FMO DATABASE

FMODB ID: XM8ZP

Calculation Name: 3ROC-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6h)-yl}-n-(2-hydroxyethyl)-4-methylbenzamide | 4-[4-(4-fluorophenyl)-1h-pyrazol-3-yl]pyridine

Ligand 3-letter code: 29A | 29B

Ligand of Interest (LOI): 29A

Structure Source: PDB

PDB ID: 3ROC

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. 1.20160629
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandResidueName	29A
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5802322.498862
FMO2-HF: Nuclear repulsion	5661439.681389
FMO2-HF: Total energy	-140882.817473
FMO2-MP2: Total energy	-141293.015574

3D Structure Molmil

Snapshot

Ligand structure

29A

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.
-94.023	-59.073	60.154	-25.138	-69.968	-0.055

Interactive mode: IFIE and PIEDA for fragment #347(A:401:29A)

Summations of interaction energy for fragment #347(A:401:29A)

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.
-94.023	-59.073	60.154	-25.138	-69.968	0.055

Interaction energy analysis for fragmet #347(A:401:29A)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.038

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	0.873	0.916	14.818	-0.879	-0.879	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.087	0.053	18.009	-0.083	-0.083	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.028	0.026	12.743	0.128	0.128	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.054	-0.032	14.161	-0.157	-0.157	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.973	0.989	15.933	-0.100	-0.100	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.003	0.003	14.362	-0.075	-0.075	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.973	-0.983	16.153	-0.302	-0.302	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.034	0.015	11.012	0.017	0.017	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.039	0.015	9.255	0.153	0.153	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.960	0.984	13.444	0.508	0.508	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.063	-0.025	12.050	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.006	-0.002	15.074	0.117	0.117	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.048	0.012	6.346	0.029	0.029	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.941	-0.984	12.894	0.336	0.336	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.010	0.004	9.712	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.023	-0.009	10.907	-0.063	-0.063	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.905	-0.976	13.480	1.489	1.489	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.915	0.969	11.126	-2.190	-2.190	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.052	-0.033	8.790	0.360	0.360	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.006	-0.002	12.096	-0.339	-0.339	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.023	-0.019	11.942	0.277	0.277	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.005	0.011	9.342	0.553	0.553	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.004	0.002	6.166	-1.140	-1.140	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.006	-0.005	5.957	1.220	1.220	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.009	0.008	2.203	-5.173	-1.710	3.733	-1.621	-5.575	0.013
26	A	31	GLY	0	0.015	-0.004	2.388	-6.923	-6.358	2.461	-0.942	-2.085	-0.020
27	A	32	SER	0	-0.045	-0.030	4.832	1.569	1.828	-0.001	-0.016	-0.242	0.000
28	A	33	GLY	0	0.011	0.011	3.958	-1.503	-1.442	0.001	-0.050	-0.012	0.000
29	A	34	ALA	0	0.049	0.031	4.692	0.126	0.339	-0.001	-0.006	-0.207	0.000
30	A	35	TYR	0	-0.019	-0.036	7.418	0.257	0.257	0.000	0.000	0.000	0.000
31	A	36	GLY	0	-0.008	-0.019	7.194	0.437	0.437	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.031	0.008	7.227	-0.861	-0.861	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.030	0.011	2.581	-2.595	0.240	0.988	-0.969	-2.855	0.007
34	A	39	CYS	0	-0.046	-0.004	5.125	-1.438	-1.438	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.045	0.035	3.945	0.910	1.373	0.001	-0.085	-0.379	0.000
36	A	41	ALA	0	-0.003	-0.011	6.036	-2.093	-2.093	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.013	0.002	9.455	1.014	1.014	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.767	-0.874	10.270	2.315	2.315	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.035	-0.037	12.143	-0.155	-0.155	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.912	0.969	14.213	-1.703	-1.703	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.019	-0.024	12.194	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.008	0.002	14.952	-0.091	-0.091	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.000	0.008	10.083	0.284	0.284	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.957	0.981	7.548	-6.978	-6.978	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.014	0.001	6.101	0.749	0.749	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.005	0.003	2.791	-2.124	0.243	1.792	-1.210	-2.950	0.008
47	A	52	VAL	0	0.008	-0.003	3.134	-5.280	-2.770	0.616	-1.214	-1.912	-0.002
48	A	53	LYS	1	0.870	0.946	2.569	-1.489	2.422	2.645	-1.939	-4.618	0.016
49	A	54	LYS	1	0.875	0.951	4.031	-0.599	-0.236	0.006	-0.068	-0.301	0.000
50	A	55	LEU	0	-0.026	-0.016	7.139	-0.489	-0.489	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.019	-0.001	9.528	0.181	0.181	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.910	0.962	12.522	0.684	0.684	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.055	0.033	12.266	-0.077	-0.077	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.094	0.026	14.094	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.035	-0.007	17.675	0.035	0.035	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.022	0.000	19.375	0.015	0.015	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.108	0.044	19.466	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.016	0.019	17.227	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.081	-0.050	15.411	-0.140	-0.140	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.038	0.024	14.556	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.827	0.922	15.238	0.578	0.578	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.922	0.968	10.154	1.320	1.320	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.040	-0.031	10.480	-0.167	-0.167	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.023	0.025	10.261	0.020	0.020	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.790	0.865	10.883	1.057	1.057	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.867	-0.947	4.671	-3.183	-2.996	-0.001	-0.007	-0.179	0.000
67	A	72	LEU	0	-0.021	0.000	6.761	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.893	0.938	8.027	0.327	0.327	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.038	-0.006	7.798	0.134	0.134	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.017	-0.017	2.413	-2.197	-0.551	1.545	-0.918	-2.274	0.002
71	A	76	LYS	1	0.782	0.879	5.987	0.068	0.068	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.067	-0.026	8.686	0.102	0.102	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.080	-0.018	7.532	0.049	0.049	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.932	0.962	9.011	-0.569	-0.569	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.101	0.049	10.849	0.013	0.013	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.844	-0.911	11.097	1.497	1.497	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.010	-0.009	10.417	0.315	0.315	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.031	-0.017	7.707	-0.475	-0.475	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.070	-0.016	2.608	-1.622	-0.218	2.353	-0.620	-3.137	0.002
80	A	85	GLY	0	0.102	0.051	5.395	-1.182	-1.140	-0.001	-0.008	-0.033	0.000
81	A	86	LEU	0	-0.065	-0.038	2.469	-0.225	0.607	1.089	-0.588	-1.333	0.006
82	A	87	LEU	0	-0.010	-0.001	5.124	-0.401	-0.269	-0.001	-0.005	-0.125	0.000
83	A	88	ASP	-1	-0.870	-0.941	5.775	1.357	1.357	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.007	0.008	5.299	0.163	0.163	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.021	-0.004	7.327	-0.143	-0.143	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.002	-0.024	9.895	-0.085	-0.085	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.016	-0.007	12.628	0.053	0.053	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.021	0.016	15.451	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.928	0.962	17.755	-0.316	-0.316	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.004	-0.004	20.504	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.072	0.037	19.472	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.932	-0.977	20.663	0.053	0.053	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.948	-0.973	20.232	0.183	0.183	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.076	-0.029	12.802	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.044	-0.049	16.744	-0.109	-0.109	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.915	-0.939	12.477	-0.173	-0.173	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.017	0.001	7.603	0.089	0.089	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.006	0.009	6.673	-0.182	-0.182	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.016	0.011	2.288	-2.108	-0.581	2.766	-1.591	-2.702	0.014
100	A	105	VAL	0	0.007	0.001	2.247	-4.153	-3.096	3.214	-1.573	-2.697	-0.015
101	A	106	THR	0	0.021	0.012	2.844	-1.732	0.187	4.401	-0.695	-5.626	0.004
102	A	107	HIS	0	0.072	0.028	4.325	1.299	1.576	0.003	-0.061	-0.219	0.000
103	A	108	LEU	0	-0.069	-0.041	2.533	-5.201	-1.024	3.879	-2.706	-5.350	0.000
104	A	109	MET	0	-0.010	-0.003	2.045	-7.728	-9.325	8.469	-2.009	-4.862	0.028
105	A	110	GLY	0	0.001	-0.009	1.827	-12.206	-15.206	11.181	-3.052	-5.130	0.034
106	A	111	ALA	0	0.000	0.003	2.632	-14.415	-11.103	5.126	-2.355	-6.084	-0.014
107	A	112	ASP	-1	-0.841	-0.920	2.273	-12.540	-11.964	3.443	0.357	-4.375	-0.026
108	A	113	LEU	0	0.078	0.025	3.465	1.512	1.721	0.038	0.041	-0.287	0.000
109	A	114	ASN	0	0.007	0.001	6.620	1.098	1.098	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.133	-0.067	3.297	-3.199	-2.097	0.037	-0.355	-0.784	-0.003
111	A	116	ILE	0	0.044	0.031	6.703	0.836	0.836	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.001	0.012	9.627	0.400	0.400	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.910	0.939	10.758	3.385	3.385	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.082	-0.040	12.435	0.092	0.092	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.036	0.028	13.297	0.254	0.254	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.878	0.952	15.368	0.538	0.538	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.039	0.028	12.957	0.115	0.115	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.001	-0.003	17.461	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.763	-0.890	19.293	-0.147	-0.147	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.870	-0.938	20.740	0.163	0.163	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.029	0.016	15.768	-0.058	-0.058	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.020	-0.011	16.185	0.000	0.000	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.003	-0.010	17.070	0.051	0.051	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.085	0.050	14.718	-0.080	-0.080	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.014	-0.008	10.852	0.040	0.040	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.007	-0.020	13.629	-0.075	-0.075	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.042	-0.024	15.760	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.023	-0.003	12.866	0.329	0.329	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.040	-0.008	11.491	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.015	-0.024	13.802	-0.073	-0.073	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.843	0.928	15.656	-0.992	-0.992	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.036	0.017	13.594	0.028	0.028	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.059	-0.046	13.873	-0.128	-0.128	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.890	0.958	15.846	-0.219	-0.219	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.053	0.042	11.909	0.028	0.028	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.017	0.018	10.643	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.091	-0.064	14.160	0.045	0.045	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.053	-0.022	17.461	0.028	0.028	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.017	0.007	15.043	0.036	0.036	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.978	-0.993	17.159	-0.402	-0.402	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.039	-0.002	11.974	-0.093	-0.093	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.024	-0.022	15.519	0.028	0.028	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.034	-0.012	8.855	0.224	0.224	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.896	0.912	13.168	0.897	0.897	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.792	-0.871	12.136	-2.702	-2.702	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.061	0.048	11.368	-0.347	-0.347	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.887	0.944	8.823	3.795	3.795	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.056	0.026	8.563	-0.267	-0.267	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.018	-0.003	4.960	0.003	0.003	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.107	-0.036	4.201	-1.259	-1.093	0.000	-0.023	-0.143	0.000
151	A	156	LEU	0	0.001	0.007	5.702	1.007	1.007	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.021	0.008	2.932	-3.034	-1.943	0.101	-0.305	-0.886	0.001
153	A	158	VAL	0	-0.027	-0.028	3.833	0.747	1.028	0.003	-0.016	-0.267	0.000
154	A	159	ASN	0	-0.001	0.007	5.837	0.475	0.475	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.950	-0.998	7.328	4.914	4.914	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.894	-0.936	10.552	1.684	1.684	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.136	-0.065	10.883	-0.637	-0.637	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.844	-0.898	10.054	3.025	3.025	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.039	-0.028	8.206	0.525	0.525	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.908	0.952	5.363	-5.597	-5.457	-0.001	-0.003	-0.136	0.000
161	A	166	ILE	0	-0.009	-0.011	7.192	-0.659	-0.659	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.002	-0.011	3.016	-2.105	0.098	0.270	-0.509	-1.964	0.000
163	A	168	ASP	-1	-0.890	-0.964	4.311	-6.805	-6.548	-0.001	-0.017	-0.239	0.000
164	A	169	PHE	0	0.019	-0.005	5.896	0.461	0.461	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.029	0.013	8.709	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.008	0.004	6.336	0.255	0.255	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.027	-0.018	10.941	-0.053	-0.053	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.714	0.790	10.182	2.803	2.803	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.016	0.023	14.032	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.057	-0.053	16.087	-0.129	-0.129	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.895	-0.905	18.211	-1.462	-1.462	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.905	-0.968	21.318	-1.138	-1.138	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.772	-0.827	14.564	-2.602	-2.602	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.064	-0.052	18.443	0.010	0.010	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.032	-0.019	16.035	-0.091	-0.091	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.002	0.010	12.372	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.022	-0.018	6.245	0.524	0.524	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.069	-0.032	9.340	0.176	0.176	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.059	0.031	11.992	-0.243	-0.243	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.048	-0.040	13.354	0.128	0.128	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.895	0.933	14.390	1.806	1.806	0.000	0.000	0.000	0.000
182	A	187	TRP	0	0.014	0.016	14.522	0.028	0.028	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.022	-0.032	13.099	0.001	0.001	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.874	0.940	16.532	1.643	1.643	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.035	0.025	19.028	0.069	0.069	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.008	0.010	22.161	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.743	-0.865	24.957	-0.708	-0.708	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.002	-0.003	20.164	0.011	0.011	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.069	-0.015	20.871	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.030	-0.021	25.210	0.031	0.031	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.068	-0.022	26.393	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.015	-0.001	27.398	0.032	0.032	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.023	-0.014	24.667	-0.056	-0.056	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.055	-0.015	25.759	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.006	0.036	19.916	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.107	0.083	23.637	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.068	0.000	19.092	-0.036	-0.036	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.011	-0.024	20.193	-0.066	-0.066	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.042	-0.023	19.446	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.720	-0.842	16.205	-1.196	-1.196	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.001	0.007	17.812	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.010	0.003	19.910	0.037	0.037	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.002	-0.014	15.304	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.007	0.012	15.409	-0.098	-0.098	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.049	0.026	16.684	0.014	0.014	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.091	-0.046	17.241	0.022	0.022	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.004	0.003	11.877	-0.065	-0.065	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.025	0.023	15.160	0.017	0.017	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.016	-0.002	17.345	0.042	0.042	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.869	-0.912	13.944	-1.995	-1.995	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.013	-0.008	12.223	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.001	0.021	16.237	0.106	0.106	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.094	-0.057	19.864	0.040	0.040	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.048	-0.015	17.462	0.052	0.052	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.896	0.940	18.249	0.782	0.782	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.031	0.026	16.145	0.044	0.044	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.009	0.006	18.254	0.104	0.104	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.019	-0.025	19.967	0.109	0.109	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.016	0.001	19.636	-0.083	-0.083	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.001	0.001	20.642	0.045	0.045	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.065	-0.052	21.220	-0.104	-0.104	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.800	-0.898	23.412	-0.976	-0.976	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.067	0.003	23.006	-0.071	-0.071	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.055	-0.014	25.216	0.043	0.043	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.847	-0.918	25.646	-0.916	-0.916	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.018	0.008	20.679	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.013	-0.005	24.515	0.038	0.038	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.915	0.963	27.261	0.693	0.693	0.000	0.000	0.000	0.000
229	A	234	LEU	0	0.006	0.010	23.911	0.056	0.056	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.005	0.005	23.010	0.039	0.039	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.003	-0.014	26.538	0.051	0.051	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.905	0.972	26.047	0.730	0.730	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.051	-0.028	25.714	0.034	0.034	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.010	-0.024	27.359	0.046	0.046	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.014	0.028	30.348	0.035	0.035	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.000	-0.003	32.527	-0.025	-0.025	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.011	-0.022	33.466	0.020	0.020	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.048	0.042	35.558	0.017	0.017	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.011	-0.018	38.387	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.906	-0.962	37.926	-0.275	-0.275	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.033	0.024	32.282	0.000	0.000	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.005	-0.008	36.582	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.853	0.920	38.523	0.289	0.289	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.821	0.901	33.917	0.356	0.356	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.027	0.010	34.409	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.024	0.015	35.461	0.013	0.013	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.029	0.016	34.962	0.021	0.021	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.794	-0.901	36.879	-0.344	-0.344	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.018	-0.014	36.295	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.016	0.006	34.288	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.849	0.912	35.784	0.355	0.355	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.035	0.026	38.539	0.015	0.015	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.009	0.020	32.021	0.004	0.004	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.016	-0.008	33.563	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.051	-0.041	36.165	0.005	0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.045	-0.022	39.290	0.024	0.024	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.076	-0.020	33.561	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.024	-0.010	38.038	0.021	0.021	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.010	-0.007	37.738	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.019	0.011	33.199	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.011	0.015	36.460	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.966	0.994	31.401	0.353	0.353	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.040	-0.010	31.535	0.008	0.008	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.004	-0.028	33.221	0.004	0.004	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.058	0.040	26.274	0.008	0.008	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.081	0.040	29.703	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.035	-0.023	31.910	0.010	0.010	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.060	-0.025	27.224	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.021	-0.017	23.297	-0.046	-0.046	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.031	-0.030	27.652	0.026	0.026	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.007	0.010	29.207	0.029	0.029	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.004	0.024	24.991	0.016	0.016	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.043	0.017	25.622	0.013	0.013	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.049	0.004	27.246	-0.028	-0.028	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.008	0.012	27.050	-0.018	-0.018	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.036	0.013	23.264	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.037	-0.017	24.876	-0.054	-0.054	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.802	-0.873	27.157	-0.221	-0.221	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.013	0.006	21.798	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.011	-0.015	21.125	-0.042	-0.042	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.978	-0.991	24.550	-0.353	-0.353	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.834	0.904	27.070	0.204	0.204	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.021	0.003	19.866	-0.023	-0.023	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.047	-0.018	21.651	-0.054	-0.054	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.019	0.023	25.391	0.002	0.002	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.006	-0.003	27.892	-0.028	-0.028	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.812	-0.903	28.902	-0.420	-0.420	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.055	0.021	26.431	0.016	0.016	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.865	-0.924	28.101	-0.362	-0.362	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.821	0.907	30.586	0.307	0.307	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.716	0.845	24.357	0.645	0.645	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.020	0.016	24.320	0.020	0.020	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.052	0.004	24.143	-0.032	-0.032	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.073	0.026	19.928	0.010	0.010	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.014	0.005	21.871	0.048	0.048	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.002	-0.006	24.052	0.003	0.003	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.011	-0.012	22.391	0.017	0.017	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.011	-0.002	19.894	0.000	0.000	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.032	0.034	23.543	0.039	0.039	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.109	-0.050	25.404	0.014	0.014	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.034	-0.001	26.467	0.028	0.028	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.075	-0.057	20.487	0.012	0.012	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.011	-0.008	19.500	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.006	0.003	23.900	0.057	0.057	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.102	-0.051	23.446	0.087	0.087	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.028	-0.024	20.153	0.073	0.073	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.088	-0.047	23.086	0.025	0.025	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.814	-0.905	24.022	0.477	0.477	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.082	-0.043	24.444	0.016	0.016	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.980	-0.976	25.844	0.334	0.334	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.903	-0.946	20.809	0.904	0.904	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.800	-0.871	20.352	0.341	0.341	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.005	-0.009	18.064	-0.112	-0.112	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.023	-0.018	18.662	-0.054	-0.054	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.024	-0.016	15.284	0.077	0.077	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.901	-0.939	16.844	0.333	0.333	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.039	-0.037	17.344	-0.063	-0.063	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.007	0.005	12.671	0.028	0.028	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.843	-0.889	16.909	-0.192	-0.192	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.048	0.008	15.981	-0.120	-0.120	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.032	-0.035	18.087	-0.043	-0.043	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.010	-0.010	13.902	0.003	0.003	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.696	-0.832	15.348	-0.801	-0.801	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.095	-0.018	19.328	-0.022	-0.022	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.910	0.959	21.516	0.236	0.236	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.892	-0.939	22.442	-0.456	-0.456	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.017	-0.015	21.368	0.032	0.032	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.006	0.003	23.812	-0.045	-0.045	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.010	-0.017	20.199	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.879	-0.947	20.548	-0.181	-0.181	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.881	-0.937	21.541	-0.155	-0.155	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.013	-0.010	17.382	0.012	0.012	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.892	0.969	16.826	0.153	0.153	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.033	0.004	16.959	0.056	0.056	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.001	0.020	17.181	0.040	0.040	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.034	-0.036	11.627	0.005	0.005	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.013	-0.005	13.295	0.092	0.092	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.868	-0.932	15.288	0.181	0.181	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.925	-0.960	11.787	0.226	0.226	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.033	-0.017	10.280	0.108	0.108	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.058	-0.028	11.972	0.118	0.118	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.029	-0.013	14.912	0.062	0.062	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.041	-0.009	8.431	0.008	0.008	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.025	-0.005	12.304	0.005	0.005	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.082	-0.038	10.873	0.032	0.032	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.910	-0.949	10.116	1.400	1.400	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:29A)