FMO DATABASE

FMODB ID: XNZQX

Calculation Name: 3MVL-B-Xray9

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: 2017-05-17

Reference:

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandResidueName	38P
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5764402.391329
FMO2-HF: Nuclear repulsion	5624125.483085
FMO2-HF: Total energy	-140276.908244
FMO2-MP2: Total energy	-140687.192361

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.
-86.159	-64.121	98.346	-32.940	-87.448	0.009

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.
-86.159	-64.121	98.346	-32.94	-87.448	-0.009

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 : -0.008 / q_NPA : 0.002

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	0.815	0.894	15.686	0.538	0.538	0.000	0.000	0.000	0.000
2	B	7	THR	0	0.037	0.025	18.685	0.023	0.023	0.000	0.000	0.000	0.000
3	B	8	PHE	0	-0.012	-0.006	13.345	-0.029	-0.029	0.000	0.000	0.000	0.000
4	B	9	TYR	0	-0.019	0.013	14.718	0.040	0.040	0.000	0.000	0.000	0.000
5	B	10	ARG	1	0.996	0.994	16.439	0.052	0.052	0.000	0.000	0.000	0.000
6	B	11	GLN	0	0.029	-0.010	15.226	-0.032	-0.032	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.944	-0.965	16.480	0.161	0.161	0.000	0.000	0.000	0.000
8	B	13	LEU	0	-0.011	0.004	12.416	-0.011	-0.011	0.000	0.000	0.000	0.000
9	B	14	ASN	0	-0.028	-0.026	13.540	0.067	0.067	0.000	0.000	0.000	0.000
10	B	15	LYS	1	0.973	0.998	16.069	-0.218	-0.218	0.000	0.000	0.000	0.000
11	B	16	THR	0	-0.021	-0.012	13.095	-0.092	-0.092	0.000	0.000	0.000	0.000
12	B	17	ILE	0	0.033	0.011	16.125	-0.026	-0.026	0.000	0.000	0.000	0.000
13	B	18	TRP	0	0.001	0.026	7.023	-0.063	-0.063	0.000	0.000	0.000	0.000
14	B	19	GLU	-1	-0.883	-0.975	12.791	-0.264	-0.264	0.000	0.000	0.000	0.000
15	B	20	VAL	0	-0.025	-0.001	10.031	-0.097	-0.097	0.000	0.000	0.000	0.000
16	B	21	PRO	0	-0.019	-0.004	11.688	0.067	0.067	0.000	0.000	0.000	0.000
17	B	22	GLU	-1	-0.813	-0.903	14.744	-0.392	-0.392	0.000	0.000	0.000	0.000
18	B	23	ARG	1	0.758	0.828	12.618	0.966	0.966	0.000	0.000	0.000	0.000
19	B	24	TYR	0	-0.042	-0.043	9.543	0.003	0.003	0.000	0.000	0.000	0.000
20	B	25	GLN	0	0.052	0.028	12.778	0.058	0.058	0.000	0.000	0.000	0.000
21	B	26	ASN	0	-0.054	-0.040	12.855	-0.037	-0.037	0.000	0.000	0.000	0.000
22	B	27	LEU	0	0.037	0.019	9.915	-0.017	-0.017	0.000	0.000	0.000	0.000
23	B	28	SER	0	-0.007	-0.013	8.394	0.008	0.008	0.000	0.000	0.000	0.000
24	B	29	PRO	0	-0.012	-0.009	8.704	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.014	0.000	3.454	-1.055	-0.190	0.014	-0.144	-0.736	0.000
26	B	31	GLY	0	-0.005	0.006	5.680	-0.460	-0.460	0.000	0.000	0.000	0.000
27	B	32	SER	0	-0.047	-0.030	5.816	0.321	0.321	0.000	0.000	0.000	0.000
28	B	33	GLY	0	0.062	0.046	1.888	0.867	0.143	4.254	-2.569	-0.961	0.015
29	B	34	ALA	0	-0.029	-0.011	2.835	-0.009	-1.945	-0.028	2.277	-0.313	-0.002
30	B	35	TYR	0	-0.003	-0.015	5.225	-0.586	-0.399	-0.001	-0.002	-0.184	0.000
31	B	36	GLY	0	0.057	0.026	7.199	-0.221	-0.221	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.046	-0.021	6.725	0.677	0.677	0.000	0.000	0.000	0.000
33	B	38	VAL	0	0.042	0.023	2.582	-3.987	-1.179	2.311	-1.282	-3.837	0.010
34	B	39	CYS	0	-0.045	-0.036	5.479	-0.847	-0.847	0.000	0.000	0.000	0.000
35	B	40	ALA	0	0.022	0.032	5.437	-0.169	-0.169	0.000	0.000	0.000	0.000
36	B	41	ALA	0	-0.010	-0.003	7.397	0.014	0.014	0.000	0.000	0.000	0.000
37	B	42	PHE	0	-0.018	-0.005	9.327	-0.026	-0.026	0.000	0.000	0.000	0.000
38	B	43	ASP	-1	-0.708	-0.808	10.985	-0.850	-0.850	0.000	0.000	0.000	0.000
39	B	44	THR	0	-0.002	0.014	12.895	0.022	0.022	0.000	0.000	0.000	0.000
40	B	45	LYS	1	0.938	0.965	15.110	0.672	0.672	0.000	0.000	0.000	0.000
41	B	46	THR	0	-0.024	-0.017	12.884	0.038	0.038	0.000	0.000	0.000	0.000
42	B	47	GLY	0	-0.009	0.001	14.841	0.051	0.051	0.000	0.000	0.000	0.000
43	B	48	LEU	0	0.046	0.022	9.492	0.045	0.045	0.000	0.000	0.000	0.000
44	B	49	ARG	1	0.912	0.954	5.678	0.592	0.592	0.000	0.000	0.000	0.000
45	B	50	VAL	0	0.004	0.012	6.064	0.164	0.164	0.000	0.000	0.000	0.000
46	B	51	ALA	0	-0.004	-0.011	2.557	-0.827	0.477	0.770	-0.589	-1.484	0.002
47	B	52	VAL	0	-0.013	-0.012	2.966	-3.338	-1.876	0.280	-0.708	-1.033	-0.007
48	B	53	LYS	1	0.851	0.917	2.144	-14.183	-10.275	5.829	-2.476	-7.261	0.023
49	B	54	LYS	1	0.836	0.920	3.891	-1.352	-1.165	0.004	-0.001	-0.189	0.000
50	B	55	LEU	0	0.036	0.013	4.548	0.681	0.823	-0.001	-0.005	-0.136	0.000
51	B	56	SER	0	-0.024	-0.035	8.014	-0.125	-0.125	0.000	0.000	0.000	0.000
52	B	57	ARG	1	0.871	0.939	11.545	-0.382	-0.382	0.000	0.000	0.000	0.000
53	B	58	PRO	0	0.088	0.046	10.709	0.060	0.060	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.066	0.049	12.724	-0.043	-0.043	0.000	0.000	0.000	0.000
55	B	60	GLN	0	0.011	0.010	16.211	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	61	SER	0	-0.002	-0.008	15.650	0.025	0.025	0.000	0.000	0.000	0.000
57	B	62	ILE	0	0.107	0.054	15.878	-0.045	-0.045	0.000	0.000	0.000	0.000
58	B	63	ILE	0	0.025	0.013	13.307	-0.058	-0.058	0.000	0.000	0.000	0.000
59	B	64	HIS	0	-0.149	-0.076	11.732	0.212	0.212	0.000	0.000	0.000	0.000
60	B	65	ALA	0	0.058	0.035	11.163	-0.143	-0.143	0.000	0.000	0.000	0.000
61	B	66	LYS	1	0.864	0.949	12.232	0.051	0.051	0.000	0.000	0.000	0.000
62	B	67	ARG	1	0.870	0.938	7.623	-0.888	-0.888	0.000	0.000	0.000	0.000
63	B	68	THR	0	-0.033	-0.038	6.917	-0.251	-0.251	0.000	0.000	0.000	0.000
64	B	69	TYR	0	0.041	0.026	7.574	-0.586	-0.586	0.000	0.000	0.000	0.000
65	B	70	ARG	1	0.760	0.867	5.716	-0.067	-0.067	0.000	0.000	0.000	0.000
66	B	71	GLU	-1	-0.819	-0.904	2.374	-9.956	-6.370	3.795	-2.331	-5.050	-0.025
67	B	72	LEU	0	-0.006	-0.008	3.127	-3.256	-1.948	0.097	-0.660	-0.745	-0.007
68	B	73	ARG	1	0.920	0.971	5.906	1.556	1.556	0.000	0.000	0.000	0.000
69	B	74	LEU	0	-0.022	0.009	2.253	-0.258	-0.293	3.015	-0.724	-2.256	0.000
70	B	75	LEU	0	-0.007	0.006	1.768	-1.651	-3.190	11.731	-2.361	-7.831	0.005
71	B	76	LYS	1	0.807	0.904	4.560	2.110	2.225	0.001	-0.025	-0.092	0.000
72	B	77	HIS	0	-0.065	-0.011	6.952	0.333	0.333	0.000	0.000	0.000	0.000
73	B	78	MET	0	-0.066	-0.058	4.889	0.401	0.401	0.000	0.000	0.000	0.000
74	B	79	LYS	1	0.951	0.994	7.188	1.012	1.012	0.000	0.000	0.000	0.000
75	B	80	HIS	0	0.048	-0.010	9.585	0.168	0.168	0.000	0.000	0.000	0.000
76	B	81	GLU	-1	-0.857	-0.926	10.196	0.035	0.035	0.000	0.000	0.000	0.000
77	B	82	ASN	0	0.017	0.064	10.561	-0.045	-0.045	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.021	0.004	5.334	0.522	0.522	0.000	0.000	0.000	0.000
79	B	84	ILE	0	-0.067	-0.018	2.152	-2.513	-1.041	3.254	-0.954	-3.772	0.003
80	B	85	GLY	0	0.053	0.031	4.858	-0.747	-0.471	-0.001	-0.009	-0.267	0.000
81	B	86	LEU	0	-0.060	-0.034	4.527	-0.772	-0.473	0.000	-0.019	-0.279	0.000
82	B	87	LEU	0	-0.008	0.009	6.663	0.379	0.379	0.000	0.000	0.000	0.000
83	B	88	ASP	-1	-0.831	-0.929	7.365	-1.042	-1.042	0.000	0.000	0.000	0.000
84	B	89	VAL	0	-0.006	0.012	6.775	-0.616	-0.616	0.000	0.000	0.000	0.000
85	B	90	PHE	0	-0.005	0.013	8.397	0.344	0.344	0.000	0.000	0.000	0.000
86	B	91	THR	0	-0.019	-0.066	10.347	-0.044	-0.044	0.000	0.000	0.000	0.000
87	B	92	PRO	0	-0.007	0.011	13.080	0.010	0.010	0.000	0.000	0.000	0.000
88	B	93	ALA	0	-0.054	0.000	16.209	0.046	0.046	0.000	0.000	0.000	0.000
89	B	94	ARG	1	0.922	0.942	17.953	0.282	0.282	0.000	0.000	0.000	0.000
90	B	95	SER	0	0.008	0.011	20.788	0.006	0.006	0.000	0.000	0.000	0.000
91	B	96	LEU	0	0.090	0.046	19.158	-0.019	-0.019	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.964	-0.999	20.218	-0.293	-0.293	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.927	-0.945	20.335	-0.296	-0.296	0.000	0.000	0.000	0.000
94	B	99	PHE	0	-0.055	-0.021	12.196	0.007	0.007	0.000	0.000	0.000	0.000
95	B	100	ASN	0	-0.007	-0.029	15.838	0.051	0.051	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.856	-0.904	12.800	-0.133	-0.133	0.000	0.000	0.000	0.000
97	B	102	VAL	0	-0.006	-0.002	7.961	-0.082	-0.082	0.000	0.000	0.000	0.000
98	B	103	TYR	0	-0.032	-0.034	6.894	0.290	0.290	0.000	0.000	0.000	0.000
99	B	104	LEU	0	0.005	0.012	2.366	-2.100	-0.795	1.576	-0.601	-2.281	-0.002
100	B	105	VAL	0	-0.009	0.009	3.215	-1.293	-0.072	0.083	-0.563	-0.741	-0.005
101	B	106	THR	0	0.019	-0.001	1.745	-0.653	-3.662	12.377	-3.026	-6.342	-0.009
102	B	107	HIS	0	0.100	0.052	3.691	0.360	0.866	0.000	0.039	-0.546	0.000
103	B	108	LEU	0	-0.067	-0.029	2.204	-5.660	-3.479	5.344	-2.218	-5.307	0.000
104	B	109	MET	0	-0.016	0.013	2.344	-6.659	-4.350	2.407	-1.668	-3.048	0.022
105	B	110	GLY	0	0.063	0.032	2.289	-4.795	-3.768	3.455	-1.549	-2.933	-0.021
106	B	111	ALA	0	-0.055	-0.035	1.998	-3.740	-2.916	3.044	-1.969	-1.900	-0.005
107	B	112	ASP	-1	-0.825	-0.905	2.122	1.103	0.783	4.190	-0.334	-3.536	-0.015
108	B	113	LEU	0	0.074	0.018	3.359	-0.249	-0.341	0.051	0.303	-0.261	0.000
109	B	114	ASN	0	0.018	0.003	6.176	0.089	0.089	0.000	0.000	0.000	0.000
110	B	115	ASN	0	-0.118	-0.065	3.496	0.307	0.485	0.003	-0.026	-0.155	0.000
111	B	116	ILE	0	0.006	-0.003	6.790	-0.117	-0.117	0.000	0.000	0.000	0.000
112	B	117	VAL	0	-0.002	0.020	9.805	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	118	LYS	1	0.969	1.000	11.144	-0.261	-0.261	0.000	0.000	0.000	0.000
114	B	119	CYS	0	-0.164	-0.090	10.136	-0.031	-0.031	0.000	0.000	0.000	0.000
115	B	120	GLN	0	-0.014	-0.023	12.781	-0.064	-0.064	0.000	0.000	0.000	0.000
116	B	121	LYS	1	0.950	0.984	15.245	-0.227	-0.227	0.000	0.000	0.000	0.000
117	B	122	LEU	0	0.042	0.034	13.649	-0.024	-0.024	0.000	0.000	0.000	0.000
118	B	123	THR	0	-0.080	-0.045	18.055	-0.004	-0.004	0.000	0.000	0.000	0.000
119	B	124	ASP	-1	-0.795	-0.929	20.141	0.304	0.304	0.000	0.000	0.000	0.000
120	B	125	ASP	-1	-0.779	-0.854	21.718	0.266	0.266	0.000	0.000	0.000	0.000
121	B	126	HIS	0	0.037	0.021	16.382	0.029	0.029	0.000	0.000	0.000	0.000
122	B	127	VAL	0	-0.043	-0.022	16.701	0.067	0.067	0.000	0.000	0.000	0.000
123	B	128	GLN	0	0.004	-0.007	18.117	0.046	0.046	0.000	0.000	0.000	0.000
124	B	129	PHE	0	0.040	0.035	14.819	0.036	0.036	0.000	0.000	0.000	0.000
125	B	130	LEU	0	-0.004	-0.009	11.768	0.061	0.061	0.000	0.000	0.000	0.000
126	B	131	ILE	0	0.021	-0.001	14.822	0.100	0.100	0.000	0.000	0.000	0.000
127	B	132	TYR	0	0.012	0.030	16.854	0.077	0.077	0.000	0.000	0.000	0.000
128	B	133	GLN	0	0.072	0.033	12.825	0.023	0.023	0.000	0.000	0.000	0.000
129	B	134	ILE	0	-0.053	-0.023	12.439	0.162	0.162	0.000	0.000	0.000	0.000
130	B	135	LEU	0	-0.060	-0.058	12.785	-0.022	-0.022	0.000	0.000	0.000	0.000
131	B	136	ARG	1	0.796	0.875	14.453	-0.266	-0.266	0.000	0.000	0.000	0.000
132	B	137	GLY	0	-0.021	-0.002	10.460	-0.115	-0.115	0.000	0.000	0.000	0.000
133	B	138	LEU	0	-0.019	-0.045	9.624	-0.160	-0.160	0.000	0.000	0.000	0.000
134	B	139	LYS	1	0.942	0.996	11.568	-0.180	-0.180	0.000	0.000	0.000	0.000
135	B	140	TYR	0	0.049	0.034	8.190	-0.172	-0.172	0.000	0.000	0.000	0.000
136	B	141	ILE	0	0.010	0.011	5.718	-0.155	-0.155	0.000	0.000	0.000	0.000
137	B	142	HIS	0	-0.102	-0.075	9.044	-0.147	-0.147	0.000	0.000	0.000	0.000
138	B	143	SER	0	-0.087	-0.059	12.060	-0.037	-0.037	0.000	0.000	0.000	0.000
139	B	144	ALA	0	-0.014	0.001	9.810	-0.009	-0.009	0.000	0.000	0.000	0.000
140	B	145	ASP	-1	-0.906	-0.937	11.082	-0.299	-0.299	0.000	0.000	0.000	0.000
141	B	146	ILE	0	-0.059	-0.025	5.457	-0.103	-0.103	0.000	0.000	0.000	0.000
142	B	147	ILE	0	0.012	0.002	8.850	0.161	0.161	0.000	0.000	0.000	0.000
143	B	148	HIS	0	-0.060	-0.039	6.156	-1.178	-1.178	0.000	0.000	0.000	0.000
144	B	149	ARG	1	0.890	0.956	7.187	-0.305	-0.305	0.000	0.000	0.000	0.000
145	B	150	ASP	-1	-0.839	-0.886	9.004	2.499	2.499	0.000	0.000	0.000	0.000
146	B	151	LEU	0	0.010	0.027	9.159	0.689	0.689	0.000	0.000	0.000	0.000
147	B	152	LYS	1	0.801	0.856	8.767	-3.821	-3.821	0.000	0.000	0.000	0.000
148	B	153	PRO	0	0.054	0.011	9.461	0.435	0.435	0.000	0.000	0.000	0.000
149	B	154	SER	0	-0.015	0.005	6.155	0.021	0.021	0.000	0.000	0.000	0.000
150	B	155	ASN	0	-0.054	-0.027	5.520	-0.037	-0.037	0.000	0.000	0.000	0.000
151	B	156	LEU	0	0.040	0.030	7.101	0.438	0.438	0.000	0.000	0.000	0.000
152	B	157	ALA	0	0.019	0.007	3.234	-1.787	-0.662	0.106	-0.369	-0.862	0.002
153	B	158	VAL	0	-0.031	-0.044	5.030	-0.235	-0.235	0.000	0.000	0.000	0.000
154	B	159	ASN	0	0.022	0.013	6.249	-0.331	-0.331	0.000	0.000	0.000	0.000
155	B	160	GLU	-1	-0.903	-0.949	7.868	-0.207	-0.207	0.000	0.000	0.000	0.000
156	B	161	ASP	-1	-0.948	-0.983	10.333	0.393	0.393	0.000	0.000	0.000	0.000
157	B	162	CYS	0	-0.050	-0.041	10.942	0.021	0.021	0.000	0.000	0.000	0.000
158	B	163	GLU	-1	-0.896	-0.908	10.795	0.531	0.531	0.000	0.000	0.000	0.000
159	B	164	LEU	0	-0.021	-0.033	8.536	0.352	0.352	0.000	0.000	0.000	0.000
160	B	165	LYS	1	0.884	0.936	5.370	-0.869	-0.869	0.000	0.000	0.000	0.000
161	B	166	ILE	0	-0.003	0.006	5.659	0.693	0.693	0.000	0.000	0.000	0.000
162	B	167	LEU	0	-0.011	-0.009	2.255	-6.215	-2.284	6.781	-2.010	-8.703	0.004
163	B	168	ASP	-1	-0.882	-0.966	1.741	5.618	0.204	14.586	-4.776	-4.396	0.038
164	B	169	PHE	0	0.004	-0.011	2.708	-10.474	-8.271	3.042	0.248	-5.494	-0.018
165	B	170	GLY	0	0.062	0.032	2.230	-2.332	-3.292	5.007	-1.471	-2.575	-0.019
166	B	171	LEU	0	0.009	0.007	2.451	-2.068	-0.738	0.971	-0.366	-1.936	0.002
167	B	172	ALA	0	-0.040	-0.014	5.316	-0.506	-0.498	-0.001	-0.002	-0.006	0.000
168	B	173	ARG	1	0.925	0.924	8.028	-0.436	-0.436	0.000	0.000	0.000	0.000
169	B	174	HIS	0	-0.029	0.199	12.105	0.067	0.067	0.000	0.000	0.000	0.000
170	B	175	THR	0	-0.024	-0.153	15.657	-0.014	-0.014	0.000	0.000	0.000	0.000
171	B	176	ASP	-1	-0.575	-0.994	11.086	1.724	1.724	0.000	0.000	0.000	0.000
172	B	177	ASP	-1	-0.913	-0.923	13.461	0.355	0.355	0.000	0.000	0.000	0.000
173	B	178	GLU	-1	-0.826	-0.864	16.016	0.247	0.247	0.000	0.000	0.000	0.000
174	B	179	MET	0	0.027	-0.002	18.974	0.044	0.044	0.000	0.000	0.000	0.000
175	B	180	THR	0	-0.088	-0.033	19.689	0.019	0.019	0.000	0.000	0.000	0.000
176	B	181	GLY	0	-0.003	0.011	21.743	-0.013	-0.013	0.000	0.000	0.000	0.000
177	B	182	TYR	0	-0.061	-0.060	24.086	0.012	0.012	0.000	0.000	0.000	0.000
178	B	183	VAL	0	0.032	0.032	18.552	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	184	ALA	0	-0.018	-0.011	18.882	0.006	0.006	0.000	0.000	0.000	0.000
180	B	185	THR	0	0.108	0.057	16.650	0.084	0.084	0.000	0.000	0.000	0.000
181	B	186	ARG	1	0.836	0.883	16.692	-0.861	-0.861	0.000	0.000	0.000	0.000
182	B	187	TRP	0	-0.092	-0.011	15.058	-0.036	-0.036	0.000	0.000	0.000	0.000
183	B	188	TYR	0	0.013	-0.024	13.926	-0.008	-0.008	0.000	0.000	0.000	0.000
184	B	189	ARG	1	0.718	0.877	13.523	-1.241	-1.241	0.000	0.000	0.000	0.000
185	B	190	ALA	0	0.061	0.018	16.931	-0.089	-0.089	0.000	0.000	0.000	0.000
186	B	191	PRO	0	-0.003	0.008	18.914	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.770	-0.874	19.775	0.488	0.488	0.000	0.000	0.000	0.000
188	B	193	ILE	0	-0.115	0.052	14.180	-0.008	-0.008	0.000	0.000	0.000	0.000
189	B	194	MET	0	-0.060	-0.007	18.866	0.023	0.023	0.000	0.000	0.000	0.000
190	B	195	LEU	0	-0.030	-0.041	20.998	-0.033	-0.033	0.000	0.000	0.000	0.000
191	B	196	ASN	0	0.015	0.036	21.846	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	197	TRP	0	0.025	-0.002	23.915	-0.030	-0.030	0.000	0.000	0.000	0.000
193	B	198	MET	0	-0.032	0.006	24.477	-0.035	-0.035	0.000	0.000	0.000	0.000
194	B	199	HIS	0	0.012	0.009	21.446	0.007	0.007	0.000	0.000	0.000	0.000
195	B	200	TYR	0	-0.071	-0.081	14.665	0.040	0.040	0.000	0.000	0.000	0.000
196	B	201	ASN	0	0.047	0.014	17.778	-0.015	-0.015	0.000	0.000	0.000	0.000
197	B	202	GLN	0	0.073	0.019	13.206	0.037	0.037	0.000	0.000	0.000	0.000
198	B	203	THR	0	-0.010	0.008	14.841	0.101	0.101	0.000	0.000	0.000	0.000
199	B	204	VAL	0	-0.037	-0.024	13.541	0.039	0.039	0.000	0.000	0.000	0.000
200	B	205	ASP	-1	-0.732	-0.859	11.056	1.111	1.111	0.000	0.000	0.000	0.000
201	B	206	ILE	0	-0.025	-0.010	13.790	0.087	0.087	0.000	0.000	0.000	0.000
202	B	207	TRP	0	-0.010	0.004	17.142	-0.059	-0.059	0.000	0.000	0.000	0.000
203	B	208	SER	0	-0.011	-0.017	14.243	-0.008	-0.008	0.000	0.000	0.000	0.000
204	B	209	VAL	0	0.033	0.030	14.956	0.065	0.065	0.000	0.000	0.000	0.000
205	B	210	GLY	0	0.049	0.016	17.153	-0.038	-0.038	0.000	0.000	0.000	0.000
206	B	211	CYS	0	-0.062	-0.034	18.671	-0.064	-0.064	0.000	0.000	0.000	0.000
207	B	212	ILE	0	0.007	0.015	13.120	-0.042	-0.042	0.000	0.000	0.000	0.000
208	B	213	MET	0	0.001	0.014	16.171	-0.064	-0.064	0.000	0.000	0.000	0.000
209	B	214	ALA	0	0.000	-0.006	18.569	-0.055	-0.055	0.000	0.000	0.000	0.000
210	B	215	GLU	-1	-0.848	-0.894	14.053	0.815	0.815	0.000	0.000	0.000	0.000
211	B	216	LEU	0	-0.008	-0.016	13.128	-0.067	-0.067	0.000	0.000	0.000	0.000
212	B	217	LEU	0	-0.028	-0.024	16.721	-0.072	-0.072	0.000	0.000	0.000	0.000
213	B	218	THR	0	-0.105	-0.044	19.739	-0.054	-0.054	0.000	0.000	0.000	0.000
214	B	219	GLY	0	-0.003	0.016	17.075	-0.039	-0.039	0.000	0.000	0.000	0.000
215	B	220	ARG	1	0.927	0.955	17.639	-0.335	-0.335	0.000	0.000	0.000	0.000
216	B	221	THR	0	0.023	0.023	16.268	-0.009	-0.009	0.000	0.000	0.000	0.000
217	B	222	LEU	0	0.004	0.015	18.620	-0.049	-0.049	0.000	0.000	0.000	0.000
218	B	223	PHE	0	-0.003	-0.013	20.921	-0.048	-0.048	0.000	0.000	0.000	0.000
219	B	224	PRO	0	0.028	0.007	19.756	0.057	0.057	0.000	0.000	0.000	0.000
220	B	225	GLY	0	0.041	0.019	21.322	-0.058	-0.058	0.000	0.000	0.000	0.000
221	B	226	THR	0	-0.085	-0.046	22.340	0.036	0.036	0.000	0.000	0.000	0.000
222	B	227	ASP	-1	-0.851	-0.925	23.847	0.463	0.463	0.000	0.000	0.000	0.000
223	B	228	HIS	0	0.038	0.005	20.868	0.031	0.031	0.000	0.000	0.000	0.000
224	B	229	ILE	0	0.000	-0.001	25.561	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	230	ASP	-1	-0.917	-0.952	27.250	0.407	0.407	0.000	0.000	0.000	0.000
226	B	231	GLN	0	0.025	0.007	21.666	-0.009	-0.009	0.000	0.000	0.000	0.000
227	B	232	LEU	0	0.029	0.005	25.797	-0.006	-0.006	0.000	0.000	0.000	0.000
228	B	233	LYS	1	0.911	0.954	27.161	-0.324	-0.324	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.047	-0.025	24.925	-0.028	-0.028	0.000	0.000	0.000	0.000
230	B	235	ILE	0	0.036	0.037	23.182	-0.015	-0.015	0.000	0.000	0.000	0.000
231	B	236	LEU	0	-0.010	-0.023	26.861	-0.018	-0.018	0.000	0.000	0.000	0.000
232	B	237	ARG	1	0.895	0.946	30.105	-0.340	-0.340	0.000	0.000	0.000	0.000
233	B	238	LEU	0	0.003	0.012	26.500	-0.017	-0.017	0.000	0.000	0.000	0.000
234	B	239	VAL	0	-0.022	-0.015	26.415	-0.011	-0.011	0.000	0.000	0.000	0.000
235	B	240	GLY	0	-0.028	0.005	29.806	-0.021	-0.021	0.000	0.000	0.000	0.000
236	B	241	THR	0	-0.014	-0.028	31.127	0.013	0.013	0.000	0.000	0.000	0.000
237	B	242	PRO	0	0.007	-0.003	30.259	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	243	GLY	0	0.061	0.039	32.084	-0.015	-0.015	0.000	0.000	0.000	0.000
239	B	244	ALA	0	0.027	-0.008	33.983	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	245	GLU	-1	-0.934	-0.962	32.097	0.161	0.161	0.000	0.000	0.000	0.000
241	B	246	LEU	0	0.029	0.005	27.609	-0.009	-0.009	0.000	0.000	0.000	0.000
242	B	247	LEU	0	-0.021	-0.016	31.516	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	248	LYS	1	0.905	0.955	34.243	-0.137	-0.137	0.000	0.000	0.000	0.000
244	B	249	LYS	1	0.823	0.905	28.915	-0.198	-0.198	0.000	0.000	0.000	0.000
245	B	250	ILE	0	-0.062	-0.005	29.451	0.005	0.005	0.000	0.000	0.000	0.000
246	B	251	SER	0	0.031	0.009	27.856	-0.014	-0.014	0.000	0.000	0.000	0.000
247	B	252	SER	0	0.000	-0.004	29.141	-0.017	-0.017	0.000	0.000	0.000	0.000
248	B	253	GLU	-1	-0.919	-0.987	30.959	0.154	0.154	0.000	0.000	0.000	0.000
249	B	254	SER	0	0.044	0.020	32.658	0.000	0.000	0.000	0.000	0.000	0.000
250	B	255	ALA	0	-0.004	-0.008	28.799	0.003	0.003	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.929	0.986	30.738	-0.154	-0.154	0.000	0.000	0.000	0.000
252	B	257	ASN	0	-0.026	-0.018	33.384	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	258	TYR	0	0.020	0.019	29.732	-0.005	-0.005	0.000	0.000	0.000	0.000
254	B	259	ILE	0	-0.005	-0.004	28.950	0.000	0.000	0.000	0.000	0.000	0.000
255	B	260	GLN	0	-0.056	-0.022	33.138	-0.005	-0.005	0.000	0.000	0.000	0.000
256	B	261	SER	0	-0.072	-0.041	36.310	0.003	0.003	0.000	0.000	0.000	0.000
257	B	262	LEU	0	0.004	0.020	32.270	-0.003	-0.003	0.000	0.000	0.000	0.000
258	B	263	THR	0	-0.003	-0.009	36.943	-0.006	-0.006	0.000	0.000	0.000	0.000
259	B	264	GLN	0	0.011	0.015	37.550	0.015	0.015	0.000	0.000	0.000	0.000
260	B	265	MET	0	-0.016	-0.004	34.125	-0.010	-0.010	0.000	0.000	0.000	0.000
261	B	266	PRO	0	0.041	0.014	35.734	0.006	0.006	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.878	0.949	32.427	-0.237	-0.237	0.000	0.000	0.000	0.000
263	B	268	MET	0	-0.018	0.005	32.611	-0.013	-0.013	0.000	0.000	0.000	0.000
264	B	269	ASN	0	-0.004	-0.010	33.192	0.012	0.012	0.000	0.000	0.000	0.000
265	B	270	PHE	0	0.087	0.036	26.668	0.003	0.003	0.000	0.000	0.000	0.000
266	B	271	ALA	0	-0.002	0.010	30.041	0.005	0.005	0.000	0.000	0.000	0.000
267	B	272	ASN	0	-0.054	-0.050	31.813	0.001	0.001	0.000	0.000	0.000	0.000
268	B	273	VAL	0	-0.004	0.024	26.959	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	274	PHE	0	-0.011	-0.001	23.948	0.004	0.004	0.000	0.000	0.000	0.000
270	B	275	ILE	0	0.018	0.006	27.875	-0.013	-0.013	0.000	0.000	0.000	0.000
271	B	276	GLY	0	-0.041	-0.025	28.730	0.007	0.007	0.000	0.000	0.000	0.000
272	B	277	ALA	0	-0.006	0.011	25.799	-0.003	-0.003	0.000	0.000	0.000	0.000
273	B	278	ASN	0	0.028	0.005	26.474	-0.021	-0.021	0.000	0.000	0.000	0.000
274	B	279	PRO	0	0.032	0.000	28.187	0.015	0.015	0.000	0.000	0.000	0.000
275	B	280	LEU	0	0.028	0.018	28.867	0.004	0.004	0.000	0.000	0.000	0.000
276	B	281	ALA	0	0.065	0.034	24.154	0.014	0.014	0.000	0.000	0.000	0.000
277	B	282	VAL	0	-0.023	-0.007	25.871	0.028	0.028	0.000	0.000	0.000	0.000
278	B	283	ASP	-1	-0.841	-0.893	28.300	0.237	0.237	0.000	0.000	0.000	0.000
279	B	284	LEU	0	0.000	-0.007	22.986	0.003	0.003	0.000	0.000	0.000	0.000
280	B	285	LEU	0	-0.011	-0.017	23.154	0.024	0.024	0.000	0.000	0.000	0.000
281	B	286	GLU	-1	-0.880	-0.939	25.437	0.287	0.287	0.000	0.000	0.000	0.000
282	B	287	LYS	1	0.811	0.886	25.912	-0.236	-0.236	0.000	0.000	0.000	0.000
283	B	288	MET	0	-0.022	-0.008	21.153	0.015	0.015	0.000	0.000	0.000	0.000
284	B	289	LEU	0	-0.045	-0.018	22.081	0.032	0.032	0.000	0.000	0.000	0.000
285	B	290	VAL	0	0.027	0.023	23.948	-0.034	-0.034	0.000	0.000	0.000	0.000
286	B	291	LEU	0	-0.003	-0.005	24.365	0.024	0.024	0.000	0.000	0.000	0.000
287	B	292	ASP	-1	-0.842	-0.910	25.885	0.227	0.227	0.000	0.000	0.000	0.000
288	B	293	SER	0	0.018	-0.009	21.274	-0.014	-0.014	0.000	0.000	0.000	0.000
289	B	294	ASP	-1	-0.880	-0.941	22.784	0.193	0.193	0.000	0.000	0.000	0.000
290	B	295	LYS	1	0.891	0.943	25.308	-0.179	-0.179	0.000	0.000	0.000	0.000
291	B	296	ARG	1	0.724	0.859	19.368	-0.482	-0.482	0.000	0.000	0.000	0.000
292	B	297	ILE	0	-0.010	0.009	22.096	-0.021	-0.021	0.000	0.000	0.000	0.000
293	B	298	THR	0	0.022	-0.012	19.599	0.039	0.039	0.000	0.000	0.000	0.000
294	B	299	ALA	0	0.104	0.032	16.148	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	300	ALA	0	0.016	-0.002	18.107	0.002	0.002	0.000	0.000	0.000	0.000
296	B	301	GLN	0	-0.003	0.001	20.339	0.009	0.009	0.000	0.000	0.000	0.000
297	B	302	ALA	0	-0.023	-0.005	19.800	-0.004	-0.004	0.000	0.000	0.000	0.000
298	B	303	LEU	0	-0.004	-0.004	17.164	0.005	0.005	0.000	0.000	0.000	0.000
299	B	304	ALA	0	0.028	0.023	21.246	-0.015	-0.015	0.000	0.000	0.000	0.000
300	B	305	HIS	0	-0.071	-0.025	24.637	-0.004	-0.004	0.000	0.000	0.000	0.000
301	B	306	ALA	0	0.036	0.003	26.389	0.005	0.005	0.000	0.000	0.000	0.000
302	B	307	TYR	0	-0.108	-0.051	21.742	0.007	0.007	0.000	0.000	0.000	0.000
303	B	308	PHE	0	0.020	0.016	20.716	0.023	0.023	0.000	0.000	0.000	0.000
304	B	309	ALA	0	0.020	0.006	25.285	-0.016	-0.016	0.000	0.000	0.000	0.000
305	B	310	GLN	0	-0.124	-0.081	24.750	-0.020	-0.020	0.000	0.000	0.000	0.000
306	B	311	TYR	0	-0.046	-0.052	20.352	0.011	0.011	0.000	0.000	0.000	0.000
307	B	312	HIS	0	-0.075	-0.005	22.642	-0.019	-0.019	0.000	0.000	0.000	0.000
308	B	313	ASP	-1	-0.818	-0.929	23.531	0.039	0.039	0.000	0.000	0.000	0.000
309	B	314	PRO	0	-0.051	-0.013	22.234	0.005	0.005	0.000	0.000	0.000	0.000
310	B	315	ASP	-1	-0.990	-0.986	22.058	-0.019	-0.019	0.000	0.000	0.000	0.000
311	B	316	ASP	-1	-0.856	-0.929	20.257	0.076	0.076	0.000	0.000	0.000	0.000
312	B	317	GLU	-1	-0.863	-0.931	17.706	0.210	0.210	0.000	0.000	0.000	0.000
313	B	318	PRO	0	-0.075	-0.040	15.984	-0.025	-0.025	0.000	0.000	0.000	0.000
314	B	319	VAL	0	-0.028	-0.036	14.578	0.027	0.027	0.000	0.000	0.000	0.000
315	B	320	ALA	0	0.009	0.000	11.146	-0.044	-0.044	0.000	0.000	0.000	0.000
316	B	321	ASP	-1	-0.932	-0.953	12.891	-0.517	-0.517	0.000	0.000	0.000	0.000
317	B	322	PRO	0	-0.049	-0.042	12.869	-0.103	-0.103	0.000	0.000	0.000	0.000
318	B	323	TYR	0	0.030	0.026	6.892	-0.180	-0.180	0.000	0.000	0.000	0.000
319	B	324	ASP	-1	-0.874	-0.907	12.018	-0.471	-0.471	0.000	0.000	0.000	0.000
320	B	325	GLN	0	0.072	0.022	9.961	-0.201	-0.201	0.000	0.000	0.000	0.000
321	B	326	SER	0	-0.049	-0.054	12.275	0.060	0.060	0.000	0.000	0.000	0.000
322	B	327	PHE	0	-0.051	-0.019	8.464	0.079	0.079	0.000	0.000	0.000	0.000
323	B	328	GLU	-1	-0.758	-0.881	9.783	-0.416	-0.416	0.000	0.000	0.000	0.000
324	B	329	SER	0	-0.063	-0.028	14.089	0.066	0.066	0.000	0.000	0.000	0.000
325	B	330	ARG	1	0.956	0.990	16.903	0.417	0.417	0.000	0.000	0.000	0.000
326	B	331	ASP	-1	-0.908	-0.938	17.504	-0.067	-0.067	0.000	0.000	0.000	0.000
327	B	332	LEU	0	0.003	0.002	17.277	0.002	0.002	0.000	0.000	0.000	0.000
328	B	333	LEU	0	-0.021	-0.015	19.915	0.032	0.032	0.000	0.000	0.000	0.000
329	B	334	ILE	0	-0.022	-0.022	17.707	-0.034	-0.034	0.000	0.000	0.000	0.000
330	B	335	ASP	-1	-0.882	-0.960	17.936	-0.311	-0.311	0.000	0.000	0.000	0.000
331	B	336	GLU	-1	-0.860	-0.922	18.963	-0.298	-0.298	0.000	0.000	0.000	0.000
332	B	337	TRP	0	-0.023	-0.003	13.312	-0.081	-0.081	0.000	0.000	0.000	0.000
333	B	338	LYS	1	0.901	0.961	14.419	0.189	0.189	0.000	0.000	0.000	0.000
334	B	339	SER	0	-0.022	-0.029	15.943	-0.105	-0.105	0.000	0.000	0.000	0.000
335	B	340	LEU	0	0.057	0.036	14.245	-0.046	-0.046	0.000	0.000	0.000	0.000
336	B	341	THR	0	-0.032	-0.028	10.475	-0.177	-0.177	0.000	0.000	0.000	0.000
337	B	342	TYR	0	0.014	-0.001	12.736	-0.129	-0.129	0.000	0.000	0.000	0.000
338	B	343	ASP	-1	-0.869	-0.933	15.736	-0.661	-0.661	0.000	0.000	0.000	0.000
339	B	344	GLU	-1	-0.976	-0.999	10.537	-1.483	-1.483	0.000	0.000	0.000	0.000
340	B	345	VAL	0	-0.001	0.001	11.580	-0.164	-0.164	0.000	0.000	0.000	0.000
341	B	346	ILE	0	-0.029	-0.010	13.217	0.034	0.034	0.000	0.000	0.000	0.000
342	B	347	SER	0	-0.022	-0.005	14.738	-0.023	-0.023	0.000	0.000	0.000	0.000
343	B	348	PHE	0	-0.037	-0.009	10.570	-0.062	-0.062	0.000	0.000	0.000	0.000
344	B	349	VAL	0	-0.006	-0.006	14.077	0.137	0.137	0.000	0.000	0.000	0.000
345	B	350	PRO	0	-0.086	-0.035	12.714	-0.062	-0.062	0.000	0.000	0.000	0.000
346	B	351	PRO	-1	-0.941	-0.957	11.884	-0.708	-0.708	0.000	0.000	0.000	0.000

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