FMO DATABASE

FMODB ID: XMRZP

Calculation Name: 3ITZ-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-chloro-n-cyclopropyl-3-{[1-(2,6-difluorophenyl)-1h-pyrazolo[3,4-d]pyridazin-4-yl]amino}benzamide

ligand 3-letter code: P66

PDB ID: 3ITZ

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-17

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. 1.20160629

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	-5759668.946714
FMO2-HF: Nuclear repulsion	5618849.148868
FMO2-HF: Total energy	-140819.797846
FMO2-MP2: Total energy	-141229.751993

3D Structure

Snapshot

Ligand structure

P66

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.
-123.177	-75.383	74.549	-33.918	-88.428	0.009

Interactive mode: IFIE and PIEDA for fragment #347(A:401:P66)

Summations of interaction energy for fragment #347(A:401:P66)

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.
-123.177	-75.383	74.549	-33.918	-88.428	-0.009

Interaction energy analysis for fragmet #347(A:401:P66)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : 0.000

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	0.850	0.903	16.742	0.041	0.041	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.083	0.061	19.832	-0.004	-0.004	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.032	0.020	14.316	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.042	-0.033	15.312	-0.002	-0.002	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.963	0.974	17.055	-0.184	-0.184	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.053	0.016	15.046	-0.037	-0.037	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.999	-0.974	16.396	0.445	0.445	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.050	0.030	12.461	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.013	-0.003	10.188	-0.284	-0.284	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.946	0.973	14.492	-0.388	-0.388	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.008	0.002	14.138	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.033	0.000	16.063	0.013	0.013	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.025	-0.026	7.296	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.940	-0.980	13.883	0.128	0.128	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.002	0.003	10.896	0.000	0.000	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.031	-0.011	12.490	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.864	-0.952	14.838	0.085	0.085	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.809	0.911	13.572	0.145	0.145	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.037	-0.026	10.342	0.003	0.003	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.009	0.002	13.295	0.027	0.027	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.021	-0.020	12.810	0.053	0.053	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.025	-0.004	10.602	0.031	0.031	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.006	0.004	8.740	-0.149	-0.149	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.010	0.011	7.474	0.413	0.413	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.023	0.014	2.767	-2.675	-1.017	0.345	-0.681	-1.322	0.005
26	A	31	GLY	0	0.029	0.000	4.457	0.844	1.025	-0.001	-0.026	-0.155	0.000
27	A	32	SER	0	-0.058	-0.019	5.311	0.279	0.332	-0.001	-0.005	-0.048	0.000
28	A	33	GLY	0	0.020	0.006	8.393	-0.174	-0.174	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.022	-0.007	6.135	0.436	0.436	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.013	0.010	2.644	-10.688	-4.789	5.667	-2.653	-8.912	0.005
31	A	36	GLY	0	-0.010	0.013	4.755	1.423	1.561	-0.001	-0.022	-0.115	0.000
32	A	37	SER	0	-0.054	-0.039	7.553	-0.589	-0.589	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.027	0.011	3.635	-2.272	-0.499	0.086	-0.476	-1.382	0.003
34	A	39	CYS	0	-0.053	-0.012	6.246	-1.313	-1.179	-0.001	-0.009	-0.125	0.000
35	A	40	ALA	0	0.034	0.028	4.683	0.241	0.383	-0.001	-0.012	-0.129	0.000
36	A	41	ALA	0	0.017	0.000	5.990	-0.456	-0.456	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.058	-0.025	9.225	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.694	-0.810	11.244	-0.097	-0.097	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.031	-0.035	13.130	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.891	0.946	15.842	0.061	0.061	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.002	-0.022	12.963	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.011	0.007	15.016	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.018	0.020	9.521	0.002	0.002	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.921	0.958	7.978	-0.080	-0.080	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.023	0.001	5.987	-0.070	-0.070	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.002	0.003	2.859	-0.851	1.219	1.198	-0.914	-2.354	0.006
47	A	52	VAL	0	0.005	0.001	3.482	-2.876	-1.601	0.461	-0.584	-1.152	-0.007
48	A	53	LYS	1	0.889	0.924	2.644	-6.113	-2.730	4.068	-1.902	-5.549	0.019
49	A	54	LYS	1	0.853	0.939	4.412	-2.540	-2.440	0.009	0.035	-0.144	0.000
50	A	55	LEU	0	-0.012	-0.010	5.545	0.495	0.495	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.006	-0.010	8.537	-0.196	-0.196	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.897	0.942	12.289	-0.292	-0.292	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.051	0.047	10.780	0.061	0.061	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.022	-0.004	12.862	-0.101	-0.101	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.013	0.015	15.962	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.008	-0.005	16.948	0.000	0.000	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.098	0.040	16.598	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.002	0.002	13.216	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.047	-0.031	12.447	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.053	0.047	11.767	-0.139	-0.139	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.872	0.941	11.324	0.145	0.145	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.894	0.940	8.418	-0.276	-0.276	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.021	0.012	7.076	-0.414	-0.414	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.021	0.023	7.727	-0.424	-0.424	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.768	0.855	5.001	0.712	0.712	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.794	-0.885	2.177	-21.860	-18.463	6.746	-3.797	-6.346	-0.047
67	A	72	LEU	0	-0.009	0.002	3.201	-2.022	-1.060	0.087	-0.436	-0.613	-0.004
68	A	73	ARG	1	0.883	0.925	5.892	0.879	0.879	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.041	-0.017	2.216	-0.730	-0.006	1.180	-0.364	-1.540	0.002
70	A	75	LEU	0	-0.014	-0.006	1.986	-2.474	-0.453	5.060	-1.463	-5.617	0.003
71	A	76	LYS	1	0.783	0.873	4.444	1.202	1.294	0.000	-0.023	-0.068	0.000
72	A	77	HIS	0	-0.048	-0.021	7.377	0.136	0.136	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.045	0.003	5.358	0.206	0.206	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.935	0.962	8.233	0.357	0.357	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.079	0.031	10.374	0.116	0.116	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.817	-0.888	10.668	0.213	0.213	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.009	0.002	10.428	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.044	-0.010	5.828	0.549	0.549	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.070	-0.016	2.577	-4.768	-1.439	2.000	-1.255	-4.074	0.012
80	A	85	GLY	0	0.097	0.035	4.882	-0.270	-0.016	-0.001	-0.012	-0.241	0.000
81	A	86	LEU	0	-0.093	-0.046	5.493	-0.769	-0.769	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.011	-0.009	7.410	0.252	0.252	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.840	-0.921	8.130	-0.081	-0.081	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.029	-0.003	7.500	-0.191	-0.191	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.001	0.001	8.964	0.123	0.123	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.012	-0.009	10.650	0.042	0.042	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.007	0.002	13.429	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.054	-0.005	16.401	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.924	0.932	18.427	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.001	0.004	21.245	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.080	0.037	19.381	0.002	0.002	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.927	-0.983	20.642	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.895	-0.923	20.431	0.047	0.047	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.071	-0.024	12.916	0.031	0.031	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.027	-0.031	15.870	-0.074	-0.074	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.887	-0.949	12.292	0.431	0.431	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.004	-0.002	7.305	-0.074	-0.074	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.018	0.016	6.909	0.279	0.279	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.018	0.002	2.503	-2.076	-0.677	0.699	-0.388	-1.709	-0.002
100	A	105	VAL	0	0.020	0.019	4.030	0.734	1.520	0.072	-0.242	-0.617	-0.001
101	A	106	THR	0	0.054	0.034	1.918	-13.447	-12.719	10.615	-3.775	-7.569	-0.034
102	A	107	HIS	0	0.088	0.027	4.320	0.204	0.768	0.000	-0.069	-0.494	0.000
103	A	108	LEU	0	-0.082	-0.034	2.311	-10.077	-6.278	4.092	-2.822	-5.069	-0.003
104	A	109	MET	0	-0.013	0.010	2.279	-8.428	-5.658	4.775	-2.265	-5.280	0.026
105	A	110	GLY	0	0.006	0.012	3.546	-3.922	-1.736	0.559	-0.713	-2.032	-0.003
106	A	111	ALA	0	-0.045	-0.039	2.245	-6.239	-4.851	2.932	-1.716	-2.603	-0.010
107	A	112	ASP	-1	-0.841	-0.910	2.750	0.562	-0.113	0.827	1.509	-1.661	-0.009
108	A	113	LEU	0	0.068	0.011	3.961	-0.309	-0.130	0.002	-0.034	-0.148	0.000
109	A	114	ASN	0	-0.013	-0.004	7.593	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.022	-0.034	4.726	1.433	1.477	-0.001	-0.007	-0.037	0.000
111	A	116	ILE	0	0.035	0.026	6.443	0.109	0.109	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.006	0.011	8.923	0.235	0.235	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.861	0.947	9.997	1.134	1.134	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.072	-0.027	9.916	0.005	0.005	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.002	0.007	12.682	0.152	0.152	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.935	0.978	14.897	0.206	0.206	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.002	0.005	12.854	0.013	0.013	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.015	-0.009	17.022	0.062	0.062	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.771	-0.897	19.243	0.028	0.028	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.839	-0.897	20.584	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.106	0.051	15.507	0.018	0.018	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.034	-0.014	16.209	0.045	0.045	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.003	0.001	17.695	0.068	0.068	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.083	0.041	14.880	0.070	0.070	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.026	-0.013	11.056	0.075	0.075	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.025	-0.027	14.140	0.158	0.158	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.023	-0.025	16.501	0.092	0.092	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.030	0.007	12.953	0.092	0.092	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.049	-0.014	11.933	0.149	0.149	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.003	-0.013	13.154	0.077	0.077	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.793	0.896	15.457	-0.242	-0.242	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.020	0.004	11.478	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.012	-0.026	9.956	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.852	0.927	12.065	-0.266	-0.266	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.029	0.035	9.791	-0.087	-0.087	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.005	-0.005	6.678	-0.080	-0.080	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.092	-0.067	10.022	-0.171	-0.171	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.061	-0.013	12.794	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.001	0.009	10.848	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.940	-0.966	12.716	-0.087	-0.087	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.077	-0.027	6.470	-0.107	-0.107	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.035	-0.024	9.605	0.146	0.146	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.018	-0.025	5.848	-1.493	-1.493	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.776	0.847	7.427	-0.380	-0.380	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.923	-0.974	8.273	1.702	1.702	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.086	0.065	8.910	0.567	0.567	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.913	0.952	10.156	-2.572	-2.572	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.053	0.027	10.091	0.479	0.479	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.002	-0.017	7.130	-0.379	-0.379	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.044	-0.024	5.880	-0.226	-0.226	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.017	0.025	6.842	0.954	0.954	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.011	0.005	2.702	-2.400	-1.213	0.840	-0.676	-1.352	0.005
153	A	158	VAL	0	0.001	-0.013	4.110	-0.079	0.182	0.001	-0.033	-0.229	0.000
154	A	159	ASN	0	0.046	0.011	5.573	-0.948	-0.948	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.980	-0.995	8.256	-0.870	-0.870	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.861	-0.931	10.935	-0.199	-0.199	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.081	-0.042	11.177	0.078	0.078	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.903	-0.926	11.121	0.151	0.151	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.047	-0.032	8.283	0.007	0.007	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.845	0.911	5.479	-0.442	-0.442	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.017	-0.013	5.960	0.676	0.676	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.003	-0.006	2.308	-5.091	0.032	1.433	-1.767	-4.790	0.013
163	A	168	ASP	-1	-0.916	-0.967	1.835	-3.057	-4.674	12.323	-5.034	-5.672	0.029
164	A	169	PHE	0	0.005	0.005	2.223	-7.108	-6.149	3.766	0.293	-5.018	-0.013
165	A	170	GLY	0	0.036	0.014	2.743	-4.788	-3.276	0.464	-0.742	-1.234	-0.011
166	A	171	LEU	0	-0.058	-0.043	2.065	-0.352	-0.789	4.250	-0.836	-2.977	0.007
167	A	172	ALA	0	0.039	0.048	5.231	0.256	0.309	-0.001	-0.002	-0.051	0.000
168	A	173	ARG	1	0.821	0.907	7.373	-0.199	-0.199	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.027	0.029	10.038	-0.072	-0.072	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.053	-0.024	13.044	-0.149	-0.149	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.863	-0.945	16.574	0.370	0.370	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.959	-0.968	19.698	0.454	0.454	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.836	-0.912	14.011	1.087	1.087	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.051	0.000	13.827	0.034	0.034	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.029	-0.023	18.503	-0.074	-0.074	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.024	0.021	22.181	0.011	0.011	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.008	-0.010	21.733	0.016	0.016	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.002	0.009	18.656	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.076	0.020	14.879	0.016	0.016	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.101	-0.071	14.226	0.067	0.067	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.858	0.908	15.002	-0.351	-0.351	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.051	-0.003	17.677	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.034	-0.043	15.095	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.913	0.971	12.142	-0.736	-0.736	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.042	0.021	16.794	-0.060	-0.060	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.010	0.005	18.847	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.758	-0.875	19.576	0.286	0.286	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.013	0.001	14.887	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.114	-0.028	18.726	0.010	0.010	0.000	0.000	0.000	0.000
190	A	195	LEU	0	0.010	-0.010	20.171	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.055	-0.014	19.924	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.007	-0.003	22.329	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.007	-0.010	22.213	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.012	0.005	19.619	0.023	0.023	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.040	0.029	13.088	0.003	0.003	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.064	0.023	15.814	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.105	0.030	13.611	0.028	0.028	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.003	0.003	14.589	0.080	0.080	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.011	-0.008	13.275	0.017	0.017	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.708	-0.843	10.852	0.814	0.814	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.018	-0.002	13.638	0.072	0.072	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.002	0.004	16.833	-0.039	-0.039	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.009	-0.004	13.856	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.005	0.007	14.422	0.017	0.017	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.040	0.022	16.562	-0.062	-0.062	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.077	-0.040	18.302	-0.060	-0.060	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.001	0.009	13.113	-0.053	-0.053	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.010	0.024	16.449	-0.087	-0.087	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.010	-0.001	18.497	-0.067	-0.067	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.841	-0.893	15.148	0.189	0.189	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.030	-0.018	12.924	-0.083	-0.083	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.032	-0.005	16.899	-0.061	-0.061	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.073	-0.037	20.467	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.066	-0.022	18.176	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.897	0.939	19.107	0.011	0.011	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.023	0.020	17.586	0.009	0.009	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.032	0.024	19.706	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.015	-0.017	21.803	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.007	0.011	21.328	0.041	0.041	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.001	-0.009	22.774	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.055	-0.053	24.385	0.029	0.029	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.851	-0.920	25.110	0.225	0.225	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.058	0.015	20.788	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.021	-0.005	24.901	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.840	-0.922	28.378	0.173	0.173	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.031	0.006	20.430	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.009	0.009	26.182	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.939	0.969	27.152	-0.155	-0.155	0.000	0.000	0.000	0.000
229	A	234	LEU	0	0.001	0.007	26.028	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.002	0.014	22.966	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.016	-0.019	27.252	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.902	0.966	30.299	-0.108	-0.108	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.017	0.014	27.023	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.024	-0.030	26.469	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.005	0.014	29.899	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.014	-0.009	31.125	0.010	0.010	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.014	-0.004	30.025	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.024	0.027	32.285	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.024	-0.011	34.092	0.004	0.004	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.946	-0.984	32.950	0.075	0.075	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.012	0.011	26.888	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.043	0.016	30.128	0.004	0.004	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.915	0.960	32.147	-0.069	-0.069	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.771	0.862	27.675	-0.119	-0.119	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.050	-0.005	27.468	0.005	0.005	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.030	-0.017	26.451	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.019	0.016	27.169	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.885	-0.954	29.118	0.086	0.086	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.010	-0.001	31.061	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.017	0.010	28.114	0.002	0.002	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.931	0.969	30.110	-0.094	-0.094	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.016	-0.017	32.443	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.009	0.017	30.779	0.001	0.001	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.019	0.016	29.397	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.042	-0.028	33.160	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.084	-0.031	35.997	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.049	-0.018	32.269	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.002	-0.007	36.952	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.011	-0.008	37.336	0.002	0.002	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.025	-0.008	33.803	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.001	0.011	35.975	0.004	0.004	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.841	0.913	31.060	-0.105	-0.105	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.024	0.002	32.938	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.007	-0.007	34.036	0.007	0.007	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.108	0.034	27.063	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.035	0.030	30.506	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.046	-0.031	32.766	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.043	-0.006	27.959	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.023	-0.020	24.193	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.001	0.002	28.260	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.015	-0.008	28.908	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.012	0.006	25.880	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.019	-0.008	26.316	0.011	0.011	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.042	0.010	28.024	0.014	0.014	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.003	0.004	28.428	0.010	0.010	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.053	0.023	24.205	0.017	0.017	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.019	-0.014	25.825	0.023	0.023	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.818	-0.891	28.110	0.114	0.114	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.005	-0.001	22.351	0.012	0.012	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.024	-0.011	22.388	0.025	0.025	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.893	-0.943	25.316	0.118	0.118	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.866	0.946	25.771	-0.113	-0.113	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.001	0.015	19.659	0.018	0.018	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.043	-0.006	21.893	0.019	0.019	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.006	0.007	24.005	-0.028	-0.028	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.014	-0.007	24.277	0.019	0.019	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.821	-0.911	24.850	0.145	0.145	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.070	0.023	20.826	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.863	-0.922	22.419	0.134	0.134	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.853	0.924	24.644	-0.113	-0.113	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.701	0.845	19.213	-0.288	-0.288	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.001	0.016	21.450	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.027	-0.004	19.367	0.033	0.033	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.063	0.018	15.899	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.021	0.005	18.007	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.010	-0.009	20.310	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.010	-0.010	20.389	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.008	0.003	18.239	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.034	0.034	22.194	-0.019	-0.019	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.132	-0.072	25.039	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.024	-0.004	26.844	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.073	-0.055	21.398	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.000	-0.004	20.100	0.004	0.004	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.001	0.004	24.285	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.093	-0.050	23.876	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.053	-0.054	20.434	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.119	-0.056	22.969	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.826	-0.908	23.584	0.028	0.028	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.056	-0.025	23.361	0.013	0.013	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.982	-0.978	24.164	0.031	0.031	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.910	-0.953	20.638	0.074	0.074	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.781	-0.869	18.664	0.202	0.202	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.003	0.019	16.037	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.026	-0.026	16.157	0.051	0.051	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.015	-0.015	12.697	-0.021	-0.021	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.898	-0.935	14.670	-0.137	-0.137	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.006	-0.006	14.336	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.003	0.000	7.027	-0.041	-0.041	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.852	-0.890	12.524	-0.255	-0.255	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.055	0.009	11.094	-0.066	-0.066	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.062	-0.055	12.525	0.021	0.021	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.031	-0.019	8.459	0.057	0.057	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.711	-0.841	9.325	-0.581	-0.581	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.068	-0.011	13.596	0.046	0.046	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.971	0.995	16.462	0.287	0.287	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.945	-0.966	17.247	-0.099	-0.099	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.013	-0.016	16.890	0.001	0.001	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.009	-0.010	19.629	0.014	0.014	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.006	-0.018	18.377	-0.033	-0.033	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.886	-0.947	18.525	-0.093	-0.093	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.870	-0.928	19.869	-0.142	-0.142	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.011	-0.004	13.681	-0.074	-0.074	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.893	0.973	14.883	-0.021	-0.021	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.033	0.010	16.405	-0.025	-0.025	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.007	0.008	14.657	-0.022	-0.022	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.049	-0.045	10.896	-0.113	-0.113	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.006	-0.015	13.202	-0.057	-0.057	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.859	-0.925	15.941	-0.279	-0.279	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.914	-0.954	11.145	-0.675	-0.675	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.043	-0.014	10.878	-0.046	-0.046	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.035	-0.019	13.078	0.034	0.034	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.036	-0.014	15.411	0.016	0.016	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.048	-0.015	11.032	-0.022	-0.022	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.005	-0.003	14.527	0.063	0.063	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.085	-0.054	14.081	-0.030	-0.030	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.919	-0.934	12.131	-0.224	-0.224	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #347(A:401:P66)