FMO DATABASE

FMODB ID: XQ3YX

Calculation Name: 3DS6-D-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: D

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	-5724500.54362
FMO2-HF: Nuclear repulsion	5584311.882461
FMO2-HF: Total energy	-140188.661159
FMO2-MP2: Total energy	-140598.36663

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.
-105.870	-65.614	70.735	-28.164	-82.826	-0.070

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.
-105.87	-65.614	70.735	-28.164	-82.826	0.07

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 : 0.071 / 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	0.825	0.898	16.300	0.485	0.485	0.000	0.000	0.000	0.000
2	D	7	THR	0	0.087	0.051	19.490	-0.062	-0.062	0.000	0.000	0.000	0.000
3	D	8	PHE	0	0.036	0.023	13.595	0.055	0.055	0.000	0.000	0.000	0.000
4	D	9	TYR	0	-0.035	-0.028	14.790	0.055	0.055	0.000	0.000	0.000	0.000
5	D	10	ARG	1	0.955	0.962	16.815	0.304	0.304	0.000	0.000	0.000	0.000
6	D	11	GLN	0	0.042	0.015	14.926	0.053	0.053	0.000	0.000	0.000	0.000
7	D	12	GLU	-1	-0.935	-0.968	16.274	-0.384	-0.384	0.000	0.000	0.000	0.000
8	D	13	LEU	0	0.008	0.021	11.348	0.104	0.104	0.000	0.000	0.000	0.000
9	D	14	ASN	0	0.001	-0.015	9.243	0.050	0.050	0.000	0.000	0.000	0.000
10	D	15	LYS	1	0.912	0.956	13.377	0.186	0.186	0.000	0.000	0.000	0.000
11	D	16	THR	0	-0.003	0.014	13.359	-0.138	-0.138	0.000	0.000	0.000	0.000
12	D	17	ILE	0	-0.009	-0.002	15.215	0.059	0.059	0.000	0.000	0.000	0.000
13	D	18	TRP	0	0.014	-0.018	6.694	-0.138	-0.138	0.000	0.000	0.000	0.000
14	D	19	GLU	-1	-0.911	-0.971	13.677	-0.549	-0.549	0.000	0.000	0.000	0.000
15	D	20	VAL	0	0.034	0.020	10.671	-0.191	-0.191	0.000	0.000	0.000	0.000
16	D	21	PRO	0	-0.018	0.012	12.117	0.179	0.179	0.000	0.000	0.000	0.000
17	D	22	GLU	-1	-0.895	-0.977	14.483	-0.058	-0.058	0.000	0.000	0.000	0.000
18	D	23	ARG	1	0.802	0.874	13.175	0.459	0.459	0.000	0.000	0.000	0.000
19	D	24	TYR	0	-0.050	-0.059	10.404	0.149	0.149	0.000	0.000	0.000	0.000
20	D	25	GLN	0	-0.007	0.016	13.120	-0.061	-0.061	0.000	0.000	0.000	0.000
21	D	26	ASN	0	-0.021	-0.023	13.132	0.059	0.059	0.000	0.000	0.000	0.000
22	D	27	LEU	0	0.034	0.030	9.603	0.201	0.201	0.000	0.000	0.000	0.000
23	D	28	SER	0	-0.017	-0.012	8.556	-0.095	-0.095	0.000	0.000	0.000	0.000
24	D	29	PRO	0	-0.020	0.000	7.194	0.240	0.240	0.000	0.000	0.000	0.000
25	D	30	VAL	0	-0.015	-0.003	1.963	-1.204	-0.992	4.305	-1.380	-3.137	0.016
26	D	31	GLY	0	0.015	0.011	2.957	-0.841	-0.240	0.042	-0.159	-0.484	0.001
27	D	32	SER	0	-0.003	-0.004	2.941	-0.731	0.049	0.050	-0.231	-0.599	0.001
28	D	33	GLY	0	0.040	0.016	4.764	0.217	0.342	-0.001	-0.006	-0.118	0.000
29	D	34	ALA	0	-0.035	-0.028	6.610	-0.205	-0.205	0.000	0.000	0.000	0.000
30	D	35	TYR	0	0.005	-0.013	2.054	-7.513	-2.894	5.789	-2.300	-8.108	-0.012
31	D	36	GLY	0	-0.002	0.003	4.052	-0.672	-0.357	0.000	-0.087	-0.228	0.000
32	D	37	SER	0	-0.033	-0.029	6.186	0.363	0.363	0.000	0.000	0.000	0.000
33	D	38	VAL	0	0.027	0.011	2.660	-3.092	-0.637	0.668	-0.806	-2.316	0.006
34	D	39	CYS	0	-0.060	-0.022	5.064	0.706	0.706	0.000	0.000	0.000	0.000
35	D	40	ALA	0	0.032	0.021	4.644	-0.242	-0.069	-0.001	-0.008	-0.164	0.000
36	D	41	ALA	0	0.022	0.010	6.391	-0.335	-0.335	0.000	0.000	0.000	0.000
37	D	42	PHE	0	-0.033	-0.008	9.852	0.525	0.525	0.000	0.000	0.000	0.000
38	D	43	ASP	-1	-0.679	-0.794	11.098	-0.242	-0.242	0.000	0.000	0.000	0.000
39	D	44	THR	0	-0.028	-0.033	13.091	0.062	0.062	0.000	0.000	0.000	0.000
40	D	45	LYS	1	0.846	0.929	16.048	0.087	0.087	0.000	0.000	0.000	0.000
41	D	46	THR	0	-0.048	-0.053	11.962	-0.181	-0.181	0.000	0.000	0.000	0.000
42	D	47	GLY	0	-0.022	0.014	15.090	0.077	0.077	0.000	0.000	0.000	0.000
43	D	48	LEU	0	0.016	0.009	9.766	0.179	0.179	0.000	0.000	0.000	0.000
44	D	49	ARG	1	0.919	0.959	8.591	-3.708	-3.708	0.000	0.000	0.000	0.000
45	D	50	VAL	0	0.030	0.017	6.476	0.463	0.463	0.000	0.000	0.000	0.000
46	D	51	ALA	0	-0.013	-0.011	3.185	-0.152	1.331	0.143	-0.370	-1.255	0.002
47	D	52	VAL	0	0.022	0.010	3.546	-3.522	-2.657	0.033	-0.254	-0.645	-0.001
48	D	53	LYS	1	0.920	0.972	2.109	4.730	3.782	9.425	-2.355	-6.122	0.014
49	D	54	LYS	1	0.894	0.972	3.519	0.957	1.023	0.015	0.196	-0.276	0.001
50	D	55	LEU	0	0.015	0.015	5.764	0.170	0.170	0.000	0.000	0.000	0.000
51	D	56	SER	0	0.015	-0.013	8.352	0.304	0.304	0.000	0.000	0.000	0.000
52	D	57	ARG	1	0.885	0.956	12.068	0.935	0.935	0.000	0.000	0.000	0.000
53	D	58	PRO	0	0.071	0.030	10.680	0.023	0.023	0.000	0.000	0.000	0.000
54	D	59	PHE	0	0.076	0.027	12.432	-0.047	-0.047	0.000	0.000	0.000	0.000
55	D	60	GLN	0	-0.041	-0.007	15.392	0.076	0.076	0.000	0.000	0.000	0.000
56	D	61	SER	0	0.079	0.031	16.680	0.065	0.065	0.000	0.000	0.000	0.000
57	D	62	ILE	0	0.089	0.041	15.965	-0.141	-0.141	0.000	0.000	0.000	0.000
58	D	63	ILE	0	-0.016	-0.009	13.061	-0.134	-0.134	0.000	0.000	0.000	0.000
59	D	64	HIS	0	-0.074	-0.031	12.031	-0.122	-0.122	0.000	0.000	0.000	0.000
60	D	65	ALA	0	0.014	0.022	11.272	-0.298	-0.298	0.000	0.000	0.000	0.000
61	D	66	LYS	1	0.962	1.002	11.192	1.078	1.078	0.000	0.000	0.000	0.000
62	D	67	ARG	1	0.907	0.971	6.948	2.156	2.156	0.000	0.000	0.000	0.000
63	D	68	THR	0	0.028	-0.014	6.686	-0.727	-0.727	0.000	0.000	0.000	0.000
64	D	69	TYR	0	-0.015	-0.002	7.260	-0.478	-0.478	0.000	0.000	0.000	0.000
65	D	70	ARG	1	0.922	0.960	5.322	2.313	2.313	0.000	0.000	0.000	0.000
66	D	71	GLU	-1	-0.903	-0.958	2.458	-8.796	-7.560	1.073	-0.464	-1.844	-0.001
67	D	72	LEU	0	0.006	0.005	3.097	-2.797	-1.410	0.110	-0.749	-0.749	-0.008
68	D	73	ARG	1	0.910	0.950	5.875	2.021	2.021	0.000	0.000	0.000	0.000
69	D	74	LEU	0	-0.069	-0.019	3.137	-0.116	0.613	0.085	-0.132	-0.682	0.000
70	D	75	LEU	0	0.008	0.001	1.981	-1.589	-0.806	4.513	-1.138	-4.158	-0.001
71	D	76	LYS	1	0.768	0.891	4.889	2.148	2.204	-0.001	-0.006	-0.050	0.000
72	D	77	HIS	0	-0.062	-0.022	8.169	0.176	0.176	0.000	0.000	0.000	0.000
73	D	78	MET	0	-0.048	-0.006	6.114	0.199	0.199	0.000	0.000	0.000	0.000
74	D	79	LYS	1	0.975	1.000	8.239	0.468	0.468	0.000	0.000	0.000	0.000
75	D	80	HIS	0	0.053	0.024	10.107	0.119	0.119	0.000	0.000	0.000	0.000
76	D	81	GLU	-1	-0.913	-0.971	9.899	1.253	1.253	0.000	0.000	0.000	0.000
77	D	82	ASN	0	0.073	0.031	9.659	0.181	0.181	0.000	0.000	0.000	0.000
78	D	83	VAL	0	-0.061	-0.009	5.817	0.247	0.247	0.000	0.000	0.000	0.000
79	D	84	ILE	0	-0.074	-0.014	2.390	-4.884	-1.753	2.500	-1.284	-4.346	0.011
80	D	85	GLY	0	0.068	0.040	5.074	-0.220	-0.059	-0.001	-0.007	-0.153	0.000
81	D	86	LEU	0	-0.075	-0.039	4.934	-0.818	-0.818	0.000	0.000	0.000	0.000
82	D	87	LEU	0	0.012	-0.002	7.418	0.426	0.426	0.000	0.000	0.000	0.000
83	D	88	ASP	-1	-0.823	-0.901	8.163	-0.897	-0.897	0.000	0.000	0.000	0.000
84	D	89	VAL	0	-0.007	0.028	7.391	-0.748	-0.748	0.000	0.000	0.000	0.000
85	D	90	PHE	0	0.001	0.001	8.620	0.407	0.407	0.000	0.000	0.000	0.000
86	D	91	THR	0	-0.029	-0.052	10.632	-0.187	-0.187	0.000	0.000	0.000	0.000
87	D	92	PRO	0	-0.012	0.001	13.102	0.089	0.089	0.000	0.000	0.000	0.000
88	D	93	ALA	0	-0.018	0.026	16.210	0.100	0.100	0.000	0.000	0.000	0.000
89	D	94	ARG	1	0.917	0.969	18.247	0.482	0.482	0.000	0.000	0.000	0.000
90	D	95	SER	0	0.006	0.007	21.066	-0.003	-0.003	0.000	0.000	0.000	0.000
91	D	96	LEU	0	0.057	0.022	18.854	-0.070	-0.070	0.000	0.000	0.000	0.000
92	D	97	GLU	-1	-0.931	-0.979	20.340	-0.694	-0.694	0.000	0.000	0.000	0.000
93	D	98	GLU	-1	-0.970	-0.971	20.749	-0.648	-0.648	0.000	0.000	0.000	0.000
94	D	99	PHE	0	0.000	-0.008	12.475	-0.068	-0.068	0.000	0.000	0.000	0.000
95	D	100	ASN	0	-0.099	-0.083	15.816	-0.009	-0.009	0.000	0.000	0.000	0.000
96	D	101	ASP	-1	-0.890	-0.935	12.039	-1.388	-1.388	0.000	0.000	0.000	0.000
97	D	102	VAL	0	0.001	0.002	7.265	0.139	0.139	0.000	0.000	0.000	0.000
98	D	103	TYR	0	0.001	0.001	6.619	-0.404	-0.404	0.000	0.000	0.000	0.000
99	D	104	LEU	0	0.031	0.009	2.552	-1.796	-0.306	1.331	-0.515	-2.307	-0.003
100	D	105	VAL	0	0.030	0.016	3.279	-2.174	-1.171	0.056	-0.459	-0.600	-0.004
101	D	106	THR	0	0.030	0.005	2.666	-7.735	-3.489	1.221	-1.771	-3.696	-0.018
102	D	107	HIS	0	0.046	0.017	4.464	0.303	0.733	-0.001	-0.048	-0.381	0.000
103	D	108	LEU	0	-0.060	-0.031	2.479	-11.322	-6.285	3.543	-2.833	-5.747	0.002
104	D	109	MET	0	-0.007	-0.006	1.888	-8.124	-15.177	18.472	-4.126	-7.293	0.037
105	D	110	GLY	0	-0.036	-0.012	2.289	-12.388	-11.741	3.564	-0.656	-3.555	0.024
106	D	111	ALA	0	-0.035	-0.014	2.844	-6.355	-3.370	2.246	-1.218	-4.013	0.001
107	D	112	ASP	-1	-0.781	-0.900	2.161	-3.032	-1.301	2.125	-0.486	-3.369	-0.016
108	D	113	LEU	0	0.048	0.027	3.599	0.490	0.689	0.025	0.003	-0.227	0.000
109	D	114	ASN	0	-0.057	-0.025	6.422	0.170	0.170	0.000	0.000	0.000	0.000
110	D	115	ASN	0	0.000	-0.025	5.767	-0.293	-0.293	0.000	0.000	0.000	0.000
111	D	116	ILE	0	-0.002	0.007	7.753	0.122	0.122	0.000	0.000	0.000	0.000
112	D	117	VAL	0	0.015	0.005	10.313	-0.075	-0.075	0.000	0.000	0.000	0.000
113	D	118	LYS	1	0.914	0.987	9.753	-0.874	-0.874	0.000	0.000	0.000	0.000
114	D	119	CYS	0	-0.117	-0.063	12.041	-0.074	-0.074	0.000	0.000	0.000	0.000
115	D	120	GLN	0	0.017	-0.004	14.024	0.199	0.199	0.000	0.000	0.000	0.000
116	D	121	LYS	1	0.933	0.978	15.720	-0.717	-0.717	0.000	0.000	0.000	0.000
117	D	122	LEU	0	0.030	0.023	13.860	0.054	0.054	0.000	0.000	0.000	0.000
118	D	123	THR	0	0.020	0.023	18.258	-0.069	-0.069	0.000	0.000	0.000	0.000
119	D	124	ASP	-1	-0.752	-0.862	20.089	0.601	0.601	0.000	0.000	0.000	0.000
120	D	125	ASP	-1	-0.863	-0.926	21.379	0.823	0.823	0.000	0.000	0.000	0.000
121	D	126	HIS	0	0.057	0.019	16.089	-0.011	-0.011	0.000	0.000	0.000	0.000
122	D	127	VAL	0	-0.032	-0.013	16.538	0.111	0.111	0.000	0.000	0.000	0.000
123	D	128	GLN	0	-0.029	-0.014	17.054	-0.008	-0.008	0.000	0.000	0.000	0.000
124	D	129	PHE	0	0.022	0.018	14.392	-0.058	-0.058	0.000	0.000	0.000	0.000
125	D	130	LEU	0	0.019	-0.007	11.176	0.041	0.041	0.000	0.000	0.000	0.000
126	D	131	ILE	0	-0.027	-0.031	13.587	0.038	0.038	0.000	0.000	0.000	0.000
127	D	132	TYR	0	0.027	0.036	15.809	-0.058	-0.058	0.000	0.000	0.000	0.000
128	D	133	GLN	0	0.041	0.026	12.329	0.068	0.068	0.000	0.000	0.000	0.000
129	D	134	ILE	0	-0.052	-0.010	11.570	-0.053	-0.053	0.000	0.000	0.000	0.000
130	D	135	LEU	0	0.001	-0.020	12.890	-0.110	-0.110	0.000	0.000	0.000	0.000
131	D	136	ARG	1	0.972	1.002	14.937	-1.071	-1.071	0.000	0.000	0.000	0.000
132	D	137	GLY	0	-0.032	-0.042	11.316	-0.127	-0.127	0.000	0.000	0.000	0.000
133	D	138	LEU	0	-0.012	-0.006	10.442	-0.134	-0.134	0.000	0.000	0.000	0.000
134	D	139	LYS	1	0.817	0.912	11.776	-0.481	-0.481	0.000	0.000	0.000	0.000
135	D	140	TYR	0	0.035	0.013	10.258	-0.082	-0.082	0.000	0.000	0.000	0.000
136	D	141	ILE	0	-0.042	-0.034	6.489	-0.155	-0.155	0.000	0.000	0.000	0.000
137	D	142	HIS	0	-0.063	-0.041	9.738	-0.183	-0.183	0.000	0.000	0.000	0.000
138	D	143	SER	0	-0.025	0.008	12.690	-0.030	-0.030	0.000	0.000	0.000	0.000
139	D	144	ALA	0	-0.051	-0.010	10.763	-0.042	-0.042	0.000	0.000	0.000	0.000
140	D	145	ASP	-1	-0.907	-0.958	12.829	-0.617	-0.617	0.000	0.000	0.000	0.000
141	D	146	ILE	0	-0.095	-0.039	6.696	-0.229	-0.229	0.000	0.000	0.000	0.000
142	D	147	ILE	0	-0.003	-0.001	9.871	0.195	0.195	0.000	0.000	0.000	0.000
143	D	148	HIS	0	-0.041	-0.037	6.001	-1.006	-1.006	0.000	0.000	0.000	0.000
144	D	149	ARG	1	0.818	0.901	8.287	0.994	0.994	0.000	0.000	0.000	0.000
145	D	150	ASP	-1	-0.931	-0.983	8.873	-0.564	-0.564	0.000	0.000	0.000	0.000
146	D	151	LEU	0	0.054	0.041	9.417	0.086	0.086	0.000	0.000	0.000	0.000
147	D	152	LYS	1	0.894	0.933	9.426	0.344	0.344	0.000	0.000	0.000	0.000
148	D	153	PRO	0	0.059	0.021	8.398	0.148	0.148	0.000	0.000	0.000	0.000
149	D	154	SER	0	0.033	0.010	5.148	0.186	0.186	0.000	0.000	0.000	0.000
150	D	155	ASN	0	-0.064	0.011	4.617	-0.969	-0.752	-0.001	-0.010	-0.206	0.000
151	D	156	LEU	0	-0.012	0.000	5.144	0.986	0.986	0.000	0.000	0.000	0.000
152	D	157	ALA	0	0.033	0.027	2.464	-3.031	-1.194	1.050	-0.749	-2.138	0.005
153	D	158	VAL	0	0.004	-0.014	3.348	-0.651	-0.482	0.025	0.203	-0.397	-0.001
154	D	159	ASN	0	0.012	0.009	5.873	1.940	1.940	0.000	0.000	0.000	0.000
155	D	160	GLU	-1	-0.998	-1.008	8.079	1.717	1.717	0.000	0.000	0.000	0.000
156	D	161	ASP	-1	-0.955	-0.981	11.519	1.705	1.705	0.000	0.000	0.000	0.000
157	D	162	CYS	0	-0.037	-0.014	11.349	-0.233	-0.233	0.000	0.000	0.000	0.000
158	D	163	GLU	-1	-0.886	-0.912	9.405	2.561	2.561	0.000	0.000	0.000	0.000
159	D	164	LEU	0	-0.022	-0.034	7.941	0.862	0.862	0.000	0.000	0.000	0.000
160	D	165	LYS	1	0.818	0.923	4.704	-3.292	-3.083	-0.001	-0.005	-0.204	0.000
161	D	166	ILE	0	-0.019	-0.012	6.215	0.247	0.247	0.000	0.000	0.000	0.000
162	D	167	LEU	0	-0.008	-0.015	2.696	-4.062	1.009	1.248	-1.438	-4.882	0.011
163	D	168	ASP	-1	-0.884	-0.961	1.924	-10.297	-8.783	5.879	-3.334	-4.059	0.021
164	D	169	PHE	0	0.003	0.011	2.737	-3.780	-3.363	0.928	1.619	-2.964	-0.009
165	D	170	GLY	0	-0.002	0.000	2.903	-4.705	-3.090	0.278	-0.765	-1.127	-0.009
166	D	171	LEU	0	-0.017	0.000	4.169	-1.267	-1.004	0.000	-0.036	-0.227	0.000
167	D	172	ALA	0	-0.047	-0.023	6.590	0.492	0.492	0.000	0.000	0.000	0.000
168	D	173	ARG	1	0.933	0.947	8.999	1.305	1.305	0.000	0.000	0.000	0.000
169	D	174	HIS	0	-0.026	-0.003	9.384	-0.065	-0.065	0.000	0.000	0.000	0.000
170	D	175	THR	0	-0.026	-0.027	12.560	0.015	0.015	0.000	0.000	0.000	0.000
171	D	176	ASP	-1	-0.874	-0.940	14.781	-0.601	-0.601	0.000	0.000	0.000	0.000
172	D	177	ASP	-1	-0.920	-0.975	18.553	-0.530	-0.530	0.000	0.000	0.000	0.000
173	D	178	GLU	-1	-0.915	-0.943	14.120	-0.736	-0.736	0.000	0.000	0.000	0.000
174	D	179	MET	0	-0.078	-0.076	15.787	0.000	0.000	0.000	0.000	0.000	0.000
175	D	180	THR	0	0.025	0.021	17.947	0.032	0.032	0.000	0.000	0.000	0.000
176	D	181	GLY	0	-0.009	0.002	21.713	0.035	0.035	0.000	0.000	0.000	0.000
177	D	182	TYR	0	-0.088	-0.066	20.284	0.033	0.033	0.000	0.000	0.000	0.000
178	D	183	VAL	0	0.021	0.059	17.377	0.023	0.023	0.000	0.000	0.000	0.000
179	D	184	ALA	0	0.043	0.029	14.593	0.001	0.001	0.000	0.000	0.000	0.000
180	D	185	THR	0	-0.011	-0.019	12.914	0.045	0.045	0.000	0.000	0.000	0.000
181	D	186	ARG	1	0.863	0.936	15.450	0.278	0.278	0.000	0.000	0.000	0.000
182	D	187	TRP	0	-0.059	-0.022	15.128	0.013	0.013	0.000	0.000	0.000	0.000
183	D	188	TYR	0	-0.027	-0.080	13.311	0.004	0.004	0.000	0.000	0.000	0.000
184	D	189	ARG	1	0.936	0.977	13.123	0.476	0.476	0.000	0.000	0.000	0.000
185	D	190	ALA	0	0.016	0.008	16.681	0.022	0.022	0.000	0.000	0.000	0.000
186	D	191	PRO	0	0.023	-0.002	18.958	-0.046	-0.046	0.000	0.000	0.000	0.000
187	D	192	GLU	-1	-0.787	-0.913	19.596	-0.230	-0.230	0.000	0.000	0.000	0.000
188	D	193	ILE	0	-0.020	-0.003	15.049	-0.037	-0.037	0.000	0.000	0.000	0.000
189	D	194	MET	0	-0.104	-0.042	18.500	-0.055	-0.055	0.000	0.000	0.000	0.000
190	D	195	LEU	0	-0.068	-0.042	19.989	-0.022	-0.022	0.000	0.000	0.000	0.000
191	D	196	ASN	0	-0.022	-0.013	18.604	0.015	0.015	0.000	0.000	0.000	0.000
192	D	197	TRP	0	0.018	0.036	22.319	0.013	0.013	0.000	0.000	0.000	0.000
193	D	198	MET	0	-0.010	-0.016	22.751	-0.001	-0.001	0.000	0.000	0.000	0.000
194	D	199	HIS	0	0.001	-0.002	20.613	-0.029	-0.029	0.000	0.000	0.000	0.000
195	D	200	TYR	0	0.026	0.018	13.936	-0.013	-0.013	0.000	0.000	0.000	0.000
196	D	201	ASN	0	0.025	0.016	18.131	-0.002	-0.002	0.000	0.000	0.000	0.000
197	D	202	GLN	0	0.141	0.042	14.465	-0.098	-0.098	0.000	0.000	0.000	0.000
198	D	203	THR	0	0.023	0.008	14.978	0.033	0.033	0.000	0.000	0.000	0.000
199	D	204	VAL	0	-0.061	-0.034	13.639	0.060	0.060	0.000	0.000	0.000	0.000
200	D	205	ASP	-1	-0.661	-0.832	10.758	-0.229	-0.229	0.000	0.000	0.000	0.000
201	D	206	ILE	0	0.001	0.005	13.799	0.107	0.107	0.000	0.000	0.000	0.000
202	D	207	TRP	0	-0.008	0.011	16.938	0.054	0.054	0.000	0.000	0.000	0.000
203	D	208	SER	0	-0.013	-0.003	14.256	0.004	0.004	0.000	0.000	0.000	0.000
204	D	209	VAL	0	0.045	0.023	14.768	0.052	0.052	0.000	0.000	0.000	0.000
205	D	210	GLY	0	0.036	0.020	16.647	0.052	0.052	0.000	0.000	0.000	0.000
206	D	211	CYS	0	-0.048	-0.026	16.890	0.010	0.010	0.000	0.000	0.000	0.000
207	D	212	ILE	0	-0.015	-0.003	11.613	0.005	0.005	0.000	0.000	0.000	0.000
208	D	213	MET	0	0.021	0.018	14.916	0.030	0.030	0.000	0.000	0.000	0.000
209	D	214	ALA	0	-0.005	-0.013	17.514	0.008	0.008	0.000	0.000	0.000	0.000
210	D	215	GLU	-1	-0.854	-0.864	13.665	0.320	0.320	0.000	0.000	0.000	0.000
211	D	216	LEU	0	-0.023	-0.008	12.615	0.031	0.031	0.000	0.000	0.000	0.000
212	D	217	LEU	0	-0.038	-0.007	16.353	0.013	0.013	0.000	0.000	0.000	0.000
213	D	218	THR	0	-0.098	-0.053	20.121	-0.020	-0.020	0.000	0.000	0.000	0.000
214	D	219	GLY	0	0.036	0.027	17.610	0.002	0.002	0.000	0.000	0.000	0.000
215	D	220	ARG	1	0.893	0.940	18.285	-0.288	-0.288	0.000	0.000	0.000	0.000
216	D	221	THR	0	0.015	0.020	15.816	-0.002	-0.002	0.000	0.000	0.000	0.000
217	D	222	LEU	0	-0.013	0.000	17.896	-0.014	-0.014	0.000	0.000	0.000	0.000
218	D	223	PHE	0	0.004	-0.009	19.777	-0.017	-0.017	0.000	0.000	0.000	0.000
219	D	224	PRO	0	0.004	-0.003	19.496	-0.030	-0.030	0.000	0.000	0.000	0.000
220	D	225	GLY	0	0.023	0.011	20.455	-0.001	-0.001	0.000	0.000	0.000	0.000
221	D	226	THR	0	0.009	0.008	21.614	0.000	0.000	0.000	0.000	0.000	0.000
222	D	227	ASP	-1	-0.814	-0.922	23.364	-0.163	-0.163	0.000	0.000	0.000	0.000
223	D	228	HIS	0	0.046	0.008	20.353	0.039	0.039	0.000	0.000	0.000	0.000
224	D	229	ILE	0	-0.015	-0.010	24.889	0.018	0.018	0.000	0.000	0.000	0.000
225	D	230	ASP	-1	-0.925	-0.951	26.204	-0.038	-0.038	0.000	0.000	0.000	0.000
226	D	231	GLN	0	0.033	0.003	20.834	0.023	0.023	0.000	0.000	0.000	0.000
227	D	232	LEU	0	-0.002	0.002	24.869	0.023	0.023	0.000	0.000	0.000	0.000
228	D	233	LYS	1	0.926	0.961	26.878	0.090	0.090	0.000	0.000	0.000	0.000
229	D	234	LEU	0	-0.021	-0.008	23.775	0.020	0.020	0.000	0.000	0.000	0.000
230	D	235	ILE	0	0.022	0.028	22.838	0.021	0.021	0.000	0.000	0.000	0.000
231	D	236	LEU	0	-0.042	-0.030	26.579	0.017	0.017	0.000	0.000	0.000	0.000
232	D	237	ARG	1	0.921	0.969	29.559	-0.001	-0.001	0.000	0.000	0.000	0.000
233	D	238	LEU	0	-0.005	0.013	25.563	0.011	0.011	0.000	0.000	0.000	0.000
234	D	239	VAL	0	-0.003	-0.024	26.862	0.010	0.010	0.000	0.000	0.000	0.000
235	D	240	GLY	0	0.002	0.007	30.055	-0.005	-0.005	0.000	0.000	0.000	0.000
236	D	241	THR	0	-0.009	0.000	31.610	-0.010	-0.010	0.000	0.000	0.000	0.000
237	D	242	PRO	0	0.024	0.001	30.902	0.007	0.007	0.000	0.000	0.000	0.000
238	D	243	GLY	0	0.040	0.028	32.669	0.004	0.004	0.000	0.000	0.000	0.000
239	D	244	ALA	0	-0.024	-0.023	35.350	-0.011	-0.011	0.000	0.000	0.000	0.000
240	D	245	GLU	-1	-0.914	-0.976	33.270	-0.070	-0.070	0.000	0.000	0.000	0.000
241	D	246	LEU	0	0.026	0.026	28.090	-0.012	-0.012	0.000	0.000	0.000	0.000
242	D	247	LEU	0	0.047	0.018	31.083	-0.018	-0.018	0.000	0.000	0.000	0.000
243	D	248	LYS	1	0.861	0.928	32.638	0.101	0.101	0.000	0.000	0.000	0.000
244	D	249	LYS	1	0.899	0.965	29.375	0.084	0.084	0.000	0.000	0.000	0.000
245	D	250	ILE	0	-0.017	0.023	27.102	-0.019	-0.019	0.000	0.000	0.000	0.000
246	D	251	SER	0	-0.049	-0.031	29.277	0.001	0.001	0.000	0.000	0.000	0.000
247	D	252	SER	0	0.055	-0.003	27.834	-0.013	-0.013	0.000	0.000	0.000	0.000
248	D	253	GLU	-1	-0.934	-0.987	30.517	-0.183	-0.183	0.000	0.000	0.000	0.000
249	D	254	SER	0	-0.006	0.022	27.275	0.012	0.012	0.000	0.000	0.000	0.000
250	D	255	ALA	0	0.073	0.032	27.940	0.005	0.005	0.000	0.000	0.000	0.000
251	D	256	ARG	1	0.849	0.963	29.929	0.176	0.176	0.000	0.000	0.000	0.000
252	D	257	ASN	0	0.011	-0.014	32.362	0.005	0.005	0.000	0.000	0.000	0.000
253	D	258	TYR	0	-0.022	-0.016	31.356	0.017	0.017	0.000	0.000	0.000	0.000
254	D	259	ILE	0	0.014	0.017	30.005	0.013	0.013	0.000	0.000	0.000	0.000
255	D	260	GLN	0	-0.034	-0.015	34.049	0.008	0.008	0.000	0.000	0.000	0.000
256	D	261	SER	0	-0.041	-0.037	37.710	0.008	0.008	0.000	0.000	0.000	0.000
257	D	262	LEU	0	0.013	0.025	32.975	-0.003	-0.003	0.000	0.000	0.000	0.000
258	D	263	THR	0	-0.026	-0.012	37.550	0.001	0.001	0.000	0.000	0.000	0.000
259	D	264	GLN	0	-0.008	0.008	37.715	0.008	0.008	0.000	0.000	0.000	0.000
260	D	265	MET	0	-0.015	-0.011	32.876	0.011	0.011	0.000	0.000	0.000	0.000
261	D	266	PRO	0	-0.017	0.001	36.394	-0.004	-0.004	0.000	0.000	0.000	0.000
262	D	267	LYS	1	0.863	0.933	31.394	-0.104	-0.104	0.000	0.000	0.000	0.000
263	D	268	MET	0	-0.034	-0.006	31.314	0.006	0.006	0.000	0.000	0.000	0.000
264	D	269	ASN	0	0.002	-0.023	32.523	0.003	0.003	0.000	0.000	0.000	0.000
265	D	270	PHE	0	0.056	0.022	25.917	0.007	0.007	0.000	0.000	0.000	0.000
266	D	271	ALA	0	0.039	0.021	29.189	0.020	0.020	0.000	0.000	0.000	0.000
267	D	272	ASN	0	-0.061	-0.017	31.659	0.015	0.015	0.000	0.000	0.000	0.000
268	D	273	VAL	0	-0.025	-0.014	26.699	0.004	0.004	0.000	0.000	0.000	0.000
269	D	274	PHE	0	-0.041	-0.019	22.979	0.010	0.010	0.000	0.000	0.000	0.000
270	D	275	ILE	0	0.002	-0.002	27.202	0.010	0.010	0.000	0.000	0.000	0.000
271	D	276	GLY	0	-0.024	-0.005	28.227	0.015	0.015	0.000	0.000	0.000	0.000
272	D	277	ALA	0	0.028	0.029	25.377	0.032	0.032	0.000	0.000	0.000	0.000
273	D	278	ASN	0	0.077	0.050	25.981	-0.070	-0.070	0.000	0.000	0.000	0.000
274	D	279	PRO	0	0.005	-0.014	27.521	-0.003	-0.003	0.000	0.000	0.000	0.000
275	D	280	LEU	0	-0.002	0.015	27.461	-0.024	-0.024	0.000	0.000	0.000	0.000
276	D	281	ALA	0	0.055	0.023	23.474	-0.007	-0.007	0.000	0.000	0.000	0.000
277	D	282	VAL	0	-0.065	-0.033	25.313	-0.022	-0.022	0.000	0.000	0.000	0.000
278	D	283	ASP	-1	-0.903	-0.958	27.267	0.195	0.195	0.000	0.000	0.000	0.000
279	D	284	LEU	0	0.050	0.018	22.190	-0.028	-0.028	0.000	0.000	0.000	0.000
280	D	285	LEU	0	0.008	-0.001	21.254	-0.025	-0.025	0.000	0.000	0.000	0.000
281	D	286	GLU	-1	-0.852	-0.911	24.645	0.110	0.110	0.000	0.000	0.000	0.000
282	D	287	LYS	1	0.908	0.963	25.791	-0.171	-0.171	0.000	0.000	0.000	0.000
283	D	288	MET	0	-0.027	0.000	19.783	-0.029	-0.029	0.000	0.000	0.000	0.000
284	D	289	LEU	0	-0.025	-0.023	21.734	-0.045	-0.045	0.000	0.000	0.000	0.000
285	D	290	VAL	0	-0.024	-0.001	24.036	-0.011	-0.011	0.000	0.000	0.000	0.000
286	D	291	LEU	0	-0.008	-0.013	24.488	-0.022	-0.022	0.000	0.000	0.000	0.000
287	D	292	ASP	-1	-0.818	-0.945	24.925	-0.113	-0.113	0.000	0.000	0.000	0.000
288	D	293	SER	0	-0.036	-0.004	21.387	0.013	0.013	0.000	0.000	0.000	0.000
289	D	294	ASP	-1	-0.890	-0.928	22.817	-0.131	-0.131	0.000	0.000	0.000	0.000
290	D	295	LYS	1	0.856	0.908	25.310	-0.004	-0.004	0.000	0.000	0.000	0.000
291	D	296	ARG	1	0.785	0.916	19.385	0.075	0.075	0.000	0.000	0.000	0.000
292	D	297	ILE	0	-0.010	0.011	21.237	-0.019	-0.019	0.000	0.000	0.000	0.000
293	D	298	THR	0	0.055	0.011	19.287	-0.005	-0.005	0.000	0.000	0.000	0.000
294	D	299	ALA	0	0.053	0.013	15.467	0.031	0.031	0.000	0.000	0.000	0.000
295	D	300	ALA	0	0.027	0.023	17.531	0.054	0.054	0.000	0.000	0.000	0.000
296	D	301	GLN	0	-0.028	-0.037	20.127	0.007	0.007	0.000	0.000	0.000	0.000
297	D	302	ALA	0	-0.002	-0.012	20.004	0.008	0.008	0.000	0.000	0.000	0.000
298	D	303	LEU	0	0.009	0.013	17.961	0.031	0.031	0.000	0.000	0.000	0.000
299	D	304	ALA	0	0.015	0.029	21.796	0.027	0.027	0.000	0.000	0.000	0.000
300	D	305	HIS	0	-0.059	-0.020	25.245	-0.021	-0.021	0.000	0.000	0.000	0.000
301	D	306	ALA	0	-0.008	-0.020	26.729	0.035	0.035	0.000	0.000	0.000	0.000
302	D	307	TYR	0	-0.103	-0.124	21.127	0.026	0.026	0.000	0.000	0.000	0.000
303	D	308	PHE	0	-0.042	-0.014	19.714	0.058	0.058	0.000	0.000	0.000	0.000
304	D	309	ALA	0	0.023	0.012	24.285	-0.021	-0.021	0.000	0.000	0.000	0.000
305	D	310	GLN	0	-0.063	-0.050	24.449	0.043	0.043	0.000	0.000	0.000	0.000
306	D	311	TYR	0	0.008	-0.002	20.508	0.047	0.047	0.000	0.000	0.000	0.000
307	D	312	HIS	0	-0.027	-0.003	23.021	-0.037	-0.037	0.000	0.000	0.000	0.000
308	D	313	ASP	-1	-0.803	-0.913	23.703	0.434	0.434	0.000	0.000	0.000	0.000
309	D	314	PRO	0	-0.105	-0.044	23.376	0.020	0.020	0.000	0.000	0.000	0.000
310	D	315	ASP	-1	-0.964	-0.977	24.408	0.246	0.246	0.000	0.000	0.000	0.000
311	D	316	ASP	-1	-0.902	-0.954	19.985	0.696	0.696	0.000	0.000	0.000	0.000
312	D	317	GLU	-1	-0.896	-0.948	18.400	0.490	0.490	0.000	0.000	0.000	0.000
313	D	318	PRO	0	-0.015	-0.010	16.286	-0.099	-0.099	0.000	0.000	0.000	0.000
314	D	319	VAL	0	-0.055	-0.036	15.539	0.026	0.026	0.000	0.000	0.000	0.000
315	D	320	ALA	0	0.006	-0.002	12.446	-0.010	-0.010	0.000	0.000	0.000	0.000
316	D	321	ASP	-1	-0.904	-0.940	14.388	-0.312	-0.312	0.000	0.000	0.000	0.000
317	D	322	PRO	0	0.019	0.007	14.175	-0.096	-0.096	0.000	0.000	0.000	0.000
318	D	323	TYR	0	-0.002	-0.008	7.916	-0.150	-0.150	0.000	0.000	0.000	0.000
319	D	324	ASP	-1	-0.852	-0.921	13.126	-0.855	-0.855	0.000	0.000	0.000	0.000
320	D	325	GLN	0	-0.006	-0.008	12.732	-0.150	-0.150	0.000	0.000	0.000	0.000
321	D	326	SER	0	0.003	-0.002	13.720	-0.007	-0.007	0.000	0.000	0.000	0.000
322	D	327	PHE	0	-0.144	-0.104	9.565	-0.012	-0.012	0.000	0.000	0.000	0.000
323	D	328	GLU	-1	-0.935	-0.962	11.554	-1.458	-1.458	0.000	0.000	0.000	0.000
324	D	329	SER	0	-0.028	-0.017	13.914	0.031	0.031	0.000	0.000	0.000	0.000
325	D	330	ARG	1	0.929	0.968	17.524	0.788	0.788	0.000	0.000	0.000	0.000
326	D	331	ASP	-1	-0.879	-0.929	17.082	-1.063	-1.063	0.000	0.000	0.000	0.000
327	D	332	LEU	0	-0.014	-0.018	16.986	0.063	0.063	0.000	0.000	0.000	0.000
328	D	333	LEU	0	-0.005	-0.001	19.934	0.006	0.006	0.000	0.000	0.000	0.000
329	D	334	ILE	0	-0.014	-0.022	18.072	-0.076	-0.076	0.000	0.000	0.000	0.000
330	D	335	ASP	-1	-0.894	-0.947	17.927	-0.961	-0.961	0.000	0.000	0.000	0.000
331	D	336	GLU	-1	-0.848	-0.931	18.980	-0.881	-0.881	0.000	0.000	0.000	0.000
332	D	337	TRP	0	0.006	0.006	13.314	-0.109	-0.109	0.000	0.000	0.000	0.000
333	D	338	LYS	1	0.917	0.973	14.755	1.023	1.023	0.000	0.000	0.000	0.000
334	D	339	SER	0	-0.040	-0.028	15.798	-0.065	-0.065	0.000	0.000	0.000	0.000
335	D	340	LEU	0	0.060	0.033	14.834	-0.003	-0.003	0.000	0.000	0.000	0.000
336	D	341	THR	0	-0.017	-0.026	11.062	-0.210	-0.210	0.000	0.000	0.000	0.000
337	D	342	TYR	0	-0.021	-0.015	13.088	-0.085	-0.085	0.000	0.000	0.000	0.000
338	D	343	ASP	-1	-0.860	-0.936	15.448	-0.980	-0.980	0.000	0.000	0.000	0.000
339	D	344	GLU	-1	-0.850	-0.916	10.659	-1.495	-1.495	0.000	0.000	0.000	0.000
340	D	345	VAL	0	-0.054	-0.028	10.902	-0.051	-0.051	0.000	0.000	0.000	0.000
341	D	346	ILE	0	-0.002	0.008	13.026	0.091	0.091	0.000	0.000	0.000	0.000
342	D	347	SER	0	-0.081	-0.030	16.338	0.090	0.090	0.000	0.000	0.000	0.000
343	D	348	PHE	0	-0.021	-0.008	10.668	-0.080	-0.080	0.000	0.000	0.000	0.000
344	D	349	VAL	0	-0.038	-0.019	14.262	0.126	0.126	0.000	0.000	0.000	0.000
345	D	350	PRO	0	-0.053	-0.019	13.630	-0.034	-0.034	0.000	0.000	0.000	0.000
346	D	351	PRO	-1	-0.939	-0.953	11.960	-0.065	-0.065	0.000	0.000	0.000	0.000

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