FMO DATABASE

FMODB ID: XMLZP

Calculation Name: 4KIQ-B-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1h-indole-1-carboxylate

Ligand 3-letter code: 1RA

Ligand of Interest (LOI): 1RA

Structure Source: PDB

PDB ID: 4KIQ

Chain ID: B

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	1RA
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5805921.53813
FMO2-HF: Nuclear repulsion	5665618.458373
FMO2-HF: Total energy	-140303.079758
FMO2-MP2: Total energy	-140712.978604

3D Structure Molmil

Snapshot

Ligand structure

1RA

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.
-107.581	-67.296	78.766	-33.649	-85.397	0.069

Interactive mode: IFIE and PIEDA for fragment #347(B:401:1RA)

Summations of interaction energy for fragment #347(B:401:1RA)

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.
-107.581	-67.296	78.766	-33.649	-85.397	-0.069

Interaction energy analysis for fragmet #347(B:401:1RA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.024

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	0.862	0.907	15.646	0.606	0.606	0.000	0.000	0.000	0.000
2	B	7	THR	0	0.090	0.063	18.698	0.002	0.002	0.000	0.000	0.000	0.000
3	B	8	PHE	0	0.035	0.022	13.118	-0.039	-0.039	0.000	0.000	0.000	0.000
4	B	9	TYR	0	-0.055	-0.030	14.286	0.091	0.091	0.000	0.000	0.000	0.000
5	B	10	ARG	1	0.941	0.982	15.914	0.183	0.183	0.000	0.000	0.000	0.000
6	B	11	GLN	0	0.045	0.010	14.703	-0.037	-0.037	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.961	-0.972	16.093	0.053	0.053	0.000	0.000	0.000	0.000
8	B	13	LEU	0	0.017	0.002	11.287	0.026	0.026	0.000	0.000	0.000	0.000
9	B	14	ASN	0	-0.013	-0.013	9.702	0.040	0.040	0.000	0.000	0.000	0.000
10	B	15	LYS	1	0.963	0.987	12.937	-0.105	-0.105	0.000	0.000	0.000	0.000
11	B	16	THR	0	-0.029	-0.009	12.158	-0.028	-0.028	0.000	0.000	0.000	0.000
12	B	17	ILE	0	0.038	0.013	14.430	0.000	0.000	0.000	0.000	0.000	0.000
13	B	18	TRP	0	-0.001	0.004	6.628	-0.075	-0.075	0.000	0.000	0.000	0.000
14	B	19	GLU	-1	-0.924	-0.984	12.792	-0.335	-0.335	0.000	0.000	0.000	0.000
15	B	20	VAL	0	0.014	0.009	9.627	-0.108	-0.108	0.000	0.000	0.000	0.000
16	B	21	PRO	0	-0.030	-0.010	11.335	0.102	0.102	0.000	0.000	0.000	0.000
17	B	22	GLU	-1	-0.877	-0.956	13.852	-0.425	-0.425	0.000	0.000	0.000	0.000
18	B	23	ARG	1	0.824	0.905	12.193	1.276	1.276	0.000	0.000	0.000	0.000
19	B	24	TYR	0	-0.050	-0.035	9.337	-0.072	-0.072	0.000	0.000	0.000	0.000
20	B	25	GLN	0	0.003	-0.003	12.297	0.170	0.170	0.000	0.000	0.000	0.000
21	B	26	ASN	0	-0.032	-0.028	13.036	-0.076	-0.076	0.000	0.000	0.000	0.000
22	B	27	LEU	0	0.022	0.026	9.785	0.044	0.044	0.000	0.000	0.000	0.000
23	B	28	SER	0	-0.031	-0.015	10.121	0.084	0.084	0.000	0.000	0.000	0.000
24	B	29	PRO	0	0.007	-0.007	7.312	0.211	0.211	0.000	0.000	0.000	0.000
25	B	30	VAL	0	0.014	0.002	2.813	-2.302	-0.106	0.300	-0.676	-1.819	0.003
26	B	31	GLY	0	0.009	0.020	2.755	-1.949	-0.019	0.701	-1.023	-1.608	-0.013
27	B	32	SER	0	-0.030	-0.024	3.278	0.036	0.827	0.282	-0.182	-0.891	-0.002
28	B	33	GLY	0	0.035	0.018	2.216	-3.576	-3.395	4.388	-1.967	-2.601	-0.010
29	B	34	ALA	0	0.028	0.024	3.085	3.117	1.567	0.160	1.965	-0.575	0.000
30	B	35	TYR	0	0.021	0.018	5.734	-0.565	-0.565	0.000	0.000	0.000	0.000
31	B	36	GLY	0	0.054	0.017	7.231	-0.705	-0.705	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.047	-0.016	5.100	0.984	0.984	0.000	0.000	0.000	0.000
33	B	38	VAL	0	0.042	0.022	2.280	-5.246	-1.616	2.476	-1.544	-4.562	0.015
34	B	39	CYS	0	-0.054	-0.011	4.227	-0.818	-0.572	-0.001	-0.016	-0.229	0.000
35	B	40	ALA	0	0.033	0.026	5.937	-0.266	-0.266	0.000	0.000	0.000	0.000
36	B	41	ALA	0	-0.009	-0.014	7.708	-0.064	-0.064	0.000	0.000	0.000	0.000
37	B	42	PHE	0	-0.014	-0.003	9.983	-0.210	-0.210	0.000	0.000	0.000	0.000
38	B	43	ASP	-1	-0.719	-0.831	10.239	-1.232	-1.232	0.000	0.000	0.000	0.000
39	B	44	THR	0	-0.039	-0.037	12.198	0.062	0.062	0.000	0.000	0.000	0.000
40	B	45	LYS	1	0.912	0.966	14.648	0.877	0.877	0.000	0.000	0.000	0.000
41	B	46	THR	0	-0.020	-0.033	12.102	0.047	0.047	0.000	0.000	0.000	0.000
42	B	47	GLY	0	-0.006	0.013	14.991	0.042	0.042	0.000	0.000	0.000	0.000
43	B	48	LEU	0	0.017	0.017	9.862	0.012	0.012	0.000	0.000	0.000	0.000
44	B	49	ARG	1	0.939	0.972	7.968	0.356	0.356	0.000	0.000	0.000	0.000
45	B	50	VAL	0	0.001	-0.013	5.922	-0.403	-0.403	0.000	0.000	0.000	0.000
46	B	51	ALA	0	-0.004	0.004	2.728	-0.760	1.668	1.290	-1.117	-2.601	0.009
47	B	52	VAL	0	-0.007	-0.007	2.908	-4.655	-3.062	0.429	-0.728	-1.295	-0.007
48	B	53	LYS	1	0.822	0.889	2.489	-6.566	-2.966	4.351	-2.081	-5.870	0.019
49	B	54	LYS	1	0.863	0.947	3.713	-1.013	-0.902	0.008	0.068	-0.186	0.000
50	B	55	LEU	0	0.006	-0.002	5.119	0.669	0.669	0.000	0.000	0.000	0.000
51	B	56	SER	0	-0.022	-0.023	8.018	-0.054	-0.054	0.000	0.000	0.000	0.000
52	B	57	ARG	1	0.865	0.920	11.496	-0.095	-0.095	0.000	0.000	0.000	0.000
53	B	58	PRO	0	0.065	0.047	10.560	0.052	0.052	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.074	0.024	12.449	-0.017	-0.017	0.000	0.000	0.000	0.000
55	B	60	GLN	0	0.025	0.013	15.796	0.093	0.093	0.000	0.000	0.000	0.000
56	B	61	SER	0	0.032	0.015	16.406	0.036	0.036	0.000	0.000	0.000	0.000
57	B	62	ILE	0	0.067	0.040	16.481	-0.056	-0.056	0.000	0.000	0.000	0.000
58	B	63	ILE	0	0.008	0.009	13.178	-0.073	-0.073	0.000	0.000	0.000	0.000
59	B	64	HIS	0	-0.070	-0.043	12.174	0.016	0.016	0.000	0.000	0.000	0.000
60	B	65	ALA	0	0.029	0.036	11.667	-0.167	-0.167	0.000	0.000	0.000	0.000
61	B	66	LYS	1	0.819	0.913	11.316	0.194	0.194	0.000	0.000	0.000	0.000
62	B	67	ARG	1	0.767	0.814	8.222	-0.242	-0.242	0.000	0.000	0.000	0.000
63	B	68	THR	0	-0.018	-0.009	6.982	-0.407	-0.407	0.000	0.000	0.000	0.000
64	B	69	TYR	0	0.007	0.018	7.429	-0.408	-0.408	0.000	0.000	0.000	0.000
65	B	70	ARG	1	0.766	0.846	5.030	0.591	0.591	0.000	0.000	0.000	0.000
66	B	71	GLU	-1	-0.781	-0.874	1.846	-21.475	-24.366	15.583	-5.309	-7.383	-0.058
67	B	72	LEU	0	-0.009	-0.001	3.338	-1.617	-0.768	0.042	-0.406	-0.485	-0.004
68	B	73	ARG	1	0.878	0.932	5.936	1.026	1.026	0.000	0.000	0.000	0.000
69	B	74	LEU	0	0.018	0.012	2.588	-0.865	0.070	0.684	-0.308	-1.311	0.000
70	B	75	LEU	0	-0.042	-0.021	2.041	-2.185	-0.343	4.778	-1.313	-5.307	0.002
71	B	76	LYS	1	0.783	0.872	4.617	1.445	1.527	0.000	-0.015	-0.067	0.000
72	B	77	HIS	0	-0.057	-0.016	7.540	0.112	0.112	0.000	0.000	0.000	0.000
73	B	78	MET	0	-0.067	-0.028	5.368	0.077	0.077	0.000	0.000	0.000	0.000
74	B	79	LYS	1	0.928	0.964	7.608	0.675	0.675	0.000	0.000	0.000	0.000
75	B	80	HIS	0	0.091	0.048	9.834	0.091	0.091	0.000	0.000	0.000	0.000
76	B	81	GLU	-1	-0.842	-0.920	10.302	-0.020	-0.020	0.000	0.000	0.000	0.000
77	B	82	ASN	0	-0.016	0.004	10.758	-0.155	-0.155	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.034	-0.010	5.695	0.613	0.613	0.000	0.000	0.000	0.000
79	B	84	ILE	0	-0.080	-0.021	2.473	-4.818	-2.182	1.959	-1.182	-3.412	0.013
80	B	85	GLY	0	0.080	0.039	4.939	-0.185	0.021	-0.001	-0.006	-0.200	0.000
81	B	86	LEU	0	-0.067	-0.037	4.933	-0.896	-0.896	0.000	0.000	0.000	0.000
82	B	87	LEU	0	-0.018	-0.016	6.358	0.343	0.343	0.000	0.000	0.000	0.000
83	B	88	ASP	-1	-0.855	-0.930	7.129	-1.111	-1.111	0.000	0.000	0.000	0.000
84	B	89	VAL	0	-0.004	0.012	6.686	-0.635	-0.635	0.000	0.000	0.000	0.000
85	B	90	PHE	0	-0.024	-0.001	7.950	0.353	0.353	0.000	0.000	0.000	0.000
86	B	91	THR	0	0.008	-0.027	10.106	-0.027	-0.027	0.000	0.000	0.000	0.000
87	B	92	PRO	0	-0.004	0.002	12.915	0.021	0.021	0.000	0.000	0.000	0.000
88	B	93	ALA	0	-0.042	-0.004	15.660	0.062	0.062	0.000	0.000	0.000	0.000
89	B	94	ARG	1	0.939	0.964	17.870	0.321	0.321	0.000	0.000	0.000	0.000
90	B	95	SER	0	0.018	0.008	20.470	0.008	0.008	0.000	0.000	0.000	0.000
91	B	96	LEU	0	0.063	0.036	19.113	-0.028	-0.028	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.926	-0.981	20.367	-0.335	-0.335	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.942	-0.968	20.567	-0.328	-0.328	0.000	0.000	0.000	0.000
94	B	99	PHE	0	-0.087	-0.028	12.538	-0.013	-0.013	0.000	0.000	0.000	0.000
95	B	100	ASN	0	-0.014	-0.018	16.106	0.020	0.020	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.949	-0.969	12.251	-0.337	-0.337	0.000	0.000	0.000	0.000
97	B	102	VAL	0	0.025	0.007	7.089	-0.037	-0.037	0.000	0.000	0.000	0.000
98	B	103	TYR	0	0.016	0.015	6.434	0.309	0.309	0.000	0.000	0.000	0.000
99	B	104	LEU	0	0.015	0.009	2.169	-1.450	-0.419	2.042	-0.681	-2.390	0.000
100	B	105	VAL	0	0.022	0.013	2.621	-2.915	-1.310	0.857	-0.906	-1.556	-0.013
101	B	106	THR	0	0.065	0.044	2.266	-11.105	-6.738	5.462	-2.795	-7.034	-0.023
102	B	107	HIS	0	0.088	0.034	3.747	0.102	0.552	-0.001	0.017	-0.465	0.000
103	B	108	LEU	0	-0.025	-0.016	2.573	-7.487	-3.368	2.083	-1.966	-4.236	0.006
104	B	109	MET	0	-0.017	0.001	2.361	-7.024	-6.643	4.944	-1.160	-4.165	-0.028
105	B	110	GLY	0	0.053	0.016	2.868	1.256	1.848	0.033	-0.193	-0.431	0.000
106	B	111	ALA	0	-0.085	-0.032	2.675	-0.682	0.427	0.285	-0.432	-0.961	-0.003
107	B	112	ASP	-1	-0.800	-0.882	3.621	2.571	3.907	0.067	-0.308	-1.095	-0.001
108	B	113	LEU	0	0.071	0.018	4.708	-0.507	-0.368	0.000	-0.014	-0.124	0.000
109	B	114	ASN	0	-0.027	-0.016	7.804	-0.265	-0.265	0.000	0.000	0.000	0.000
110	B	115	ASN	0	-0.061	-0.030	3.925	-1.041	-0.777	0.000	-0.040	-0.224	0.000
111	B	116	ILE	0	-0.033	-0.015	6.986	-0.192	-0.192	0.000	0.000	0.000	0.000
112	B	117	VAL	0	0.053	0.035	9.459	-0.083	-0.083	0.000	0.000	0.000	0.000
113	B	118	LYS	1	0.883	0.958	10.281	-1.029	-1.029	0.000	0.000	0.000	0.000
114	B	119	CYS	0	-0.059	-0.043	13.436	-0.060	-0.060	0.000	0.000	0.000	0.000
115	B	120	GLN	0	-0.040	-0.013	14.798	-0.062	-0.062	0.000	0.000	0.000	0.000
116	B	121	LYS	1	0.919	0.968	17.414	-0.273	-0.273	0.000	0.000	0.000	0.000
117	B	122	LEU	0	0.004	0.005	14.688	-0.028	-0.028	0.000	0.000	0.000	0.000
118	B	123	THR	0	-0.020	-0.016	19.291	0.001	0.001	0.000	0.000	0.000	0.000
119	B	124	ASP	-1	-0.739	-0.872	20.651	0.268	0.268	0.000	0.000	0.000	0.000
120	B	125	ASP	-1	-0.845	-0.901	21.293	0.141	0.141	0.000	0.000	0.000	0.000
121	B	126	HIS	0	0.058	0.039	13.474	0.019	0.019	0.000	0.000	0.000	0.000
122	B	127	VAL	0	-0.028	-0.029	17.040	0.036	0.036	0.000	0.000	0.000	0.000
123	B	128	GLN	0	-0.035	-0.024	18.282	0.037	0.037	0.000	0.000	0.000	0.000
124	B	129	PHE	0	0.058	0.039	14.722	0.060	0.060	0.000	0.000	0.000	0.000
125	B	130	LEU	0	-0.025	-0.010	11.727	0.044	0.044	0.000	0.000	0.000	0.000
126	B	131	ILE	0	-0.010	-0.032	14.910	0.134	0.134	0.000	0.000	0.000	0.000
127	B	132	TYR	0	-0.013	-0.017	17.110	0.081	0.081	0.000	0.000	0.000	0.000
128	B	133	GLN	0	0.018	-0.003	12.743	-0.033	-0.033	0.000	0.000	0.000	0.000
129	B	134	ILE	0	-0.038	-0.010	11.974	0.126	0.126	0.000	0.000	0.000	0.000
130	B	135	LEU	0	-0.008	-0.015	12.470	0.101	0.101	0.000	0.000	0.000	0.000
131	B	136	ARG	1	0.847	0.923	14.657	-0.133	-0.133	0.000	0.000	0.000	0.000
132	B	137	GLY	0	0.014	0.004	10.779	-0.068	-0.068	0.000	0.000	0.000	0.000
133	B	138	LEU	0	-0.029	-0.031	9.314	0.010	0.010	0.000	0.000	0.000	0.000
134	B	139	LYS	1	0.868	0.937	11.208	-0.301	-0.301	0.000	0.000	0.000	0.000
135	B	140	TYR	0	0.053	0.044	8.897	-0.094	-0.094	0.000	0.000	0.000	0.000
136	B	141	ILE	0	-0.008	-0.009	6.294	-0.122	-0.122	0.000	0.000	0.000	0.000
137	B	142	HIS	0	-0.063	-0.052	9.057	-0.227	-0.227	0.000	0.000	0.000	0.000
138	B	143	SER	0	-0.045	-0.006	11.989	-0.097	-0.097	0.000	0.000	0.000	0.000
139	B	144	ALA	0	0.013	0.012	9.905	-0.059	-0.059	0.000	0.000	0.000	0.000
140	B	145	ASP	-1	-0.972	-0.984	11.754	-0.085	-0.085	0.000	0.000	0.000	0.000
141	B	146	ILE	0	-0.063	-0.006	5.810	-0.136	-0.136	0.000	0.000	0.000	0.000
142	B	147	ILE	0	0.007	-0.010	8.757	0.141	0.141	0.000	0.000	0.000	0.000
143	B	148	HIS	0	-0.021	-0.031	6.455	-1.598	-1.598	0.000	0.000	0.000	0.000
144	B	149	ARG	1	0.854	0.902	7.601	-0.389	-0.389	0.000	0.000	0.000	0.000
145	B	150	ASP	-1	-0.879	-0.951	8.872	1.777	1.777	0.000	0.000	0.000	0.000
146	B	151	LEU	0	0.028	0.031	8.963	0.450	0.450	0.000	0.000	0.000	0.000
147	B	152	LYS	1	0.871	0.925	8.339	-2.870	-2.870	0.000	0.000	0.000	0.000
148	B	153	PRO	0	0.066	0.025	10.476	0.450	0.450	0.000	0.000	0.000	0.000
149	B	154	SER	0	-0.016	-0.015	5.257	0.131	0.131	0.000	0.000	0.000	0.000
150	B	155	ASN	0	-0.007	0.007	5.426	-0.076	-0.076	0.000	0.000	0.000	0.000
151	B	156	LEU	0	0.002	0.012	7.104	0.723	0.723	0.000	0.000	0.000	0.000
152	B	157	ALA	0	-0.004	0.002	2.955	-1.259	-0.380	0.261	-0.307	-0.833	0.001
153	B	158	VAL	0	-0.026	-0.032	4.635	-0.026	0.182	-0.001	-0.010	-0.198	0.000
154	B	159	ASN	0	-0.024	-0.005	5.533	-1.117	-1.117	0.000	0.000	0.000	0.000
155	B	160	GLU	-1	-0.955	-0.987	7.919	-0.521	-0.521	0.000	0.000	0.000	0.000
156	B	161	ASP	-1	-0.884	-0.940	10.573	-0.308	-0.308	0.000	0.000	0.000	0.000
157	B	162	CYS	0	-0.098	-0.058	10.953	0.125	0.125	0.000	0.000	0.000	0.000
158	B	163	GLU	-1	-0.864	-0.907	10.391	-0.407	-0.407	0.000	0.000	0.000	0.000
159	B	164	LEU	0	-0.009	-0.013	8.409	-0.227	-0.227	0.000	0.000	0.000	0.000
160	B	165	LYS	1	0.843	0.904	5.768	0.574	0.574	0.000	0.000	0.000	0.000
161	B	166	ILE	0	-0.028	-0.003	5.941	0.458	0.458	0.000	0.000	0.000	0.000
162	B	167	LEU	0	0.001	-0.001	2.529	-5.130	0.532	2.336	-1.943	-6.054	0.016
163	B	168	ASP	-1	-0.909	-0.984	1.734	2.164	-2.819	18.599	-7.135	-6.481	0.029
164	B	169	PHE	0	0.013	0.012	2.572	-7.081	-6.561	2.442	1.685	-4.648	-0.007
165	B	170	GLY	0	0.031	-0.007	2.681	-6.377	-4.229	0.837	-1.160	-1.826	-0.015
166	B	171	LEU	0	-0.036	-0.022	2.613	-1.667	-0.060	1.092	-0.460	-2.239	0.002
167	B	172	ALA	0	0.008	0.006	5.267	0.118	0.154	-0.001	-0.001	-0.035	0.000
168	B	173	ARG	1	0.787	0.844	7.738	0.147	0.147	0.000	0.000	0.000	0.000
169	B	174	HIS	0	-0.005	-0.019	10.021	-0.154	-0.154	0.000	0.000	0.000	0.000
170	B	175	THR	0	0.047	0.018	8.391	0.076	0.076	0.000	0.000	0.000	0.000
171	B	176	ASP	-1	-0.772	-0.854	10.906	0.788	0.788	0.000	0.000	0.000	0.000
172	B	177	ASP	-1	-0.815	-0.870	12.534	0.352	0.352	0.000	0.000	0.000	0.000
173	B	178	GLU	-1	-0.787	-0.828	12.749	0.535	0.535	0.000	0.000	0.000	0.000
174	B	179	MET	0	-0.085	-0.034	10.707	-0.007	-0.007	0.000	0.000	0.000	0.000
175	B	180	THR	0	-0.080	-0.061	15.746	-0.007	-0.007	0.000	0.000	0.000	0.000
176	B	181	GLY	0	0.016	0.004	19.103	-0.030	-0.030	0.000	0.000	0.000	0.000
177	B	182	TYR	0	-0.047	-0.033	14.218	-0.047	-0.047	0.000	0.000	0.000	0.000
178	B	183	VAL	0	-0.055	-0.045	16.632	0.047	0.047	0.000	0.000	0.000	0.000
179	B	184	ALA	0	0.022	0.041	13.837	0.003	0.003	0.000	0.000	0.000	0.000
180	B	185	THR	0	-0.001	-0.012	13.948	-0.004	-0.004	0.000	0.000	0.000	0.000
181	B	186	ARG	1	0.863	0.920	14.614	-0.539	-0.539	0.000	0.000	0.000	0.000
182	B	187	TRP	0	-0.025	-0.018	15.253	-0.028	-0.028	0.000	0.000	0.000	0.000
183	B	188	TYR	0	-0.020	-0.046	13.522	0.006	0.006	0.000	0.000	0.000	0.000
184	B	189	ARG	1	0.797	0.899	13.500	-1.003	-1.003	0.000	0.000	0.000	0.000
185	B	190	ALA	0	0.040	0.020	16.702	-0.071	-0.071	0.000	0.000	0.000	0.000
186	B	191	PRO	0	0.024	0.001	18.705	-0.015	-0.015	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.787	-0.906	19.636	0.434	0.434	0.000	0.000	0.000	0.000
188	B	193	ILE	0	-0.034	-0.008	15.034	-0.028	-0.028	0.000	0.000	0.000	0.000
189	B	194	MET	0	-0.008	0.014	18.544	0.009	0.009	0.000	0.000	0.000	0.000
190	B	195	LEU	0	-0.097	-0.057	19.948	-0.031	-0.031	0.000	0.000	0.000	0.000
191	B	196	ASN	0	0.002	-0.003	19.708	-0.009	-0.009	0.000	0.000	0.000	0.000
192	B	197	TRP	0	-0.013	-0.001	21.862	-0.035	-0.035	0.000	0.000	0.000	0.000
193	B	198	MET	0	-0.018	-0.013	21.624	0.013	0.013	0.000	0.000	0.000	0.000
194	B	199	HIS	0	-0.030	-0.023	22.618	0.019	0.019	0.000	0.000	0.000	0.000
195	B	200	TYR	0	0.039	0.045	14.543	0.023	0.023	0.000	0.000	0.000	0.000
196	B	201	ASN	0	0.066	0.050	17.555	0.006	0.006	0.000	0.000	0.000	0.000
197	B	202	GLN	0	0.053	-0.010	13.144	0.054	0.054	0.000	0.000	0.000	0.000
198	B	203	THR	0	-0.020	-0.023	14.341	0.103	0.103	0.000	0.000	0.000	0.000
199	B	204	VAL	0	-0.038	-0.014	13.302	0.038	0.038	0.000	0.000	0.000	0.000
200	B	205	ASP	-1	-0.677	-0.821	10.443	1.163	1.163	0.000	0.000	0.000	0.000
201	B	206	ILE	0	-0.019	-0.001	13.398	0.093	0.093	0.000	0.000	0.000	0.000
202	B	207	TRP	0	0.000	0.012	16.616	-0.046	-0.046	0.000	0.000	0.000	0.000
203	B	208	SER	0	-0.012	-0.011	13.885	-0.014	-0.014	0.000	0.000	0.000	0.000
204	B	209	VAL	0	0.000	-0.001	14.296	0.022	0.022	0.000	0.000	0.000	0.000
205	B	210	GLY	0	0.028	0.012	16.505	-0.048	-0.048	0.000	0.000	0.000	0.000
206	B	211	CYS	0	-0.051	-0.029	18.514	-0.060	-0.060	0.000	0.000	0.000	0.000
207	B	212	ILE	0	-0.005	0.008	13.827	-0.029	-0.029	0.000	0.000	0.000	0.000
208	B	213	MET	0	0.007	0.014	17.271	-0.063	-0.063	0.000	0.000	0.000	0.000
209	B	214	ALA	0	-0.001	-0.011	19.444	-0.060	-0.060	0.000	0.000	0.000	0.000
210	B	215	GLU	-1	-0.858	-0.900	15.562	0.899	0.899	0.000	0.000	0.000	0.000
211	B	216	LEU	0	0.023	0.023	14.222	-0.037	-0.037	0.000	0.000	0.000	0.000
212	B	217	LEU	0	0.010	0.016	18.107	-0.069	-0.069	0.000	0.000	0.000	0.000
213	B	218	THR	0	-0.116	-0.065	21.876	-0.042	-0.042	0.000	0.000	0.000	0.000
214	B	219	GLY	0	0.007	0.011	19.157	-0.033	-0.033	0.000	0.000	0.000	0.000
215	B	220	ARG	1	0.911	0.948	20.165	-0.380	-0.380	0.000	0.000	0.000	0.000
216	B	221	THR	0	0.028	0.022	17.027	-0.007	-0.007	0.000	0.000	0.000	0.000
217	B	222	LEU	0	-0.004	0.011	19.461	-0.056	-0.056	0.000	0.000	0.000	0.000
218	B	223	PHE	0	0.008	-0.016	20.811	-0.054	-0.054	0.000	0.000	0.000	0.000
219	B	224	PRO	0	0.023	0.007	19.688	0.045	0.045	0.000	0.000	0.000	0.000
220	B	225	GLY	0	-0.011	0.004	20.704	-0.039	-0.039	0.000	0.000	0.000	0.000
221	B	226	THR	0	-0.069	-0.058	20.606	0.034	0.034	0.000	0.000	0.000	0.000
222	B	227	ASP	-1	-0.836	-0.922	22.088	0.383	0.383	0.000	0.000	0.000	0.000
223	B	228	HIS	0	0.021	0.016	21.886	0.044	0.044	0.000	0.000	0.000	0.000
224	B	229	ILE	0	-0.020	-0.004	23.812	-0.006	-0.006	0.000	0.000	0.000	0.000
225	B	230	ASP	-1	-0.846	-0.916	25.090	0.394	0.394	0.000	0.000	0.000	0.000
226	B	231	GLN	0	0.022	0.013	20.847	0.001	0.001	0.000	0.000	0.000	0.000
227	B	232	LEU	0	0.021	0.009	24.018	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	233	LYS	1	0.950	0.984	26.759	-0.305	-0.305	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.049	-0.026	23.878	-0.023	-0.023	0.000	0.000	0.000	0.000
230	B	235	ILE	0	0.029	0.021	22.415	-0.010	-0.010	0.000	0.000	0.000	0.000
231	B	236	LEU	0	-0.006	-0.019	26.847	-0.020	-0.020	0.000	0.000	0.000	0.000
232	B	237	ARG	1	0.899	0.965	30.039	-0.330	-0.330	0.000	0.000	0.000	0.000
233	B	238	LEU	0	0.014	0.016	27.037	-0.017	-0.017	0.000	0.000	0.000	0.000
234	B	239	VAL	0	-0.005	-0.011	26.419	-0.019	-0.019	0.000	0.000	0.000	0.000
235	B	240	GLY	0	0.013	0.017	29.889	-0.020	-0.020	0.000	0.000	0.000	0.000
236	B	241	THR	0	-0.024	-0.020	31.252	0.012	0.012	0.000	0.000	0.000	0.000
237	B	242	PRO	0	0.004	-0.007	29.950	-0.006	-0.006	0.000	0.000	0.000	0.000
238	B	243	GLY	0	0.046	0.039	32.185	-0.013	-0.013	0.000	0.000	0.000	0.000
239	B	244	ALA	0	0.011	-0.015	33.997	0.001	0.001	0.000	0.000	0.000	0.000
240	B	245	GLU	-1	-0.955	-0.986	32.627	0.160	0.160	0.000	0.000	0.000	0.000
241	B	246	LEU	0	0.040	0.030	27.073	-0.004	-0.004	0.000	0.000	0.000	0.000
242	B	247	LEU	0	0.057	0.021	30.659	0.000	0.000	0.000	0.000	0.000	0.000
243	B	248	LYS	1	0.872	0.929	32.726	-0.126	-0.126	0.000	0.000	0.000	0.000
244	B	249	LYS	1	0.820	0.907	28.415	-0.196	-0.196	0.000	0.000	0.000	0.000
245	B	250	ILE	0	-0.001	0.033	27.776	0.002	0.002	0.000	0.000	0.000	0.000
246	B	251	SER	0	-0.005	0.005	27.680	-0.010	-0.010	0.000	0.000	0.000	0.000
247	B	252	SER	0	0.032	0.005	27.055	-0.013	-0.013	0.000	0.000	0.000	0.000
248	B	253	GLU	-1	-0.861	-0.957	29.156	0.145	0.145	0.000	0.000	0.000	0.000
249	B	254	SER	0	0.025	0.010	28.998	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	255	ALA	0	0.007	0.008	27.273	0.010	0.010	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.864	0.929	29.175	-0.140	-0.140	0.000	0.000	0.000	0.000
252	B	257	ASN	0	0.002	0.005	32.475	-0.002	-0.002	0.000	0.000	0.000	0.000
253	B	258	TYR	0	0.004	0.001	29.093	0.006	0.006	0.000	0.000	0.000	0.000
254	B	259	ILE	0	0.008	0.007	28.681	0.006	0.006	0.000	0.000	0.000	0.000
255	B	260	GLN	0	-0.044	-0.024	32.520	0.003	0.003	0.000	0.000	0.000	0.000
256	B	261	SER	0	-0.085	-0.033	34.516	-0.003	-0.003	0.000	0.000	0.000	0.000
257	B	262	LEU	0	-0.028	-0.007	31.150	-0.002	-0.002	0.000	0.000	0.000	0.000
258	B	263	THR	0	0.010	0.001	35.831	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	264	GLN	0	0.003	0.001	36.715	0.015	0.015	0.000	0.000	0.000	0.000
260	B	265	MET	0	0.004	0.001	33.137	-0.006	-0.006	0.000	0.000	0.000	0.000
261	B	266	PRO	0	-0.018	0.007	35.913	0.001	0.001	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.839	0.897	31.128	-0.248	-0.248	0.000	0.000	0.000	0.000
263	B	268	MET	0	-0.041	-0.007	32.892	-0.010	-0.010	0.000	0.000	0.000	0.000
264	B	269	ASN	0	0.002	0.006	33.505	0.015	0.015	0.000	0.000	0.000	0.000
265	B	270	PHE	0	0.069	0.022	26.747	0.003	0.003	0.000	0.000	0.000	0.000
266	B	271	ALA	0	0.029	0.021	31.416	0.008	0.008	0.000	0.000	0.000	0.000
267	B	272	ASN	0	-0.088	-0.052	33.714	-0.008	-0.008	0.000	0.000	0.000	0.000
268	B	273	VAL	0	-0.011	0.005	28.600	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	274	PHE	0	-0.042	-0.018	25.082	0.013	0.013	0.000	0.000	0.000	0.000
270	B	275	ILE	0	0.010	0.003	29.050	-0.014	-0.014	0.000	0.000	0.000	0.000
271	B	276	GLY	0	-0.025	-0.018	30.040	0.008	0.008	0.000	0.000	0.000	0.000
272	B	277	ALA	0	-0.008	0.009	27.016	-0.005	-0.005	0.000	0.000	0.000	0.000
273	B	278	ASN	0	0.005	-0.014	27.047	-0.021	-0.021	0.000	0.000	0.000	0.000
274	B	279	PRO	0	0.026	-0.001	29.160	0.017	0.017	0.000	0.000	0.000	0.000
275	B	280	LEU	0	0.014	0.009	29.155	0.008	0.008	0.000	0.000	0.000	0.000
276	B	281	ALA	0	0.061	0.034	25.149	0.015	0.015	0.000	0.000	0.000	0.000
277	B	282	VAL	0	-0.024	-0.013	26.792	0.027	0.027	0.000	0.000	0.000	0.000
278	B	283	ASP	-1	-0.828	-0.899	28.899	0.237	0.237	0.000	0.000	0.000	0.000
279	B	284	LEU	0	0.014	0.008	22.054	0.005	0.005	0.000	0.000	0.000	0.000
280	B	285	LEU	0	0.022	-0.007	23.121	0.023	0.023	0.000	0.000	0.000	0.000
281	B	286	GLU	-1	-0.831	-0.899	25.264	0.283	0.283	0.000	0.000	0.000	0.000
282	B	287	LYS	1	0.835	0.912	25.200	-0.238	-0.238	0.000	0.000	0.000	0.000
283	B	288	MET	0	-0.009	0.011	20.439	0.015	0.015	0.000	0.000	0.000	0.000
284	B	289	LEU	0	-0.064	-0.026	21.684	0.026	0.026	0.000	0.000	0.000	0.000
285	B	290	VAL	0	0.016	0.020	23.956	-0.028	-0.028	0.000	0.000	0.000	0.000
286	B	291	LEU	0	0.023	-0.006	24.051	0.026	0.026	0.000	0.000	0.000	0.000
287	B	292	ASP	-1	-0.831	-0.912	24.738	0.232	0.232	0.000	0.000	0.000	0.000
288	B	293	SER	0	0.041	0.016	20.740	-0.010	-0.010	0.000	0.000	0.000	0.000
289	B	294	ASP	-1	-0.865	-0.933	22.276	0.199	0.199	0.000	0.000	0.000	0.000
290	B	295	LYS	1	0.818	0.908	24.778	-0.196	-0.196	0.000	0.000	0.000	0.000
291	B	296	ARG	1	0.727	0.892	18.943	-0.459	-0.459	0.000	0.000	0.000	0.000
292	B	297	ILE	0	0.012	0.016	21.015	-0.014	-0.014	0.000	0.000	0.000	0.000
293	B	298	THR	0	0.052	0.007	18.823	0.042	0.042	0.000	0.000	0.000	0.000
294	B	299	ALA	0	0.065	0.027	14.999	-0.004	-0.004	0.000	0.000	0.000	0.000
295	B	300	ALA	0	0.014	-0.001	17.098	-0.015	-0.015	0.000	0.000	0.000	0.000
296	B	301	GLN	0	-0.005	-0.008	19.517	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	302	ALA	0	-0.015	-0.011	19.545	-0.018	-0.018	0.000	0.000	0.000	0.000
298	B	303	LEU	0	-0.017	-0.005	17.111	-0.003	-0.003	0.000	0.000	0.000	0.000
299	B	304	ALA	0	0.036	0.035	21.245	-0.026	-0.026	0.000	0.000	0.000	0.000
300	B	305	HIS	0	-0.102	-0.044	24.389	-0.019	-0.019	0.000	0.000	0.000	0.000
301	B	306	ALA	0	0.029	-0.002	26.271	-0.002	-0.002	0.000	0.000	0.000	0.000
302	B	307	TYR	0	-0.107	-0.068	22.231	-0.004	-0.004	0.000	0.000	0.000	0.000
303	B	308	PHE	0	0.025	0.006	20.893	0.019	0.019	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.025	0.002	25.058	-0.017	-0.017	0.000	0.000	0.000	0.000
305	B	310	GLN	0	-0.029	-0.017	24.955	-0.022	-0.022	0.000	0.000	0.000	0.000
306	B	311	TYR	0	-0.080	-0.062	20.292	-0.016	-0.016	0.000	0.000	0.000	0.000
307	B	312	HIS	0	-0.087	-0.054	22.726	-0.020	-0.020	0.000	0.000	0.000	0.000
308	B	313	ASP	-1	-0.812	-0.907	23.194	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	314	PRO	0	-0.090	-0.040	22.904	0.010	0.010	0.000	0.000	0.000	0.000
310	B	315	ASP	-1	-0.981	-0.980	23.418	0.010	0.010	0.000	0.000	0.000	0.000
311	B	316	ASP	-1	-0.902	-0.944	20.391	-0.049	-0.049	0.000	0.000	0.000	0.000
312	B	317	GLU	-1	-0.782	-0.869	18.084	0.235	0.235	0.000	0.000	0.000	0.000
313	B	318	PRO	0	0.005	0.017	15.776	0.014	0.014	0.000	0.000	0.000	0.000
314	B	319	VAL	0	-0.036	-0.033	15.027	0.072	0.072	0.000	0.000	0.000	0.000
315	B	320	ALA	0	-0.011	-0.018	11.712	-0.038	-0.038	0.000	0.000	0.000	0.000
316	B	321	ASP	-1	-0.889	-0.929	13.755	-0.243	-0.243	0.000	0.000	0.000	0.000
317	B	322	PRO	0	-0.050	-0.042	14.373	-0.008	-0.008	0.000	0.000	0.000	0.000
318	B	323	TYR	0	0.016	0.014	7.316	-0.084	-0.084	0.000	0.000	0.000	0.000
319	B	324	ASP	-1	-0.863	-0.901	13.308	-0.350	-0.350	0.000	0.000	0.000	0.000
320	B	325	GLN	0	0.038	-0.006	10.211	-0.171	-0.171	0.000	0.000	0.000	0.000
321	B	326	SER	0	-0.014	-0.029	12.423	0.025	0.025	0.000	0.000	0.000	0.000
322	B	327	PHE	0	-0.033	-0.017	8.417	0.047	0.047	0.000	0.000	0.000	0.000
323	B	328	GLU	-1	-0.613	-0.756	9.198	-0.554	-0.554	0.000	0.000	0.000	0.000
324	B	329	SER	0	-0.054	-0.015	13.498	0.050	0.050	0.000	0.000	0.000	0.000
325	B	330	ARG	1	0.912	0.971	16.518	0.399	0.399	0.000	0.000	0.000	0.000
326	B	331	ASP	-1	-0.886	-0.936	17.026	-0.171	-0.171	0.000	0.000	0.000	0.000
327	B	332	LEU	0	-0.040	-0.022	17.149	0.007	0.007	0.000	0.000	0.000	0.000
328	B	333	LEU	0	0.022	0.000	19.549	0.015	0.015	0.000	0.000	0.000	0.000
329	B	334	ILE	0	-0.031	-0.027	18.276	-0.038	-0.038	0.000	0.000	0.000	0.000
330	B	335	ASP	-1	-0.867	-0.936	18.238	-0.341	-0.341	0.000	0.000	0.000	0.000
331	B	336	GLU	-1	-0.860	-0.924	19.623	-0.308	-0.308	0.000	0.000	0.000	0.000
332	B	337	TRP	0	-0.030	-0.019	13.811	-0.076	-0.076	0.000	0.000	0.000	0.000
333	B	338	LYS	1	0.895	0.969	14.635	0.287	0.287	0.000	0.000	0.000	0.000
334	B	339	SER	0	0.036	0.001	16.106	-0.061	-0.061	0.000	0.000	0.000	0.000
335	B	340	LEU	0	-0.014	0.000	14.615	-0.034	-0.034	0.000	0.000	0.000	0.000
336	B	341	THR	0	-0.040	-0.043	10.599	-0.120	-0.120	0.000	0.000	0.000	0.000
337	B	342	TYR	0	0.024	0.000	13.035	-0.101	-0.101	0.000	0.000	0.000	0.000
338	B	343	ASP	-1	-0.877	-0.934	15.666	-0.585	-0.585	0.000	0.000	0.000	0.000
339	B	344	GLU	-1	-0.916	-0.953	11.157	-0.957	-0.957	0.000	0.000	0.000	0.000
340	B	345	VAL	0	-0.020	-0.001	10.587	-0.103	-0.103	0.000	0.000	0.000	0.000
341	B	346	ILE	0	-0.020	-0.010	12.785	0.003	0.003	0.000	0.000	0.000	0.000
342	B	347	SER	0	-0.057	-0.022	15.582	0.016	0.016	0.000	0.000	0.000	0.000
343	B	348	PHE	0	-0.029	-0.007	10.600	-0.011	-0.011	0.000	0.000	0.000	0.000
344	B	349	VAL	0	-0.016	-0.006	13.933	0.063	0.063	0.000	0.000	0.000	0.000
345	B	350	PRO	0	-0.088	-0.050	12.923	-0.046	-0.046	0.000	0.000	0.000	0.000
346	B	351	PRO	-1	-0.929	-0.945	11.214	-0.772	-0.772	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(B:401:1RA)