FMO DATABASE

FMODB ID: X1NZP

Calculation Name: 3DT1-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide

ligand 3-letter code: P40

PDB ID: 3DT1

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	P40=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5778037.95429
FMO2-HF: Nuclear repulsion	5637697.43813
FMO2-HF: Total energy	-140340.51616
FMO2-MP2: Total energy	-140750.939022

3D Structure

Snapshot

Ligand structure

P40

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.
-239.304	-199.159	73.965	-33.466	-80.648	0.037

Interactive mode: IFIE and PIEDA for fragment #347(A:361:P40)

Summations of interaction energy for fragment #347(A:361:P40)

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.
-239.304	-199.159	73.965	-33.466	-80.648	-0.037

Interaction energy analysis for fragmet #347(A:361:P40)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.963 / q_NPA : 1.001

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	0.849	0.905	15.782	12.437	12.437	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.033	0.041	18.743	0.162	0.162	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.079	0.028	13.413	-0.365	-0.365	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.016	0.004	15.001	0.692	0.692	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.951	0.970	16.323	12.139	12.139	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.045	0.013	14.804	0.062	0.062	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.956	-0.967	15.701	-15.746	-15.746	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.032	0.008	11.479	-0.447	-0.447	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.018	0.012	9.381	0.027	0.027	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.948	0.978	13.297	15.593	15.593	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.030	-0.012	11.937	1.026	1.026	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.016	0.003	14.699	-0.329	-0.329	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.000	-0.005	6.381	-0.409	-0.409	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.917	-0.964	13.156	-12.766	-12.766	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.000	0.007	10.142	-0.410	-0.410	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.038	-0.020	11.496	0.801	0.801	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.855	-0.946	14.027	-13.102	-13.102	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.795	0.912	12.646	16.910	16.910	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.060	-0.063	9.529	-0.623	-0.623	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.011	-0.011	12.565	0.450	0.450	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.035	-0.030	12.554	-0.854	-0.854	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.018	0.018	9.845	-1.854	-1.854	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.018	0.004	7.423	2.016	2.016	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.040	-0.022	7.434	-3.107	-3.107	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.026	-0.003	2.893	-4.110	-2.376	0.215	-0.341	-1.608	-0.001
26	A	31	GLY	0	0.009	0.002	3.051	-9.051	-7.604	0.131	-0.717	-0.861	-0.007
27	A	32	SER	0	-0.036	-0.020	5.668	3.785	3.785	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.074	0.042	6.716	-1.329	-1.329	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.013	-0.014	9.293	0.663	0.663	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.011	-0.004	4.550	0.514	0.884	-0.001	-0.018	-0.352	0.000
31	A	36	GLY	0	0.055	0.018	7.991	0.484	0.484	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.073	-0.023	7.112	-1.043	-1.043	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.019	0.010	2.551	-2.229	0.329	1.529	-1.037	-3.051	0.011
34	A	39	CYS	0	-0.033	-0.015	5.000	-1.104	-1.104	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.021	0.033	4.492	-0.192	-0.036	-0.001	-0.012	-0.143	0.000
36	A	41	ALA	0	0.006	-0.003	6.345	2.147	2.147	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.048	-0.015	9.461	-0.993	-0.993	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.670	-0.798	10.626	-16.920	-16.920	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.034	-0.020	12.507	0.899	0.899	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.879	0.951	14.765	13.757	13.757	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.007	-0.037	12.675	0.369	0.369	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.022	-0.005	15.329	0.103	0.103	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.049	0.033	9.894	-0.716	-0.716	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.911	0.960	7.281	28.621	28.621	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.018	0.003	6.286	-0.793	-0.793	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.021	-0.013	2.331	-3.129	-1.422	1.890	-0.920	-2.677	0.006
47	A	52	VAL	0	0.010	0.007	2.946	-1.417	0.107	0.567	-0.715	-1.377	-0.008
48	A	53	LYS	1	0.882	0.953	2.043	20.000	21.628	10.424	-3.379	-8.673	0.033
49	A	54	LYS	1	0.816	0.942	3.336	17.848	17.740	0.044	0.336	-0.272	0.000
50	A	55	LEU	0	0.007	-0.002	5.747	0.033	0.033	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.029	-0.029	8.402	0.578	0.578	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.863	0.938	12.000	13.932	13.932	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.066	0.040	10.921	0.231	0.231	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.067	0.019	12.671	0.216	0.216	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.042	0.027	15.195	0.988	0.988	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.001	-0.023	16.755	0.336	0.336	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.112	0.057	16.644	-0.485	-0.485	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.015	0.012	13.587	-0.390	-0.390	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.082	-0.041	12.407	-0.902	-0.902	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.039	0.017	11.884	-0.623	-0.623	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.855	0.942	11.725	11.013	11.013	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.927	0.968	5.268	18.964	18.964	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.033	-0.030	7.328	-1.568	-1.568	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.009	0.028	8.235	-0.772	-0.772	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.812	0.874	5.422	14.046	14.046	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.841	-0.932	2.336	-38.659	-34.457	3.003	-2.497	-4.708	-0.028
67	A	72	LEU	0	-0.003	0.012	3.571	-2.470	-1.870	0.015	-0.260	-0.356	-0.002
68	A	73	ARG	1	0.894	0.941	6.174	13.342	13.342	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.027	-0.007	2.555	-0.803	0.114	0.653	-0.275	-1.295	-0.002
70	A	75	LEU	0	-0.014	-0.016	2.001	-2.586	-1.228	5.441	-1.395	-5.404	-0.003
71	A	76	LYS	1	0.825	0.909	4.313	15.017	15.107	0.001	-0.031	-0.060	0.000
72	A	77	HIS	0	-0.068	-0.030	7.175	0.617	0.617	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.043	0.005	5.360	0.856	0.856	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.938	0.962	8.006	13.766	13.766	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.056	0.036	9.939	0.156	0.156	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.817	-0.903	10.288	-16.342	-16.342	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.029	0.022	10.419	-0.453	-0.453	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.024	0.001	5.531	-0.482	-0.482	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.082	-0.018	2.441	-4.579	-1.134	1.287	-1.132	-3.599	0.007
80	A	85	GLY	0	0.078	0.036	4.577	0.704	0.951	-0.001	-0.016	-0.230	0.000
81	A	86	LEU	0	-0.071	-0.040	4.837	-2.145	-2.145	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.010	0.000	6.633	1.301	1.301	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.817	-0.886	7.145	-16.131	-16.131	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.021	0.004	6.662	-2.078	-2.078	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.006	0.011	8.191	1.319	1.319	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.003	-0.022	10.208	-0.530	-0.530	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.002	-0.002	12.942	0.353	0.353	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.053	0.003	15.779	0.545	0.545	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.938	0.953	18.111	10.215	10.215	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.023	0.002	20.674	0.317	0.317	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.023	0.013	19.427	-0.355	-0.355	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.899	-0.960	20.862	-9.708	-9.708	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.894	-0.939	20.799	-10.681	-10.681	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.100	-0.054	12.882	-0.468	-0.468	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.021	-0.021	16.221	0.260	0.260	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.890	-0.948	12.111	-15.670	-15.670	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.022	-0.004	7.324	0.416	0.416	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.010	0.003	6.739	-0.881	-0.881	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.001	-0.003	2.239	-0.827	0.445	1.209	-0.584	-1.898	-0.002
100	A	105	VAL	0	-0.004	-0.008	2.485	-6.768	-4.868	1.153	-1.252	-1.801	-0.018
101	A	106	THR	0	0.007	-0.006	2.068	0.194	-2.370	10.602	-2.002	-6.036	-0.007
102	A	107	HIS	0	0.110	0.048	4.384	-0.972	-0.437	0.000	-0.035	-0.500	0.000
103	A	108	LEU	0	-0.062	-0.036	2.481	-12.484	-8.033	2.713	-2.408	-4.755	0.000
104	A	109	MET	0	0.026	0.021	2.223	-3.163	-1.835	4.773	-1.945	-4.156	0.020
105	A	110	GLY	0	0.015	0.005	3.039	-12.637	-9.592	1.024	-1.551	-2.518	-0.013
106	A	111	ALA	0	-0.086	-0.055	2.326	-22.718	-20.245	4.109	-2.942	-3.641	-0.029
107	A	112	ASP	-1	-0.793	-0.885	3.314	-40.256	-39.584	0.019	0.405	-1.096	-0.002
108	A	113	LEU	0	0.058	0.010	4.829	1.484	1.569	-0.001	-0.004	-0.080	0.000
109	A	114	ASN	0	-0.074	-0.034	5.665	5.191	5.191	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.043	-0.058	2.971	-8.419	-6.443	0.273	-0.956	-1.294	-0.010
111	A	116	ILE	0	0.071	0.051	6.416	2.460	2.460	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.036	0.025	8.730	2.023	2.023	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.849	0.931	6.681	30.462	30.462	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.054	-0.015	9.052	0.732	0.732	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.016	0.013	11.844	0.821	0.821	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.943	0.979	14.833	12.997	12.997	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.007	0.004	13.450	-0.082	-0.082	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.001	-0.007	17.556	0.709	0.709	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.803	-0.914	20.369	-12.276	-12.276	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.827	-0.911	21.740	-13.440	-13.440	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.081	0.046	16.684	-0.443	-0.443	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.011	-0.006	17.661	-0.630	-0.630	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.024	-0.006	18.804	-0.211	-0.211	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.096	0.048	15.216	0.099	0.099	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.024	-0.016	12.386	-0.642	-0.642	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.036	-0.030	15.385	-0.329	-0.329	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.005	-0.002	17.326	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.010	-0.004	13.554	0.086	0.086	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.041	-0.005	12.117	-0.044	-0.044	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.012	-0.009	12.901	0.399	0.399	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.873	0.959	15.208	14.893	14.893	0.000	0.000	0.000	0.000
132	A	137	GLY	0	-0.007	-0.014	11.046	0.221	0.221	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.036	-0.028	9.856	0.344	0.344	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.876	0.952	11.743	11.753	11.753	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.035	0.021	9.577	0.160	0.160	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.012	-0.011	6.204	0.175	0.175	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.105	-0.073	9.821	0.509	0.509	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.055	0.006	12.620	0.458	0.458	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.004	0.011	11.009	0.349	0.349	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.927	-0.963	12.151	-10.940	-10.940	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.059	-0.024	6.765	-0.218	-0.218	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.049	-0.036	10.012	0.044	0.044	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.013	-0.033	5.944	-0.084	-0.084	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.840	0.908	7.970	13.016	13.016	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.901	-0.962	8.897	-16.656	-16.656	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.041	0.057	9.075	-0.745	-0.745	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.835	0.916	10.507	19.207	19.207	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.065	0.021	9.999	-0.963	-0.963	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.046	-0.016	6.834	-1.447	-1.447	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.004	0.003	6.648	-1.702	-1.702	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.003	0.009	7.121	1.427	1.427	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.002	0.004	4.195	-3.913	-3.498	0.004	-0.068	-0.351	0.000
153	A	158	VAL	0	0.036	0.005	5.657	4.244	4.244	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.036	-0.038	5.948	-6.135	-6.135	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.921	-0.975	7.960	-24.275	-24.275	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.864	-0.915	10.530	-20.387	-20.387	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.098	-0.043	11.841	1.221	1.221	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.866	-0.904	10.802	-19.117	-19.117	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.059	-0.036	9.083	-2.842	-2.842	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.807	0.886	5.458	24.604	24.604	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.030	-0.014	5.792	-1.520	-1.520	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.018	-0.019	2.526	-4.266	0.206	1.143	-1.349	-4.265	0.010
163	A	168	ASP	-1	-0.944	-0.992	1.779	-29.717	-32.938	15.172	-5.892	-6.060	0.025
164	A	169	PHE	0	0.057	0.026	1.764	-2.853	-3.126	4.927	0.412	-5.065	-0.015
165	A	170	GLY	0	0.031	0.009	3.291	-2.720	-1.736	0.060	-0.403	-0.641	-0.004
166	A	171	LEU	0	-0.040	-0.023	2.179	-0.780	-0.060	1.588	-0.483	-1.825	0.002
167	A	172	ALA	0	-0.045	-0.028	5.701	0.634	0.634	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.912	0.956	8.646	15.555	15.555	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.008	0.001	10.309	-0.176	-0.176	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.082	-0.028	12.843	0.731	0.731	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.842	-0.948	16.482	-11.922	-11.922	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.958	-0.969	19.089	-12.186	-12.186	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.847	-0.899	14.103	-16.421	-16.421	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.083	-0.050	13.882	-0.369	-0.369	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.020	-0.009	18.437	0.668	0.668	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.048	0.022	21.209	-0.292	-0.292	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.017	-0.019	18.669	-0.363	-0.363	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.028	-0.001	16.284	-0.649	-0.649	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.067	0.007	12.771	0.283	0.283	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.063	-0.030	13.234	-0.085	-0.085	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.853	0.914	15.122	13.005	13.005	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.031	0.002	15.220	0.298	0.298	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.017	-0.022	13.876	0.046	0.046	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.938	0.998	12.877	14.065	14.065	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.038	0.013	16.825	0.307	0.307	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.025	0.010	19.049	0.015	0.015	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.785	-0.913	19.604	-10.721	-10.721	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.014	0.000	14.621	0.205	0.205	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.094	-0.017	18.640	-0.338	-0.338	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.036	-0.019	20.145	0.082	0.082	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.046	-0.025	21.580	0.276	0.276	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.015	-0.002	22.516	0.317	0.317	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.040	-0.011	23.485	0.099	0.099	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.028	0.021	20.639	-0.355	-0.355	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.030	0.007	14.338	-0.070	-0.070	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.028	0.009	17.327	-0.085	-0.085	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.089	0.014	14.240	-0.232	-0.232	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.018	0.012	14.936	-0.497	-0.497	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.037	-0.010	13.481	-0.082	-0.082	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.674	-0.836	10.724	-14.663	-14.663	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.028	-0.005	13.696	-0.442	-0.442	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.010	0.009	16.784	0.211	0.211	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.018	-0.039	13.998	0.036	0.036	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.006	-0.002	14.390	-0.552	-0.552	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.017	0.010	16.455	-0.126	-0.126	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.069	-0.037	18.481	0.149	0.149	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.009	0.015	14.079	-0.300	-0.300	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.038	0.031	17.060	-0.334	-0.334	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.004	0.001	19.437	0.255	0.255	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.815	-0.884	14.650	-17.042	-17.042	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.038	-0.023	13.697	-0.068	-0.068	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.035	0.005	17.349	0.233	0.233	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.074	-0.050	20.937	0.247	0.247	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.030	-0.018	17.727	0.311	0.311	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.890	0.927	18.023	12.181	12.181	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.003	0.019	16.194	-0.032	-0.032	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.002	0.008	18.493	0.617	0.617	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.016	-0.027	21.038	0.576	0.576	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.004	0.002	19.488	-0.253	-0.253	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.030	0.009	20.728	0.354	0.354	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.029	-0.049	21.825	-0.521	-0.521	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.888	-0.929	23.930	-10.352	-10.352	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.083	0.023	20.171	0.124	0.124	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.006	0.009	24.704	0.118	0.118	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.845	-0.909	26.040	-10.517	-10.517	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.013	0.002	21.518	-0.109	-0.109	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.017	-0.005	25.586	0.032	0.032	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.912	0.957	26.992	8.875	8.875	0.000	0.000	0.000	0.000
229	A	234	LEU	0	0.007	0.013	24.260	0.212	0.212	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.006	0.010	22.853	0.094	0.094	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.027	-0.026	27.324	0.220	0.220	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.939	0.975	30.317	9.203	9.203	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.015	-0.009	27.120	0.218	0.218	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.004	-0.010	26.710	0.172	0.172	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.011	0.020	30.146	0.212	0.212	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.053	-0.022	31.292	-0.126	-0.126	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.018	0.000	30.027	0.077	0.077	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.040	0.029	32.217	0.184	0.184	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.011	-0.018	33.817	-0.084	-0.084	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.897	-0.958	32.200	-7.508	-7.508	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.049	0.025	26.827	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.011	-0.018	30.128	-0.098	-0.098	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.921	0.957	32.228	6.868	6.868	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.789	0.913	28.032	8.237	8.237	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.023	0.009	27.241	-0.233	-0.233	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.003	-0.012	25.919	0.187	0.187	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.003	0.024	26.471	0.265	0.265	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.857	-0.947	28.449	-7.128	-7.128	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.008	-0.001	30.440	0.114	0.114	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.027	0.017	27.883	0.027	0.027	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.971	0.996	29.912	7.340	7.340	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.040	-0.037	32.020	0.152	0.152	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.029	0.027	30.500	0.125	0.125	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.026	0.020	29.464	0.029	0.029	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.036	-0.020	32.950	0.033	0.033	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.091	-0.049	36.092	0.077	0.077	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.062	-0.019	31.955	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	0.002	0.007	36.601	0.163	0.163	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.011	-0.015	36.866	-0.038	-0.038	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.031	-0.011	34.156	0.049	0.049	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.005	0.000	35.910	-0.134	-0.134	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.877	0.962	31.339	8.780	8.780	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.048	-0.008	30.515	0.237	0.237	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.017	-0.001	34.200	-0.217	-0.217	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.054	0.013	27.152	-0.064	-0.064	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.041	0.030	30.369	-0.284	-0.284	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.085	-0.046	32.292	0.131	0.131	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.024	-0.001	26.734	0.007	0.007	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.038	-0.016	23.836	-0.332	-0.332	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.001	-0.001	27.063	0.106	0.106	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.029	-0.016	27.275	-0.306	-0.306	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.024	0.021	26.362	-0.349	-0.349	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.015	0.008	26.768	0.781	0.781	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.032	-0.006	28.601	-0.108	-0.108	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.016	0.007	29.604	0.080	0.080	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.036	0.026	25.439	-0.084	-0.084	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.033	-0.019	27.278	-0.076	-0.076	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.773	-0.864	29.047	-9.212	-9.212	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.004	0.002	22.168	0.048	0.048	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.035	-0.011	23.255	-0.073	-0.073	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.863	-0.944	25.487	-9.146	-9.146	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.821	0.912	25.801	9.540	9.540	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.031	0.006	20.741	-0.162	-0.162	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.058	-0.027	22.054	-0.121	-0.121	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.003	0.018	24.188	0.347	0.347	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.038	0.000	24.430	-0.204	-0.204	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.839	-0.924	24.752	-8.803	-8.803	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.019	0.019	21.018	-0.091	-0.091	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.898	-0.965	22.761	-8.813	-8.813	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.845	0.917	25.132	8.236	8.236	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.763	0.891	19.383	10.775	10.775	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.015	0.016	21.277	0.074	0.074	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.044	0.001	19.315	-0.364	-0.364	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.055	0.012	15.745	0.050	0.050	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.034	0.005	17.859	-0.057	-0.057	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.021	-0.006	20.243	0.035	0.035	0.000	0.000	0.000	0.000
297	A	302	ALA	0	0.003	-0.014	20.148	0.185	0.185	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.005	0.015	18.153	-0.065	-0.065	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.027	0.020	21.965	0.079	0.079	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.136	-0.068	24.803	0.143	0.143	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.034	-0.001	26.638	-0.220	-0.220	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.060	-0.031	22.599	-0.144	-0.144	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.007	-0.007	21.388	-0.361	-0.361	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.002	0.004	25.223	-0.077	-0.077	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.104	-0.042	24.822	0.128	0.128	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.012	-0.031	21.295	-0.351	-0.351	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.125	-0.061	23.137	0.254	0.254	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.846	-0.914	23.371	-10.360	-10.360	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.050	-0.023	23.144	-0.228	-0.228	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-1.001	-0.989	23.543	-9.460	-9.460	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.857	-0.944	20.729	-12.778	-12.778	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.827	-0.893	18.513	-12.325	-12.325	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.015	-0.023	15.969	0.372	0.372	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.026	-0.016	15.794	-0.232	-0.232	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.030	-0.025	12.552	-0.087	-0.087	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.902	-0.933	14.549	-10.777	-10.777	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.010	-0.012	14.321	-0.417	-0.417	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.003	0.004	7.847	-0.333	-0.333	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.873	-0.928	12.442	-10.314	-10.314	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.011	-0.015	11.278	-0.593	-0.593	0.000	0.000	0.000	0.000
321	A	326	SER	0	0.000	0.005	12.893	0.146	0.146	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.004	-0.004	8.951	0.288	0.288	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.725	-0.852	9.901	-13.247	-13.247	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.086	-0.034	13.625	0.192	0.192	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.954	0.981	16.563	10.122	10.122	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.904	-0.952	17.518	-9.943	-9.943	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.041	-0.026	17.256	0.293	0.293	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.012	-0.028	19.710	-0.211	-0.211	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.028	-0.006	18.189	-0.308	-0.308	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.872	-0.948	18.632	-10.448	-10.448	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.833	-0.884	19.879	-9.346	-9.346	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.014	-0.013	13.919	-0.396	-0.396	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.900	0.971	15.029	10.979	10.979	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.016	0.014	16.254	-0.408	-0.408	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.023	0.014	14.838	-0.136	-0.136	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.023	-0.028	11.274	-0.656	-0.656	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.003	-0.022	13.392	-0.501	-0.501	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.853	-0.927	15.837	-10.862	-10.862	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.913	-0.944	11.402	-13.364	-13.364	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.052	-0.025	10.910	-0.631	-0.631	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.028	-0.011	13.007	-0.095	-0.095	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.062	-0.046	15.680	0.255	0.255	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.033	-0.010	10.856	-0.042	-0.042	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.023	-0.015	14.026	0.259	0.259	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.097	-0.057	13.110	-0.330	-0.330	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.903	-0.930	11.838	-13.838	-13.838	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:P40)