FMO DATABASE

FMODB ID: P44NP

Calculation Name: 3S4Q-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-n-cyclopropyl-4-methylbenzamide

ligand 3-letter code: NK0

PDB ID: 3S4Q

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5748399.803975
FMO2-HF: Nuclear repulsion	5608062.915211
FMO2-HF: Total energy	-140336.888764
FMO2-MP2: Total energy	-140746.538644

3D Structure

Snapshot

Ligand structure

NK0

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.
-112.126	-85.998	107.479	-40.598	-93.016	-0.009

Interactive mode: IFIE and PIEDA for fragment #347(A:361:NK0)

Summations of interaction energy for fragment #347(A:361:NK0)

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.
-112.126	-85.998	107.479	-40.598	-93.016	0.009

Interaction energy analysis for fragmet #347(A:361:NK0)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / 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

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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	0.833	0.899	16.674	0.643	0.643	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.091	0.056	19.371	-0.001	-0.001	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.022	0.025	13.160	-0.027	-0.027	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.068	-0.073	14.869	0.096	0.096	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.965	0.997	15.907	0.278	0.278	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.027	-0.002	14.757	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.979	-0.972	16.235	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.046	0.017	13.062	0.032	0.032	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.025	-0.010	11.699	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.934	0.958	15.674	-0.255	-0.255	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.023	-0.008	12.799	-0.101	-0.101	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.020	0.000	15.838	0.026	0.026	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.019	-0.012	6.683	-0.155	-0.155	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.906	-0.971	12.714	-0.470	-0.470	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.031	0.009	9.579	-0.174	-0.174	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.011	-0.013	11.712	0.131	0.131	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.896	-0.970	14.351	-0.419	-0.419	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.913	0.967	12.461	1.172	1.172	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.020	-0.037	9.690	-0.037	-0.037	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.043	0.052	12.913	0.100	0.100	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.040	-0.019	11.921	0.037	0.037	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.044	0.024	9.528	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.008	0.007	8.019	0.091	0.091	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.002	-0.009	7.565	0.140	0.140	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.003	0.016	2.950	-3.314	-0.831	0.813	-0.967	-2.329	0.011
26	A	31	GLY	0	0.059	0.037	2.840	-2.712	-0.343	0.824	-1.260	-1.933	0.012
27	A	32	SER	0	-0.012	-0.016	2.227	-4.174	-3.164	0.801	-0.389	-1.422	0.002
28	A	33	GLY	0	-0.014	0.017	3.950	-1.281	-1.135	0.005	-0.049	-0.102	0.000
29	A	34	ALA	0	0.038	0.011	7.790	-0.214	-0.214	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.051	-0.023	10.044	-0.109	-0.109	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.029	0.003	9.900	-0.329	-0.329	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.040	-0.015	6.495	0.046	0.046	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.033	0.015	2.587	-4.533	-1.924	4.327	-1.662	-5.275	0.012
34	A	39	CYS	0	-0.039	-0.013	5.004	0.079	0.335	-0.001	-0.015	-0.240	0.000
35	A	40	ALA	0	0.019	0.007	4.968	-0.319	-0.319	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.006	-0.014	6.400	-0.102	-0.102	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.058	-0.020	8.779	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.806	-0.923	10.881	-0.872	-0.872	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.067	-0.037	12.717	0.126	0.126	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.886	0.955	14.585	0.722	0.722	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.039	-0.033	13.149	0.058	0.058	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.005	0.019	15.075	0.076	0.076	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.041	0.023	10.069	0.112	0.112	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.964	0.969	6.237	-0.265	-0.265	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.027	0.035	6.059	0.623	0.623	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.012	0.003	2.302	-0.744	0.645	1.613	-0.811	-2.192	0.001
47	A	52	VAL	0	0.022	0.005	3.278	-3.692	-2.408	0.119	-0.515	-0.889	-0.004
48	A	53	LYS	1	0.876	0.934	2.306	-1.106	1.443	4.995	-1.891	-5.653	0.012
49	A	54	LYS	1	0.920	0.990	3.797	-0.794	-0.601	0.006	0.026	-0.226	0.000
50	A	55	LEU	0	0.019	0.000	5.081	0.793	0.793	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.035	-0.008	8.084	0.219	0.219	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.900	0.909	11.492	0.015	0.015	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.035	0.028	10.790	0.069	0.069	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.053	0.029	12.427	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.023	0.025	15.778	0.132	0.132	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.022	0.007	16.109	0.064	0.064	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.066	0.036	16.345	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.020	0.015	12.085	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.109	-0.047	11.600	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.062	0.035	11.051	-0.243	-0.243	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.859	0.958	10.751	0.465	0.465	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.838	0.918	6.023	0.501	0.501	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.002	-0.005	6.279	-0.669	-0.669	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.003	0.014	7.314	-0.449	-0.449	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.930	0.962	5.434	1.192	1.192	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.826	-0.884	2.025	-24.326	-22.896	9.758	-4.419	-6.768	-0.051
67	A	72	LEU	0	0.018	0.003	3.093	-2.102	-1.016	0.107	-0.480	-0.714	-0.007
68	A	73	ARG	1	0.880	0.946	5.808	1.524	1.524	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.036	-0.027	2.645	-0.694	0.235	0.427	-0.250	-1.106	-0.001
70	A	75	LEU	0	0.006	-0.004	2.165	-2.675	-0.152	3.363	-1.223	-4.663	0.005
71	A	76	LYS	1	0.837	0.940	4.845	1.909	1.964	-0.001	-0.008	-0.045	0.000
72	A	77	HIS	0	-0.047	-0.018	7.472	0.138	0.138	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.060	0.000	5.573	0.225	0.225	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.955	0.957	7.666	0.436	0.436	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.097	0.046	9.654	0.164	0.164	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.830	-0.917	10.328	0.736	0.736	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.011	0.010	10.023	-0.048	-0.048	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.043	-0.010	5.631	0.591	0.591	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.084	-0.022	2.387	-4.737	-2.478	5.326	-1.740	-5.846	0.016
80	A	85	GLY	0	0.068	0.030	5.334	-0.257	-0.257	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.054	-0.029	4.922	-1.023	-1.023	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.024	-0.007	6.493	0.562	0.562	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.851	-0.914	7.154	-1.195	-1.195	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.001	0.007	6.718	-0.908	-0.908	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.031	-0.005	7.988	0.471	0.471	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.036	-0.008	10.432	-0.099	-0.099	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.004	0.001	13.068	0.040	0.040	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.012	0.026	15.822	0.085	0.085	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.947	0.968	18.163	0.434	0.434	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.048	-0.021	21.031	0.019	0.019	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.073	0.040	19.699	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.944	-1.004	20.358	-0.440	-0.440	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.922	-0.952	20.977	-0.503	-0.503	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.060	-0.018	12.616	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.029	-0.045	16.109	0.018	0.018	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.937	-0.958	12.529	-0.719	-0.719	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.003	-0.016	7.907	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.009	0.013	6.638	0.148	0.148	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.022	0.012	2.384	-1.375	-0.092	0.757	-0.395	-1.646	-0.002
100	A	105	VAL	0	-0.002	-0.002	2.568	-4.160	-2.316	0.933	-1.115	-1.663	-0.016
101	A	106	THR	0	0.047	0.020	2.387	-10.410	-6.167	3.963	-2.344	-5.862	-0.020
102	A	107	HIS	0	0.065	0.031	3.817	0.933	1.410	0.000	-0.020	-0.457	0.000
103	A	108	LEU	0	-0.065	-0.039	2.175	-8.215	-5.341	6.804	-3.208	-6.470	0.004
104	A	109	MET	0	-0.012	-0.008	1.650	-2.742	-16.505	24.370	-6.666	-3.940	0.032
105	A	110	GLY	0	0.041	0.009	2.703	-1.643	-0.677	1.978	-0.216	-2.728	-0.009
106	A	111	ALA	0	-0.051	-0.030	2.589	-4.174	-2.491	5.840	-2.958	-4.565	-0.002
107	A	112	ASP	-1	-0.827	-0.913	3.499	-0.677	-0.675	0.095	1.598	-1.696	-0.002
108	A	113	LEU	0	0.013	-0.013	4.676	-0.175	-0.031	0.000	-0.012	-0.131	0.000
109	A	114	ASN	0	-0.020	-0.018	7.085	0.163	0.163	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.013	0.012	3.749	-1.138	-0.748	0.004	-0.074	-0.320	0.000
111	A	116	ILE	0	-0.004	0.017	7.348	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.039	0.026	10.263	-0.066	-0.066	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.883	0.933	9.978	-0.228	-0.228	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.078	-0.047	13.922	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.038	-0.004	15.477	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.867	0.923	17.361	-0.355	-0.355	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.052	0.029	14.521	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.003	0.004	18.861	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.772	-0.883	20.555	0.460	0.460	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.806	-0.901	22.155	0.479	0.479	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.022	0.012	13.859	-0.037	-0.037	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.025	-0.023	16.981	0.084	0.084	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.055	-0.016	18.219	0.067	0.067	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.079	0.040	15.110	0.032	0.032	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.031	0.005	11.912	0.112	0.112	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.007	-0.023	14.974	0.127	0.127	0.000	0.000	0.000	0.000
127	A	132	TYR	0	0.001	0.011	17.239	0.079	0.079	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.014	-0.022	12.843	0.067	0.067	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.036	-0.015	12.674	0.130	0.130	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.002	-0.010	12.827	0.059	0.059	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.874	0.946	15.049	-0.743	-0.743	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.016	0.001	11.243	-0.078	-0.078	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.051	-0.034	10.052	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.884	0.969	11.527	-0.504	-0.504	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.077	0.047	8.980	-0.125	-0.125	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.029	-0.014	6.682	-0.127	-0.127	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.039	-0.035	9.286	-0.250	-0.250	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.045	0.001	12.141	-0.089	-0.089	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.007	0.008	10.140	-0.064	-0.064	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.884	-0.928	11.312	-0.219	-0.219	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.036	-0.019	5.799	-0.143	-0.143	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.002	0.016	9.268	0.194	0.194	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.035	-0.027	6.363	-1.505	-1.505	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.802	0.873	7.720	-0.482	-0.482	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.867	-0.926	9.513	1.067	1.067	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.022	0.039	9.301	0.457	0.457	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.939	0.959	9.118	-2.690	-2.690	0.000	0.000	0.000	0.000
148	A	153	PRO	0	-0.003	-0.011	9.628	0.418	0.418	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.050	0.029	6.150	0.142	0.142	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.044	-0.017	5.211	-0.114	-0.114	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.019	0.022	6.642	0.907	0.907	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.007	0.008	3.672	-1.783	-0.880	0.038	-0.233	-0.708	0.001
153	A	158	VAL	0	0.026	-0.008	5.010	-0.194	-0.034	-0.001	-0.007	-0.153	0.000
154	A	159	ASN	0	-0.022	-0.009	6.144	0.608	0.608	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.949	-0.978	7.553	1.008	1.008	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.902	-0.950	11.089	0.579	0.579	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.109	-0.043	11.397	-0.107	-0.107	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.848	-0.908	10.297	1.068	1.068	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.073	-0.039	8.491	0.391	0.391	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.870	0.923	5.279	-1.589	-1.589	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.026	-0.004	6.231	0.269	0.269	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.008	-0.005	2.208	-5.428	-1.137	7.046	-2.462	-8.874	0.011
163	A	168	ASP	-1	-0.920	-0.982	1.726	-1.484	-7.473	17.693	-5.944	-5.761	0.027
164	A	169	PHE	0	0.014	0.009	2.474	-7.435	-5.907	2.059	0.662	-4.249	-0.010
165	A	170	GLY	0	0.016	-0.006	2.547	-5.499	-3.916	1.084	-0.995	-1.672	-0.015
166	A	171	LEU	0	-0.016	0.007	2.344	-1.545	-0.641	2.335	-0.553	-2.686	0.002
167	A	172	ALA	0	0.002	0.000	4.936	0.130	0.165	-0.001	-0.003	-0.032	0.000
168	A	173	ARG	1	0.806	0.886	8.470	0.120	0.120	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.016	0.004	10.548	-0.058	-0.058	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.003	-0.004	10.823	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.797	-0.880	14.014	0.519	0.519	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.776	-0.852	16.454	0.573	0.573	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.754	-0.886	18.464	0.347	0.347	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.055	-0.022	21.819	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.053	-0.031	17.637	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.024	-0.016	19.305	0.047	0.047	0.000	0.000	0.000	0.000
177	A	182	TYR	0	0.017	-0.013	18.226	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.039	-0.024	13.511	0.015	0.015	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.004	0.023	15.093	0.095	0.095	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.011	-0.034	14.221	0.076	0.076	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.788	0.901	16.185	-0.456	-0.456	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.021	0.004	15.057	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.010	-0.002	13.691	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.788	0.891	12.441	-0.688	-0.688	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.014	0.026	17.099	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.017	-0.005	18.894	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.856	-0.941	19.644	0.356	0.356	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.050	-0.020	15.747	-0.042	-0.042	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.013	0.015	18.933	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.021	-0.013	20.558	-0.029	-0.029	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.041	-0.023	19.218	-0.059	-0.059	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.020	0.009	16.345	0.032	0.032	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.012	0.012	15.114	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.000	-0.012	11.243	0.052	0.052	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.033	-0.017	14.730	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.059	0.032	16.964	0.080	0.080	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.096	0.041	13.690	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.074	-0.039	14.618	0.103	0.103	0.000	0.000	0.000	0.000
199	A	204	VAL	0	0.010	-0.005	13.206	0.031	0.031	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.737	-0.873	10.985	1.062	1.062	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.027	-0.008	13.790	0.088	0.088	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.007	0.007	17.108	-0.042	-0.042	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.020	-0.031	14.284	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.003	-0.003	14.660	0.034	0.034	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.052	0.020	16.899	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.035	-0.024	18.318	-0.057	-0.057	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.015	0.012	13.161	-0.033	-0.033	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.012	0.026	16.137	-0.048	-0.048	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.013	-0.007	18.573	-0.057	-0.057	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.919	-0.961	14.760	0.640	0.640	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.007	-0.003	13.170	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.025	-0.006	16.970	-0.057	-0.057	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.091	-0.049	19.765	-0.054	-0.054	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.048	0.040	17.333	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.920	0.936	18.358	-0.363	-0.363	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.019	0.030	16.584	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.007	0.008	19.042	-0.038	-0.038	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.031	-0.010	21.045	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.005	0.008	19.670	0.038	0.038	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.001	0.009	21.065	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.021	-0.017	21.936	0.038	0.038	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.885	-0.944	23.282	0.297	0.297	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.041	-0.055	20.242	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.032	-0.013	24.690	0.002	0.002	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.858	-0.937	26.773	0.315	0.315	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.027	0.019	21.801	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.011	0.009	25.197	0.000	0.000	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.914	0.968	27.082	-0.218	-0.218	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.029	-0.018	24.749	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.000	-0.006	22.621	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.018	-0.019	27.070	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.874	0.956	30.210	-0.265	-0.265	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.019	0.010	26.853	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.016	-0.008	26.600	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.015	0.012	30.044	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.006	-0.007	31.730	0.007	0.007	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.008	-0.012	30.517	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.058	0.032	32.791	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.012	-0.003	35.390	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.930	-0.969	34.328	0.136	0.136	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.038	0.009	28.486	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.011	-0.006	32.298	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.888	0.949	34.655	-0.099	-0.099	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.916	0.965	29.175	-0.173	-0.173	0.000	0.000	0.000	0.000
245	A	250	ILE	0	0.007	0.015	29.411	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.019	0.019	28.441	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.018	-0.001	27.974	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.899	-0.938	30.090	0.100	0.100	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.065	0.037	29.465	0.005	0.005	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.017	0.006	28.531	0.009	0.009	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.837	0.902	30.387	-0.104	-0.104	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.043	-0.053	33.721	0.002	0.002	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.035	0.046	29.734	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.009	0.006	29.957	0.004	0.004	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.047	-0.022	33.991	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.069	-0.024	35.635	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.007	0.005	32.802	0.001	0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.040	-0.033	36.702	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.003	0.002	37.323	0.013	0.013	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.009	0.007	34.745	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.001	0.011	36.255	0.003	0.003	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.877	0.918	31.745	-0.242	-0.242	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.034	-0.006	32.773	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.031	-0.015	33.664	0.019	0.019	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.122	0.050	27.173	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.056	0.036	30.233	0.010	0.010	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.050	-0.037	31.896	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.011	0.003	27.002	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.059	-0.023	23.374	0.012	0.012	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.000	0.002	28.133	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.034	-0.020	28.404	0.011	0.011	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.021	0.000	26.395	0.003	0.003	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.038	0.016	26.903	-0.036	-0.036	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.044	0.011	28.767	0.014	0.014	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.004	0.000	28.749	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.022	0.007	24.664	0.021	0.021	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.044	-0.033	26.094	0.021	0.021	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.794	-0.873	28.623	0.291	0.291	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.011	0.015	22.240	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.037	0.002	22.139	0.011	0.011	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.881	-0.908	25.507	0.265	0.265	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.827	0.891	26.070	-0.299	-0.299	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.035	-0.010	19.739	0.005	0.005	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.032	-0.014	22.095	0.011	0.011	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.003	0.008	24.157	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.008	-0.024	24.311	0.015	0.015	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.860	-0.937	24.921	0.194	0.194	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.088	0.034	21.657	0.009	0.009	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.963	-0.979	22.791	0.173	0.173	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.835	0.926	25.386	-0.187	-0.187	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.835	0.936	20.022	-0.408	-0.408	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.002	0.011	21.499	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.030	-0.004	19.091	0.045	0.045	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.069	0.025	15.373	0.006	0.006	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.013	0.007	17.374	0.012	0.012	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.024	-0.019	19.586	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.014	-0.015	20.027	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.022	0.003	17.893	0.018	0.018	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.036	0.027	21.855	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.073	-0.029	24.862	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.020	-0.006	26.660	0.012	0.012	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.090	-0.064	21.910	0.010	0.010	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.023	-0.009	20.795	0.030	0.030	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.005	0.001	24.978	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.036	-0.015	25.564	-0.033	-0.033	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.048	-0.054	20.394	0.021	0.021	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.103	-0.044	22.548	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.854	-0.935	23.925	0.245	0.245	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.094	-0.055	23.637	0.012	0.012	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.937	-0.953	24.086	0.156	0.156	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.911	-0.937	21.438	0.251	0.251	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.834	-0.930	18.799	0.528	0.528	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.034	-0.017	15.430	-0.033	-0.033	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.038	-0.035	15.687	0.074	0.074	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.021	-0.006	11.985	-0.021	-0.021	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.931	-0.959	13.882	-0.137	-0.137	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.021	-0.022	13.728	-0.069	-0.069	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.049	0.032	7.895	-0.166	-0.166	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.885	-0.951	12.775	-0.457	-0.457	0.000	0.000	0.000	0.000
320	A	325	GLN	0	-0.043	-0.029	11.949	-0.113	-0.113	0.000	0.000	0.000	0.000
321	A	326	SER	0	0.011	-0.001	13.012	0.015	0.015	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.076	-0.048	8.422	0.058	0.058	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.829	-0.920	9.737	-0.923	-0.923	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.036	-0.009	13.766	0.041	0.041	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.925	0.983	16.571	0.530	0.530	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.925	-0.982	16.336	-0.438	-0.438	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.041	-0.007	16.836	0.038	0.038	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.001	-0.014	19.240	0.003	0.003	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.026	-0.028	17.508	-0.052	-0.052	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.896	-0.948	17.856	-0.529	-0.529	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.811	-0.910	19.507	-0.459	-0.459	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.012	-0.012	13.883	-0.094	-0.094	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.923	0.974	14.693	0.519	0.519	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.051	0.009	15.794	-0.071	-0.071	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.002	0.023	14.412	-0.018	-0.018	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.042	-0.037	10.482	-0.155	-0.155	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.024	-0.012	12.757	-0.126	-0.126	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.834	-0.920	15.800	-0.793	-0.793	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.954	-0.966	11.383	-1.114	-1.114	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.033	-0.022	10.862	-0.135	-0.135	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.045	-0.021	13.074	0.046	0.046	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.056	-0.047	15.906	0.027	0.027	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.045	-0.016	10.623	0.017	0.017	0.000	0.000	0.000	0.000
344	A	349	VAL	0	0.000	0.003	14.403	0.064	0.064	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.081	-0.043	13.143	-0.049	-0.049	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.954	-0.956	11.869	-0.524	-0.524	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:NK0)