FMO DATABASE

FMODB ID: PJ59X

Calculation Name: 3DS6-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide

ligand 3-letter code: A17

PDB ID: 3DS6

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	-5752165.88394
FMO2-HF: Nuclear repulsion	5611975.850904
FMO2-HF: Total energy	-140190.033036
FMO2-MP2: Total energy	-140599.670924

3D Structure

Snapshot

Ligand structure

A17

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.
-130.625	-91.828	93.953	-37.063	-95.684	-0.026

Interactive mode: IFIE and PIEDA for fragment #347(A:361:A17)

Summations of interaction energy for fragment #347(A:361:A17)

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.
-130.625	-91.828	93.953	-37.063	-95.684	0.026

Interaction energy analysis for fragmet #347(A:361:A17)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.028

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	0.836	0.899	16.649	0.385	0.385	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.085	0.054	19.693	-0.082	-0.082	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.055	0.031	14.065	0.057	0.057	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.033	-0.017	14.936	0.045	0.045	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.957	0.963	16.826	0.142	0.142	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.009	0.006	15.220	0.121	0.121	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.913	-0.951	16.276	-0.118	-0.118	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.034	0.019	11.323	0.122	0.122	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.039	-0.052	9.246	-0.037	-0.037	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.922	0.962	13.408	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.014	0.007	13.631	-0.147	-0.147	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.041	0.025	15.621	0.106	0.106	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.019	-0.010	7.141	-0.156	-0.156	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.894	-0.970	13.458	-0.343	-0.343	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.004	0.002	10.202	-0.196	-0.196	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.051	-0.020	11.883	0.141	0.141	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.873	-0.969	14.349	0.217	0.217	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.800	0.900	12.912	0.247	0.247	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.048	-0.035	10.230	0.229	0.229	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.024	0.016	12.956	-0.159	-0.159	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.030	-0.028	13.008	0.176	0.176	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.002	0.011	10.201	0.280	0.280	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.005	-0.002	8.642	-0.276	-0.276	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.002	0.003	7.064	0.638	0.638	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.003	0.019	2.119	-2.001	-1.188	4.133	-1.500	-3.446	0.017
26	A	31	GLY	0	-0.020	-0.001	3.914	-0.934	-0.615	0.000	-0.055	-0.264	0.000
27	A	32	SER	0	-0.008	0.001	2.970	-1.530	-0.570	0.146	-0.394	-0.711	0.004
28	A	33	GLY	0	0.001	-0.004	5.031	-0.365	-0.286	-0.001	-0.005	-0.073	0.000
29	A	34	ALA	0	-0.006	-0.013	6.120	-0.192	-0.192	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.029	0.017	1.899	-7.153	-2.905	10.192	-3.766	-10.673	-0.029
31	A	36	GLY	0	0.004	0.009	3.944	-0.417	-0.106	0.000	-0.075	-0.237	0.000
32	A	37	SER	0	-0.039	-0.005	6.507	0.649	0.649	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.026	-0.014	2.907	-2.580	-0.555	0.322	-0.594	-1.752	0.004
34	A	39	CYS	0	-0.068	-0.015	5.294	0.422	0.602	-0.001	-0.008	-0.171	0.000
35	A	40	ALA	0	0.032	0.026	4.739	-0.001	0.197	-0.001	-0.012	-0.185	0.000
36	A	41	ALA	0	-0.010	-0.019	6.063	-1.164	-1.164	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.013	0.005	9.459	0.673	0.673	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.668	-0.788	11.066	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.056	-0.032	12.944	0.043	0.043	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.898	0.961	15.148	0.034	0.034	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.006	-0.044	12.644	0.065	0.065	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.004	0.005	14.746	0.033	0.033	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.008	0.017	9.484	0.265	0.265	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.959	0.983	7.646	-5.368	-5.368	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.011	-0.023	6.199	0.482	0.482	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.012	-0.004	3.122	0.357	2.354	0.467	-0.681	-1.783	0.005
47	A	52	VAL	0	-0.003	0.002	3.273	-4.784	-3.664	0.093	-0.440	-0.772	-0.003
48	A	53	LYS	1	0.893	0.951	2.316	2.724	4.999	4.565	-1.928	-4.912	0.018
49	A	54	LYS	1	0.838	0.945	3.830	-0.128	0.049	0.003	0.016	-0.197	0.000
50	A	55	LEU	0	0.017	-0.006	6.175	0.311	0.311	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.001	-0.016	8.291	0.511	0.511	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.926	0.972	11.540	0.821	0.821	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.012	0.015	10.814	0.034	0.034	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.055	0.009	12.569	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.036	-0.004	15.055	0.248	0.248	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.060	0.017	16.725	0.071	0.071	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.047	0.034	15.897	-0.157	-0.157	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.025	0.016	13.021	-0.158	-0.158	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.001	-0.003	11.750	-0.306	-0.306	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.025	0.022	11.346	-0.353	-0.353	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.919	0.974	11.246	1.248	1.248	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.894	0.955	7.386	2.029	2.029	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.001	-0.008	6.934	-0.795	-0.795	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.012	0.003	7.271	-0.710	-0.710	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.782	0.866	5.543	2.570	2.570	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.800	-0.898	1.979	-25.337	-23.800	9.384	-4.246	-6.676	-0.042
67	A	72	LEU	0	-0.006	0.000	3.318	-1.972	-1.163	0.047	-0.362	-0.495	-0.003
68	A	73	ARG	1	0.878	0.950	5.913	2.582	2.582	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.038	-0.018	2.763	-0.499	0.400	0.240	-0.204	-0.936	-0.001
70	A	75	LEU	0	-0.019	-0.012	2.121	-1.766	0.120	4.192	-1.214	-4.863	0.001
71	A	76	LYS	1	0.798	0.885	4.695	3.086	3.153	-0.001	-0.009	-0.057	0.000
72	A	77	HIS	0	-0.052	-0.028	7.665	0.407	0.407	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.029	0.000	5.953	0.390	0.390	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.923	0.970	8.009	1.125	1.125	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.069	0.039	9.901	0.226	0.226	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.844	-0.929	10.491	0.952	0.952	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.049	-0.020	10.196	0.205	0.205	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.022	-0.011	5.525	0.274	0.274	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.072	-0.009	2.009	-4.752	-1.670	3.937	-1.820	-5.199	0.009
80	A	85	GLY	0	0.085	0.030	4.944	-0.666	-0.433	-0.001	-0.010	-0.222	0.000
81	A	86	LEU	0	-0.059	-0.045	4.679	-0.959	-0.796	-0.001	-0.007	-0.155	0.000
82	A	87	LEU	0	-0.003	0.004	7.290	0.637	0.637	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.871	-0.943	7.957	-0.766	-0.766	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.008	0.001	7.181	-0.912	-0.912	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.038	-0.005	8.491	0.473	0.473	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.034	-0.006	10.714	-0.154	-0.154	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.013	-0.007	13.403	0.090	0.090	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.038	0.002	16.202	0.098	0.098	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.923	0.964	18.579	0.392	0.392	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.012	0.003	21.203	0.013	0.013	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.032	0.021	19.175	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.964	-0.987	20.771	-0.616	-0.616	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.955	-0.966	20.564	-0.599	-0.599	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.015	-0.023	13.058	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.022	-0.021	16.400	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.925	-0.951	12.137	-1.213	-1.213	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.012	-0.002	7.553	0.084	0.084	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.021	0.013	7.024	0.012	0.012	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.018	0.014	2.865	-1.359	-0.027	0.305	-0.256	-1.381	-0.001
100	A	105	VAL	0	0.013	0.006	3.924	-0.066	0.386	0.004	-0.111	-0.345	-0.001
101	A	106	THR	0	0.043	0.023	2.377	-8.514	-3.826	1.336	-2.007	-4.017	-0.018
102	A	107	HIS	0	0.070	0.031	4.536	0.865	1.310	-0.001	-0.055	-0.390	0.000
103	A	108	LEU	0	-0.055	-0.022	2.373	-11.560	-8.068	6.358	-3.407	-6.442	0.003
104	A	109	MET	0	-0.002	0.002	2.172	-9.240	-10.800	7.337	-0.189	-5.588	0.025
105	A	110	GLY	0	-0.036	-0.024	2.285	-13.186	-11.556	3.811	-1.631	-3.810	0.030
106	A	111	ALA	0	-0.002	0.009	3.332	-6.750	-4.353	1.614	-0.517	-3.494	-0.001
107	A	112	ASP	-1	-0.794	-0.913	2.041	-10.056	-5.773	2.425	-2.542	-4.165	-0.028
108	A	113	LEU	0	0.029	0.029	3.953	0.228	0.473	0.009	-0.043	-0.211	0.000
109	A	114	ASN	0	0.012	-0.014	6.749	0.168	0.168	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.146	-0.086	5.425	0.094	0.094	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.105	0.046	7.537	0.400	0.400	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.025	0.028	10.354	0.021	0.021	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.848	0.947	8.655	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.069	-0.028	12.178	0.009	0.009	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.046	0.003	14.082	-0.125	-0.125	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.949	0.982	15.942	-0.591	-0.591	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.016	0.002	14.029	-0.062	-0.062	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.005	0.019	18.236	-0.062	-0.062	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.769	-0.900	19.940	0.549	0.549	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.876	-0.944	20.894	0.784	0.784	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.070	0.030	16.074	0.036	0.036	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.026	-0.003	16.153	0.081	0.081	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.008	0.001	17.080	0.035	0.035	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.083	0.050	15.196	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.024	-0.011	11.025	0.072	0.072	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.036	-0.037	13.710	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.006	-0.001	16.021	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.008	-0.009	12.742	0.120	0.120	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.022	-0.004	11.439	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.003	-0.008	13.069	-0.126	-0.126	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.904	0.971	15.163	-0.891	-0.891	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.028	0.011	11.289	-0.115	-0.115	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.053	-0.032	10.181	-0.199	-0.199	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.898	0.951	11.799	-0.290	-0.290	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.043	0.051	9.874	-0.183	-0.183	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.006	0.039	6.162	-0.163	-0.163	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.081	-0.065	9.657	-0.162	-0.162	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.057	-0.059	12.484	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.024	0.009	10.608	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.964	-0.989	12.314	-0.813	-0.813	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.050	-0.022	6.343	-0.211	-0.211	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.005	-0.008	9.568	0.213	0.213	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.046	-0.045	5.923	-1.351	-1.351	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.875	0.929	7.764	1.035	1.035	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.950	-0.970	8.987	-0.383	-0.383	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.047	0.033	9.072	0.206	0.206	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.912	0.940	9.202	0.222	0.222	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.049	0.013	8.545	0.200	0.200	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.020	0.011	5.201	0.140	0.140	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.037	-0.012	4.245	-1.242	-0.928	0.000	-0.026	-0.287	0.000
151	A	156	LEU	0	-0.025	0.004	5.520	1.380	1.380	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.028	0.022	2.598	-3.190	-1.523	0.551	-0.581	-1.638	0.002
153	A	158	VAL	0	-0.013	-0.017	3.329	0.295	0.387	0.021	0.262	-0.374	0.000
154	A	159	ASN	0	-0.041	-0.034	5.849	1.164	1.164	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.995	-1.017	7.737	2.760	2.760	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.907	-0.933	10.945	2.076	2.076	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.094	-0.054	10.936	-0.309	-0.309	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.811	-0.854	9.832	2.736	2.736	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.015	-0.037	7.884	0.841	0.841	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.855	0.923	5.168	-2.938	-2.938	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.015	0.005	5.964	0.153	0.153	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.031	-0.018	2.488	-5.784	-0.838	3.420	-1.816	-6.550	0.019
163	A	168	ASP	-1	-0.920	-0.980	1.677	-6.102	-17.095	25.427	-8.194	-6.240	0.029
164	A	169	PHE	0	0.016	0.016	2.094	-4.368	-5.127	2.245	2.417	-3.903	-0.006
165	A	170	GLY	0	0.022	-0.001	2.950	-4.690	-3.240	0.233	-0.648	-1.035	-0.008
166	A	171	LEU	0	-0.019	-0.004	2.447	-1.603	-0.323	1.144	-0.405	-2.018	0.001
167	A	172	ALA	0	-0.059	-0.033	5.354	0.687	0.705	-0.001	0.000	-0.017	0.000
168	A	173	ARG	1	0.953	0.969	9.040	1.113	1.113	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.059	-0.021	10.528	-0.093	-0.093	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.084	-0.073	13.064	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.850	-0.911	15.645	-0.674	-0.674	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.880	-0.922	16.028	-1.050	-1.050	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.810	-0.890	18.333	-0.521	-0.521	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.023	0.008	18.882	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.061	-0.073	14.780	0.022	0.022	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.002	0.013	14.833	-0.061	-0.061	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.044	-0.046	15.678	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.082	-0.020	15.854	0.048	0.048	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.010	0.006	14.497	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.018	-0.015	13.129	0.065	0.065	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.879	0.913	15.513	0.269	0.269	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.058	-0.028	15.210	0.016	0.016	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.013	-0.072	13.397	0.012	0.012	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.944	0.994	13.754	0.502	0.502	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.056	0.027	16.539	0.026	0.026	0.000	0.000	0.000	0.000
186	A	191	PRO	0	-0.010	-0.003	18.556	-0.054	-0.054	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.766	-0.887	19.612	-0.224	-0.224	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.008	-0.003	14.636	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.071	-0.016	18.820	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.044	-0.032	20.361	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.047	-0.029	19.568	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.015	-0.008	22.327	0.027	0.027	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.051	-0.004	23.071	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.044	0.024	20.117	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.026	-0.006	14.696	0.000	0.000	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.068	0.097	17.212	-0.045	-0.045	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.110	0.019	14.126	0.077	0.077	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.044	-0.064	14.756	0.047	0.047	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.024	-0.002	13.519	0.055	0.055	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.698	-0.863	11.123	-0.180	-0.180	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.016	0.004	13.800	0.099	0.099	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.010	0.013	17.006	0.046	0.046	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.004	-0.018	14.184	0.009	0.009	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.028	0.018	14.529	0.046	0.046	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.032	0.020	16.651	0.044	0.044	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.066	-0.032	16.741	0.003	0.003	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.004	0.010	11.610	0.001	0.001	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.015	0.025	15.099	0.026	0.026	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.002	-0.012	17.632	0.010	0.010	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.852	-0.858	14.303	0.151	0.151	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.054	-0.043	12.806	0.020	0.020	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.018	0.007	16.664	0.021	0.021	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.098	-0.054	20.173	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.000	0.012	17.868	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.908	0.948	18.180	-0.244	-0.244	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.019	0.015	15.980	0.003	0.003	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.011	0.010	18.260	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.012	-0.016	19.767	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.018	0.012	19.402	-0.035	-0.035	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.040	0.003	20.532	0.003	0.003	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.022	-0.003	21.701	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.837	-0.946	22.798	-0.225	-0.225	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.050	0.028	20.290	0.028	0.028	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.008	-0.012	24.907	0.014	0.014	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.897	-0.943	25.922	-0.067	-0.067	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.050	0.036	20.396	0.009	0.009	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.022	0.006	24.671	0.022	0.022	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.896	0.958	26.946	0.105	0.105	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.048	-0.016	23.866	0.021	0.021	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.014	0.015	23.085	0.019	0.019	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.021	-0.006	26.502	0.015	0.015	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.922	0.978	28.351	0.008	0.008	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.003	0.009	25.580	0.012	0.012	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.006	-0.007	26.442	0.010	0.010	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.017	0.025	29.858	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.016	-0.008	31.163	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.016	-0.010	30.463	0.008	0.008	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.061	0.031	32.431	0.001	0.001	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.025	-0.014	34.293	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.930	-0.971	32.986	-0.093	-0.093	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.013	0.014	26.838	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.017	0.003	30.292	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.914	0.954	32.121	0.142	0.142	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.811	0.892	28.018	0.143	0.143	0.000	0.000	0.000	0.000
245	A	250	ILE	0	0.014	0.034	27.520	-0.025	-0.025	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.011	-0.016	27.769	0.004	0.004	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.013	-0.006	26.901	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.903	-0.974	29.120	-0.277	-0.277	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.006	0.020	29.727	0.018	0.018	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.068	0.032	27.405	0.019	0.019	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.870	0.944	29.389	0.224	0.224	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.023	-0.022	31.808	0.024	0.024	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.000	0.011	29.206	0.011	0.011	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.017	0.003	29.112	0.015	0.015	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.047	-0.032	32.010	0.006	0.006	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.079	-0.023	34.955	0.013	0.013	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.013	-0.004	31.504	0.010	0.010	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.002	-0.003	36.061	0.003	0.003	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.000	-0.001	36.816	0.009	0.009	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.032	-0.020	34.745	0.007	0.007	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.003	0.017	35.898	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.906	0.968	31.224	-0.068	-0.068	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.063	-0.029	31.280	0.008	0.008	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.014	-0.017	32.726	0.000	0.000	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.067	0.028	26.088	0.005	0.005	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.041	0.026	29.563	0.016	0.016	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.080	-0.038	31.549	0.009	0.009	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.014	0.004	26.991	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.030	-0.020	23.153	0.008	0.008	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.047	-0.021	27.465	0.013	0.013	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.013	0.005	28.643	0.014	0.014	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.062	0.013	25.705	0.022	0.022	0.000	0.000	0.000	0.000
273	A	278	ASN	0	-0.017	-0.011	25.955	-0.060	-0.060	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.039	0.003	27.599	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.000	0.006	27.811	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.044	0.021	23.860	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.040	-0.028	25.311	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.843	-0.910	27.376	0.147	0.147	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.005	0.003	22.144	-0.027	-0.027	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.055	0.010	21.257	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.907	-0.956	24.671	0.084	0.084	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.875	0.951	25.555	-0.177	-0.177	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.034	-0.009	20.702	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.027	-0.017	21.416	-0.038	-0.038	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.005	0.013	23.880	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.025	-0.009	24.151	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.814	-0.912	24.595	-0.160	-0.160	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.079	0.036	20.615	0.013	0.013	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.895	-0.937	22.620	-0.190	-0.190	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.825	0.924	24.769	0.084	0.084	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.704	0.847	19.383	0.120	0.120	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.016	0.014	21.279	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.020	-0.001	19.180	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.081	0.024	15.671	0.033	0.033	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.033	0.012	17.757	0.050	0.050	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.008	-0.016	20.075	0.034	0.034	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.017	-0.016	19.847	0.016	0.016	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.022	-0.003	17.599	0.035	0.035	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.047	0.039	21.833	0.018	0.018	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.133	-0.067	24.947	0.010	0.010	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.038	0.000	26.592	0.029	0.029	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.051	-0.027	21.135	0.026	0.026	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.005	-0.004	19.833	0.039	0.039	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.003	0.001	23.825	0.014	0.014	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.097	-0.045	23.497	0.022	0.022	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.031	-0.014	20.590	0.066	0.066	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.137	-0.065	23.013	-0.038	-0.038	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.832	-0.930	23.495	0.381	0.381	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.090	-0.031	23.478	0.000	0.000	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.942	-0.971	23.390	0.144	0.144	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.922	-0.940	20.043	0.547	0.547	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.828	-0.917	18.535	0.434	0.434	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.003	-0.017	16.073	-0.088	-0.088	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.037	-0.021	15.600	0.022	0.022	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.010	-0.007	12.190	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.904	-0.947	14.225	-0.599	-0.599	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.003	-0.009	14.110	-0.085	-0.085	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.014	0.000	7.621	-0.127	-0.127	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.829	-0.859	12.880	-1.067	-1.067	0.000	0.000	0.000	0.000
320	A	325	GLN	0	-0.017	-0.023	11.069	-0.223	-0.223	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.040	-0.075	12.813	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.036	-0.024	8.621	0.134	0.134	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.781	-0.877	9.391	-2.184	-2.184	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.071	-0.026	13.672	0.079	0.079	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.967	1.001	16.097	1.230	1.230	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.931	-0.956	17.522	-0.976	-0.976	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.012	-0.025	16.841	0.039	0.039	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.014	0.010	19.587	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.037	-0.032	17.471	-0.088	-0.088	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.883	-0.960	18.555	-1.035	-1.035	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.834	-0.900	19.650	-0.920	-0.920	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.028	-0.021	13.788	-0.159	-0.159	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.911	0.971	14.693	0.949	0.949	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.015	-0.009	15.990	-0.077	-0.077	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.018	0.028	14.805	-0.026	-0.026	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.022	-0.020	10.499	-0.252	-0.252	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.000	0.001	12.914	-0.117	-0.117	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.881	-0.945	15.744	-1.158	-1.158	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.937	-0.986	10.567	-1.869	-1.869	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.011	0.001	10.758	-0.122	-0.122	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.036	-0.013	13.082	0.083	0.083	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.056	-0.015	15.493	0.124	0.124	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.031	-0.020	11.093	-0.047	-0.047	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.018	-0.006	14.411	0.172	0.172	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.104	-0.037	13.181	-0.110	-0.110	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.891	-0.950	12.292	-0.172	-0.172	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:A17)