FMO DATABASE

FMODB ID: XVK1P

Calculation Name: 3HP2-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1h)-one | 2-fluoro-4-[4-(4-fluorophenyl)-1h-pyrazol-3-yl]pyridine

Ligand 3-letter code: P36 | I46

Ligand of Interest (LOI): P36

Structure Source: PDB

PDB ID: 3HP2

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-17

Reference:

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandResidueName	P36
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5764695.160054
FMO2-HF: Nuclear repulsion	5622234.515893
FMO2-HF: Total energy	-142460.644161
FMO2-MP2: Total energy	-142869.643828

3D Structure Molmil

Snapshot

Ligand structure

P36

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.
-80.389	-42.247	58.469	-24.147	-72.472	0.003

Interactive mode: IFIE and PIEDA for fragment #347(A:401:P36)

Summations of interaction energy for fragment #347(A:401:P36)

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.
-80.389	-42.247	58.469	-24.147	-72.472	-0.003

Interaction energy analysis for fragmet #347(A:401:P36)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.020

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	0.855	0.907	15.134	-0.231	-0.231	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.095	0.058	18.262	-0.049	-0.049	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.014	0.015	12.966	0.064	0.064	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.025	-0.019	13.923	-0.044	-0.044	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.979	0.995	15.761	0.109	0.109	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.028	0.006	14.636	0.079	0.079	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.950	-0.975	16.191	-0.273	-0.273	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.003	-0.005	11.525	0.041	0.041	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.024	0.009	10.879	0.033	0.033	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.922	0.971	15.010	0.284	0.284	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.006	0.010	12.025	-0.069	-0.069	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.022	-0.015	15.214	0.067	0.067	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.043	0.032	6.510	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.935	-0.985	12.775	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.007	0.009	9.672	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.020	-0.008	10.908	0.012	0.012	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.866	-0.951	13.371	0.412	0.412	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.852	0.947	11.437	-1.011	-1.011	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.058	-0.038	8.970	0.214	0.214	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.003	-0.006	11.961	-0.192	-0.192	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.020	-0.012	12.157	0.106	0.106	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.004	0.005	9.707	0.149	0.149	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.013	0.009	6.708	-0.226	-0.226	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.015	-0.019	6.605	0.224	0.224	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.013	0.003	2.271	-2.349	-0.694	2.376	-0.989	-3.042	0.010
26	A	31	GLY	0	0.039	0.008	4.539	-0.652	-0.401	0.000	-0.021	-0.230	0.000
27	A	32	SER	0	-0.040	-0.029	6.948	0.274	0.274	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.099	0.063	6.554	-0.431	-0.431	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.061	-0.011	7.516	0.111	0.111	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.036	-0.035	8.812	0.429	0.429	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.038	0.018	7.931	0.272	0.272	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.046	-0.006	7.457	-0.487	-0.487	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.022	0.005	2.364	-1.884	-0.057	1.184	-0.648	-2.363	0.001
34	A	39	CYS	0	-0.034	0.005	5.129	-0.167	-0.013	-0.001	-0.011	-0.142	0.000
35	A	40	ALA	0	0.033	0.030	3.800	0.456	0.681	0.000	-0.033	-0.192	0.000
36	A	41	ALA	0	0.004	-0.002	5.700	-0.783	-0.783	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.029	-0.018	9.206	0.610	0.610	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.768	-0.888	10.159	1.253	1.253	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.039	-0.056	12.058	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.897	0.961	14.148	-0.818	-0.818	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.004	-0.004	12.450	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.015	0.000	15.135	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.015	0.016	10.103	0.111	0.111	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.949	0.969	7.644	-3.044	-3.044	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.025	0.018	6.028	0.776	0.776	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.005	0.003	2.547	-2.966	-1.578	2.786	-1.118	-3.056	0.005
47	A	52	VAL	0	0.012	-0.006	2.842	-4.317	-2.111	0.568	-1.049	-1.725	-0.012
48	A	53	LYS	1	0.862	0.930	2.596	-0.578	2.435	2.225	-1.532	-3.706	0.015
49	A	54	LYS	1	0.846	0.920	4.172	-0.181	0.083	0.008	-0.057	-0.215	0.001
50	A	55	LEU	0	0.005	-0.008	6.573	-0.195	-0.195	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.013	-0.010	9.403	0.086	0.086	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.920	0.950	12.798	0.559	0.559	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.076	0.054	11.976	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.067	0.010	13.939	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.026	-0.001	17.436	0.045	0.045	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.002	-0.016	19.120	0.027	0.027	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.078	0.036	19.127	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.001	0.007	16.990	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.079	-0.045	15.064	-0.082	-0.082	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.044	0.048	14.199	-0.067	-0.067	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.839	0.919	14.832	0.522	0.522	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.882	0.943	11.455	1.166	1.166	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.001	-0.008	10.277	-0.173	-0.173	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.007	0.015	10.096	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.817	0.880	10.674	0.987	0.987	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.823	-0.914	4.264	-3.123	-2.941	0.000	-0.019	-0.164	0.000
67	A	72	LEU	0	-0.008	0.004	6.688	-0.220	-0.220	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.890	0.941	8.261	0.521	0.521	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.002	0.000	7.975	0.139	0.139	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.001	-0.001	2.720	-1.014	0.025	0.598	-0.278	-1.360	-0.003
71	A	76	LYS	1	0.750	0.845	6.254	0.736	0.736	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.060	-0.021	9.256	0.195	0.195	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.093	-0.031	7.829	0.183	0.183	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.937	0.966	9.428	-0.126	-0.126	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.094	0.042	11.366	0.042	0.042	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.836	-0.910	11.333	1.580	1.580	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.009	0.000	10.364	0.287	0.287	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.029	-0.020	8.078	-0.301	-0.301	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.058	-0.016	2.958	-1.712	-0.063	1.819	-0.627	-2.842	0.002
80	A	85	GLY	0	0.099	0.054	5.868	-1.261	-1.261	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.064	-0.027	3.104	0.318	0.829	0.050	-0.113	-0.448	-0.001
82	A	87	LEU	0	0.006	0.001	5.711	0.147	0.147	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.873	-0.921	6.259	0.315	0.315	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.009	0.021	5.796	-0.447	-0.447	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.019	-0.008	7.486	0.134	0.134	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.011	-0.021	10.058	-0.091	-0.091	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.013	-0.008	12.812	0.052	0.052	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.033	0.009	15.545	0.018	0.018	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.947	0.945	17.824	0.010	0.010	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.017	-0.006	20.533	0.006	0.006	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.083	0.038	19.376	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.926	-0.971	20.627	-0.169	-0.169	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.927	-0.958	20.172	-0.118	-0.118	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.061	-0.008	12.896	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.057	-0.058	16.779	-0.055	-0.055	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.898	-0.935	12.478	-0.452	-0.452	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.013	-0.002	7.503	0.059	0.059	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.020	0.012	6.613	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.012	0.008	2.309	-1.287	-0.397	1.960	-0.863	-1.987	0.004
100	A	105	VAL	0	0.009	0.004	2.473	-2.861	-1.527	1.868	-1.119	-2.082	-0.015
101	A	106	THR	0	0.016	0.002	2.845	-2.308	-1.188	5.660	-1.347	-5.433	0.007
102	A	107	HIS	0	0.053	0.020	4.537	-0.159	0.381	0.004	-0.162	-0.381	0.000
103	A	108	LEU	0	-0.045	-0.036	2.524	-4.701	-2.076	6.776	-3.655	-5.746	-0.024
104	A	109	MET	0	-0.007	0.000	2.385	-5.171	-7.037	7.541	-0.452	-5.224	0.017
105	A	110	GLY	0	0.028	0.002	1.995	-11.032	-11.489	6.529	-2.080	-3.992	0.023
106	A	111	ALA	0	-0.015	-0.004	2.679	-6.634	-3.558	3.309	-1.119	-5.266	-0.005
107	A	112	ASP	-1	-0.846	-0.908	2.520	-13.787	-10.485	1.806	-0.878	-4.230	-0.032
108	A	113	LEU	0	0.059	0.006	4.135	0.998	1.223	0.003	-0.033	-0.196	0.000
109	A	114	ASN	0	-0.126	-0.071	6.174	0.874	0.874	0.000	0.000	0.000	0.000
110	A	115	ASN	0	0.009	-0.014	3.233	-2.020	-0.664	0.093	-0.579	-0.871	-0.004
111	A	116	ILE	0	0.020	0.037	6.714	0.413	0.413	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.003	0.003	9.335	0.176	0.176	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.895	0.958	10.353	1.797	1.797	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.061	-0.045	12.339	0.088	0.088	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.003	0.019	13.213	0.153	0.153	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.902	0.974	15.813	0.075	0.075	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.014	0.003	13.607	0.048	0.048	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.005	0.003	17.977	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.727	-0.864	19.623	0.117	0.117	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.889	-0.930	20.960	0.287	0.287	0.000	0.000	0.000	0.000
121	A	126	HIS	0	-0.002	-0.013	15.599	0.109	0.109	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.037	-0.017	16.076	0.029	0.029	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.015	-0.021	17.521	0.042	0.042	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.052	0.033	14.366	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.001	-0.005	11.344	0.058	0.058	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.022	-0.025	14.046	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.037	-0.039	16.350	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.034	0.005	12.536	0.269	0.269	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.052	-0.013	12.255	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.017	-0.025	14.421	-0.101	-0.101	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.806	0.902	15.557	-0.988	-0.988	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.030	0.007	13.634	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.026	-0.030	14.101	-0.143	-0.143	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.844	0.916	15.827	-0.304	-0.304	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.057	0.046	12.257	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.004	0.014	10.988	-0.085	-0.085	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.102	-0.079	14.569	0.005	0.005	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.042	-0.009	17.827	0.008	0.008	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.001	0.004	15.437	0.014	0.014	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.916	-0.957	17.564	-0.248	-0.248	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.052	-0.006	12.149	-0.082	-0.082	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.028	-0.032	15.895	0.050	0.050	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.007	-0.019	8.544	0.121	0.121	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.865	0.908	13.025	0.649	0.649	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.931	-0.985	11.581	-1.947	-1.947	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.034	0.043	11.307	-0.354	-0.354	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.865	0.941	9.661	2.682	2.682	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.085	0.041	9.401	-0.211	-0.211	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.018	-0.003	5.925	0.242	0.242	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.078	-0.044	5.169	-2.866	-2.690	-0.001	-0.004	-0.171	0.000
151	A	156	LEU	0	-0.009	0.014	6.644	0.758	0.758	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.016	0.009	2.741	-3.949	-2.127	0.799	-0.817	-1.805	0.008
153	A	158	VAL	0	-0.014	-0.027	3.813	0.569	0.915	0.000	-0.044	-0.302	0.000
154	A	159	ASN	0	-0.021	-0.004	4.959	0.459	0.675	-0.001	-0.008	-0.207	0.000
155	A	160	GLU	-1	-0.923	-0.983	7.204	3.279	3.279	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.892	-0.939	10.332	1.523	1.523	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.143	-0.067	10.331	-0.427	-0.427	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.843	-0.901	9.822	2.507	2.507	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.034	-0.025	8.087	0.623	0.623	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.898	0.950	5.547	-5.371	-5.210	-0.001	-0.006	-0.155	0.000
161	A	166	ILE	0	-0.026	-0.019	7.411	-0.321	-0.321	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.032	-0.027	2.278	-3.803	-0.723	2.942	-1.106	-4.916	0.000
163	A	168	ASP	-1	-0.824	-0.926	3.235	-7.334	-5.821	0.069	-0.600	-0.981	-0.004
164	A	169	PHE	0	-0.078	-0.020	4.029	1.070	1.311	-0.001	-0.016	-0.225	0.000
165	A	170	GLY	0	0.048	0.030	3.775	-2.928	-2.272	0.006	-0.174	-0.488	-0.001
166	A	171	LEU	0	-0.083	-0.048	2.028	-2.939	-1.157	4.790	-1.514	-5.058	0.006
167	A	172	ALA	0	-0.007	0.015	4.729	1.354	1.483	-0.001	-0.018	-0.110	0.000
168	A	173	ARG	1	0.888	0.935	2.504	1.226	2.632	2.707	-1.046	-3.068	-0.001
169	A	174	HIS	0	-0.082	-0.058	4.772	0.291	0.396	-0.001	-0.012	-0.093	0.000
170	A	175	THR	0	-0.001	-0.010	6.981	0.115	0.115	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.914	-0.957	9.118	-0.563	-0.563	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.890	-0.913	11.313	-0.746	-0.746	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.845	-0.913	6.665	-2.145	-2.145	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.006	-0.002	8.743	0.029	0.029	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.108	-0.080	7.435	-0.055	-0.055	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.017	0.005	8.394	-0.450	-0.450	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.002	0.009	8.515	0.280	0.280	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.028	0.007	10.779	0.067	0.067	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.007	-0.026	13.132	-0.104	-0.104	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.059	0.021	14.020	-0.026	-0.026	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.833	0.914	15.548	0.897	0.897	0.000	0.000	0.000	0.000
182	A	187	TRP	0	0.002	-0.004	15.598	0.045	0.045	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.012	-0.030	14.389	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.903	0.969	15.682	1.147	1.147	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.051	0.027	20.092	0.052	0.052	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.003	0.012	23.156	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.745	-0.860	24.874	-0.417	-0.417	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.002	-0.004	20.032	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.069	-0.019	21.825	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.034	-0.025	26.028	0.018	0.018	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.062	-0.012	26.226	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.010	-0.001	27.311	0.011	0.011	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.026	-0.012	23.777	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.048	-0.011	25.846	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.008	0.032	19.736	0.000	0.000	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.108	0.065	23.447	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.108	0.019	19.378	-0.060	-0.060	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.012	-0.010	20.062	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.070	-0.034	18.527	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.710	-0.838	16.046	-0.776	-0.776	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.001	0.005	18.052	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.017	-0.003	20.716	0.038	0.038	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.014	-0.017	15.966	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.011	0.011	15.923	-0.048	-0.048	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.062	0.033	17.291	0.037	0.037	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.100	-0.054	18.035	0.018	0.018	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.004	0.003	12.315	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.020	0.019	15.752	0.033	0.033	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.002	-0.002	17.969	0.040	0.040	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.826	-0.888	14.712	-0.925	-0.925	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.008	0.004	12.875	0.009	0.009	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.028	0.020	16.678	0.058	0.058	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.110	-0.062	20.114	0.015	0.015	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.011	0.006	17.698	0.026	0.026	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.885	0.940	18.448	0.293	0.293	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.009	0.012	16.801	0.022	0.022	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.009	0.019	18.883	0.053	0.053	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.001	-0.018	20.956	0.050	0.050	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.028	0.012	20.571	-0.059	-0.059	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.029	0.019	21.629	0.032	0.032	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.041	-0.046	22.423	-0.077	-0.077	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.871	-0.935	24.601	-0.529	-0.529	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.079	0.006	22.194	0.001	0.001	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.018	0.001	26.150	0.024	0.024	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.830	-0.907	26.776	-0.456	-0.456	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.023	0.008	21.827	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.000	-0.008	25.909	0.019	0.019	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.936	0.965	28.520	0.359	0.359	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.039	-0.010	25.030	0.036	0.036	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.020	0.015	24.262	0.024	0.024	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.008	-0.006	27.652	0.028	0.028	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.902	0.976	28.408	0.350	0.350	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.009	0.011	26.422	0.020	0.020	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.003	-0.013	28.024	0.025	0.025	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.009	0.020	31.152	0.017	0.017	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.014	0.013	33.582	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.020	-0.019	34.649	0.011	0.011	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.059	0.049	36.623	0.010	0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.020	-0.009	39.217	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.947	-0.981	37.805	-0.143	-0.143	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.046	0.026	32.727	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.009	-0.007	36.474	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.906	0.951	38.671	0.135	0.135	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.750	0.815	33.653	0.200	0.200	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.035	0.005	34.198	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.002	0.000	35.218	0.008	0.008	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.019	0.000	34.806	0.013	0.013	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.751	-0.871	36.776	-0.201	-0.201	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.029	-0.006	36.527	0.003	0.003	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.031	0.012	34.277	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.863	0.916	36.022	0.211	0.211	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.035	0.018	38.759	0.013	0.013	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.019	0.019	33.587	0.007	0.007	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.028	-0.002	33.929	0.003	0.003	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.037	-0.028	37.604	0.003	0.003	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.046	-0.037	40.683	0.015	0.015	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.067	-0.016	35.037	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.020	-0.008	39.432	0.011	0.011	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.048	-0.032	38.832	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.001	-0.017	35.167	0.009	0.009	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.024	0.006	37.752	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.887	0.951	32.479	0.141	0.141	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.043	-0.016	32.241	0.011	0.011	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.001	-0.010	33.545	0.002	0.002	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.072	0.026	26.919	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.017	0.017	30.259	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.030	-0.019	32.486	0.013	0.013	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.024	-0.004	27.580	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.035	-0.023	23.461	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.003	-0.001	27.878	0.023	0.023	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.049	-0.020	28.609	0.015	0.015	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.028	-0.004	25.936	0.021	0.021	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.048	0.013	26.005	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.039	0.002	27.856	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.006	0.004	27.624	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.051	0.026	24.006	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.032	-0.022	25.586	-0.033	-0.033	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.820	-0.851	27.898	-0.045	-0.045	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.038	0.016	22.429	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.027	-0.008	21.713	-0.031	-0.031	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.855	-0.946	25.294	-0.173	-0.173	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.818	0.888	27.933	0.024	0.024	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.039	-0.006	20.464	-0.020	-0.020	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.030	-0.006	22.264	-0.043	-0.043	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.014	0.016	26.083	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.007	0.004	28.577	-0.023	-0.023	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.807	-0.880	29.672	-0.236	-0.236	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.057	0.019	26.346	0.010	0.010	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.857	-0.894	27.972	-0.211	-0.211	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.830	0.911	30.470	0.158	0.158	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.719	0.847	24.254	0.361	0.361	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.017	0.016	25.015	0.006	0.006	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.045	0.005	24.098	-0.022	-0.022	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.077	0.029	19.925	0.017	0.017	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.017	0.005	21.880	0.042	0.042	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.008	-0.011	24.185	0.008	0.008	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.017	-0.017	23.108	0.012	0.012	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.011	-0.003	20.134	0.006	0.006	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.037	0.039	24.066	0.026	0.026	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.102	-0.063	26.057	0.005	0.005	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.034	-0.002	26.965	0.027	0.027	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.094	-0.061	21.015	0.017	0.017	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.001	0.000	19.898	0.010	0.010	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.002	0.008	24.213	0.040	0.040	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.047	-0.013	23.041	-0.038	-0.038	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.028	-0.032	19.685	0.018	0.018	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.104	-0.060	22.919	0.003	0.003	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.808	-0.893	23.871	0.404	0.404	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.078	-0.036	24.341	0.013	0.013	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.970	-0.983	26.102	0.276	0.276	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.921	-0.954	20.643	0.763	0.763	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.789	-0.859	20.339	0.400	0.400	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.012	0.027	18.224	-0.097	-0.097	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.036	-0.033	19.110	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.035	-0.023	15.818	0.050	0.050	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.892	-0.936	17.271	0.146	0.146	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.030	-0.028	17.660	-0.054	-0.054	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.024	0.019	12.623	-0.029	-0.029	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.850	-0.903	17.215	-0.294	-0.294	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.013	-0.015	16.057	-0.117	-0.117	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.036	-0.017	18.019	-0.027	-0.027	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.004	-0.012	13.808	0.013	0.013	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.715	-0.840	15.462	-0.776	-0.776	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.093	-0.029	19.162	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.898	0.949	21.785	0.323	0.323	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.901	-0.945	22.210	-0.427	-0.427	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.007	-0.006	21.093	0.027	0.027	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.013	-0.004	23.608	-0.029	-0.029	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.011	-0.018	20.134	-0.019	-0.019	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.868	-0.943	20.485	-0.315	-0.315	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.891	-0.932	21.633	-0.270	-0.270	0.000	0.000	0.000	0.000
332	A	337	TRP	0	0.001	-0.009	17.296	-0.020	-0.020	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.884	0.971	16.876	0.299	0.299	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.032	0.006	17.080	0.009	0.009	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.004	0.017	17.396	0.013	0.013	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.039	-0.032	11.726	-0.039	-0.039	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.012	-0.009	13.480	0.004	0.004	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.882	-0.941	15.504	-0.178	-0.178	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.909	-0.961	12.153	-0.302	-0.302	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.015	0.004	10.437	0.010	0.010	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.039	-0.010	12.252	0.078	0.078	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.028	-0.014	15.301	0.048	0.048	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.037	-0.007	8.934	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.022	-0.008	12.793	0.044	0.044	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.085	-0.037	11.515	0.002	0.002	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.916	-0.952	10.776	0.898	0.898	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:P36)