FMO DATABASE

FMODB ID: PG51P

Calculation Name: 3DS6-D-Xray9

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: D

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
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5724281.2373
FMO2-HF: Nuclear repulsion	5584092.66489
FMO2-HF: Total energy	-140188.57241
FMO2-MP2: Total energy	-140598.599294

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.
-105.900	-66.196	73.763	-29.225	-84.244	-0.076

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

Summations of interaction energy for fragment #347(D: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.
-105.9	-66.196	73.763	-29.225	-84.244	0.076

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.035

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	D	6	PRO	1	0.826	0.898	16.268	0.482	0.482	0.000	0.000	0.000	0.000
2	D	7	THR	0	0.085	0.050	19.467	-0.061	-0.061	0.000	0.000	0.000	0.000
3	D	8	PHE	0	0.039	0.022	13.577	0.054	0.054	0.000	0.000	0.000	0.000
4	D	9	TYR	0	-0.031	-0.019	14.757	0.059	0.059	0.000	0.000	0.000	0.000
5	D	10	ARG	1	0.953	0.962	16.792	0.299	0.299	0.000	0.000	0.000	0.000
6	D	11	GLN	0	0.047	0.015	14.900	0.049	0.049	0.000	0.000	0.000	0.000
7	D	12	GLU	-1	-0.937	-0.967	16.255	-0.367	-0.367	0.000	0.000	0.000	0.000
8	D	13	LEU	0	0.000	0.019	11.286	0.100	0.100	0.000	0.000	0.000	0.000
9	D	14	ASN	0	0.015	-0.008	9.240	0.054	0.054	0.000	0.000	0.000	0.000
10	D	15	LYS	1	0.905	0.952	13.338	0.163	0.163	0.000	0.000	0.000	0.000
11	D	16	THR	0	-0.008	0.013	13.285	-0.136	-0.136	0.000	0.000	0.000	0.000
12	D	17	ILE	0	-0.005	-0.003	15.163	0.058	0.058	0.000	0.000	0.000	0.000
13	D	18	TRP	0	0.012	-0.020	6.632	-0.124	-0.124	0.000	0.000	0.000	0.000
14	D	19	GLU	-1	-0.908	-0.967	13.687	-0.543	-0.543	0.000	0.000	0.000	0.000
15	D	20	VAL	0	0.033	0.019	10.636	-0.189	-0.189	0.000	0.000	0.000	0.000
16	D	21	PRO	0	-0.020	0.010	12.103	0.178	0.178	0.000	0.000	0.000	0.000
17	D	22	GLU	-1	-0.894	-0.977	14.454	-0.059	-0.059	0.000	0.000	0.000	0.000
18	D	23	ARG	1	0.787	0.873	13.141	0.459	0.459	0.000	0.000	0.000	0.000
19	D	24	TYR	0	-0.031	-0.030	10.378	0.147	0.147	0.000	0.000	0.000	0.000
20	D	25	GLN	0	-0.003	0.010	13.087	-0.057	-0.057	0.000	0.000	0.000	0.000
21	D	26	ASN	0	-0.026	-0.023	13.099	0.061	0.061	0.000	0.000	0.000	0.000
22	D	27	LEU	0	0.035	0.029	9.524	0.192	0.192	0.000	0.000	0.000	0.000
23	D	28	SER	0	-0.017	-0.013	8.542	-0.079	-0.079	0.000	0.000	0.000	0.000
24	D	29	PRO	0	-0.025	0.004	7.183	0.240	0.240	0.000	0.000	0.000	0.000
25	D	30	VAL	0	-0.008	-0.001	1.958	-1.190	-1.059	4.538	-1.432	-3.237	0.016
26	D	31	GLY	0	0.010	0.011	2.965	-0.882	-0.274	0.044	-0.169	-0.483	0.001
27	D	32	SER	0	0.000	-0.005	2.959	-0.765	0.019	0.050	-0.234	-0.600	0.001
28	D	33	GLY	0	0.042	0.020	4.783	0.224	0.348	-0.001	-0.006	-0.117	0.000
29	D	34	ALA	0	-0.036	-0.030	6.611	-0.222	-0.222	0.000	0.000	0.000	0.000
30	D	35	TYR	0	0.011	-0.011	2.004	-7.391	-2.890	6.182	-2.432	-8.252	-0.012
31	D	36	GLY	0	-0.011	0.001	4.024	-0.670	-0.350	0.000	-0.092	-0.229	0.000
32	D	37	SER	0	-0.035	-0.031	6.157	0.378	0.378	0.000	0.000	0.000	0.000
33	D	38	VAL	0	0.030	0.012	2.636	-3.107	-0.652	0.709	-0.807	-2.357	0.006
34	D	39	CYS	0	-0.051	-0.027	5.039	0.718	0.718	0.000	0.000	0.000	0.000
35	D	40	ALA	0	0.032	0.022	4.606	-0.258	-0.088	-0.001	-0.007	-0.162	0.000
36	D	41	ALA	0	0.021	0.011	6.358	-0.308	-0.308	0.000	0.000	0.000	0.000
37	D	42	PHE	0	-0.032	-0.008	9.820	0.515	0.515	0.000	0.000	0.000	0.000
38	D	43	ASP	-1	-0.707	-0.816	11.044	-0.250	-0.250	0.000	0.000	0.000	0.000
39	D	44	THR	0	-0.028	-0.034	13.050	0.059	0.059	0.000	0.000	0.000	0.000
40	D	45	LYS	1	0.847	0.929	16.034	0.089	0.089	0.000	0.000	0.000	0.000
41	D	46	THR	0	-0.007	-0.032	11.900	-0.171	-0.171	0.000	0.000	0.000	0.000
42	D	47	GLY	0	-0.028	0.014	15.047	0.079	0.079	0.000	0.000	0.000	0.000
43	D	48	LEU	0	0.018	0.009	9.760	0.177	0.177	0.000	0.000	0.000	0.000
44	D	49	ARG	1	0.921	0.959	8.576	-3.677	-3.677	0.000	0.000	0.000	0.000
45	D	50	VAL	0	0.030	0.018	6.447	0.453	0.453	0.000	0.000	0.000	0.000
46	D	51	ALA	0	-0.016	-0.012	3.152	-0.171	1.340	0.151	-0.383	-1.280	0.002
47	D	52	VAL	0	0.022	0.012	3.502	-3.582	-2.690	0.037	-0.274	-0.655	-0.002
48	D	53	LYS	1	0.894	0.956	2.041	4.192	3.173	10.086	-2.669	-6.397	0.017
49	D	54	LYS	1	0.890	0.972	3.514	0.951	1.012	0.015	0.201	-0.277	0.001
50	D	55	LEU	0	0.019	0.016	5.736	0.166	0.166	0.000	0.000	0.000	0.000
51	D	56	SER	0	0.007	-0.018	8.339	0.303	0.303	0.000	0.000	0.000	0.000
52	D	57	ARG	1	0.883	0.956	12.057	0.912	0.912	0.000	0.000	0.000	0.000
53	D	58	PRO	0	0.081	0.034	10.644	0.023	0.023	0.000	0.000	0.000	0.000
54	D	59	PHE	0	0.076	0.029	12.405	-0.051	-0.051	0.000	0.000	0.000	0.000
55	D	60	GLN	0	-0.044	-0.009	15.379	0.073	0.073	0.000	0.000	0.000	0.000
56	D	61	SER	0	0.079	0.032	16.678	0.063	0.063	0.000	0.000	0.000	0.000
57	D	62	ILE	0	0.087	0.042	15.943	-0.141	-0.141	0.000	0.000	0.000	0.000
58	D	63	ILE	0	-0.011	-0.004	13.012	-0.135	-0.135	0.000	0.000	0.000	0.000
59	D	64	HIS	0	-0.075	-0.033	12.002	-0.123	-0.123	0.000	0.000	0.000	0.000
60	D	65	ALA	0	0.009	0.021	11.252	-0.299	-0.299	0.000	0.000	0.000	0.000
61	D	66	LYS	1	0.961	0.995	11.165	1.067	1.067	0.000	0.000	0.000	0.000
62	D	67	ARG	1	0.906	0.971	6.914	2.141	2.141	0.000	0.000	0.000	0.000
63	D	68	THR	0	0.032	-0.012	6.656	-0.742	-0.742	0.000	0.000	0.000	0.000
64	D	69	TYR	0	-0.017	-0.004	7.240	-0.477	-0.477	0.000	0.000	0.000	0.000
65	D	70	ARG	1	0.923	0.960	5.283	2.319	2.319	0.000	0.000	0.000	0.000
66	D	71	GLU	-1	-0.880	-0.944	2.461	-8.825	-7.577	1.072	-0.463	-1.856	-0.001
67	D	72	LEU	0	0.005	0.005	3.083	-2.777	-1.356	0.117	-0.765	-0.773	-0.008
68	D	73	ARG	1	0.912	0.949	5.861	2.027	2.027	0.000	0.000	0.000	0.000
69	D	74	LEU	0	-0.070	-0.021	3.089	-0.105	0.637	0.092	-0.136	-0.698	0.000
70	D	75	LEU	0	0.004	0.001	1.932	-1.392	-0.956	4.990	-1.191	-4.235	-0.001
71	D	76	LYS	1	0.744	0.872	4.882	2.136	2.191	-0.001	-0.006	-0.049	0.000
72	D	77	HIS	0	-0.067	-0.023	8.109	0.177	0.177	0.000	0.000	0.000	0.000
73	D	78	MET	0	-0.043	-0.003	6.055	0.198	0.198	0.000	0.000	0.000	0.000
74	D	79	LYS	1	0.974	0.998	8.204	0.479	0.479	0.000	0.000	0.000	0.000
75	D	80	HIS	0	0.052	0.023	10.068	0.112	0.112	0.000	0.000	0.000	0.000
76	D	81	GLU	-1	-0.912	-0.970	9.853	1.228	1.228	0.000	0.000	0.000	0.000
77	D	82	ASN	0	0.090	0.040	9.622	0.176	0.176	0.000	0.000	0.000	0.000
78	D	83	VAL	0	-0.069	-0.010	5.765	0.246	0.246	0.000	0.000	0.000	0.000
79	D	84	ILE	0	-0.076	-0.016	2.371	-5.062	-2.078	2.881	-1.362	-4.503	0.012
80	D	85	GLY	0	0.065	0.045	5.055	-0.261	-0.100	-0.001	-0.007	-0.153	0.000
81	D	86	LEU	0	-0.069	-0.042	4.907	-0.797	-0.797	0.000	0.000	0.000	0.000
82	D	87	LEU	0	0.012	-0.001	7.431	0.414	0.414	0.000	0.000	0.000	0.000
83	D	88	ASP	-1	-0.838	-0.927	8.172	-0.898	-0.898	0.000	0.000	0.000	0.000
84	D	89	VAL	0	-0.009	0.033	7.364	-0.738	-0.738	0.000	0.000	0.000	0.000
85	D	90	PHE	0	0.008	0.001	8.592	0.398	0.398	0.000	0.000	0.000	0.000
86	D	91	THR	0	-0.036	-0.055	10.603	-0.185	-0.185	0.000	0.000	0.000	0.000
87	D	92	PRO	0	-0.013	0.000	13.087	0.087	0.087	0.000	0.000	0.000	0.000
88	D	93	ALA	0	-0.021	0.024	16.199	0.098	0.098	0.000	0.000	0.000	0.000
89	D	94	ARG	1	0.921	0.972	18.219	0.476	0.476	0.000	0.000	0.000	0.000
90	D	95	SER	0	0.006	0.007	21.037	-0.004	-0.004	0.000	0.000	0.000	0.000
91	D	96	LEU	0	0.058	0.023	18.783	-0.069	-0.069	0.000	0.000	0.000	0.000
92	D	97	GLU	-1	-0.932	-0.978	20.314	-0.688	-0.688	0.000	0.000	0.000	0.000
93	D	98	GLU	-1	-0.969	-0.972	20.728	-0.640	-0.640	0.000	0.000	0.000	0.000
94	D	99	PHE	0	-0.001	-0.008	12.443	-0.068	-0.068	0.000	0.000	0.000	0.000
95	D	100	ASN	0	-0.098	-0.083	15.746	-0.010	-0.010	0.000	0.000	0.000	0.000
96	D	101	ASP	-1	-0.886	-0.934	12.031	-1.367	-1.367	0.000	0.000	0.000	0.000
97	D	102	VAL	0	0.000	0.003	7.249	0.136	0.136	0.000	0.000	0.000	0.000
98	D	103	TYR	0	-0.003	-0.001	6.632	-0.392	-0.392	0.000	0.000	0.000	0.000
99	D	104	LEU	0	0.033	0.010	2.511	-1.775	-0.336	1.503	-0.555	-2.388	-0.003
100	D	105	VAL	0	0.026	0.014	3.257	-2.259	-1.226	0.061	-0.474	-0.620	-0.004
101	D	106	THR	0	0.029	0.003	2.641	-7.321	-3.105	1.299	-1.783	-3.732	-0.018
102	D	107	HIS	0	0.049	0.019	4.419	0.304	0.744	-0.001	-0.052	-0.388	0.000
103	D	108	LEU	0	-0.061	-0.029	2.445	-11.297	-6.323	3.731	-2.892	-5.813	0.001
104	D	109	MET	0	-0.004	-0.007	1.895	-7.697	-14.616	18.302	-4.081	-7.302	0.037
105	D	110	GLY	0	-0.042	-0.012	2.298	-12.217	-11.531	3.545	-0.663	-3.568	0.024
106	D	111	ALA	0	-0.032	-0.015	2.827	-6.467	-3.465	2.271	-1.233	-4.039	0.001
107	D	112	ASP	-1	-0.781	-0.895	2.156	-3.124	-1.424	2.286	-0.537	-3.449	-0.016
108	D	113	LEU	0	0.049	0.027	3.633	0.509	0.710	0.024	-0.003	-0.222	0.000
109	D	114	ASN	0	-0.056	-0.027	6.498	0.180	0.180	0.000	0.000	0.000	0.000
110	D	115	ASN	0	0.004	-0.020	5.716	-0.306	-0.306	0.000	0.000	0.000	0.000
111	D	116	ILE	0	0.001	0.007	7.719	0.128	0.128	0.000	0.000	0.000	0.000
112	D	117	VAL	0	0.016	0.009	10.364	-0.073	-0.073	0.000	0.000	0.000	0.000
113	D	118	LYS	1	0.913	0.987	9.711	-0.877	-0.877	0.000	0.000	0.000	0.000
114	D	119	CYS	0	-0.120	-0.064	12.015	-0.073	-0.073	0.000	0.000	0.000	0.000
115	D	120	GLN	0	0.012	-0.009	13.991	0.199	0.199	0.000	0.000	0.000	0.000
116	D	121	LYS	1	0.934	0.978	15.689	-0.709	-0.709	0.000	0.000	0.000	0.000
117	D	122	LEU	0	0.033	0.023	13.884	0.053	0.053	0.000	0.000	0.000	0.000
118	D	123	THR	0	0.019	0.022	18.300	-0.069	-0.069	0.000	0.000	0.000	0.000
119	D	124	ASP	-1	-0.760	-0.869	20.019	0.591	0.591	0.000	0.000	0.000	0.000
120	D	125	ASP	-1	-0.867	-0.925	21.314	0.810	0.810	0.000	0.000	0.000	0.000
121	D	126	HIS	0	0.063	0.020	16.004	-0.013	-0.013	0.000	0.000	0.000	0.000
122	D	127	VAL	0	-0.031	-0.013	16.456	0.108	0.108	0.000	0.000	0.000	0.000
123	D	128	GLN	0	-0.027	-0.014	16.991	-0.008	-0.008	0.000	0.000	0.000	0.000
124	D	129	PHE	0	0.020	0.016	14.347	-0.060	-0.060	0.000	0.000	0.000	0.000
125	D	130	LEU	0	0.018	-0.007	11.096	0.041	0.041	0.000	0.000	0.000	0.000
126	D	131	ILE	0	-0.018	-0.025	13.536	0.038	0.038	0.000	0.000	0.000	0.000
127	D	132	TYR	0	0.011	0.028	15.753	-0.054	-0.054	0.000	0.000	0.000	0.000
128	D	133	GLN	0	0.044	0.027	12.207	0.054	0.054	0.000	0.000	0.000	0.000
129	D	134	ILE	0	-0.054	-0.014	11.511	-0.052	-0.052	0.000	0.000	0.000	0.000
130	D	135	LEU	0	0.000	-0.020	12.873	-0.110	-0.110	0.000	0.000	0.000	0.000
131	D	136	ARG	1	0.973	1.001	14.916	-1.049	-1.049	0.000	0.000	0.000	0.000
132	D	137	GLY	0	-0.031	-0.042	11.306	-0.130	-0.130	0.000	0.000	0.000	0.000
133	D	138	LEU	0	-0.011	-0.007	10.407	-0.134	-0.134	0.000	0.000	0.000	0.000
134	D	139	LYS	1	0.797	0.894	11.757	-0.470	-0.470	0.000	0.000	0.000	0.000
135	D	140	TYR	0	0.038	0.015	10.218	-0.090	-0.090	0.000	0.000	0.000	0.000
136	D	141	ILE	0	-0.039	-0.033	6.508	-0.158	-0.158	0.000	0.000	0.000	0.000
137	D	142	HIS	0	-0.056	-0.037	9.716	-0.188	-0.188	0.000	0.000	0.000	0.000
138	D	143	SER	0	-0.038	0.006	12.674	-0.029	-0.029	0.000	0.000	0.000	0.000
139	D	144	ALA	0	-0.045	-0.012	10.717	-0.041	-0.041	0.000	0.000	0.000	0.000
140	D	145	ASP	-1	-0.905	-0.951	12.814	-0.622	-0.622	0.000	0.000	0.000	0.000
141	D	146	ILE	0	-0.101	-0.044	6.680	-0.227	-0.227	0.000	0.000	0.000	0.000
142	D	147	ILE	0	-0.004	-0.001	9.852	0.196	0.196	0.000	0.000	0.000	0.000
143	D	148	HIS	0	-0.037	-0.036	6.085	-1.014	-1.014	0.000	0.000	0.000	0.000
144	D	149	ARG	1	0.817	0.898	8.294	0.991	0.991	0.000	0.000	0.000	0.000
145	D	150	ASP	-1	-0.932	-0.982	8.877	-0.551	-0.551	0.000	0.000	0.000	0.000
146	D	151	LEU	0	0.058	0.043	9.440	0.090	0.090	0.000	0.000	0.000	0.000
147	D	152	LYS	1	0.887	0.928	9.328	0.321	0.321	0.000	0.000	0.000	0.000
148	D	153	PRO	0	0.062	0.022	8.369	0.144	0.144	0.000	0.000	0.000	0.000
149	D	154	SER	0	0.030	0.009	5.108	0.163	0.163	0.000	0.000	0.000	0.000
150	D	155	ASN	0	-0.056	0.015	4.544	-0.918	-0.699	-0.001	-0.012	-0.206	0.000
151	D	156	LEU	0	-0.010	0.001	5.060	1.001	1.001	0.000	0.000	0.000	0.000
152	D	157	ALA	0	0.029	0.026	2.457	-3.118	-1.247	1.080	-0.777	-2.175	0.006
153	D	158	VAL	0	0.003	-0.012	3.314	-0.609	-0.460	0.027	0.231	-0.407	-0.001
154	D	159	ASN	0	0.018	0.011	5.849	1.968	1.968	0.000	0.000	0.000	0.000
155	D	160	GLU	-1	-1.001	-1.010	8.079	1.690	1.690	0.000	0.000	0.000	0.000
156	D	161	ASP	-1	-0.956	-0.981	11.519	1.683	1.683	0.000	0.000	0.000	0.000
157	D	162	CYS	0	-0.036	-0.009	11.285	-0.233	-0.233	0.000	0.000	0.000	0.000
158	D	163	GLU	-1	-0.884	-0.912	9.433	2.516	2.516	0.000	0.000	0.000	0.000
159	D	164	LEU	0	-0.024	-0.035	7.919	0.842	0.842	0.000	0.000	0.000	0.000
160	D	165	LYS	1	0.797	0.913	4.631	-3.222	-3.009	-0.001	-0.005	-0.206	0.000
161	D	166	ILE	0	-0.017	-0.013	6.193	0.231	0.231	0.000	0.000	0.000	0.000
162	D	167	LEU	0	-0.011	-0.019	2.662	-3.993	1.062	1.355	-1.444	-4.966	0.011
163	D	168	ASP	-1	-0.893	-0.968	1.916	-10.383	-8.942	6.087	-3.417	-4.110	0.023
164	D	169	PHE	0	0.001	0.011	2.793	-4.159	-3.599	0.962	1.480	-3.002	-0.009
165	D	170	GLY	0	-0.008	-0.001	2.917	-4.505	-2.930	0.273	-0.738	-1.110	-0.008
166	D	171	LEU	0	-0.009	0.003	4.172	-1.267	-1.003	0.000	-0.036	-0.228	0.000
167	D	172	ALA	0	-0.047	-0.024	6.601	0.482	0.482	0.000	0.000	0.000	0.000
168	D	173	ARG	1	0.933	0.948	8.996	1.292	1.292	0.000	0.000	0.000	0.000
169	D	174	HIS	0	-0.029	-0.005	9.389	-0.064	-0.064	0.000	0.000	0.000	0.000
170	D	175	THR	0	-0.031	-0.030	12.534	0.017	0.017	0.000	0.000	0.000	0.000
171	D	176	ASP	-1	-0.892	-0.952	14.746	-0.592	-0.592	0.000	0.000	0.000	0.000
172	D	177	ASP	-1	-0.896	-0.958	18.520	-0.516	-0.516	0.000	0.000	0.000	0.000
173	D	178	GLU	-1	-0.908	-0.944	14.074	-0.716	-0.716	0.000	0.000	0.000	0.000
174	D	179	MET	0	-0.087	-0.079	15.769	0.000	0.000	0.000	0.000	0.000	0.000
175	D	180	THR	0	0.031	0.025	17.931	0.029	0.029	0.000	0.000	0.000	0.000
176	D	181	GLY	0	-0.013	0.000	21.696	0.035	0.035	0.000	0.000	0.000	0.000
177	D	182	TYR	0	-0.074	-0.063	20.238	0.033	0.033	0.000	0.000	0.000	0.000
178	D	183	VAL	0	0.016	0.060	17.357	0.023	0.023	0.000	0.000	0.000	0.000
179	D	184	ALA	0	0.047	0.029	14.608	-0.001	-0.001	0.000	0.000	0.000	0.000
180	D	185	THR	0	-0.027	-0.032	12.816	0.068	0.068	0.000	0.000	0.000	0.000
181	D	186	ARG	1	0.863	0.943	15.459	0.270	0.270	0.000	0.000	0.000	0.000
182	D	187	TRP	0	-0.048	-0.017	15.086	0.014	0.014	0.000	0.000	0.000	0.000
183	D	188	TYR	0	-0.015	-0.063	13.260	0.006	0.006	0.000	0.000	0.000	0.000
184	D	189	ARG	1	0.937	0.978	13.136	0.464	0.464	0.000	0.000	0.000	0.000
185	D	190	ALA	0	0.014	0.006	16.701	0.021	0.021	0.000	0.000	0.000	0.000
186	D	191	PRO	0	0.022	0.005	18.970	-0.046	-0.046	0.000	0.000	0.000	0.000
187	D	192	GLU	-1	-0.791	-0.915	19.607	-0.226	-0.226	0.000	0.000	0.000	0.000
188	D	193	ILE	0	-0.016	0.000	15.051	-0.037	-0.037	0.000	0.000	0.000	0.000
189	D	194	MET	0	-0.102	-0.046	18.506	-0.054	-0.054	0.000	0.000	0.000	0.000
190	D	195	LEU	0	-0.069	-0.043	19.997	-0.021	-0.021	0.000	0.000	0.000	0.000
191	D	196	ASN	0	-0.024	-0.015	18.607	0.016	0.016	0.000	0.000	0.000	0.000
192	D	197	TRP	0	0.024	0.038	22.333	0.014	0.014	0.000	0.000	0.000	0.000
193	D	198	MET	0	-0.014	-0.019	22.939	-0.001	-0.001	0.000	0.000	0.000	0.000
194	D	199	HIS	0	-0.004	-0.003	20.631	-0.028	-0.028	0.000	0.000	0.000	0.000
195	D	200	TYR	0	0.028	0.021	13.942	-0.020	-0.020	0.000	0.000	0.000	0.000
196	D	201	ASN	0	0.032	0.017	18.139	0.001	0.001	0.000	0.000	0.000	0.000
197	D	202	GLN	0	0.134	0.041	14.450	-0.097	-0.097	0.000	0.000	0.000	0.000
198	D	203	THR	0	0.027	0.009	14.976	0.034	0.034	0.000	0.000	0.000	0.000
199	D	204	VAL	0	-0.068	-0.038	13.631	0.060	0.060	0.000	0.000	0.000	0.000
200	D	205	ASP	-1	-0.659	-0.829	10.756	-0.219	-0.219	0.000	0.000	0.000	0.000
201	D	206	ILE	0	0.000	0.004	13.800	0.104	0.104	0.000	0.000	0.000	0.000
202	D	207	TRP	0	-0.011	0.009	16.936	0.054	0.054	0.000	0.000	0.000	0.000
203	D	208	SER	0	-0.014	-0.003	14.243	0.004	0.004	0.000	0.000	0.000	0.000
204	D	209	VAL	0	0.050	0.024	14.724	0.050	0.050	0.000	0.000	0.000	0.000
205	D	210	GLY	0	0.033	0.020	16.614	0.051	0.051	0.000	0.000	0.000	0.000
206	D	211	CYS	0	-0.040	-0.023	16.846	0.011	0.011	0.000	0.000	0.000	0.000
207	D	212	ILE	0	-0.019	-0.004	11.605	0.005	0.005	0.000	0.000	0.000	0.000
208	D	213	MET	0	0.020	0.017	14.896	0.029	0.029	0.000	0.000	0.000	0.000
209	D	214	ALA	0	-0.004	-0.016	17.506	0.008	0.008	0.000	0.000	0.000	0.000
210	D	215	GLU	-1	-0.862	-0.875	13.662	0.318	0.318	0.000	0.000	0.000	0.000
211	D	216	LEU	0	-0.025	-0.010	12.617	0.032	0.032	0.000	0.000	0.000	0.000
212	D	217	LEU	0	-0.039	-0.007	16.365	0.013	0.013	0.000	0.000	0.000	0.000
213	D	218	THR	0	-0.100	-0.055	20.134	-0.019	-0.019	0.000	0.000	0.000	0.000
214	D	219	GLY	0	0.036	0.026	17.630	0.003	0.003	0.000	0.000	0.000	0.000
215	D	220	ARG	1	0.891	0.938	18.294	-0.284	-0.284	0.000	0.000	0.000	0.000
216	D	221	THR	0	0.014	0.019	15.797	-0.005	-0.005	0.000	0.000	0.000	0.000
217	D	222	LEU	0	-0.012	0.001	17.882	-0.014	-0.014	0.000	0.000	0.000	0.000
218	D	223	PHE	0	0.001	-0.012	19.734	-0.018	-0.018	0.000	0.000	0.000	0.000
219	D	224	PRO	0	0.005	-0.003	19.475	-0.029	-0.029	0.000	0.000	0.000	0.000
220	D	225	GLY	0	0.022	0.011	20.423	-0.001	-0.001	0.000	0.000	0.000	0.000
221	D	226	THR	0	0.010	0.005	21.574	0.001	0.001	0.000	0.000	0.000	0.000
222	D	227	ASP	-1	-0.815	-0.920	23.313	-0.157	-0.157	0.000	0.000	0.000	0.000
223	D	228	HIS	0	0.043	0.007	20.331	0.039	0.039	0.000	0.000	0.000	0.000
224	D	229	ILE	0	-0.013	-0.008	24.892	0.018	0.018	0.000	0.000	0.000	0.000
225	D	230	ASP	-1	-0.924	-0.955	26.126	-0.034	-0.034	0.000	0.000	0.000	0.000
226	D	231	GLN	0	0.028	0.005	20.799	0.023	0.023	0.000	0.000	0.000	0.000
227	D	232	LEU	0	0.003	0.003	24.819	0.023	0.023	0.000	0.000	0.000	0.000
228	D	233	LYS	1	0.927	0.964	26.893	0.088	0.088	0.000	0.000	0.000	0.000
229	D	234	LEU	0	-0.022	-0.008	23.714	0.020	0.020	0.000	0.000	0.000	0.000
230	D	235	ILE	0	0.026	0.031	22.793	0.021	0.021	0.000	0.000	0.000	0.000
231	D	236	LEU	0	-0.046	-0.033	26.537	0.016	0.016	0.000	0.000	0.000	0.000
232	D	237	ARG	1	0.922	0.969	29.526	-0.002	-0.002	0.000	0.000	0.000	0.000
233	D	238	LEU	0	-0.008	0.011	25.515	0.011	0.011	0.000	0.000	0.000	0.000
234	D	239	VAL	0	-0.003	-0.024	26.850	0.010	0.010	0.000	0.000	0.000	0.000
235	D	240	GLY	0	-0.001	0.006	30.018	-0.005	-0.005	0.000	0.000	0.000	0.000
236	D	241	THR	0	-0.009	0.001	31.619	-0.010	-0.010	0.000	0.000	0.000	0.000
237	D	242	PRO	0	0.026	0.002	30.907	0.007	0.007	0.000	0.000	0.000	0.000
238	D	243	GLY	0	0.040	0.029	32.679	0.004	0.004	0.000	0.000	0.000	0.000
239	D	244	ALA	0	-0.023	-0.024	35.359	-0.011	-0.011	0.000	0.000	0.000	0.000
240	D	245	GLU	-1	-0.908	-0.972	33.273	-0.070	-0.070	0.000	0.000	0.000	0.000
241	D	246	LEU	0	0.021	0.027	28.020	-0.012	-0.012	0.000	0.000	0.000	0.000
242	D	247	LEU	0	0.047	0.018	31.092	-0.018	-0.018	0.000	0.000	0.000	0.000
243	D	248	LYS	1	0.866	0.930	32.650	0.101	0.101	0.000	0.000	0.000	0.000
244	D	249	LYS	1	0.886	0.955	29.357	0.084	0.084	0.000	0.000	0.000	0.000
245	D	250	ILE	0	-0.019	0.021	27.077	-0.019	-0.019	0.000	0.000	0.000	0.000
246	D	251	SER	0	-0.059	-0.037	29.292	0.001	0.001	0.000	0.000	0.000	0.000
247	D	252	SER	0	0.044	0.001	27.824	-0.013	-0.013	0.000	0.000	0.000	0.000
248	D	253	GLU	-1	-0.934	-0.989	30.530	-0.181	-0.181	0.000	0.000	0.000	0.000
249	D	254	SER	0	-0.005	0.025	27.278	0.012	0.012	0.000	0.000	0.000	0.000
250	D	255	ALA	0	0.078	0.033	27.921	0.006	0.006	0.000	0.000	0.000	0.000
251	D	256	ARG	1	0.863	0.962	29.945	0.174	0.174	0.000	0.000	0.000	0.000
252	D	257	ASN	0	0.014	-0.013	32.379	0.005	0.005	0.000	0.000	0.000	0.000
253	D	258	TYR	0	-0.024	-0.015	31.348	0.018	0.018	0.000	0.000	0.000	0.000
254	D	259	ILE	0	0.009	0.015	30.031	0.013	0.013	0.000	0.000	0.000	0.000
255	D	260	GLN	0	-0.032	-0.016	34.060	0.008	0.008	0.000	0.000	0.000	0.000
256	D	261	SER	0	-0.041	-0.031	37.721	0.008	0.008	0.000	0.000	0.000	0.000
257	D	262	LEU	0	0.025	0.022	32.983	-0.003	-0.003	0.000	0.000	0.000	0.000
258	D	263	THR	0	-0.035	-0.013	37.563	0.001	0.001	0.000	0.000	0.000	0.000
259	D	264	GLN	0	-0.004	0.009	37.730	0.008	0.008	0.000	0.000	0.000	0.000
260	D	265	MET	0	-0.015	-0.012	32.828	0.011	0.011	0.000	0.000	0.000	0.000
261	D	266	PRO	0	-0.019	0.001	36.404	-0.004	-0.004	0.000	0.000	0.000	0.000
262	D	267	LYS	1	0.853	0.920	31.366	-0.103	-0.103	0.000	0.000	0.000	0.000
263	D	268	MET	0	-0.032	-0.005	31.278	0.006	0.006	0.000	0.000	0.000	0.000
264	D	269	ASN	0	-0.010	-0.031	32.500	0.003	0.003	0.000	0.000	0.000	0.000
265	D	270	PHE	0	0.051	0.021	25.885	0.007	0.007	0.000	0.000	0.000	0.000
266	D	271	ALA	0	0.054	0.025	29.182	0.020	0.020	0.000	0.000	0.000	0.000
267	D	272	ASN	0	-0.058	-0.012	31.655	0.015	0.015	0.000	0.000	0.000	0.000
268	D	273	VAL	0	-0.026	-0.013	26.690	0.004	0.004	0.000	0.000	0.000	0.000
269	D	274	PHE	0	-0.040	-0.020	22.967	0.010	0.010	0.000	0.000	0.000	0.000
270	D	275	ILE	0	0.000	-0.001	27.203	0.009	0.009	0.000	0.000	0.000	0.000
271	D	276	GLY	0	-0.027	-0.007	28.242	0.015	0.015	0.000	0.000	0.000	0.000
272	D	277	ALA	0	0.031	0.027	25.381	0.032	0.032	0.000	0.000	0.000	0.000
273	D	278	ASN	0	0.074	0.051	25.928	-0.069	-0.069	0.000	0.000	0.000	0.000
274	D	279	PRO	0	0.006	-0.013	27.528	-0.003	-0.003	0.000	0.000	0.000	0.000
275	D	280	LEU	0	-0.004	0.012	27.390	-0.023	-0.023	0.000	0.000	0.000	0.000
276	D	281	ALA	0	0.060	0.024	23.461	-0.007	-0.007	0.000	0.000	0.000	0.000
277	D	282	VAL	0	-0.068	-0.034	25.306	-0.022	-0.022	0.000	0.000	0.000	0.000
278	D	283	ASP	-1	-0.906	-0.958	27.262	0.190	0.190	0.000	0.000	0.000	0.000
279	D	284	LEU	0	0.052	0.019	22.118	-0.027	-0.027	0.000	0.000	0.000	0.000
280	D	285	LEU	0	0.009	-0.001	21.221	-0.025	-0.025	0.000	0.000	0.000	0.000
281	D	286	GLU	-1	-0.840	-0.898	24.625	0.108	0.108	0.000	0.000	0.000	0.000
282	D	287	LYS	1	0.912	0.967	25.776	-0.168	-0.168	0.000	0.000	0.000	0.000
283	D	288	MET	0	-0.035	-0.004	19.767	-0.028	-0.028	0.000	0.000	0.000	0.000
284	D	289	LEU	0	-0.029	-0.026	21.719	-0.045	-0.045	0.000	0.000	0.000	0.000
285	D	290	VAL	0	-0.019	0.001	24.012	-0.011	-0.011	0.000	0.000	0.000	0.000
286	D	291	LEU	0	-0.009	-0.013	24.492	-0.022	-0.022	0.000	0.000	0.000	0.000
287	D	292	ASP	-1	-0.811	-0.940	24.932	-0.112	-0.112	0.000	0.000	0.000	0.000
288	D	293	SER	0	-0.027	0.000	21.374	0.013	0.013	0.000	0.000	0.000	0.000
289	D	294	ASP	-1	-0.895	-0.931	22.818	-0.132	-0.132	0.000	0.000	0.000	0.000
290	D	295	LYS	1	0.852	0.906	25.306	-0.004	-0.004	0.000	0.000	0.000	0.000
291	D	296	ARG	1	0.781	0.913	19.338	0.074	0.074	0.000	0.000	0.000	0.000
292	D	297	ILE	0	0.018	0.023	21.227	-0.018	-0.018	0.000	0.000	0.000	0.000
293	D	298	THR	0	0.021	-0.005	19.280	-0.012	-0.012	0.000	0.000	0.000	0.000
294	D	299	ALA	0	0.063	0.018	15.440	0.030	0.030	0.000	0.000	0.000	0.000
295	D	300	ALA	0	0.018	0.018	17.515	0.052	0.052	0.000	0.000	0.000	0.000
296	D	301	GLN	0	-0.016	-0.032	20.107	0.048	0.048	0.000	0.000	0.000	0.000
297	D	302	ALA	0	-0.001	-0.008	19.964	0.009	0.009	0.000	0.000	0.000	0.000
298	D	303	LEU	0	0.009	0.013	17.929	0.030	0.030	0.000	0.000	0.000	0.000
299	D	304	ALA	0	0.016	0.029	21.776	0.027	0.027	0.000	0.000	0.000	0.000
300	D	305	HIS	0	-0.054	-0.015	25.197	-0.020	-0.020	0.000	0.000	0.000	0.000
301	D	306	ALA	0	-0.014	-0.022	26.682	0.035	0.035	0.000	0.000	0.000	0.000
302	D	307	TYR	0	-0.090	-0.115	21.055	0.026	0.026	0.000	0.000	0.000	0.000
303	D	308	PHE	0	-0.043	-0.015	19.661	0.058	0.058	0.000	0.000	0.000	0.000
304	D	309	ALA	0	0.022	0.009	24.238	-0.023	-0.023	0.000	0.000	0.000	0.000
305	D	310	GLN	0	-0.065	-0.051	24.401	0.043	0.043	0.000	0.000	0.000	0.000
306	D	311	TYR	0	0.013	0.006	20.466	0.044	0.044	0.000	0.000	0.000	0.000
307	D	312	HIS	0	-0.025	-0.006	22.987	-0.035	-0.035	0.000	0.000	0.000	0.000
308	D	313	ASP	-1	-0.801	-0.913	23.662	0.424	0.424	0.000	0.000	0.000	0.000
309	D	314	PRO	0	-0.100	-0.040	23.335	0.018	0.018	0.000	0.000	0.000	0.000
310	D	315	ASP	-1	-0.974	-0.978	24.381	0.238	0.238	0.000	0.000	0.000	0.000
311	D	316	ASP	-1	-0.889	-0.954	19.945	0.683	0.683	0.000	0.000	0.000	0.000
312	D	317	GLU	-1	-0.887	-0.927	18.369	0.480	0.480	0.000	0.000	0.000	0.000
313	D	318	PRO	0	-0.017	-0.016	16.238	-0.098	-0.098	0.000	0.000	0.000	0.000
314	D	319	VAL	0	-0.051	-0.033	15.503	0.026	0.026	0.000	0.000	0.000	0.000
315	D	320	ALA	0	0.005	-0.003	12.392	-0.013	-0.013	0.000	0.000	0.000	0.000
316	D	321	ASP	-1	-0.905	-0.942	14.360	-0.318	-0.318	0.000	0.000	0.000	0.000
317	D	322	PRO	0	0.019	0.005	14.152	-0.097	-0.097	0.000	0.000	0.000	0.000
318	D	323	TYR	0	-0.003	-0.008	7.774	-0.138	-0.138	0.000	0.000	0.000	0.000
319	D	324	ASP	-1	-0.853	-0.920	13.110	-0.854	-0.854	0.000	0.000	0.000	0.000
320	D	325	GLN	0	-0.003	-0.007	12.702	-0.156	-0.156	0.000	0.000	0.000	0.000
321	D	326	SER	0	-0.002	-0.002	13.695	-0.006	-0.006	0.000	0.000	0.000	0.000
322	D	327	PHE	0	-0.150	-0.113	9.519	-0.012	-0.012	0.000	0.000	0.000	0.000
323	D	328	GLU	-1	-0.934	-0.960	11.535	-1.455	-1.455	0.000	0.000	0.000	0.000
324	D	329	SER	0	-0.027	-0.015	13.888	0.031	0.031	0.000	0.000	0.000	0.000
325	D	330	ARG	1	0.928	0.964	17.499	0.785	0.785	0.000	0.000	0.000	0.000
326	D	331	ASP	-1	-0.880	-0.928	17.051	-1.061	-1.061	0.000	0.000	0.000	0.000
327	D	332	LEU	0	-0.019	-0.021	16.967	0.066	0.066	0.000	0.000	0.000	0.000
328	D	333	LEU	0	-0.001	0.000	19.900	0.008	0.008	0.000	0.000	0.000	0.000
329	D	334	ILE	0	-0.016	-0.023	18.053	-0.077	-0.077	0.000	0.000	0.000	0.000
330	D	335	ASP	-1	-0.898	-0.947	17.902	-0.956	-0.956	0.000	0.000	0.000	0.000
331	D	336	GLU	-1	-0.831	-0.919	18.955	-0.880	-0.880	0.000	0.000	0.000	0.000
332	D	337	TRP	0	0.020	0.012	13.272	-0.110	-0.110	0.000	0.000	0.000	0.000
333	D	338	LYS	1	0.917	0.973	14.729	1.013	1.013	0.000	0.000	0.000	0.000
334	D	339	SER	0	-0.048	-0.031	15.780	-0.057	-0.057	0.000	0.000	0.000	0.000
335	D	340	LEU	0	0.053	0.029	14.800	0.000	0.000	0.000	0.000	0.000	0.000
336	D	341	THR	0	-0.015	-0.023	11.001	-0.210	-0.210	0.000	0.000	0.000	0.000
337	D	342	TYR	0	-0.023	-0.016	13.068	-0.081	-0.081	0.000	0.000	0.000	0.000
338	D	343	ASP	-1	-0.862	-0.933	15.419	-0.974	-0.974	0.000	0.000	0.000	0.000
339	D	344	GLU	-1	-0.842	-0.908	10.646	-1.494	-1.494	0.000	0.000	0.000	0.000
340	D	345	VAL	0	-0.051	-0.023	10.839	-0.046	-0.046	0.000	0.000	0.000	0.000
341	D	346	ILE	0	0.001	0.007	12.997	0.091	0.091	0.000	0.000	0.000	0.000
342	D	347	SER	0	-0.076	-0.028	16.324	0.086	0.086	0.000	0.000	0.000	0.000
343	D	348	PHE	0	-0.012	-0.001	10.642	-0.080	-0.080	0.000	0.000	0.000	0.000
344	D	349	VAL	0	-0.037	-0.019	14.237	0.129	0.129	0.000	0.000	0.000	0.000
345	D	350	PRO	0	-0.055	-0.021	13.606	-0.033	-0.033	0.000	0.000	0.000	0.000
346	D	351	PRO	-1	-0.936	-0.953	11.947	-0.076	-0.076	0.000	0.000	0.000	0.000

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