FMO DATABASE

FMODB ID: X62ZX

Calculation Name: 1BMK-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-(fluorophenyl)-1-cyclopropylmethyl-5-(2-amino-4-pyrimidinyl)imidazole

ligand 3-letter code: SB5

PDB ID: 1BMK

Chain ID: A

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	-5732652.803514
FMO2-HF: Nuclear repulsion	5592673.920991
FMO2-HF: Total energy	-139978.882523
FMO2-MP2: Total energy	-140388.028948

3D Structure

Snapshot

Ligand structure

SB5

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.
-100.294	-85.246	76.583	-26.865	-64.767	-0.078

Interactive mode: IFIE and PIEDA for fragment #347(A:800:SB5)

Summations of interaction energy for fragment #347(A:800:SB5)

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.
-100.294	-85.246	76.583	-26.865	-64.767	0.078

Interaction energy analysis for fragmet #347(A:800:SB5)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.079 / q_NPA : 0.043

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	0.854	0.911	15.246	-0.648	-0.648	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.097	0.064	18.397	0.022	0.022	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.006	0.014	13.091	0.013	0.013	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.038	-0.029	14.150	-0.081	-0.081	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.968	0.985	15.890	-0.536	-0.536	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.037	0.008	14.932	-0.121	-0.121	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.991	-0.990	15.923	0.374	0.374	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.050	0.022	11.254	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.014	-0.002	10.179	0.128	0.128	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.957	0.979	12.264	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.020	0.005	10.437	0.110	0.110	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.008	0.005	13.247	-0.058	-0.058	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.007	-0.025	6.548	0.228	0.228	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.921	-0.974	13.010	0.640	0.640	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.005	0.005	9.597	0.142	0.142	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.024	-0.016	11.204	-0.134	-0.134	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.863	-0.953	13.505	0.439	0.439	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.814	0.918	11.460	-0.869	-0.869	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.055	-0.048	8.821	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.005	-0.013	11.939	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.008	-0.007	13.197	0.028	0.028	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.022	0.010	9.843	0.017	0.017	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.021	-0.011	9.831	-0.190	-0.190	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.030	-0.017	7.064	0.067	0.067	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.012	0.013	2.854	-1.538	0.189	0.251	-0.433	-1.545	0.000
26	A	31	GLY	0	0.023	0.018	2.420	-5.421	-4.442	2.958	-1.562	-2.374	-0.010
27	A	32	SER	0	-0.060	-0.044	2.302	1.732	0.335	4.273	-0.207	-2.669	0.001
28	A	33	GLY	0	0.065	0.022	2.784	0.369	-1.579	-0.042	2.484	-0.494	-0.003
29	A	34	ALA	0	-0.047	-0.014	5.090	0.673	0.762	-0.001	-0.002	-0.086	0.000
30	A	35	TYR	0	-0.024	0.000	2.131	-4.712	-4.605	7.268	-2.213	-5.162	0.009
31	A	36	GLY	0	0.040	-0.013	5.576	1.019	1.019	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.017	0.019	3.908	-1.458	-1.100	0.002	-0.089	-0.272	0.000
33	A	38	VAL	0	0.019	0.009	1.991	-2.487	-0.643	7.477	-2.378	-6.943	0.010
34	A	39	CYS	0	-0.014	0.015	4.028	-1.647	-1.338	-0.001	-0.020	-0.288	0.000
35	A	40	ALA	0	0.017	0.023	5.388	0.492	0.693	-0.001	-0.007	-0.194	0.000
36	A	41	ALA	0	0.005	-0.008	6.691	-0.472	-0.472	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.017	0.000	9.653	0.153	0.153	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.704	-0.804	10.012	0.700	0.700	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.057	-0.043	11.966	-0.069	-0.069	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.870	0.942	14.078	-0.545	-0.545	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.005	-0.041	11.727	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.013	0.019	14.357	-0.069	-0.069	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.004	0.008	9.230	-0.057	-0.057	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.954	0.978	7.803	0.191	0.191	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.013	-0.022	5.882	0.095	0.095	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.008	-0.001	2.707	-2.251	0.070	3.265	-1.516	-4.070	0.013
47	A	52	VAL	0	-0.001	-0.004	2.536	-6.051	-4.068	1.226	-1.146	-2.063	-0.015
48	A	53	LYS	1	0.882	0.965	2.228	-37.900	-35.569	11.526	-4.441	-9.417	0.062
49	A	54	LYS	1	0.852	0.961	4.013	-2.551	-2.266	0.009	-0.037	-0.257	0.001
50	A	55	LEU	0	-0.002	-0.015	6.696	0.278	0.278	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.019	-0.018	8.984	-0.588	-0.588	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.918	0.970	11.277	-1.248	-1.248	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.020	0.020	12.185	-0.065	-0.065	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.069	0.020	13.739	-0.079	-0.079	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.010	0.006	15.466	-0.185	-0.185	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.016	-0.010	18.508	-0.077	-0.077	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.129	0.062	19.074	0.107	0.107	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.032	0.017	17.477	0.054	0.054	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.070	-0.027	13.538	0.121	0.121	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.044	0.035	14.390	0.218	0.218	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.861	0.947	15.189	-0.542	-0.542	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.898	0.956	8.538	-2.206	-2.206	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.031	-0.023	10.439	0.339	0.339	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.021	0.012	10.389	0.116	0.116	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.800	0.874	11.253	-0.969	-0.969	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.942	-0.977	4.639	6.442	6.639	-0.001	-0.005	-0.191	0.000
67	A	72	LEU	0	-0.011	0.008	7.124	-0.055	-0.055	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.884	0.937	8.640	-0.909	-0.909	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.003	0.005	8.201	-0.129	-0.129	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.003	-0.015	2.855	-0.947	-0.243	0.123	-0.154	-0.672	-0.001
71	A	76	LYS	1	0.770	0.880	6.664	-1.101	-1.101	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.046	-0.009	9.574	-0.107	-0.107	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.055	-0.010	8.359	-0.145	-0.145	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.927	0.965	9.876	-0.473	-0.473	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.112	0.055	11.817	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.848	-0.915	11.986	-0.213	-0.213	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.015	0.005	11.646	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.026	-0.010	8.925	-0.106	-0.106	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.054	-0.012	2.493	-1.140	-0.422	1.308	-0.401	-1.625	0.001
80	A	85	GLY	0	0.064	0.032	6.651	0.214	0.214	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.044	-0.017	3.079	-0.625	0.156	0.061	-0.257	-0.586	0.002
82	A	87	LEU	0	-0.016	-0.013	5.004	-0.481	-0.377	-0.001	-0.003	-0.100	0.000
83	A	88	ASP	-1	-0.837	-0.902	5.643	0.955	0.955	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.019	0.006	5.446	0.716	0.753	-0.001	-0.004	-0.032	0.000
85	A	90	PHE	0	-0.027	-0.007	7.448	-0.341	-0.341	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.011	-0.070	10.228	0.201	0.201	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.028	-0.011	13.003	-0.090	-0.090	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.056	-0.008	15.675	-0.097	-0.097	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.940	0.957	18.062	-0.503	-0.503	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.006	-0.001	20.857	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.068	0.027	19.742	0.059	0.059	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.921	-0.963	21.145	0.555	0.555	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.907	-0.940	20.247	0.617	0.617	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.070	-0.020	13.315	0.091	0.091	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.017	-0.033	16.796	-0.070	-0.070	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.931	-0.955	12.421	1.484	1.484	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.053	0.047	7.921	-0.165	-0.165	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.009	-0.001	6.775	0.488	0.488	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.010	0.005	2.577	-2.398	-0.385	1.121	-1.058	-2.076	0.009
100	A	105	VAL	0	0.020	0.013	2.534	-6.146	-3.537	1.461	-1.542	-2.528	-0.011
101	A	106	THR	0	0.008	0.002	2.550	-3.665	0.038	3.696	-1.773	-5.626	0.010
102	A	107	HIS	0	0.075	0.035	4.180	-0.136	0.369	0.002	-0.078	-0.429	0.000
103	A	108	LEU	0	-0.031	-0.020	2.443	-7.563	-5.207	6.267	-2.813	-5.810	-0.003
104	A	109	MET	0	-0.014	-0.025	1.857	-7.947	-18.953	23.566	-5.903	-6.656	0.027
105	A	110	GLY	0	-0.024	-0.008	2.434	-10.362	-7.768	0.773	-1.283	-2.084	-0.024
106	A	111	ALA	0	0.011	0.007	5.043	-1.285	-1.253	-0.001	-0.002	-0.030	0.000
107	A	112	ASP	-1	-0.806	-0.895	7.445	-2.858	-2.858	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.052	0.018	9.200	0.261	0.261	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.028	0.000	10.623	0.445	0.445	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.138	-0.046	9.724	-0.121	-0.121	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.055	-0.009	12.294	0.084	0.084	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.052	0.036	15.580	0.119	0.119	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.853	0.934	12.719	1.707	1.707	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.070	-0.011	17.247	0.014	0.014	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.079	-0.052	20.060	0.097	0.097	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.940	0.993	22.078	0.368	0.368	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.035	0.025	18.879	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.023	-0.007	23.456	0.038	0.038	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.727	-0.873	24.815	-0.327	-0.327	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.879	-0.933	25.626	-0.305	-0.305	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.026	-0.001	20.844	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.027	-0.012	20.632	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.025	-0.013	21.782	0.000	0.000	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.058	0.034	17.524	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.004	0.006	15.360	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.030	-0.029	17.347	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.037	-0.044	19.698	0.010	0.010	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.027	-0.007	15.144	0.023	0.023	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.045	-0.006	15.024	0.009	0.009	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.013	-0.023	16.522	0.052	0.052	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.789	0.901	17.057	0.239	0.239	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.036	0.016	15.060	0.045	0.045	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.041	-0.026	15.506	0.057	0.057	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.880	0.934	17.130	0.107	0.107	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.028	0.021	13.086	0.035	0.035	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.006	0.011	11.896	0.054	0.054	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.109	-0.080	15.338	0.047	0.047	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.072	-0.023	18.445	0.033	0.033	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.030	0.016	16.285	0.018	0.018	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.949	-0.967	18.157	0.203	0.203	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.043	-0.016	12.707	0.057	0.057	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.021	-0.022	16.231	-0.063	-0.063	0.000	0.000	0.000	0.000
143	A	148	HIS	0	0.011	-0.006	9.429	0.181	0.181	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.835	0.910	13.238	-0.181	-0.181	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.891	-0.947	11.633	-0.409	-0.409	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.051	0.048	12.493	-0.134	-0.134	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.887	0.929	10.135	0.970	0.970	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.061	0.024	11.810	-0.126	-0.126	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.017	-0.018	7.998	0.040	0.040	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.094	-0.050	6.944	-0.292	-0.292	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.016	-0.002	8.656	0.266	0.266	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.013	0.015	5.826	-0.267	-0.267	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.014	-0.020	7.927	0.339	0.339	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.001	0.021	9.634	-0.264	-0.264	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.937	-0.998	11.042	-0.662	-0.662	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.905	-0.929	13.864	-0.408	-0.408	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.102	-0.070	14.928	0.023	0.023	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.889	-0.919	12.164	-0.352	-0.352	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.036	-0.022	11.003	-0.151	-0.151	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.881	0.940	6.713	0.677	0.677	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.011	-0.001	8.875	-0.246	-0.246	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.024	-0.024	4.507	-0.338	0.000	0.000	-0.015	-0.322	0.000
163	A	168	ASP	-1	-0.883	-0.937	4.742	-0.087	0.087	-0.001	-0.007	-0.166	0.000
164	A	169	PHE	0	-0.030	-0.018	6.102	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.065	0.026	8.749	0.286	0.286	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.036	-0.018	11.172	0.198	0.198	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.031	0.002	10.349	0.204	0.204	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.798	0.912	9.063	-0.406	-0.406	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.025	-0.019	12.475	-0.103	-0.103	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.056	-0.025	12.306	0.074	0.074	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.825	-0.909	14.864	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.936	-0.960	17.185	-0.078	-0.078	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.863	-0.943	12.214	-0.177	-0.177	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.045	-0.017	16.101	-0.107	-0.107	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.031	0.013	18.465	0.010	0.010	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.039	0.028	20.059	-0.044	-0.044	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.004	0.007	21.258	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.017	0.008	16.252	-0.073	-0.073	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.072	0.008	14.383	0.037	0.037	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.073	-0.048	12.332	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.810	0.872	14.887	0.414	0.414	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.043	0.003	18.173	0.010	0.010	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.033	-0.039	15.963	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.872	0.947	15.924	0.204	0.204	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.044	0.033	20.364	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.023	0.004	23.572	0.018	0.018	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.763	-0.893	25.218	-0.086	-0.086	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.023	0.022	19.502	0.026	0.026	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.103	-0.031	22.756	0.004	0.004	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.008	-0.017	24.003	0.001	0.001	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.057	-0.014	24.201	0.022	0.022	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.001	0.007	27.189	0.005	0.005	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.027	-0.028	28.249	0.003	0.003	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.000	0.015	26.374	0.006	0.006	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.032	0.011	19.439	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.076	0.051	23.461	0.017	0.017	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.109	0.025	20.511	0.009	0.009	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.016	-0.006	20.823	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.031	-0.009	19.103	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.699	-0.844	16.746	-0.139	-0.139	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.024	-0.002	19.046	-0.058	-0.058	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.013	-0.006	21.979	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.011	-0.015	17.787	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.015	0.009	18.492	-0.067	-0.067	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.022	0.008	20.384	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.079	-0.036	20.213	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.011	0.014	15.769	-0.035	-0.035	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.034	0.035	19.349	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.001	-0.010	22.278	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.836	-0.896	18.104	-0.794	-0.794	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.011	0.001	18.004	-0.027	-0.027	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.003	0.014	21.641	0.016	0.016	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.105	-0.066	25.087	0.009	0.009	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.022	0.014	22.353	0.014	0.014	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.854	0.923	22.562	0.506	0.506	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.040	0.032	19.559	0.013	0.013	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.014	0.015	21.727	0.037	0.037	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.012	-0.011	23.012	0.041	0.041	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.006	0.009	22.249	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.021	0.001	23.281	0.016	0.016	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.051	-0.045	23.339	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.843	-0.924	24.219	-0.212	-0.212	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.069	0.024	22.152	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.004	0.000	25.849	0.005	0.005	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.856	-0.916	27.666	-0.276	-0.276	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.047	-0.005	21.873	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.008	0.004	26.853	0.000	0.000	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.934	0.965	29.154	0.170	0.170	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.028	-0.006	26.611	0.006	0.006	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.006	0.010	25.450	0.002	0.002	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.008	-0.011	29.426	0.009	0.009	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.940	0.978	32.488	0.233	0.233	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.001	0.008	29.312	0.005	0.005	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.007	-0.009	30.410	0.008	0.008	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.010	0.015	33.291	0.012	0.012	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.027	-0.010	35.219	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.011	-0.007	34.784	0.004	0.004	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.062	0.047	37.306	0.002	0.002	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.031	-0.001	39.288	0.004	0.004	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.901	-0.944	38.364	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.069	0.020	32.561	0.007	0.007	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.025	0.008	35.921	0.007	0.007	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.883	0.939	37.728	0.019	0.019	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.881	0.959	33.581	0.035	0.035	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.052	0.011	33.020	0.008	0.008	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.009	-0.011	32.121	0.006	0.006	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.025	0.037	33.742	0.003	0.003	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.861	-0.959	35.334	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.037	0.017	35.641	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.018	0.012	33.233	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.890	0.949	35.144	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.001	-0.005	38.041	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.006	0.007	33.437	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.028	0.035	34.070	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.053	-0.024	37.436	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.115	-0.086	38.993	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.065	-0.023	35.413	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.015	-0.001	39.874	0.007	0.007	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.013	-0.010	40.364	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.038	-0.020	35.663	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.002	0.019	39.381	0.003	0.003	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.921	0.976	34.905	0.152	0.152	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.063	-0.024	35.127	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.010	-0.017	36.632	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.127	0.038	30.130	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.035	0.041	33.838	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.046	-0.027	36.204	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.059	-0.013	30.805	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.028	-0.026	27.489	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.004	-0.008	31.765	0.008	0.008	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.024	-0.013	33.398	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.016	0.009	30.849	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.059	0.035	30.776	0.034	0.034	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.042	-0.003	32.470	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.007	0.012	31.744	0.006	0.006	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.038	0.016	28.465	0.001	0.001	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.043	-0.032	29.853	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.784	-0.883	32.135	-0.154	-0.154	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.011	0.007	25.899	0.008	0.008	0.000	0.000	0.000	0.000
280	A	285	LEU	0	-0.003	-0.023	25.698	0.003	0.003	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.950	-0.982	28.914	-0.169	-0.169	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.833	0.924	29.925	0.161	0.161	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.004	0.016	24.800	0.011	0.011	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.039	-0.007	25.014	0.005	0.005	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.014	0.013	28.388	0.008	0.008	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.008	-0.012	29.406	0.003	0.003	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.853	-0.945	30.186	-0.041	-0.041	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.037	0.010	26.755	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.911	-0.953	28.454	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.762	0.867	30.933	0.056	0.056	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.715	0.868	24.569	0.117	0.117	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.003	0.016	26.535	0.014	0.014	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.034	-0.004	25.239	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.070	0.027	21.230	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.015	-0.002	23.213	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.005	-0.003	25.217	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.018	-0.015	24.858	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.025	-0.003	21.586	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.038	0.030	25.653	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.125	-0.072	28.693	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.033	-0.003	29.556	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.092	-0.066	25.096	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.011	0.002	23.508	-0.025	-0.025	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.008	0.020	27.003	0.007	0.007	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.049	-0.031	27.083	0.026	0.026	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.040	-0.032	23.106	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.113	-0.056	24.834	0.017	0.017	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.796	-0.898	25.323	-0.076	-0.076	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.083	-0.036	25.750	0.004	0.004	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.970	-0.977	26.973	-0.014	-0.014	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.923	-0.957	21.970	-0.077	-0.077	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.785	-0.853	21.446	-0.170	-0.170	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.013	0.008	18.996	0.014	0.014	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.037	-0.022	19.809	-0.024	-0.024	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.008	-0.018	16.442	0.011	0.011	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.894	-0.930	17.683	0.243	0.243	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.025	-0.037	18.412	0.010	0.010	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.015	0.002	13.179	0.081	0.081	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.872	-0.928	17.877	0.408	0.408	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.050	0.005	17.034	0.115	0.115	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.034	-0.005	18.788	0.005	0.005	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.006	-0.015	14.605	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.746	-0.868	16.121	0.720	0.720	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.052	-0.023	19.909	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.894	0.970	22.150	-0.424	-0.424	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.948	-0.973	23.046	0.451	0.451	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.021	-0.004	21.365	-0.021	-0.021	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.050	0.010	23.965	0.016	0.016	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.028	0.002	20.399	0.045	0.045	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.877	-0.957	20.743	0.695	0.695	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.841	-0.918	22.058	0.495	0.495	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.040	-0.012	17.520	0.055	0.055	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.890	0.968	17.147	-0.769	-0.769	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.060	0.011	17.313	0.051	0.051	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.008	0.028	17.518	0.001	0.001	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.053	-0.056	12.334	0.102	0.102	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.025	-0.007	13.766	0.094	0.094	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.853	-0.912	15.859	0.678	0.678	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.907	-0.955	12.407	0.904	0.904	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.068	-0.026	10.780	0.065	0.065	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.039	-0.018	12.340	-0.033	-0.033	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.055	-0.039	15.420	-0.050	-0.050	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.054	-0.008	8.950	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	349	VAL	0	0.005	0.005	12.758	-0.060	-0.060	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.076	-0.043	11.385	0.031	0.031	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.939	-0.959	10.361	0.384	0.384	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:800:SB5)