FMO DATABASE

FMODB ID: PZ8NP

Calculation Name: 3MVL-B-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-n-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

ligand 3-letter code: 38P

PDB ID: 3MVL

Chain ID: B

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	-5750412.497718
FMO2-HF: Nuclear repulsion	5610134.415759
FMO2-HF: Total energy	-140278.08196
FMO2-MP2: Total energy	-140687.84187

3D Structure

Snapshot

Ligand structure

38P

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.
-83.501	-63.776	100.165	-32.912	-86.978	0.007

Interactive mode: IFIE and PIEDA for fragment #347(B:361:38P)

Summations of interaction energy for fragment #347(B:361:38P)

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.
-83.501	-63.776	100.165	-32.912	-86.978	-0.007

Interaction energy analysis for fragmet #347(B:361:38P)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.003

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	B	6	PRO	1	0.814	0.895	15.701	0.563	0.563	0.000	0.000	0.000	0.000
2	B	7	THR	0	0.032	0.019	18.683	0.024	0.024	0.000	0.000	0.000	0.000
3	B	8	PHE	0	-0.017	-0.007	13.343	-0.032	-0.032	0.000	0.000	0.000	0.000
4	B	9	TYR	0	-0.012	0.015	14.735	0.042	0.042	0.000	0.000	0.000	0.000
5	B	10	ARG	1	0.992	0.992	16.454	0.064	0.064	0.000	0.000	0.000	0.000
6	B	11	GLN	0	0.028	-0.010	15.263	-0.034	-0.034	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.941	-0.966	16.502	0.140	0.140	0.000	0.000	0.000	0.000
8	B	13	LEU	0	-0.013	0.003	12.418	-0.015	-0.015	0.000	0.000	0.000	0.000
9	B	14	ASN	0	-0.027	-0.024	13.579	0.071	0.071	0.000	0.000	0.000	0.000
10	B	15	LYS	1	0.974	0.999	16.032	-0.193	-0.193	0.000	0.000	0.000	0.000
11	B	16	THR	0	-0.021	-0.012	13.080	-0.086	-0.086	0.000	0.000	0.000	0.000
12	B	17	ILE	0	0.024	0.005	16.132	-0.031	-0.031	0.000	0.000	0.000	0.000
13	B	18	TRP	0	-0.001	0.007	7.028	-0.061	-0.061	0.000	0.000	0.000	0.000
14	B	19	GLU	-1	-0.888	-0.978	12.837	-0.278	-0.278	0.000	0.000	0.000	0.000
15	B	20	VAL	0	-0.025	-0.001	10.053	-0.095	-0.095	0.000	0.000	0.000	0.000
16	B	21	PRO	0	-0.017	-0.006	11.655	0.068	0.068	0.000	0.000	0.000	0.000
17	B	22	GLU	-1	-0.805	-0.896	14.749	-0.424	-0.424	0.000	0.000	0.000	0.000
18	B	23	ARG	1	0.772	0.853	12.586	1.030	1.030	0.000	0.000	0.000	0.000
19	B	24	TYR	0	-0.022	-0.044	9.577	0.000	0.000	0.000	0.000	0.000	0.000
20	B	25	GLN	0	0.056	0.032	12.786	0.063	0.063	0.000	0.000	0.000	0.000
21	B	26	ASN	0	-0.048	-0.041	12.876	-0.043	-0.043	0.000	0.000	0.000	0.000
22	B	27	LEU	0	0.036	0.019	9.959	-0.026	-0.026	0.000	0.000	0.000	0.000
23	B	28	SER	0	-0.022	-0.016	8.462	0.011	0.011	0.000	0.000	0.000	0.000
24	B	29	PRO	0	-0.002	-0.009	8.701	-0.026	-0.026	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.012	0.002	3.441	-1.019	-0.157	0.014	-0.140	-0.736	0.000
26	B	31	GLY	0	0.002	0.007	5.679	-0.467	-0.467	0.000	0.000	0.000	0.000
27	B	32	SER	0	-0.046	-0.027	5.786	0.337	0.337	0.000	0.000	0.000	0.000
28	B	33	GLY	0	0.066	0.045	1.859	1.082	0.209	4.526	-2.685	-0.969	0.014
29	B	34	ALA	0	-0.032	-0.012	2.831	0.059	-1.986	-0.031	2.373	-0.297	-0.002
30	B	35	TYR	0	0.000	-0.014	5.226	-0.463	-0.278	-0.001	-0.002	-0.183	0.000
31	B	36	GLY	0	0.062	0.026	7.170	-0.228	-0.228	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.048	-0.019	6.693	0.667	0.667	0.000	0.000	0.000	0.000
33	B	38	VAL	0	0.044	0.023	2.605	-3.959	-1.134	2.195	-1.234	-3.786	0.009
34	B	39	CYS	0	-0.041	-0.030	5.445	-0.862	-0.862	0.000	0.000	0.000	0.000
35	B	40	ALA	0	0.021	0.032	5.456	-0.181	-0.181	0.000	0.000	0.000	0.000
36	B	41	ALA	0	-0.012	-0.003	7.395	0.035	0.035	0.000	0.000	0.000	0.000
37	B	42	PHE	0	-0.014	-0.003	9.326	-0.037	-0.037	0.000	0.000	0.000	0.000
38	B	43	ASP	-1	-0.723	-0.831	11.017	-0.913	-0.913	0.000	0.000	0.000	0.000
39	B	44	THR	0	-0.029	0.005	12.915	0.040	0.040	0.000	0.000	0.000	0.000
40	B	45	LYS	1	0.934	0.964	15.140	0.720	0.720	0.000	0.000	0.000	0.000
41	B	46	THR	0	-0.027	-0.018	12.940	0.037	0.037	0.000	0.000	0.000	0.000
42	B	47	GLY	0	-0.005	0.005	14.846	0.053	0.053	0.000	0.000	0.000	0.000
43	B	48	LEU	0	0.042	0.023	9.526	0.045	0.045	0.000	0.000	0.000	0.000
44	B	49	ARG	1	0.913	0.953	5.688	0.708	0.708	0.000	0.000	0.000	0.000
45	B	50	VAL	0	0.002	0.010	6.084	0.151	0.151	0.000	0.000	0.000	0.000
46	B	51	ALA	0	-0.004	-0.004	2.608	-0.853	0.435	0.722	-0.554	-1.455	0.002
47	B	52	VAL	0	-0.018	-0.013	2.988	-3.273	-1.819	0.268	-0.703	-1.019	-0.007
48	B	53	LYS	1	0.862	0.929	2.183	-14.821	-10.878	5.703	-2.459	-7.186	0.023
49	B	54	LYS	1	0.857	0.947	3.914	-1.348	-1.161	0.004	-0.003	-0.187	0.000
50	B	55	LEU	0	0.027	0.011	4.555	0.674	0.814	-0.001	-0.005	-0.134	0.000
51	B	56	SER	0	-0.016	-0.032	8.023	-0.156	-0.156	0.000	0.000	0.000	0.000
52	B	57	ARG	1	0.877	0.942	11.551	-0.396	-0.396	0.000	0.000	0.000	0.000
53	B	58	PRO	0	0.082	0.048	10.727	0.060	0.060	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.063	0.045	12.738	-0.036	-0.036	0.000	0.000	0.000	0.000
55	B	60	GLN	0	0.014	0.013	16.226	-0.012	-0.012	0.000	0.000	0.000	0.000
56	B	61	SER	0	0.009	-0.003	15.599	0.024	0.024	0.000	0.000	0.000	0.000
57	B	62	ILE	0	0.100	0.049	15.857	-0.039	-0.039	0.000	0.000	0.000	0.000
58	B	63	ILE	0	0.028	0.015	13.272	-0.057	-0.057	0.000	0.000	0.000	0.000
59	B	64	HIS	0	-0.149	-0.081	11.716	0.233	0.233	0.000	0.000	0.000	0.000
60	B	65	ALA	0	0.055	0.035	11.142	-0.125	-0.125	0.000	0.000	0.000	0.000
61	B	66	LYS	1	0.881	0.972	12.192	-0.029	-0.029	0.000	0.000	0.000	0.000
62	B	67	ARG	1	0.860	0.932	7.594	-1.053	-1.053	0.000	0.000	0.000	0.000
63	B	68	THR	0	-0.026	-0.034	6.889	-0.200	-0.200	0.000	0.000	0.000	0.000
64	B	69	TYR	0	0.042	0.027	7.590	-0.601	-0.601	0.000	0.000	0.000	0.000
65	B	70	ARG	1	0.756	0.867	5.717	-0.251	-0.251	0.000	0.000	0.000	0.000
66	B	71	GLU	-1	-0.827	-0.917	2.396	-8.954	-5.365	3.590	-2.236	-4.943	-0.024
67	B	72	LEU	0	-0.003	-0.007	3.121	-3.436	-2.087	0.100	-0.683	-0.766	-0.008
68	B	73	ARG	1	0.925	0.974	5.902	1.450	1.450	0.000	0.000	0.000	0.000
69	B	74	LEU	0	-0.024	0.007	2.241	-0.238	-0.296	3.024	-0.716	-2.250	0.000
70	B	75	LEU	0	-0.008	0.006	1.619	-0.837	-4.207	14.316	-2.972	-7.974	0.005
71	B	76	LYS	1	0.820	0.918	4.530	2.150	2.265	0.001	-0.025	-0.091	0.000
72	B	77	HIS	0	-0.067	-0.015	6.932	0.352	0.352	0.000	0.000	0.000	0.000
73	B	78	MET	0	-0.068	-0.057	4.889	0.415	0.415	0.000	0.000	0.000	0.000
74	B	79	LYS	1	0.953	0.996	7.169	1.001	1.001	0.000	0.000	0.000	0.000
75	B	80	HIS	0	0.047	-0.010	9.512	0.188	0.188	0.000	0.000	0.000	0.000
76	B	81	GLU	-1	-0.862	-0.927	10.051	-0.021	-0.021	0.000	0.000	0.000	0.000
77	B	82	ASN	0	0.003	0.030	10.559	-0.047	-0.047	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.017	0.004	5.273	0.561	0.561	0.000	0.000	0.000	0.000
79	B	84	ILE	0	-0.064	-0.015	2.160	-2.521	-0.980	3.137	-0.929	-3.749	0.003
80	B	85	GLY	0	0.054	0.029	4.665	-0.932	-0.660	-0.001	-0.012	-0.259	0.000
81	B	86	LEU	0	-0.070	-0.038	4.576	-0.803	-0.510	0.000	-0.017	-0.276	0.000
82	B	87	LEU	0	-0.009	0.010	6.689	0.433	0.433	0.000	0.000	0.000	0.000
83	B	88	ASP	-1	-0.827	-0.927	7.351	-1.079	-1.079	0.000	0.000	0.000	0.000
84	B	89	VAL	0	-0.008	0.008	6.791	-0.639	-0.639	0.000	0.000	0.000	0.000
85	B	90	PHE	0	-0.008	0.013	8.397	0.355	0.355	0.000	0.000	0.000	0.000
86	B	91	THR	0	-0.016	-0.064	10.368	-0.038	-0.038	0.000	0.000	0.000	0.000
87	B	92	PRO	0	-0.009	0.010	13.101	0.007	0.007	0.000	0.000	0.000	0.000
88	B	93	ALA	0	-0.054	0.001	16.212	0.045	0.045	0.000	0.000	0.000	0.000
89	B	94	ARG	1	0.926	0.946	17.973	0.288	0.288	0.000	0.000	0.000	0.000
90	B	95	SER	0	0.006	0.012	20.808	0.008	0.008	0.000	0.000	0.000	0.000
91	B	96	LEU	0	0.084	0.042	19.188	-0.020	-0.020	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.962	-0.999	20.235	-0.281	-0.281	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.926	-0.948	20.349	-0.297	-0.297	0.000	0.000	0.000	0.000
94	B	99	PHE	0	-0.051	-0.017	12.221	0.008	0.008	0.000	0.000	0.000	0.000
95	B	100	ASN	0	-0.009	-0.029	15.853	0.058	0.058	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.863	-0.912	12.809	-0.124	-0.124	0.000	0.000	0.000	0.000
97	B	102	VAL	0	-0.005	-0.003	7.991	-0.086	-0.086	0.000	0.000	0.000	0.000
98	B	103	TYR	0	-0.026	-0.025	6.909	0.300	0.300	0.000	0.000	0.000	0.000
99	B	104	LEU	0	0.004	0.010	2.397	-2.146	-0.809	1.446	-0.563	-2.219	-0.002
100	B	105	VAL	0	-0.008	0.007	3.216	-1.306	-0.090	0.082	-0.560	-0.738	-0.005
101	B	106	THR	0	0.015	0.000	1.652	-0.018	-3.985	13.590	-3.278	-6.345	-0.007
102	B	107	HIS	0	0.103	0.046	3.705	0.443	0.947	0.000	0.036	-0.540	0.000
103	B	108	LEU	0	-0.065	-0.030	2.158	-5.637	-3.442	5.316	-2.192	-5.319	0.000
104	B	109	MET	0	-0.014	0.015	2.359	-6.587	-4.229	2.291	-1.643	-3.005	0.022
105	B	110	GLY	0	0.066	0.032	2.286	-4.809	-3.795	3.464	-1.549	-2.929	-0.021
106	B	111	ALA	0	-0.054	-0.031	2.011	-3.832	-2.951	2.943	-1.934	-1.891	-0.005
107	B	112	ASP	-1	-0.824	-0.908	2.120	1.015	0.713	4.146	-0.327	-3.516	-0.014
108	B	113	LEU	0	0.073	0.018	3.361	-0.261	-0.354	0.051	0.303	-0.261	0.000
109	B	114	ASN	0	0.018	0.004	6.188	0.110	0.110	0.000	0.000	0.000	0.000
110	B	115	ASN	0	-0.125	-0.068	3.561	0.252	0.422	0.002	-0.024	-0.149	0.000
111	B	116	ILE	0	0.006	-0.001	6.801	-0.118	-0.118	0.000	0.000	0.000	0.000
112	B	117	VAL	0	-0.004	0.016	9.805	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	118	LYS	1	0.973	1.001	11.151	-0.225	-0.225	0.000	0.000	0.000	0.000
114	B	119	CYS	0	-0.159	-0.087	10.171	-0.030	-0.030	0.000	0.000	0.000	0.000
115	B	120	GLN	0	-0.013	-0.026	12.782	-0.066	-0.066	0.000	0.000	0.000	0.000
116	B	121	LYS	1	0.958	0.989	15.245	-0.217	-0.217	0.000	0.000	0.000	0.000
117	B	122	LEU	0	0.037	0.033	13.660	-0.027	-0.027	0.000	0.000	0.000	0.000
118	B	123	THR	0	-0.080	-0.045	18.056	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	124	ASP	-1	-0.785	-0.921	20.142	0.305	0.305	0.000	0.000	0.000	0.000
120	B	125	ASP	-1	-0.784	-0.863	21.720	0.261	0.261	0.000	0.000	0.000	0.000
121	B	126	HIS	0	0.027	0.017	16.389	0.028	0.028	0.000	0.000	0.000	0.000
122	B	127	VAL	0	-0.040	-0.022	16.702	0.066	0.066	0.000	0.000	0.000	0.000
123	B	128	GLN	0	0.004	-0.007	18.118	0.049	0.049	0.000	0.000	0.000	0.000
124	B	129	PHE	0	0.038	0.033	14.817	0.042	0.042	0.000	0.000	0.000	0.000
125	B	130	LEU	0	-0.002	-0.012	11.707	0.059	0.059	0.000	0.000	0.000	0.000
126	B	131	ILE	0	0.020	0.000	14.823	0.107	0.107	0.000	0.000	0.000	0.000
127	B	132	TYR	0	0.018	0.029	16.905	0.087	0.087	0.000	0.000	0.000	0.000
128	B	133	GLN	0	0.068	0.033	12.820	0.028	0.028	0.000	0.000	0.000	0.000
129	B	134	ILE	0	-0.049	-0.022	12.485	0.168	0.168	0.000	0.000	0.000	0.000
130	B	135	LEU	0	-0.064	-0.055	12.832	-0.005	-0.005	0.000	0.000	0.000	0.000
131	B	136	ARG	1	0.813	0.905	14.422	-0.256	-0.256	0.000	0.000	0.000	0.000
132	B	137	GLY	0	-0.021	-0.001	10.437	-0.118	-0.118	0.000	0.000	0.000	0.000
133	B	138	LEU	0	-0.018	-0.044	9.701	-0.147	-0.147	0.000	0.000	0.000	0.000
134	B	139	LYS	1	0.947	0.999	11.619	-0.203	-0.203	0.000	0.000	0.000	0.000
135	B	140	TYR	0	0.054	0.036	8.187	-0.168	-0.168	0.000	0.000	0.000	0.000
136	B	141	ILE	0	0.010	0.014	5.686	-0.147	-0.147	0.000	0.000	0.000	0.000
137	B	142	HIS	0	-0.105	-0.076	9.062	-0.160	-0.160	0.000	0.000	0.000	0.000
138	B	143	SER	0	-0.080	-0.060	12.081	-0.048	-0.048	0.000	0.000	0.000	0.000
139	B	144	ALA	0	-0.010	0.005	9.811	-0.018	-0.018	0.000	0.000	0.000	0.000
140	B	145	ASP	-1	-0.908	-0.940	11.085	-0.217	-0.217	0.000	0.000	0.000	0.000
141	B	146	ILE	0	-0.058	-0.023	5.490	-0.055	-0.055	0.000	0.000	0.000	0.000
142	B	147	ILE	0	0.004	-0.003	8.838	0.155	0.155	0.000	0.000	0.000	0.000
143	B	148	HIS	0	-0.053	-0.029	6.146	-1.157	-1.157	0.000	0.000	0.000	0.000
144	B	149	ARG	1	0.885	0.938	7.187	-0.521	-0.521	0.000	0.000	0.000	0.000
145	B	150	ASP	-1	-0.892	-0.920	8.972	2.583	2.583	0.000	0.000	0.000	0.000
146	B	151	LEU	0	0.018	0.033	9.175	0.724	0.724	0.000	0.000	0.000	0.000
147	B	152	LYS	1	0.865	0.900	8.825	-3.956	-3.956	0.000	0.000	0.000	0.000
148	B	153	PRO	0	0.048	0.009	9.462	0.444	0.444	0.000	0.000	0.000	0.000
149	B	154	SER	0	-0.009	0.008	6.141	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	155	ASN	0	-0.065	-0.030	5.511	-0.147	-0.147	0.000	0.000	0.000	0.000
151	B	156	LEU	0	0.040	0.028	7.060	0.473	0.473	0.000	0.000	0.000	0.000
152	B	157	ALA	0	0.017	0.006	3.232	-1.777	-0.649	0.105	-0.370	-0.863	0.002
153	B	158	VAL	0	-0.031	-0.042	5.026	-0.219	-0.219	0.000	0.000	0.000	0.000
154	B	159	ASN	0	0.020	0.014	6.250	-0.308	-0.308	0.000	0.000	0.000	0.000
155	B	160	GLU	-1	-0.898	-0.949	7.868	-0.281	-0.281	0.000	0.000	0.000	0.000
156	B	161	ASP	-1	-0.950	-0.981	10.333	0.341	0.341	0.000	0.000	0.000	0.000
157	B	162	CYS	0	-0.056	-0.044	10.974	0.017	0.017	0.000	0.000	0.000	0.000
158	B	163	GLU	-1	-0.890	-0.906	10.816	0.503	0.503	0.000	0.000	0.000	0.000
159	B	164	LEU	0	-0.020	-0.030	8.534	0.342	0.342	0.000	0.000	0.000	0.000
160	B	165	LYS	1	0.887	0.934	5.371	-0.779	-0.779	0.000	0.000	0.000	0.000
161	B	166	ILE	0	-0.006	0.005	5.729	0.699	0.699	0.000	0.000	0.000	0.000
162	B	167	LEU	0	-0.009	-0.006	2.284	-6.387	-2.304	6.587	-2.003	-8.668	0.005
163	B	168	ASP	-1	-0.877	-0.961	1.769	6.502	1.776	13.378	-4.279	-4.373	0.037
164	B	169	PHE	0	0.012	-0.008	2.674	-10.334	-8.268	3.160	0.247	-5.473	-0.018
165	B	170	GLY	0	0.067	0.029	2.223	-1.839	-2.994	5.061	-1.410	-2.496	-0.018
166	B	171	LEU	0	0.019	0.018	2.453	-2.184	-0.880	0.978	-0.362	-1.920	0.002
167	B	172	ALA	0	-0.009	-0.010	5.263	-0.597	-0.582	-0.001	-0.002	-0.013	0.000
168	B	173	ARG	1	0.862	0.898	7.999	-0.615	-0.615	0.000	0.000	0.000	0.000
169	B	174	HIS	0	-0.057	-0.019	12.060	0.050	0.050	0.000	0.000	0.000	0.000
170	B	175	THR	0	0.034	0.021	15.054	0.164	0.164	0.000	0.000	0.000	0.000
171	B	176	ASP	-1	-0.760	-0.863	17.088	0.860	0.860	0.000	0.000	0.000	0.000
172	B	177	ASP	-1	-0.941	-0.962	19.878	0.489	0.489	0.000	0.000	0.000	0.000
173	B	178	GLU	-1	-0.821	-0.917	18.641	0.748	0.748	0.000	0.000	0.000	0.000
174	B	179	MET	0	-0.009	0.009	13.575	0.006	0.006	0.000	0.000	0.000	0.000
175	B	180	THR	0	0.002	0.000	18.690	0.073	0.073	0.000	0.000	0.000	0.000
176	B	181	GLY	0	-0.044	-0.005	20.560	-0.029	-0.029	0.000	0.000	0.000	0.000
177	B	182	TYR	0	-0.085	-0.063	17.684	-0.052	-0.052	0.000	0.000	0.000	0.000
178	B	183	VAL	0	-0.047	-0.006	14.714	0.051	0.051	0.000	0.000	0.000	0.000
179	B	184	ALA	0	0.047	0.019	17.129	-0.072	-0.072	0.000	0.000	0.000	0.000
180	B	185	THR	0	-0.053	-0.003	14.865	-0.053	-0.053	0.000	0.000	0.000	0.000
181	B	186	ARG	1	0.831	0.893	16.929	-0.735	-0.735	0.000	0.000	0.000	0.000
182	B	187	TRP	0	-0.034	-0.027	14.990	0.144	0.144	0.000	0.000	0.000	0.000
183	B	188	TYR	0	0.026	-0.005	13.927	-0.023	-0.023	0.000	0.000	0.000	0.000
184	B	189	ARG	1	0.818	0.893	13.745	-1.253	-1.253	0.000	0.000	0.000	0.000
185	B	190	ALA	0	0.041	0.009	16.917	-0.100	-0.100	0.000	0.000	0.000	0.000
186	B	191	PRO	0	-0.005	0.005	18.899	-0.005	-0.005	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.799	-0.890	19.817	0.542	0.542	0.000	0.000	0.000	0.000
188	B	193	ILE	0	-0.051	-0.035	14.236	-0.024	-0.024	0.000	0.000	0.000	0.000
189	B	194	MET	0	-0.014	0.030	18.838	0.019	0.019	0.000	0.000	0.000	0.000
190	B	195	LEU	0	-0.039	-0.038	20.964	-0.039	-0.039	0.000	0.000	0.000	0.000
191	B	196	ASN	0	0.008	0.022	21.808	-0.014	-0.014	0.000	0.000	0.000	0.000
192	B	197	TRP	0	0.026	-0.001	23.882	-0.036	-0.036	0.000	0.000	0.000	0.000
193	B	198	MET	0	-0.042	0.019	24.449	-0.040	-0.040	0.000	0.000	0.000	0.000
194	B	199	HIS	0	0.010	0.005	21.459	0.011	0.011	0.000	0.000	0.000	0.000
195	B	200	TYR	0	-0.005	0.002	14.639	0.045	0.045	0.000	0.000	0.000	0.000
196	B	201	ASN	0	0.051	0.016	17.783	-0.008	-0.008	0.000	0.000	0.000	0.000
197	B	202	GLN	0	0.064	0.015	13.230	0.056	0.056	0.000	0.000	0.000	0.000
198	B	203	THR	0	-0.012	0.003	14.853	0.106	0.106	0.000	0.000	0.000	0.000
199	B	204	VAL	0	-0.032	-0.021	13.550	0.028	0.028	0.000	0.000	0.000	0.000
200	B	205	ASP	-1	-0.735	-0.863	11.073	1.285	1.285	0.000	0.000	0.000	0.000
201	B	206	ILE	0	-0.024	-0.010	13.802	0.082	0.082	0.000	0.000	0.000	0.000
202	B	207	TRP	0	-0.002	0.014	17.161	-0.075	-0.075	0.000	0.000	0.000	0.000
203	B	208	SER	0	-0.010	-0.016	14.282	-0.017	-0.017	0.000	0.000	0.000	0.000
204	B	209	VAL	0	0.027	0.025	14.958	0.058	0.058	0.000	0.000	0.000	0.000
205	B	210	GLY	0	0.050	0.016	17.174	-0.046	-0.046	0.000	0.000	0.000	0.000
206	B	211	CYS	0	-0.065	-0.034	18.668	-0.071	-0.071	0.000	0.000	0.000	0.000
207	B	212	ILE	0	0.010	0.016	13.108	-0.049	-0.049	0.000	0.000	0.000	0.000
208	B	213	MET	0	-0.003	0.013	16.172	-0.069	-0.069	0.000	0.000	0.000	0.000
209	B	214	ALA	0	0.002	-0.004	18.570	-0.059	-0.059	0.000	0.000	0.000	0.000
210	B	215	GLU	-1	-0.855	-0.902	14.054	0.822	0.822	0.000	0.000	0.000	0.000
211	B	216	LEU	0	-0.010	-0.015	13.153	-0.072	-0.072	0.000	0.000	0.000	0.000
212	B	217	LEU	0	-0.028	-0.024	16.722	-0.075	-0.075	0.000	0.000	0.000	0.000
213	B	218	THR	0	-0.099	-0.040	19.799	-0.055	-0.055	0.000	0.000	0.000	0.000
214	B	219	GLY	0	-0.001	0.017	17.066	-0.041	-0.041	0.000	0.000	0.000	0.000
215	B	220	ARG	1	0.927	0.957	17.640	-0.338	-0.338	0.000	0.000	0.000	0.000
216	B	221	THR	0	0.024	0.023	16.270	-0.010	-0.010	0.000	0.000	0.000	0.000
217	B	222	LEU	0	0.005	0.015	18.621	-0.049	-0.049	0.000	0.000	0.000	0.000
218	B	223	PHE	0	0.002	-0.012	20.981	-0.047	-0.047	0.000	0.000	0.000	0.000
219	B	224	PRO	0	0.020	0.013	19.762	0.061	0.061	0.000	0.000	0.000	0.000
220	B	225	GLY	0	0.047	0.019	21.323	-0.059	-0.059	0.000	0.000	0.000	0.000
221	B	226	THR	0	-0.057	-0.024	22.341	0.038	0.038	0.000	0.000	0.000	0.000
222	B	227	ASP	-1	-0.815	-0.910	23.871	0.484	0.484	0.000	0.000	0.000	0.000
223	B	228	HIS	0	0.060	0.001	20.836	0.030	0.030	0.000	0.000	0.000	0.000
224	B	229	ILE	0	-0.001	-0.002	25.523	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	230	ASP	-1	-0.917	-0.951	27.251	0.424	0.424	0.000	0.000	0.000	0.000
226	B	231	GLN	0	0.018	0.000	21.736	0.001	0.001	0.000	0.000	0.000	0.000
227	B	232	LEU	0	0.051	0.016	25.776	-0.008	-0.008	0.000	0.000	0.000	0.000
228	B	233	LYS	1	0.907	0.953	27.137	-0.340	-0.340	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.052	-0.027	24.949	-0.029	-0.029	0.000	0.000	0.000	0.000
230	B	235	ILE	0	0.032	0.036	23.167	-0.016	-0.016	0.000	0.000	0.000	0.000
231	B	236	LEU	0	-0.017	-0.025	26.848	-0.019	-0.019	0.000	0.000	0.000	0.000
232	B	237	ARG	1	0.900	0.950	30.102	-0.356	-0.356	0.000	0.000	0.000	0.000
233	B	238	LEU	0	0.000	0.012	26.515	-0.019	-0.019	0.000	0.000	0.000	0.000
234	B	239	VAL	0	-0.019	-0.014	26.424	-0.012	-0.012	0.000	0.000	0.000	0.000
235	B	240	GLY	0	-0.025	0.006	29.805	-0.021	-0.021	0.000	0.000	0.000	0.000
236	B	241	THR	0	-0.016	-0.029	31.119	0.015	0.015	0.000	0.000	0.000	0.000
237	B	242	PRO	0	0.007	-0.003	30.254	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	243	GLY	0	0.064	0.039	32.074	-0.017	-0.017	0.000	0.000	0.000	0.000
239	B	244	ALA	0	0.025	-0.007	33.979	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	245	GLU	-1	-0.934	-0.966	32.104	0.185	0.185	0.000	0.000	0.000	0.000
241	B	246	LEU	0	0.026	0.003	27.603	-0.009	-0.009	0.000	0.000	0.000	0.000
242	B	247	LEU	0	-0.018	-0.015	31.510	0.000	0.000	0.000	0.000	0.000	0.000
243	B	248	LYS	1	0.907	0.957	34.231	-0.155	-0.155	0.000	0.000	0.000	0.000
244	B	249	LYS	1	0.826	0.912	28.913	-0.227	-0.227	0.000	0.000	0.000	0.000
245	B	250	ILE	0	-0.063	-0.005	29.440	0.007	0.007	0.000	0.000	0.000	0.000
246	B	251	SER	0	0.019	-0.020	27.832	-0.015	-0.015	0.000	0.000	0.000	0.000
247	B	252	SER	0	-0.009	-0.006	29.120	-0.020	-0.020	0.000	0.000	0.000	0.000
248	B	253	GLU	-1	-0.918	-0.986	30.928	0.174	0.174	0.000	0.000	0.000	0.000
249	B	254	SER	0	0.051	0.022	32.615	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	255	ALA	0	-0.003	-0.006	28.779	0.002	0.002	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.931	0.987	30.710	-0.178	-0.178	0.000	0.000	0.000	0.000
252	B	257	ASN	0	-0.025	-0.016	33.357	-0.005	-0.005	0.000	0.000	0.000	0.000
253	B	258	TYR	0	0.013	0.015	29.703	-0.006	-0.006	0.000	0.000	0.000	0.000
254	B	259	ILE	0	-0.003	-0.004	28.921	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	260	GLN	0	-0.059	-0.025	33.114	-0.005	-0.005	0.000	0.000	0.000	0.000
256	B	261	SER	0	-0.068	-0.037	36.263	0.002	0.002	0.000	0.000	0.000	0.000
257	B	262	LEU	0	0.001	0.021	32.296	-0.004	-0.004	0.000	0.000	0.000	0.000
258	B	263	THR	0	0.001	-0.009	36.918	-0.006	-0.006	0.000	0.000	0.000	0.000
259	B	264	GLN	0	0.009	0.014	37.532	0.016	0.016	0.000	0.000	0.000	0.000
260	B	265	MET	0	-0.014	-0.003	34.117	-0.012	-0.012	0.000	0.000	0.000	0.000
261	B	266	PRO	0	0.038	0.011	35.725	0.007	0.007	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.885	0.956	32.441	-0.253	-0.253	0.000	0.000	0.000	0.000
263	B	268	MET	0	-0.019	0.003	32.617	-0.014	-0.014	0.000	0.000	0.000	0.000
264	B	269	ASN	0	-0.007	-0.011	33.199	0.014	0.014	0.000	0.000	0.000	0.000
265	B	270	PHE	0	0.084	0.033	26.687	0.001	0.001	0.000	0.000	0.000	0.000
266	B	271	ALA	0	0.002	0.013	30.042	0.005	0.005	0.000	0.000	0.000	0.000
267	B	272	ASN	0	-0.058	-0.053	31.814	0.001	0.001	0.000	0.000	0.000	0.000
268	B	273	VAL	0	-0.001	0.023	26.964	-0.004	-0.004	0.000	0.000	0.000	0.000
269	B	274	PHE	0	-0.008	0.001	23.948	0.003	0.003	0.000	0.000	0.000	0.000
270	B	275	ILE	0	0.025	0.011	27.876	-0.013	-0.013	0.000	0.000	0.000	0.000
271	B	276	GLY	0	-0.047	-0.028	28.731	0.006	0.006	0.000	0.000	0.000	0.000
272	B	277	ALA	0	-0.010	0.010	25.824	-0.005	-0.005	0.000	0.000	0.000	0.000
273	B	278	ASN	0	0.022	-0.001	26.494	-0.022	-0.022	0.000	0.000	0.000	0.000
274	B	279	PRO	0	0.034	0.000	28.188	0.017	0.017	0.000	0.000	0.000	0.000
275	B	280	LEU	0	0.026	0.018	28.886	0.006	0.006	0.000	0.000	0.000	0.000
276	B	281	ALA	0	0.064	0.036	24.181	0.016	0.016	0.000	0.000	0.000	0.000
277	B	282	VAL	0	-0.024	-0.009	25.872	0.030	0.030	0.000	0.000	0.000	0.000
278	B	283	ASP	-1	-0.881	-0.946	28.301	0.255	0.255	0.000	0.000	0.000	0.000
279	B	284	LEU	0	0.001	-0.010	23.065	0.005	0.005	0.000	0.000	0.000	0.000
280	B	285	LEU	0	-0.011	-0.013	23.068	0.028	0.028	0.000	0.000	0.000	0.000
281	B	286	GLU	-1	-0.881	-0.943	25.456	0.308	0.308	0.000	0.000	0.000	0.000
282	B	287	LYS	1	0.867	0.945	25.954	-0.252	-0.252	0.000	0.000	0.000	0.000
283	B	288	MET	0	-0.024	-0.010	21.168	0.019	0.019	0.000	0.000	0.000	0.000
284	B	289	LEU	0	-0.044	-0.016	22.096	0.037	0.037	0.000	0.000	0.000	0.000
285	B	290	VAL	0	0.028	0.025	23.968	-0.037	-0.037	0.000	0.000	0.000	0.000
286	B	291	LEU	0	0.001	-0.004	24.369	0.027	0.027	0.000	0.000	0.000	0.000
287	B	292	ASP	-1	-0.845	-0.915	25.881	0.260	0.260	0.000	0.000	0.000	0.000
288	B	293	SER	0	0.012	-0.013	21.291	-0.015	-0.015	0.000	0.000	0.000	0.000
289	B	294	ASP	-1	-0.883	-0.941	22.794	0.233	0.233	0.000	0.000	0.000	0.000
290	B	295	LYS	1	0.890	0.943	25.318	-0.205	-0.205	0.000	0.000	0.000	0.000
291	B	296	ARG	1	0.731	0.865	19.417	-0.535	-0.535	0.000	0.000	0.000	0.000
292	B	297	ILE	0	-0.010	0.009	22.121	-0.019	-0.019	0.000	0.000	0.000	0.000
293	B	298	THR	0	0.017	-0.014	19.620	0.043	0.043	0.000	0.000	0.000	0.000
294	B	299	ALA	0	0.102	0.032	16.203	-0.006	-0.006	0.000	0.000	0.000	0.000
295	B	300	ALA	0	0.012	-0.002	18.175	-0.002	-0.002	0.000	0.000	0.000	0.000
296	B	301	GLN	0	-0.004	-0.001	20.373	0.007	0.007	0.000	0.000	0.000	0.000
297	B	302	ALA	0	-0.022	-0.004	19.883	-0.007	-0.007	0.000	0.000	0.000	0.000
298	B	303	LEU	0	-0.005	-0.005	17.175	0.003	0.003	0.000	0.000	0.000	0.000
299	B	304	ALA	0	0.030	0.024	21.272	-0.018	-0.018	0.000	0.000	0.000	0.000
300	B	305	HIS	0	-0.080	-0.029	24.671	-0.007	-0.007	0.000	0.000	0.000	0.000
301	B	306	ALA	0	0.034	0.003	26.423	0.004	0.004	0.000	0.000	0.000	0.000
302	B	307	TYR	0	-0.105	-0.049	21.745	0.006	0.006	0.000	0.000	0.000	0.000
303	B	308	PHE	0	0.017	0.014	20.719	0.022	0.022	0.000	0.000	0.000	0.000
304	B	309	ALA	0	0.018	0.006	25.270	-0.015	-0.015	0.000	0.000	0.000	0.000
305	B	310	GLN	0	-0.117	-0.075	24.751	-0.023	-0.023	0.000	0.000	0.000	0.000
306	B	311	TYR	0	-0.047	-0.050	20.348	0.008	0.008	0.000	0.000	0.000	0.000
307	B	312	HIS	0	-0.076	-0.007	22.634	-0.020	-0.020	0.000	0.000	0.000	0.000
308	B	313	ASP	-1	-0.816	-0.927	23.471	0.034	0.034	0.000	0.000	0.000	0.000
309	B	314	PRO	0	-0.058	-0.017	22.199	0.006	0.006	0.000	0.000	0.000	0.000
310	B	315	ASP	-1	-0.987	-0.984	21.989	-0.018	-0.018	0.000	0.000	0.000	0.000
311	B	316	ASP	-1	-0.859	-0.930	20.154	0.062	0.062	0.000	0.000	0.000	0.000
312	B	317	GLU	-1	-0.867	-0.934	17.657	0.222	0.222	0.000	0.000	0.000	0.000
313	B	318	PRO	0	-0.065	-0.034	15.875	-0.020	-0.020	0.000	0.000	0.000	0.000
314	B	319	VAL	0	-0.031	-0.039	14.589	0.032	0.032	0.000	0.000	0.000	0.000
315	B	320	ALA	0	0.008	-0.001	11.158	-0.051	-0.051	0.000	0.000	0.000	0.000
316	B	321	ASP	-1	-0.929	-0.952	12.946	-0.523	-0.523	0.000	0.000	0.000	0.000
317	B	322	PRO	0	-0.046	-0.038	12.854	-0.101	-0.101	0.000	0.000	0.000	0.000
318	B	323	TYR	0	0.034	0.029	6.945	-0.190	-0.190	0.000	0.000	0.000	0.000
319	B	324	ASP	-1	-0.869	-0.902	12.004	-0.422	-0.422	0.000	0.000	0.000	0.000
320	B	325	GLN	0	0.057	0.011	9.972	-0.191	-0.191	0.000	0.000	0.000	0.000
321	B	326	SER	0	-0.048	-0.057	12.265	0.065	0.065	0.000	0.000	0.000	0.000
322	B	327	PHE	0	-0.052	-0.018	8.454	0.071	0.071	0.000	0.000	0.000	0.000
323	B	328	GLU	-1	-0.768	-0.887	9.783	-0.257	-0.257	0.000	0.000	0.000	0.000
324	B	329	SER	0	-0.067	-0.030	14.086	0.064	0.064	0.000	0.000	0.000	0.000
325	B	330	ARG	1	0.950	0.984	16.901	0.362	0.362	0.000	0.000	0.000	0.000
326	B	331	ASP	-1	-0.922	-0.961	17.504	-0.004	-0.004	0.000	0.000	0.000	0.000
327	B	332	LEU	0	0.009	0.005	17.311	-0.003	-0.003	0.000	0.000	0.000	0.000
328	B	333	LEU	0	-0.019	-0.013	19.925	0.035	0.035	0.000	0.000	0.000	0.000
329	B	334	ILE	0	-0.019	-0.022	17.695	-0.030	-0.030	0.000	0.000	0.000	0.000
330	B	335	ASP	-1	-0.882	-0.959	17.951	-0.280	-0.280	0.000	0.000	0.000	0.000
331	B	336	GLU	-1	-0.855	-0.922	18.974	-0.265	-0.265	0.000	0.000	0.000	0.000
332	B	337	TRP	0	-0.026	-0.001	13.295	-0.075	-0.075	0.000	0.000	0.000	0.000
333	B	338	LYS	1	0.903	0.961	14.428	0.167	0.167	0.000	0.000	0.000	0.000
334	B	339	SER	0	0.005	-0.019	15.952	-0.076	-0.076	0.000	0.000	0.000	0.000
335	B	340	LEU	0	0.010	0.015	14.252	-0.045	-0.045	0.000	0.000	0.000	0.000
336	B	341	THR	0	-0.025	-0.022	10.508	-0.172	-0.172	0.000	0.000	0.000	0.000
337	B	342	TYR	0	0.011	-0.003	12.740	-0.140	-0.140	0.000	0.000	0.000	0.000
338	B	343	ASP	-1	-0.867	-0.933	15.740	-0.647	-0.647	0.000	0.000	0.000	0.000
339	B	344	GLU	-1	-0.969	-0.991	10.519	-1.471	-1.471	0.000	0.000	0.000	0.000
340	B	345	VAL	0	0.007	0.002	11.673	-0.172	-0.172	0.000	0.000	0.000	0.000
341	B	346	ILE	0	-0.025	-0.007	13.234	0.024	0.024	0.000	0.000	0.000	0.000
342	B	347	SER	0	-0.035	-0.019	14.721	-0.028	-0.028	0.000	0.000	0.000	0.000
343	B	348	PHE	0	-0.038	-0.009	10.580	-0.068	-0.068	0.000	0.000	0.000	0.000
344	B	349	VAL	0	0.000	-0.006	14.064	0.143	0.143	0.000	0.000	0.000	0.000
345	B	350	PRO	0	-0.090	-0.035	12.734	-0.067	-0.067	0.000	0.000	0.000	0.000
346	B	351	PRO	-1	-0.942	-0.958	11.918	-0.765	-0.765	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(B:361:38P)