FMO DATABASE

FMODB ID: XVV1X

Calculation Name: 3NWW-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methylethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-ethylurea

ligand 3-letter code: 3NW

PDB ID: 3NWW

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	3NW=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5816017.500522
FMO2-HF: Nuclear repulsion	5675226.530739
FMO2-HF: Total energy	-140790.969783
FMO2-MP2: Total energy	-141201.910041

3D Structure

Snapshot

Ligand structure

3NW

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.
-295.273	-271.508	137.539	-50.053	-111.253	0.188

Interactive mode: IFIE and PIEDA for fragment #347(A:361:3NW)

Summations of interaction energy for fragment #347(A:361:3NW)

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.
-295.273	-271.508	137.539	-50.053	-111.253	-0.188

Interaction energy analysis for fragmet #347(A:361:3NW)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.814 / q_NPA : 0.948

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	0.847	0.903	14.753	12.016	12.016	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.067	0.057	17.931	0.162	0.162	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.007	0.004	12.778	-0.303	-0.303	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.065	-0.055	14.152	0.641	0.641	0.000	0.000	0.000	0.000
5	A	10	ARG	1	1.004	1.006	15.939	11.889	11.889	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.012	0.000	15.077	0.422	0.422	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.913	-0.961	16.579	-14.216	-14.216	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.020	-0.013	11.939	0.148	0.148	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.013	-0.016	12.292	0.304	0.304	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.969	0.978	15.320	14.072	14.072	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.051	0.002	12.556	0.582	0.582	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.060	0.022	15.484	0.168	0.168	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.033	-0.013	6.706	-0.455	-0.455	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.893	-0.964	12.916	-12.540	-12.540	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.000	0.011	9.763	-0.502	-0.502	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.018	-0.007	10.953	0.824	0.824	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.855	-0.946	13.481	-11.690	-11.690	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.824	0.888	11.918	15.277	15.277	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.062	-0.056	9.018	-0.377	-0.377	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.022	0.031	12.045	0.276	0.276	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.025	-0.018	13.017	-0.381	-0.381	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.004	0.014	9.319	-0.827	-0.827	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.015	-0.008	8.812	0.554	0.554	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.016	-0.024	8.307	-1.286	-1.286	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.019	0.013	3.316	-0.770	0.372	0.086	-0.168	-1.059	0.000
26	A	31	GLY	0	0.005	0.019	4.699	-2.704	-2.431	-0.001	-0.015	-0.257	0.000
27	A	32	SER	0	-0.055	-0.034	4.580	2.866	3.244	-0.001	-0.116	-0.262	0.000
28	A	33	GLY	0	0.065	0.012	1.972	-14.927	-15.774	10.988	-4.807	-5.333	-0.029
29	A	34	ALA	0	0.000	0.002	2.670	7.662	4.093	1.880	4.290	-2.602	-0.004
30	A	35	TYR	0	0.010	0.003	3.731	6.054	6.275	0.017	0.041	-0.279	0.000
31	A	36	GLY	0	0.054	0.028	5.744	4.263	4.263	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.015	0.011	5.650	-5.104	-5.104	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.038	0.022	2.925	-2.415	1.521	1.556	-1.137	-4.355	0.011
34	A	39	CYS	0	-0.046	-0.011	5.476	0.188	0.188	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.049	0.046	5.586	-0.404	-0.404	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.007	-0.007	7.307	0.904	0.904	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.039	-0.026	9.468	-0.431	-0.431	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.709	-0.815	10.438	-15.035	-15.035	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.004	-0.018	12.463	0.298	0.298	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.919	0.970	14.502	13.170	13.170	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.006	-0.020	12.344	0.304	0.304	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.010	0.010	15.146	0.257	0.257	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.012	0.017	9.695	-0.223	-0.223	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.922	0.966	7.259	19.297	19.297	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.032	0.006	6.009	-0.343	-0.343	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.009	-0.003	2.515	-1.678	0.089	2.168	-1.211	-2.725	0.005
47	A	52	VAL	0	0.007	-0.007	3.119	-4.499	-2.428	0.230	-0.928	-1.373	-0.009
48	A	53	LYS	1	0.770	0.846	2.406	37.295	44.315	3.543	-3.303	-7.260	0.034
49	A	54	LYS	1	0.866	0.940	4.252	18.228	18.480	0.003	-0.053	-0.202	0.000
50	A	55	LEU	0	0.008	-0.006	5.641	-1.078	-1.078	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.019	-0.026	9.204	2.418	2.418	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.905	0.949	11.686	16.960	16.960	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.077	0.064	11.299	0.001	0.001	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.092	0.030	12.918	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.033	-0.008	15.983	1.286	1.286	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.039	0.005	16.815	0.553	0.553	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.099	0.043	16.357	-0.668	-0.668	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.013	0.012	13.674	-0.640	-0.640	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.135	-0.093	12.275	-1.443	-1.443	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.066	0.050	11.569	-1.054	-1.054	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.850	0.933	11.329	14.958	14.958	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.892	0.953	8.145	24.111	24.111	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.027	-0.014	6.753	-2.581	-2.581	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.017	0.017	7.453	-0.840	-0.840	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.798	0.869	5.158	21.489	21.489	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.782	-0.851	2.046	-63.463	-63.705	10.435	-4.056	-6.137	-0.052
67	A	72	LEU	0	0.000	0.000	3.489	-0.967	-0.439	0.029	-0.144	-0.414	-0.002
68	A	73	ARG	1	0.879	0.928	6.189	16.467	16.467	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.033	-0.006	2.502	-0.018	0.411	1.507	-0.383	-1.554	0.000
70	A	75	LEU	0	-0.006	-0.011	2.099	-1.849	-1.087	7.199	-1.552	-6.409	0.001
71	A	76	LYS	1	0.767	0.862	3.950	16.853	16.997	0.006	-0.039	-0.110	0.000
72	A	77	HIS	0	-0.048	-0.012	6.743	0.916	0.916	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.068	-0.017	5.024	1.255	1.255	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.930	0.960	7.404	15.012	15.012	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.092	0.051	10.304	0.059	0.059	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.839	-0.904	10.852	-15.308	-15.308	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.025	-0.009	11.049	0.022	0.022	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.031	-0.021	5.950	-1.179	-1.179	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.065	-0.021	2.224	-2.060	0.077	1.118	-0.685	-2.570	0.001
80	A	85	GLY	0	0.092	0.048	5.226	0.222	0.222	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.073	-0.025	2.824	-2.147	-1.518	0.099	-0.146	-0.582	-0.002
82	A	87	LEU	0	-0.017	-0.007	5.443	1.526	1.526	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.838	-0.906	5.948	-15.215	-15.215	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.016	-0.001	5.375	-2.600	-2.600	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.011	0.005	7.236	1.434	1.434	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.004	-0.030	9.745	-0.669	-0.669	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.007	0.001	12.541	0.366	0.366	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.031	0.009	15.366	0.610	0.610	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.923	0.944	17.623	10.479	10.479	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.014	0.000	20.429	0.268	0.268	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.048	0.028	19.000	-0.491	-0.491	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.931	-0.982	20.276	-10.701	-10.701	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.911	-0.948	20.418	-11.395	-11.395	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.076	-0.024	12.208	-0.632	-0.632	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.006	-0.028	16.396	0.380	0.380	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.953	-0.958	12.213	-17.100	-17.100	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.021	0.002	7.128	0.514	0.514	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.002	0.014	6.491	-0.825	-0.825	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.011	0.008	1.990	-0.209	-0.273	4.976	-1.644	-3.268	0.006
100	A	105	VAL	0	0.007	0.004	2.480	-4.253	-3.107	2.301	-1.069	-2.379	-0.015
101	A	106	THR	0	0.008	-0.011	2.600	-1.642	0.508	4.255	-1.059	-5.346	0.003
102	A	107	HIS	0	0.097	0.038	4.427	-0.767	-0.270	0.001	-0.040	-0.458	0.000
103	A	108	LEU	0	-0.092	-0.043	2.644	-10.864	-5.989	2.486	-2.454	-4.907	-0.002
104	A	109	MET	0	0.004	0.000	1.892	-6.140	-11.991	16.670	-4.707	-6.111	0.027
105	A	110	GLY	0	0.036	0.028	1.726	-20.657	-24.538	14.206	-5.316	-5.009	-0.062
106	A	111	ALA	0	-0.024	-0.015	2.314	-5.818	-5.158	4.779	-2.021	-3.418	-0.022
107	A	112	ASP	-1	-0.859	-0.927	2.714	-40.859	-40.984	1.311	0.795	-1.981	-0.008
108	A	113	LEU	0	0.082	0.015	4.100	2.697	2.826	0.006	-0.017	-0.117	0.000
109	A	114	ASN	0	-0.069	-0.028	6.892	3.645	3.645	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.064	-0.045	3.821	4.635	4.778	0.000	-0.014	-0.130	0.000
111	A	116	ILE	0	0.054	0.039	6.820	1.880	1.880	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.022	0.037	9.182	1.749	1.749	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.920	0.952	11.035	21.995	21.995	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.115	-0.055	10.412	0.991	0.991	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.025	-0.022	13.062	1.129	1.129	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.907	0.969	15.006	12.291	12.291	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.028	0.023	12.618	0.397	0.397	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.013	0.002	16.862	0.372	0.372	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.759	-0.877	18.932	-12.416	-12.416	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.853	-0.911	20.486	-12.681	-12.681	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.086	0.042	14.186	-0.092	-0.092	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.065	-0.034	15.980	-0.832	-0.832	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.030	-0.023	17.442	-0.477	-0.477	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.096	0.051	14.962	-0.261	-0.261	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.008	-0.001	10.898	-0.726	-0.726	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.021	-0.037	14.356	-0.796	-0.796	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.028	-0.026	16.896	-0.454	-0.454	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.066	0.013	13.028	-0.248	-0.248	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.057	-0.017	11.830	-0.608	-0.608	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.006	-0.009	12.765	-0.206	-0.206	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.841	0.911	15.127	14.460	14.460	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.034	0.008	11.019	0.258	0.258	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.068	-0.046	9.682	-0.255	-0.255	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.877	0.939	11.767	12.708	12.708	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.054	0.042	9.114	0.343	0.343	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.010	0.005	6.760	0.017	0.017	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.080	-0.060	9.377	0.922	0.922	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.052	-0.009	12.122	0.662	0.662	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.027	0.018	9.820	0.518	0.518	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.953	-0.974	11.211	-13.578	-13.578	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.069	-0.025	5.340	-0.796	-0.796	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.017	-0.020	8.606	0.449	0.449	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.035	-0.034	5.678	1.588	1.588	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.880	0.925	7.495	19.166	19.166	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.836	-0.881	6.508	-35.112	-35.112	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.008	0.025	6.637	-3.979	-3.979	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.822	0.868	4.135	45.574	45.715	0.000	-0.009	-0.132	0.000
148	A	153	PRO	0	0.055	0.026	6.642	-3.289	-3.289	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.009	-0.003	3.366	-2.147	-1.715	0.012	-0.115	-0.330	0.000
150	A	155	ASN	0	-0.056	-0.043	2.316	-10.925	-9.187	2.001	-1.309	-2.429	-0.012
151	A	156	LEU	0	0.019	0.036	3.400	6.061	6.132	0.024	0.110	-0.205	-0.001
152	A	157	ALA	0	0.005	-0.001	4.222	-1.877	-1.407	0.001	-0.055	-0.415	0.000
153	A	158	VAL	0	0.004	-0.007	4.498	2.591	2.741	-0.001	-0.009	-0.140	0.000
154	A	159	ASN	0	0.025	0.010	5.317	-4.183	-4.183	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.936	-0.977	7.892	-18.375	-18.375	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.918	-0.957	10.086	-16.300	-16.300	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.049	-0.028	10.975	0.511	0.511	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.871	-0.904	10.980	-16.131	-16.131	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.045	-0.026	9.010	-1.795	-1.795	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.845	0.909	6.367	21.284	21.284	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.003	0.014	5.699	-3.028	-3.028	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.004	-0.002	2.045	-3.211	1.775	5.674	-2.473	-8.187	0.015
163	A	168	ASP	-1	-0.890	-0.989	1.717	-114.061	-118.759	31.576	-13.613	-13.265	-0.044
164	A	169	PHE	0	0.050	0.026	2.616	-4.759	-4.093	3.448	1.187	-5.302	-0.014
165	A	170	GLY	0	0.049	0.013	2.686	-5.095	-3.412	1.153	-1.162	-1.673	-0.016
166	A	171	LEU	0	-0.044	-0.015	2.347	0.839	2.209	1.799	-0.645	-2.524	0.003
167	A	172	ALA	0	0.008	0.018	5.212	1.547	1.593	-0.001	-0.002	-0.044	0.000
168	A	173	ARG	1	0.863	0.895	7.582	23.077	23.077	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.054	0.000	11.617	-0.132	-0.132	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.020	-0.004	13.046	0.520	0.520	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.709	-0.832	10.697	-24.436	-24.436	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.850	-0.898	13.543	-17.101	-17.101	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.833	-0.905	16.440	-14.797	-14.797	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.055	-0.045	19.287	-0.050	-0.050	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.116	-0.068	19.334	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.080	0.049	16.273	-0.243	-0.243	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.040	-0.020	9.495	-0.664	-0.664	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.007	-0.013	11.462	-1.035	-1.035	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.024	0.038	13.588	-0.698	-0.698	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.020	0.078	14.163	-0.950	-0.950	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.824	0.773	11.350	20.569	20.569	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.117	-0.010	12.674	0.643	0.643	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.036	-0.065	10.366	0.238	0.238	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.775	0.863	11.030	22.682	22.682	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.023	0.010	14.279	0.875	0.875	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.008	0.005	17.444	-0.102	-0.102	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.763	-0.895	19.723	-14.215	-14.215	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.054	-0.022	14.116	0.167	0.167	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.048	-0.006	17.001	-0.668	-0.668	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.036	-0.027	18.221	0.322	0.322	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.053	-0.027	19.581	0.931	0.931	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.027	-0.010	22.478	0.477	0.477	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.038	-0.011	23.960	0.520	0.520	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.013	-0.020	22.273	-0.464	-0.464	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.016	0.027	14.480	-0.936	-0.936	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.082	0.052	17.214	-0.232	-0.232	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.057	-0.006	12.929	-0.245	-0.245	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.014	-0.009	14.844	-0.810	-0.810	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.035	-0.003	13.471	-0.046	-0.046	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.696	-0.835	11.035	-22.047	-22.047	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.011	0.002	13.872	-0.465	-0.465	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.006	0.016	16.012	0.512	0.512	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.013	-0.021	11.776	0.015	0.015	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.016	0.008	13.925	-0.459	-0.459	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.022	0.008	15.140	0.259	0.259	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.067	-0.032	14.825	0.535	0.535	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.004	0.005	10.386	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.023	0.029	14.222	0.281	0.281	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.008	0.000	17.345	0.576	0.576	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.838	-0.888	13.884	-20.305	-20.305	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.025	-0.014	12.752	0.244	0.244	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.005	0.019	16.494	0.674	0.674	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.100	-0.060	20.169	0.663	0.663	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.016	0.003	17.410	0.530	0.530	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.906	0.937	18.255	12.302	12.302	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.030	0.025	14.920	0.128	0.128	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.012	0.018	17.076	0.835	0.835	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.003	-0.019	17.743	0.834	0.834	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.031	0.009	16.963	-0.739	-0.739	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.028	0.022	18.027	0.584	0.584	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.001	-0.028	17.846	-0.904	-0.904	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.805	-0.912	19.433	-13.329	-13.329	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.066	0.006	16.727	-0.249	-0.249	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.012	0.008	20.658	0.189	0.189	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.902	-0.956	22.157	-12.663	-12.663	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.015	0.005	17.433	0.046	0.046	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.050	0.027	20.790	0.145	0.145	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.945	0.986	23.296	11.362	11.362	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.064	-0.034	20.768	0.493	0.493	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.033	0.016	19.093	0.218	0.218	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.026	-0.021	23.389	0.331	0.331	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.902	0.970	26.903	11.413	11.413	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.005	0.014	23.742	0.280	0.280	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.008	-0.019	24.287	0.344	0.344	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.011	0.015	27.429	0.303	0.303	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.023	-0.017	29.110	-0.245	-0.245	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.011	-0.009	28.750	0.132	0.132	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.053	0.043	31.139	0.275	0.275	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.023	-0.010	34.090	-0.088	-0.088	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.983	-0.994	33.336	-8.921	-8.921	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.033	0.018	27.664	-0.051	-0.051	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.013	-0.004	31.173	-0.122	-0.122	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.903	0.953	33.421	7.867	7.867	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.787	0.890	28.505	9.984	9.984	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.011	0.020	28.404	-0.300	-0.300	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.051	0.033	28.013	0.276	0.276	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.050	0.023	27.758	0.369	0.369	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.922	-0.994	29.876	-8.414	-8.414	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.025	0.024	29.955	0.072	0.072	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.008	0.007	27.700	0.045	0.045	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.870	0.934	29.466	8.880	8.880	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.003	0.007	32.620	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.062	0.030	27.761	-0.030	-0.030	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.020	0.021	27.819	0.112	0.112	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.065	-0.040	31.588	0.089	0.089	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.100	-0.053	33.548	0.214	0.214	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.029	-0.011	29.321	0.089	0.089	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.029	-0.011	33.612	0.212	0.212	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.014	-0.005	33.720	-0.350	-0.350	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.014	0.004	30.947	0.172	0.172	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.006	0.015	33.450	-0.039	-0.039	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.811	0.872	29.354	9.907	9.907	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.034	-0.008	29.710	0.237	0.237	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.020	-0.018	30.851	-0.331	-0.331	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.079	0.024	24.634	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.022	0.030	29.006	-0.179	-0.179	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.055	-0.043	31.484	0.181	0.181	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.017	0.007	26.045	0.066	0.066	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.028	-0.015	22.516	-0.262	-0.262	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.010	0.001	27.319	0.168	0.168	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.020	-0.015	28.588	-0.227	-0.227	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.016	0.000	25.578	-0.030	-0.030	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.034	0.015	25.900	0.670	0.670	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.030	0.003	27.804	-0.249	-0.249	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.019	0.019	27.896	-0.040	-0.040	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.052	0.028	23.936	-0.236	-0.236	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.038	-0.027	24.905	-0.291	-0.291	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.844	-0.925	27.112	-10.210	-10.210	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.007	0.004	21.538	-0.051	-0.051	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.016	-0.011	20.676	-0.271	-0.271	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.784	-0.860	23.677	-10.533	-10.533	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.877	0.941	25.711	10.275	10.275	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.022	0.009	19.320	-0.259	-0.259	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.057	-0.022	19.121	-0.390	-0.390	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.027	0.024	22.685	0.420	0.420	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.012	0.001	23.669	-0.480	-0.480	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.782	-0.915	24.741	-10.606	-10.606	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.034	0.017	21.371	0.024	0.024	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.846	-0.915	22.637	-10.831	-10.831	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.840	0.905	25.119	9.973	9.973	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.713	0.861	19.291	14.055	14.055	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.004	0.016	21.443	0.095	0.095	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.060	0.008	19.244	-0.637	-0.637	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.065	0.028	15.637	0.166	0.166	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.007	0.002	17.727	0.176	0.176	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.004	-0.012	20.087	0.102	0.102	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.018	-0.015	19.959	0.306	0.306	0.000	0.000	0.000	0.000
298	A	303	LEU	0	0.011	0.007	17.649	0.094	0.094	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.036	0.038	21.609	0.211	0.211	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.118	-0.055	24.599	0.317	0.317	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.031	0.002	26.443	-0.097	-0.097	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.101	-0.080	21.224	-0.091	-0.091	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.009	-0.011	20.383	-0.328	-0.328	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.013	0.006	24.684	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.093	-0.041	23.592	0.276	0.276	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.041	-0.042	20.387	-0.183	-0.183	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.114	-0.070	23.060	0.317	0.317	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.822	-0.913	23.408	-10.206	-10.206	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.078	-0.040	23.232	-0.283	-0.283	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.981	-0.978	23.928	-9.666	-9.666	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.887	-0.937	20.705	-12.476	-12.476	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.804	-0.871	18.541	-12.862	-12.862	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.003	0.010	15.991	0.172	0.172	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.033	-0.023	15.356	-0.500	-0.500	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.018	-0.025	11.596	0.051	0.051	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.890	-0.932	13.580	-12.097	-12.097	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.029	-0.022	13.207	-0.602	-0.602	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.022	0.006	7.028	-0.396	-0.396	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.839	-0.892	12.048	-12.536	-12.536	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.031	-0.001	9.868	-1.098	-1.098	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.033	-0.024	12.183	0.014	0.014	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.009	-0.012	8.407	0.417	0.417	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.736	-0.845	9.380	-18.888	-18.888	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.068	-0.027	13.566	0.160	0.160	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.927	0.972	16.466	12.652	12.652	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.913	-0.955	17.296	-12.704	-12.704	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.022	-0.009	16.861	0.450	0.450	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.007	-0.007	19.472	-0.392	-0.392	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.031	-0.022	18.053	-0.398	-0.398	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.851	-0.938	18.032	-12.173	-12.173	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.862	-0.914	19.548	-11.067	-11.067	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.025	-0.023	13.438	-0.540	-0.540	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.913	0.975	14.563	12.263	12.263	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.047	0.016	16.193	-0.127	-0.127	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.020	0.008	14.486	-0.106	-0.106	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.050	-0.040	10.930	-0.811	-0.811	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.015	-0.004	12.902	-0.216	-0.216	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.851	-0.933	15.057	-12.098	-12.098	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.935	-0.958	11.306	-15.158	-15.158	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.022	-0.011	9.914	-0.450	-0.450	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.035	-0.016	11.809	0.152	0.152	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.027	-0.013	14.872	0.050	0.050	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.034	-0.006	8.884	-0.072	-0.072	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.010	-0.005	12.513	0.549	0.549	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.088	-0.040	11.383	-0.452	-0.452	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.921	-0.952	10.679	-12.881	-12.881	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:3NW)