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.082	-0.041	15.532	0.166	0.166	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.073	0.042	14.664	0.119	0.119	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.850	0.935	15.145	-0.428	-0.428	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.898	0.958	11.328	-2.011	-2.011	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.024	-0.014	10.544	0.211	0.211	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.022	0.019	10.216	-0.072	-0.072	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.791	0.858	10.924	-0.781	-0.781	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.785	-0.854	4.432	3.579	3.833	0.001	-0.018	-0.237	0.000
67	A	72	LEU	0	-0.020	-0.002	6.632	-0.465	-0.465	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.865	0.909	8.053	-0.305	-0.305	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.042	-0.011	7.741	-0.122	-0.122	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.004	-0.017	2.532	-2.189	-0.951	1.359	-0.597	-2.001	-0.003
71	A	76	LYS	1	0.768	0.853	5.797	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.050	-0.017	8.879	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.077	-0.011	7.660	0.032	0.032	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.953	0.968	9.137	0.323	0.323	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.099	0.049	11.152	0.001	0.001	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.827	-0.898	11.475	-1.129	-1.129	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.014	-0.009	11.713	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.042	-0.019	8.137	-0.095	-0.095	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.075	-0.018	3.462	-1.145	-0.069	0.040	-0.241	-0.875	0.001
80	A	85	GLY	0	0.097	0.046	5.861	0.207	0.207	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.063	-0.016	2.792	-1.623	-0.512	0.271	-0.387	-0.995	0.003
82	A	87	LEU	0	0.002	-0.004	4.746	-0.092	-0.009	-0.001	-0.004	-0.078	0.000
83	A	88	ASP	-1	-0.844	-0.928	5.303	0.115	0.115	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.019	0.007	5.071	0.285	0.374	-0.001	-0.003	-0.085	0.000
85	A	90	PHE	0	-0.010	-0.002	7.202	-0.089	-0.089	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.001	-0.025	10.267	0.160	0.160	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.007	0.006	13.083	-0.081	-0.081	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.035	0.003	15.930	-0.060	-0.060	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.957	0.964	17.932	-0.316	-0.316	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.017	0.017	20.714	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.066	0.032	19.659	0.048	0.048	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.915	-0.975	21.025	0.359	0.359	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.960	-0.970	21.388	0.427	0.427	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.126	-0.045	13.205	0.076	0.076	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.006	-0.024	17.044	0.008	0.008	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.936	-0.958	12.620	1.337	1.337	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.014	-0.005	7.858	-0.174	-0.174	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.007	0.004	6.909	0.521	0.521	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.021	0.007	2.404	-2.595	-0.650	1.690	-1.313	-2.322	0.013
100	A	105	VAL	0	0.005	0.012	2.482	-5.932	-3.630	2.053	-1.553	-2.803	-0.013
101	A	106	THR	0	0.001	-0.016	2.400	-3.986	-0.382	6.341	-2.507	-7.438	0.005
102	A	107	HIS	0	0.097	0.039	4.110	-0.697	0.018	0.007	-0.066	-0.656	0.000
103	A	108	LEU	0	-0.054	-0.029	2.436	-9.582	-4.410	2.891	-2.852	-5.212	-0.007
104	A	109	MET	0	-0.010	-0.005	2.073	-8.399	-8.739	10.622	-3.507	-6.775	0.036
105	A	110	GLY	0	0.012	0.015	1.841	-16.944	-16.881	11.109	-5.245	-5.927	-0.062
106	A	111	ALA	0	0.006	0.001	2.714	0.551	2.714	1.747	-0.976	-2.934	-0.007
107	A	112	ASP	-1	-0.819	-0.903	2.787	-9.284	-8.575	1.409	0.170	-2.288	-0.010
108	A	113	LEU	0	0.046	-0.003	3.796	1.291	1.369	0.018	0.034	-0.131	0.000
109	A	114	ASN	0	-0.028	-0.004	6.626	1.137	1.137	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.050	-0.021	3.899	-0.820	-0.495	0.002	-0.046	-0.282	0.000
111	A	116	ILE	0	0.015	0.019	7.231	0.624	0.624	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.029	0.026	9.520	0.323	0.323	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.860	0.934	10.603	1.422	1.422	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.068	-0.040	12.828	0.167	0.167	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.034	-0.011	15.297	0.183	0.183	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.940	0.968	16.380	0.408	0.408	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.008	0.023	13.093	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.018	-0.018	17.629	0.069	0.069	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.751	-0.874	19.277	-0.581	-0.581	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.825	-0.906	20.735	-0.655	-0.655	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.060	0.031	14.840	0.005	0.005	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.038	-0.017	15.857	-0.111	-0.111	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.005	0.008	17.165	-0.056	-0.056	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.080	0.050	14.202	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.019	-0.009	10.613	-0.098	-0.098	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.016	-0.032	13.898	-0.063	-0.063	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.020	-0.024	16.143	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.036	0.017	12.622	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.041	-0.009	11.931	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.006	-0.007	14.283	0.076	0.076	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.795	0.894	17.101	0.895	0.895	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.011	0.000	14.176	0.041	0.041	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.040	-0.035	14.265	0.067	0.067	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.870	0.933	16.038	0.552	0.552	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.047	0.037	12.087	0.048	0.048	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.027	0.018	10.987	0.073	0.073	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.093	-0.066	14.453	0.087	0.087	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.071	-0.025	17.693	0.066	0.066	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.020	0.013	15.279	0.036	0.036	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.952	-0.981	17.227	-0.115	-0.115	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.069	-0.019	11.857	0.074	0.074	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.047	-0.034	15.177	-0.050	-0.050	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.021	-0.029	8.767	0.171	0.171	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.893	0.921	12.347	0.009	0.009	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.910	-0.971	11.190	0.528	0.528	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.047	0.044	10.868	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.893	0.946	8.293	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.055	0.030	9.245	-0.283	-0.283	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.002	-0.012	5.823	-0.376	-0.376	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.074	-0.031	4.369	-1.984	-1.659	-0.001	-0.024	-0.301	0.000
151	A	156	LEU	0	0.020	0.023	5.859	0.343	0.343	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.018	0.001	2.807	-1.572	-0.847	0.176	-0.163	-0.740	0.000
153	A	158	VAL	0	-0.006	0.018	3.986	1.042	1.255	0.000	-0.022	-0.191	0.000
154	A	159	ASN	0	-0.077	-0.048	5.342	-0.736	-0.736	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.927	-0.988	7.791	-0.991	-0.991	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.899	-0.935	10.190	-0.757	-0.757	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.110	-0.095	10.114	0.001	0.001	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.816	-0.870	10.990	-1.181	-1.181	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.045	-0.026	8.341	-0.378	-0.378	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.855	0.920	6.543	2.399	2.399	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.003	-0.001	7.504	-0.425	-0.425	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.005	-0.010	2.969	-3.782	-0.758	1.673	-0.799	-3.898	0.002
163	A	168	ASP	-1	-0.923	-0.958	4.229	8.592	9.070	0.000	-0.057	-0.421	0.000
164	A	169	PHE	0	-0.009	0.003	5.776	0.229	0.229	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.034	0.018	8.446	0.065	0.065	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.026	-0.031	6.058	0.214	0.214	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.018	-0.026	10.643	-0.073	-0.073	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.737	0.840	12.891	-0.762	-0.762	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.025	0.020	9.985	0.301	0.301	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.066	-0.034	14.060	-0.221	-0.221	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.816	-0.890	17.181	0.365	0.365	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.926	-0.943	18.526	0.385	0.385	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.779	-0.874	13.199	1.197	1.197	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.043	0.012	15.568	-0.095	-0.095	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.037	-0.025	17.770	-0.091	-0.091	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.023	0.018	19.814	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.005	0.002	20.207	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.005	0.011	15.657	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.072	0.019	12.749	0.014	0.014	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.108	-0.094	11.589	-0.098	-0.098	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.846	0.899	13.574	0.100	0.100	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.041	-0.004	16.066	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.039	-0.060	13.692	-0.050	-0.050	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.924	0.986	15.605	-0.191	-0.191	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.050	0.023	18.369	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.006	0.009	21.620	0.047	0.047	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.755	-0.874	24.324	-0.096	-0.096	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.001	0.004	18.693	0.034	0.034	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.080	-0.019	21.576	0.044	0.044	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.011	-0.022	22.458	0.031	0.031	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.056	-0.017	23.945	0.008	0.008	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.007	-0.004	26.393	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.005	-0.018	27.362	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.002	0.010	24.053	0.028	0.028	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.023	0.034	18.635	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.059	0.026	21.713	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.080	0.012	19.200	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.010	0.007	19.839	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.061	-0.029	18.186	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.697	-0.838	15.948	-0.328	-0.328	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.016	0.000	18.066	-0.089	-0.089	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.009	0.003	20.006	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.001	-0.011	15.401	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.013	0.010	16.205	-0.094	-0.094	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.035	0.017	17.527	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.069	-0.037	17.933	0.012	0.012	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.010	0.012	12.708	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.017	0.021	15.743	-0.050	-0.050	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.007	-0.010	17.811	0.010	0.010	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.826	-0.877	14.172	-0.974	-0.974	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.022	-0.009	12.469	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.002	0.009	16.291	0.046	0.046	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.088	-0.056	19.652	0.055	0.055	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.003	0.010	16.890	0.050	0.050	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.868	0.929	17.495	0.514	0.514	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.035	0.028	16.696	0.002	0.002	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.019	0.019	18.568	0.058	0.058	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.010	-0.015	20.744	0.052	0.052	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.020	0.017	20.274	0.019	0.019	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.003	-0.006	21.512	0.030	0.030	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.040	-0.049	22.044	0.005	0.005	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.857	-0.928	23.555	0.015	0.015	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.051	0.015	21.766	-0.058	-0.058	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.014	-0.002	24.897	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.856	-0.920	26.479	-0.150	-0.150	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.052	0.000	19.941	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.012	0.005	25.150	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.949	0.973	27.541	0.040	0.040	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.011	-0.001	24.907	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.000	0.010	23.352	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.023	-0.024	27.337	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.945	0.982	30.880	0.185	0.185	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.001	0.007	26.385	0.001	0.001	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.010	-0.023	27.962	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.004	0.019	31.145	0.007	0.007	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.005	-0.003	32.998	0.000	0.000	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.011	0.002	33.376	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.041	0.030	35.314	0.006	0.006	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.013	-0.020	37.953	0.005	0.005	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.924	-0.960	37.753	-0.093	-0.093	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.047	0.029	31.326	0.005	0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.019	0.003	35.015	0.010	0.010	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.917	0.951	36.759	0.055	0.055	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.765	0.848	32.873	0.103	0.103	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.054	0.002	31.809	0.008	0.008	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.021	0.007	31.647	0.002	0.002	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.019	0.002	31.620	0.008	0.008	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.900	-0.961	33.701	0.035	0.035	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.027	0.007	34.181	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.011	0.007	31.438	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.938	0.973	33.377	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.033	-0.017	35.925	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.047	0.026	31.790	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.025	0.028	31.683	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.055	-0.035	35.452	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.089	-0.044	37.567	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.046	-0.014	33.459	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.008	-0.011	38.091	0.001	0.001	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.007	-0.005	38.363	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.015	-0.008	33.808	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.008	0.013	37.275	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.856	0.920	31.863	0.222	0.222	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.040	-0.006	32.296	0.003	0.003	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.008	0.002	33.556	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.104	0.029	26.939	0.000	0.000	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.041	0.026	29.777	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.046	-0.028	31.997	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.063	-0.012	27.007	0.005	0.005	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.028	-0.016	23.234	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.027	0.012	27.458	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.046	-0.026	28.050	-0.019	-0.019	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.023	0.002	25.575	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.036	0.009	25.894	0.057	0.057	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.035	0.007	27.651	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.012	0.005	27.834	0.008	0.008	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.050	0.026	23.706	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.044	-0.023	25.395	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.817	-0.897	27.746	-0.293	-0.293	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.015	0.009	22.356	0.013	0.013	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.017	-0.017	21.599	0.007	0.007	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.917	-0.955	25.162	-0.241	-0.241	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.876	0.947	27.714	0.301	0.301	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.003	0.019	21.123	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.050	-0.017	22.452	0.020	0.020	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.002	0.011	26.048	0.027	0.027	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.008	-0.004	27.642	0.003	0.003	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.842	-0.917	28.696	-0.101	-0.101	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.041	0.016	25.898	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.804	-0.879	27.628	-0.118	-0.118	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.789	0.878	30.006	0.122	0.122	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.678	0.829	23.728	0.195	0.195	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.007	0.015	24.862	0.009	0.009	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.061	0.011	24.155	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.066	0.018	20.147	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.013	0.004	22.173	-0.019	-0.019	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.006	-0.005	24.477	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.015	-0.009	23.031	0.006	0.006	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.024	-0.007	20.298	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.037	0.034	24.006	0.002	0.002	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.117	-0.058	25.875	0.010	0.010	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.031	-0.002	26.804	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.094	-0.083	20.888	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.016	0.003	19.848	-0.035	-0.035	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.025	-0.003	24.093	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.112	-0.063	23.457	0.027	0.027	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.038	-0.034	20.206	-0.030	-0.030	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.102	-0.056	23.043	0.021	0.021	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.808	-0.908	24.654	-0.394	-0.394	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.086	-0.038	25.585	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.982	-0.979	26.580	-0.319	-0.319	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.892	-0.937	22.279	-0.615	-0.615	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.796	-0.874	20.979	-0.606	-0.606	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.008	0.017	18.030	0.046	0.046	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.030	-0.027	19.093	-0.035	-0.035	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.012	-0.013	15.553	-0.019	-0.019	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.907	-0.944	17.043	-0.282	-0.282	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.015	-0.026	17.463	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.006	0.014	12.650	0.013	0.013	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.848	-0.891	16.980	0.070	0.070	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.077	0.026	16.411	0.033	0.033	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.047	-0.045	18.015	0.049	0.049	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.027	-0.017	13.855	0.027	0.027	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.709	-0.832	15.325	0.471	0.471	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.070	-0.012	19.325	0.028	0.028	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.940	0.988	20.574	-0.212	-0.212	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.914	-0.954	22.569	0.339	0.339	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.025	-0.024	20.919	-0.028	-0.028	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.008	0.001	23.800	0.038	0.038	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.011	-0.020	20.586	0.015	0.015	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.859	-0.939	20.821	0.497	0.497	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.888	-0.937	21.913	0.296	0.296	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.026	-0.014	17.565	0.002	0.002	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.885	0.957	17.172	-0.575	-0.575	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.040	0.008	17.333	0.006	0.006	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.015	0.007	17.379	-0.022	-0.022	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.039	-0.034	12.036	0.012	0.012	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.009	-0.005	13.667	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.858	-0.929	15.471	0.240	0.240	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.896	-0.932	12.101	0.071	0.071	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.039	-0.007	10.402	-0.034	-0.034	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.045	-0.019	12.079	-0.054	-0.054	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.043	-0.021	14.859	-0.054	-0.054	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.041	-0.010	8.342	-0.021	-0.021	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.027	-0.011	12.364	0.019	0.019	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.080	-0.037	10.810	-0.038	-0.038	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.914	-0.945	9.576	-0.475	-0.475	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:533)