FMO DATABASE

FMODB ID: PL19X

Calculation Name: 3FMH-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1r)-1-methyl-2-(2h-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8h)-one

Ligand 3-letter code: 533

Ligand of Interest (LOI): 533

Structure Source: PDB

PDB ID: 3FMH

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandResidueName	533
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5772255.07601
FMO2-HF: Nuclear repulsion	5631823.307537
FMO2-HF: Total energy	-140431.768472
FMO2-MP2: Total energy	-140841.459076

3D Structure Molmil

Snapshot

Ligand structure

533

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.
-102.636	-58.846	47.716	-27.412	-64.097	0.001

Interactive mode: IFIE and PIEDA for fragment #347(A:361:533)

Summations of interaction energy for fragment #347(A:361:533)

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.
-102.636	-58.846	47.716	-27.412	-64.097	-0.00099999999999999

Interaction energy analysis for fragmet #347(A:361:533)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.010

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	0.853	0.904	15.302	-0.186	-0.186	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.081	0.057	18.380	0.028	0.028	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.018	0.013	13.137	-0.030	-0.030	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.038	-0.026	14.430	-0.007	-0.007	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.934	0.965	16.096	-0.482	-0.482	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.065	0.029	14.354	-0.065	-0.065	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.980	-0.977	15.885	0.809	0.809	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.012	0.000	11.326	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.015	0.013	9.513	-0.451	-0.451	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.914	0.955	13.363	-0.751	-0.751	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.002	0.000	14.136	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.030	0.005	15.536	0.000	0.000	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.039	-0.025	6.555	-0.066	-0.066	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.912	-0.969	13.212	0.425	0.425	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.009	0.008	9.919	0.051	0.051	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.028	-0.010	11.193	-0.059	-0.059	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.862	-0.951	13.667	0.142	0.142	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.787	0.898	12.055	0.213	0.213	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.046	-0.020	9.064	-0.113	-0.113	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.020	0.005	12.264	0.108	0.108	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.021	-0.023	11.517	0.001	0.001	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.007	0.015	9.932	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.005	-0.008	7.052	0.027	0.027	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.018	-0.011	6.929	0.207	0.207	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.003	0.005	2.614	-2.667	-0.913	0.475	-0.551	-1.679	0.005
26	A	31	GLY	0	0.015	0.027	4.511	-1.051	-0.810	0.000	-0.016	-0.225	0.000
27	A	32	SER	0	-0.047	-0.030	5.500	0.641	0.641	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.077	0.035	2.770	-2.067	0.672	1.231	-1.554	-2.417	0.006
29	A	34	ALA	0	0.019	0.012	3.315	-6.612	-7.075	0.047	0.961	-0.546	0.003
30	A	35	TYR	0	0.005	-0.007	5.722	-0.389	-0.319	-0.001	-0.001	-0.067	0.000
31	A	36	GLY	0	0.054	0.026	7.067	-1.114	-1.114	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.028	0.003	6.271	1.419	1.419	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.046	0.010	2.682	-3.768	0.020	1.234	-1.424	-3.598	0.012
34	A	39	CYS	0	-0.057	-0.008	4.958	-1.716	-1.506	-0.001	-0.013	-0.196	0.000
35	A	40	ALA	0	0.036	0.026	3.922	-0.140	-0.017	0.000	-0.022	-0.101	0.000
36	A	41	ALA	0	0.002	-0.003	6.045	0.070	0.070	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.004	0.000	9.064	-0.215	-0.215	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.707	-0.818	10.194	-0.257	-0.257	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.042	-0.043	12.169	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.882	0.940	14.416	0.063	0.063	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.013	-0.015	12.051	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.011	0.007	14.955	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.001	0.012	9.609	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.947	0.974	7.024	0.667	0.667	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.008	-0.001	5.948	-0.210	-0.210	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.008	-0.010	2.610	-1.680	0.365	1.343	-1.199	-2.188	0.006
47	A	52	VAL	0	0.003	-0.004	2.733	-5.911	-3.633	0.527	-1.080	-1.725	-0.011
48	A	53	LYS	1	0.797	0.864	2.458	-15.359	-10.244	1.862	-2.238	-4.738	0.019
49	A	54	LYS	1	0.894	0.972	4.104	-3.200	-2.916	0.005	-0.060	-0.229	0.000
50	A	55	LEU	0	-0.005	-0.001	7.187	0.561	0.561	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.026	-0.011	9.592	-0.442	-0.442	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.917	0.941	12.629	-1.360	-1.360	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.058	0.046	12.419	0.007	0.007	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.068	0.015	14.040	-0.077	-0.077	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.024	0.007	17.768	-0.137	-0.137	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.033	-0.002	19.438	-0.088	-0.088	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.099	0.042	19.597	0.063	0.063	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.013	0.012	17.237	0.030	0.030	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.094	-0.048	15.524	0.166	0.166	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.073	0.041	14.665	0.122	0.122	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.858	0.940	15.150	-0.462	-0.462	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.897	0.958	11.343	-2.072	-2.072	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.033	-0.024	10.541	0.224	0.224	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.028	0.023	10.223	-0.063	-0.063	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.798	0.865	10.939	-0.839	-0.839	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.802	-0.876	4.436	3.801	4.055	0.001	-0.018	-0.236	0.000
67	A	72	LEU	0	-0.017	-0.002	6.647	-0.452	-0.452	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.870	0.917	8.065	-0.349	-0.349	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.042	-0.011	7.767	-0.119	-0.119	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.008	-0.019	2.556	-2.136	-0.886	1.267	-0.571	-1.945	-0.002
71	A	76	LYS	1	0.779	0.869	5.817	-0.128	-0.128	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.048	-0.014	8.897	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.078	-0.015	7.687	0.024	0.024	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.948	0.971	9.154	0.293	0.293	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.100	0.049	11.163	0.001	0.001	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.826	-0.898	11.488	-1.083	-1.083	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.015	-0.012	11.716	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.037	-0.018	8.149	-0.083	-0.083	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.072	-0.014	3.463	-1.140	-0.083	0.039	-0.236	-0.860	0.001
80	A	85	GLY	0	0.096	0.042	5.874	0.215	0.215	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.068	-0.017	2.821	-1.592	-0.495	0.255	-0.375	-0.976	0.003
82	A	87	LEU	0	0.003	-0.002	4.716	-0.123	-0.038	-0.001	-0.004	-0.079	0.000
83	A	88	ASP	-1	-0.841	-0.926	5.309	0.098	0.098	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.016	0.002	5.071	0.279	0.366	-0.001	-0.003	-0.084	0.000
85	A	90	PHE	0	-0.017	-0.001	7.202	-0.088	-0.088	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.007	-0.023	10.267	0.162	0.162	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.001	0.006	13.083	-0.082	-0.082	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.033	0.006	15.942	-0.059	-0.059	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.958	0.963	17.932	-0.310	-0.310	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.017	0.011	20.714	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.064	0.032	19.691	0.048	0.048	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.923	-0.976	21.025	0.366	0.366	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.956	-0.966	21.393	0.428	0.428	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.119	-0.042	13.209	0.075	0.075	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.014	-0.029	17.115	0.011	0.011	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.938	-0.959	12.619	1.342	1.342	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.015	-0.006	7.874	-0.173	-0.173	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.007	0.004	6.895	0.528	0.528	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.020	0.008	2.432	-2.581	-0.601	1.558	-1.270	-2.268	0.012
100	A	105	VAL	0	0.004	0.010	2.494	-5.890	-3.549	1.955	-1.530	-2.766	-0.012
101	A	106	THR	0	0.006	-0.012	2.423	-4.172	-0.462	6.138	-2.484	-7.365	0.006
102	A	107	HIS	0	0.092	0.037	4.110	-0.652	0.047	0.007	-0.065	-0.642	0.000
103	A	108	LEU	0	-0.052	-0.028	2.399	-9.579	-4.416	2.963	-2.866	-5.260	-0.007
104	A	109	MET	0	-0.012	-0.007	2.071	-8.806	-8.979	10.437	-3.501	-6.763	0.035
105	A	110	GLY	0	0.019	0.019	1.835	-18.056	-18.007	11.426	-5.433	-6.043	-0.063
106	A	111	ALA	0	0.004	0.003	2.728	0.333	2.481	1.731	-0.967	-2.913	-0.006
107	A	112	ASP	-1	-0.809	-0.901	2.786	-9.181	-8.471	1.406	0.168	-2.284	-0.010
108	A	113	LEU	0	0.042	-0.006	3.794	1.239	1.316	0.018	0.034	-0.130	0.000
109	A	114	ASN	0	-0.032	-0.005	6.533	1.145	1.145	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.064	-0.029	3.898	-0.821	-0.495	0.002	-0.044	-0.284	0.000
111	A	116	ILE	0	0.012	0.011	7.230	0.605	0.605	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.032	0.028	9.518	0.314	0.314	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.881	0.949	10.720	1.435	1.435	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.071	-0.041	12.827	0.165	0.165	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.039	-0.011	15.336	0.177	0.177	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.939	0.968	16.379	0.403	0.403	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.008	0.021	13.108	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.015	-0.016	17.628	0.071	0.071	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.754	-0.879	19.278	-0.563	-0.563	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.819	-0.896	20.736	-0.637	-0.637	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.054	0.026	14.869	0.005	0.005	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.038	-0.018	15.858	-0.106	-0.106	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.012	0.009	17.166	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.080	0.048	14.200	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.015	-0.008	10.626	-0.089	-0.089	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.016	-0.031	13.898	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.017	-0.019	16.143	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.031	0.015	12.692	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.039	-0.009	11.942	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.009	-0.009	14.283	0.077	0.077	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.800	0.900	17.140	0.854	0.854	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.013	0.001	14.182	0.039	0.039	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.044	-0.039	14.286	0.068	0.068	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.878	0.943	16.055	0.518	0.518	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.042	0.031	12.120	0.056	0.056	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.026	0.019	11.021	0.071	0.071	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.093	-0.067	14.470	0.081	0.081	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.065	-0.026	17.700	0.062	0.062	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.019	0.014	15.311	0.032	0.032	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.949	-0.980	17.246	-0.078	-0.078	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.068	-0.018	11.888	0.077	0.077	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.042	-0.032	15.113	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.032	-0.031	8.797	0.163	0.163	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.882	0.917	12.368	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.914	-0.972	11.240	0.625	0.625	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.053	0.048	10.906	0.012	0.012	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.896	0.947	8.347	-0.128	-0.128	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.054	0.030	9.266	-0.265	-0.265	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.006	-0.009	5.846	-0.369	-0.369	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.080	-0.035	4.391	-1.947	-1.629	-0.001	-0.022	-0.295	0.000
151	A	156	LEU	0	0.022	0.022	5.876	0.384	0.384	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.014	0.002	2.767	-1.546	-0.817	0.184	-0.165	-0.748	0.000
153	A	158	VAL	0	-0.007	0.018	4.011	0.966	1.173	0.000	-0.022	-0.185	0.000
154	A	159	ASN	0	-0.073	-0.045	5.342	-0.700	-0.700	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.929	-0.989	7.791	-1.020	-1.020	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.902	-0.935	10.191	-0.762	-0.762	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.108	-0.094	10.169	0.005	0.005	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.818	-0.875	10.955	-1.141	-1.141	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.046	-0.028	8.339	-0.351	-0.351	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.864	0.927	6.556	2.296	2.296	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.008	-0.002	7.503	-0.403	-0.403	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.005	-0.008	2.989	-3.710	-0.689	1.610	-0.785	-3.846	0.002
163	A	168	ASP	-1	-0.915	-0.962	4.223	8.826	9.297	0.000	-0.056	-0.416	0.000
164	A	169	PHE	0	0.016	0.017	5.797	0.221	0.221	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.030	0.012	8.464	0.077	0.077	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.026	-0.001	5.508	0.240	0.240	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.022	-0.025	10.160	-0.164	-0.164	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.813	0.903	11.728	-0.991	-0.991	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.012	0.012	9.489	0.149	0.149	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.076	-0.044	13.841	-0.200	-0.200	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.879	-0.951	17.031	0.392	0.392	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.941	-0.954	18.531	0.405	0.405	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.788	-0.880	13.207	1.247	1.247	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.043	0.017	15.573	-0.096	-0.096	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.034	-0.025	17.768	-0.097	-0.097	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.019	0.014	19.824	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.009	0.000	20.209	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.006	0.013	15.675	-0.045	-0.045	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.062	0.013	12.810	0.015	0.015	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.115	-0.102	11.609	-0.092	-0.092	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.851	0.904	13.629	0.072	0.072	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.043	-0.008	16.070	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.036	-0.055	13.740	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.919	0.984	15.643	-0.231	-0.231	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.054	0.027	18.412	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.008	0.007	21.659	0.047	0.047	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.756	-0.878	24.362	-0.064	-0.064	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.005	0.002	18.755	0.035	0.035	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.081	-0.019	21.639	0.043	0.043	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.011	-0.022	22.509	0.029	0.029	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.045	-0.011	23.935	0.007	0.007	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.000	-0.005	26.393	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.005	-0.018	27.388	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.008	0.013	24.072	0.030	0.030	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.019	0.027	18.658	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.061	0.035	21.736	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.076	0.009	19.207	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.005	-0.004	19.859	-0.036	-0.036	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.057	-0.027	18.218	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.695	-0.839	15.968	-0.255	-0.255	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.014	0.001	18.085	-0.088	-0.088	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.006	0.005	20.035	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.005	-0.013	15.445	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.011	0.009	16.215	-0.094	-0.094	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.040	0.017	17.528	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.073	-0.037	17.962	0.008	0.008	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.011	0.011	12.704	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.020	0.026	15.745	-0.053	-0.053	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.008	-0.009	17.812	0.007	0.007	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.829	-0.882	14.171	-0.947	-0.947	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.025	-0.009	12.494	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.002	0.010	16.290	0.042	0.042	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.083	-0.053	19.743	0.048	0.048	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.010	0.013	16.883	0.047	0.047	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.863	0.927	17.494	0.505	0.505	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.041	0.031	16.699	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.014	0.016	18.567	0.056	0.056	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.012	-0.013	20.756	0.049	0.049	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.019	0.016	20.282	0.021	0.021	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.002	-0.005	21.511	0.028	0.028	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.046	-0.048	22.094	0.006	0.006	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.846	-0.924	23.631	0.030	0.030	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.057	0.017	21.777	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.017	-0.004	24.952	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.858	-0.922	26.529	-0.135	-0.135	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.049	-0.001	20.000	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.012	0.005	25.198	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.946	0.972	27.589	0.027	0.027	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.012	-0.001	24.974	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.001	0.009	23.408	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.024	-0.025	27.377	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.949	0.986	30.925	0.173	0.173	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.001	0.007	26.404	0.000	0.000	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.007	-0.024	28.018	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.001	0.022	31.177	0.006	0.006	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.003	-0.003	33.035	0.001	0.001	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.012	0.001	33.410	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.043	0.031	35.352	0.004	0.004	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.012	-0.020	37.991	0.005	0.005	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.927	-0.965	37.771	-0.077	-0.077	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.045	0.028	31.375	0.005	0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.020	0.003	35.043	0.011	0.011	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.918	0.952	36.780	0.042	0.042	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.779	0.869	32.912	0.083	0.083	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.052	0.003	31.858	0.009	0.009	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.015	0.003	31.654	0.001	0.001	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.013	0.006	31.651	0.007	0.007	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.903	-0.964	33.720	0.048	0.048	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.027	0.008	34.353	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.014	0.009	31.513	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.939	0.972	33.428	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.034	-0.019	35.973	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.049	0.027	31.846	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.027	0.029	31.734	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.059	-0.037	35.501	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.085	-0.042	37.601	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.048	-0.014	33.535	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.006	-0.011	38.139	0.001	0.001	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.012	-0.006	38.407	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.012	-0.007	33.862	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.010	0.012	37.311	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.870	0.934	31.867	0.206	0.206	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.045	-0.010	32.305	0.003	0.003	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.012	0.002	33.555	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.101	0.027	26.948	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.040	0.027	29.776	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.049	-0.028	31.996	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.063	-0.013	27.012	0.004	0.004	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.028	-0.017	23.237	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.028	0.012	27.457	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.044	-0.025	28.049	-0.019	-0.019	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.023	0.005	25.583	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.043	0.013	25.895	0.056	0.056	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.034	0.005	27.652	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.012	0.006	27.844	0.009	0.009	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.045	0.024	23.723	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.042	-0.025	25.396	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.817	-0.895	27.747	-0.276	-0.276	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.012	0.009	22.381	0.013	0.013	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.019	-0.015	21.612	0.008	0.008	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.924	-0.962	25.163	-0.226	-0.226	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.879	0.946	27.718	0.283	0.283	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.010	0.015	21.166	0.001	0.001	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.047	-0.017	22.452	0.021	0.021	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.005	0.012	26.049	0.025	0.025	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.009	-0.007	27.670	0.005	0.005	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.851	-0.926	28.730	-0.079	-0.079	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.038	0.013	25.929	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.807	-0.887	27.649	-0.095	-0.095	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.796	0.884	30.026	0.104	0.104	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.683	0.841	23.815	0.163	0.163	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.008	0.014	24.881	0.009	0.009	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.059	0.008	24.173	-0.019	-0.019	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.065	0.017	20.185	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.018	0.007	22.191	-0.021	-0.021	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.013	-0.008	24.493	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.014	-0.009	23.044	0.004	0.004	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.023	-0.005	20.314	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.036	0.035	24.006	0.000	0.000	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.115	-0.059	25.884	0.009	0.009	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.028	-0.005	26.804	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.087	-0.077	20.894	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.011	0.001	19.850	-0.034	-0.034	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.023	0.000	24.093	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.113	-0.076	23.321	0.031	0.031	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.037	-0.031	20.209	-0.027	-0.027	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.104	-0.061	23.043	0.021	0.021	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.804	-0.908	24.699	-0.379	-0.379	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.094	-0.041	25.584	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.982	-0.978	26.596	-0.302	-0.302	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.891	-0.936	22.292	-0.589	-0.589	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.795	-0.874	20.996	-0.574	-0.574	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.008	0.013	18.054	0.046	0.046	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.031	-0.028	19.110	-0.031	-0.031	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.012	-0.011	15.640	-0.019	-0.019	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.904	-0.942	17.067	-0.255	-0.255	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.015	-0.028	17.484	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.004	0.013	12.667	0.012	0.012	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.851	-0.896	17.000	0.098	0.098	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.071	0.020	16.436	0.041	0.041	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.038	-0.037	18.032	0.048	0.048	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.039	-0.022	13.875	0.025	0.025	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.714	-0.839	15.338	0.527	0.527	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.026	0.004	19.338	0.027	0.027	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.907	0.973	20.602	-0.242	-0.242	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.913	-0.953	22.580	0.364	0.364	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.026	-0.024	20.944	-0.028	-0.028	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.011	0.004	23.807	0.039	0.039	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.005	-0.018	20.592	0.017	0.017	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.861	-0.941	20.825	0.512	0.512	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.886	-0.937	21.913	0.312	0.312	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.029	-0.014	17.575	0.006	0.006	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.889	0.961	17.180	-0.586	-0.586	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.036	0.005	17.333	0.004	0.004	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.009	0.010	17.402	-0.022	-0.022	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.040	-0.034	12.052	0.014	0.014	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.009	-0.005	13.667	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.861	-0.929	15.471	0.255	0.255	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.901	-0.943	12.113	0.105	0.105	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.038	-0.009	10.406	-0.033	-0.033	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.043	-0.019	12.079	-0.058	-0.058	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.045	-0.021	14.937	-0.055	-0.055	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.041	-0.008	8.341	-0.019	-0.019	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.023	-0.012	12.364	0.015	0.015	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.082	-0.037	10.804	-0.035	-0.035	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.916	-0.946	9.581	-0.471	-0.471	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:533)