FMO DATABASE

FMODB ID: XQRYP

Calculation Name: 3O8T-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-(5-tert-butyl-2-methyl-2h-pyrazol-3-yl)-3-(4-chloro-phenyl)-urea

ligand 3-letter code: BMU

PDB ID: 3O8T

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	-5728659.565395
FMO2-HF: Nuclear repulsion	5588372.920005
FMO2-HF: Total energy	-140286.64539
FMO2-MP2: Total energy	-140695.122306

3D Structure

Snapshot

Ligand structure

BMU

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.
-105.665	-83.206	66.257	-27.157	-61.563	0.076

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

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

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.
-105.665	-83.206	66.257	-27.157	-61.563	-0.076

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.076 / q_NPA : -0.059

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	0.868	0.912	17.209	0.212	0.212	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.082	0.053	20.303	-0.047	-0.047	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.053	0.036	14.324	0.050	0.050	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.085	-0.050	15.704	-0.009	-0.009	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.934	0.972	17.357	0.177	0.177	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.032	0.013	16.197	0.074	0.074	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.962	-0.978	16.880	-0.053	-0.053	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.001	-0.009	13.038	0.061	0.061	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.031	-0.026	13.813	-0.097	-0.097	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.930	0.962	16.496	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.008	0.015	12.721	-0.135	-0.135	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.042	0.033	15.997	0.100	0.100	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.006	-0.017	7.416	-0.210	-0.210	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.894	-0.960	13.772	-0.316	-0.316	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.013	0.012	11.231	-0.117	-0.117	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.022	-0.010	12.916	0.006	0.006	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.903	-0.967	15.520	0.197	0.197	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.797	0.883	14.305	-0.331	-0.331	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.041	-0.009	11.508	0.160	0.160	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.043	0.035	14.112	-0.092	-0.092	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.013	-0.019	14.178	0.085	0.085	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.016	0.009	10.693	0.112	0.112	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.016	-0.005	11.450	-0.146	-0.146	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.019	-0.024	9.927	0.278	0.278	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.028	0.034	7.719	-0.110	-0.110	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.008	0.014	9.084	0.055	0.055	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.026	-0.037	10.475	-0.184	-0.184	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.052	0.040	9.202	0.361	0.361	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.076	-0.043	9.760	-0.517	-0.517	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.021	0.028	11.315	0.001	0.001	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.080	0.036	9.941	0.098	0.098	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.100	-0.070	6.166	-0.265	-0.265	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.060	0.037	2.594	1.623	0.134	3.907	-0.561	-1.857	0.002
34	A	39	CYS	0	-0.066	-0.006	5.060	-1.455	-1.402	0.000	-0.025	-0.029	0.000
35	A	40	ALA	0	0.045	0.026	6.680	0.656	0.656	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.004	-0.010	8.598	-0.395	-0.395	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.020	-0.007	10.830	0.111	0.111	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.716	-0.829	12.373	0.522	0.522	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.006	-0.036	14.102	-0.057	-0.057	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.888	0.945	17.213	-0.183	-0.183	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.021	-0.023	14.815	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.003	0.008	17.228	0.008	0.008	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.016	0.014	13.411	0.027	0.027	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.919	0.957	10.865	-1.188	-1.188	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.012	0.006	7.904	0.049	0.049	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.019	0.006	3.185	-0.650	-0.298	0.506	-0.192	-0.666	0.000
47	A	52	VAL	0	-0.005	-0.005	4.873	-0.216	-0.031	0.002	-0.022	-0.165	0.000
48	A	53	LYS	1	0.973	0.985	2.438	2.999	5.415	3.554	-1.676	-4.294	0.020
49	A	54	LYS	1	0.880	0.957	4.241	-1.138	-1.008	0.001	-0.031	-0.099	0.000
50	A	55	LEU	0	-0.014	-0.019	4.796	-0.030	0.050	-0.001	-0.003	-0.077	0.000
51	A	56	SER	0	-0.004	0.005	8.173	0.601	0.601	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.877	0.934	11.148	0.803	0.803	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.071	0.051	10.527	-0.103	-0.103	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.061	0.009	12.194	-0.238	-0.238	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.006	0.013	15.458	0.433	0.433	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.050	0.014	15.709	0.095	0.095	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.103	0.038	15.733	-0.189	-0.189	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.013	0.002	12.306	-0.219	-0.219	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.117	-0.066	11.393	-0.408	-0.408	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.043	0.034	10.943	-0.581	-0.581	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.842	0.933	10.434	1.400	1.400	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.914	0.961	6.215	4.029	4.029	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.015	-0.008	6.273	-2.100	-2.100	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.029	0.025	7.745	-0.903	-0.903	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.796	0.847	4.210	3.675	3.850	-0.001	-0.009	-0.165	0.000
66	A	71	GLU	-1	-0.838	-0.890	1.714	-67.592	-72.263	23.754	-10.198	-8.885	-0.126
67	A	72	LEU	0	-0.017	-0.017	4.305	-0.014	0.061	-0.001	-0.008	-0.066	0.000
68	A	73	ARG	1	0.863	0.935	7.543	2.679	2.679	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.005	0.004	2.603	-2.397	0.100	0.735	-0.768	-2.464	0.005
70	A	75	LEU	0	0.003	-0.003	2.465	-0.723	2.207	1.995	-0.931	-3.993	0.004
71	A	76	LYS	1	0.769	0.860	5.986	2.838	2.838	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.049	-0.018	6.415	0.316	0.316	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.075	-0.020	2.336	-0.280	0.212	1.823	-0.391	-1.924	-0.001
74	A	79	LYS	1	0.933	0.967	5.772	0.155	0.155	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.100	0.055	7.123	0.095	0.095	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.821	-0.900	8.393	1.131	1.131	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.028	-0.016	8.606	0.047	0.047	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.001	-0.012	2.998	-0.559	0.244	0.497	-0.186	-1.114	0.000
79	A	84	ILE	0	-0.065	-0.017	2.152	-5.497	-2.206	4.407	-1.853	-5.845	0.014
80	A	85	GLY	0	0.069	0.033	4.673	-0.978	-0.789	-0.001	-0.011	-0.178	0.000
81	A	86	LEU	0	-0.073	-0.032	5.846	0.435	0.435	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.004	-0.011	7.733	0.013	0.013	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.850	-0.940	8.232	-0.397	-0.397	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.008	0.012	7.642	-0.326	-0.326	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.023	-0.004	9.341	0.224	0.224	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.001	-0.034	10.919	-0.194	-0.194	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.003	0.002	13.666	0.097	0.097	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.029	0.000	16.559	0.072	0.072	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.984	0.983	18.680	0.428	0.428	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.022	-0.012	21.296	0.025	0.025	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.071	0.035	19.238	-0.072	-0.072	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.929	-0.975	20.957	-0.731	-0.731	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.986	-0.987	21.241	-0.527	-0.527	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.066	-0.017	12.938	-0.052	-0.052	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.023	-0.051	16.280	-0.142	-0.142	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.929	-0.938	12.509	-1.185	-1.185	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.019	0.007	7.746	0.058	0.058	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.027	0.009	6.963	-0.059	-0.059	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.003	0.003	2.619	-1.634	-0.562	0.530	-0.294	-1.308	-0.001
100	A	105	VAL	0	0.009	0.009	4.229	1.180	1.462	0.000	-0.054	-0.227	0.000
101	A	106	THR	0	0.037	0.014	3.398	-1.297	-0.588	0.426	-0.194	-0.942	0.001
102	A	107	HIS	0	0.069	0.029	6.191	0.140	0.140	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.044	-0.011	6.052	0.888	0.981	-0.001	-0.002	-0.089	0.000
104	A	109	MET	0	0.006	0.003	7.214	-0.456	-0.456	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.036	-0.022	8.648	0.154	0.154	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.002	0.007	10.801	-0.117	-0.117	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.812	-0.903	8.575	1.655	1.655	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.071	0.018	10.489	-0.226	-0.226	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.068	-0.032	12.591	-0.215	-0.215	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.033	-0.026	12.497	-0.074	-0.074	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.037	0.019	14.778	-0.106	-0.106	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.035	0.021	17.337	-0.085	-0.085	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.796	0.894	17.773	-0.789	-0.789	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.040	0.009	20.016	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.033	0.023	19.303	0.005	0.005	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.898	0.963	22.647	-0.431	-0.431	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.018	0.011	18.840	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.024	-0.003	23.310	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.753	-0.870	23.014	0.490	0.490	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.838	-0.904	22.368	0.588	0.588	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.057	0.021	20.345	0.037	0.037	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.031	-0.013	18.537	0.072	0.072	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.028	-0.007	17.672	0.054	0.054	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.071	0.044	17.340	0.040	0.040	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.003	-0.004	14.344	0.082	0.082	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.023	-0.023	12.814	0.124	0.124	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.038	-0.035	12.934	0.083	0.083	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.033	0.007	11.412	0.105	0.105	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.042	-0.011	7.925	0.141	0.141	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.013	-0.013	8.436	0.080	0.080	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.796	0.893	10.541	-0.874	-0.874	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.033	0.016	7.012	-0.048	-0.048	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.039	-0.035	5.531	0.033	0.033	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.882	0.931	7.305	-0.605	-0.605	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.033	0.031	5.404	-0.109	-0.109	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.019	-0.007	2.165	-1.048	-0.684	2.180	-0.407	-2.136	-0.003
137	A	142	HIS	0	-0.079	-0.061	5.267	-0.318	-0.252	-0.001	-0.001	-0.064	0.000
138	A	143	SER	0	-0.046	-0.013	8.194	-0.197	-0.197	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.014	0.012	7.030	-0.141	-0.141	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.961	-0.984	9.132	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.030	0.007	2.990	-0.753	-0.115	0.102	-0.119	-0.621	0.000
142	A	147	ILE	0	-0.056	-0.040	5.860	0.026	0.026	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.027	-0.032	2.360	-2.116	-1.120	3.483	-0.929	-3.550	0.001
144	A	149	ARG	1	0.860	0.914	3.912	-0.969	-0.840	0.002	0.036	-0.168	0.000
145	A	150	ASP	-1	-0.856	-0.934	5.660	-0.507	-0.507	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.036	0.024	5.273	0.195	0.195	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.828	0.917	7.335	-0.647	-0.647	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.020	0.005	8.814	0.307	0.307	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.004	-0.007	9.434	0.215	0.215	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.058	-0.016	5.051	0.096	0.096	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.039	-0.013	5.711	0.901	0.901	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.021	0.017	6.584	-0.350	-0.350	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.001	-0.012	8.665	-0.060	-0.060	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.030	-0.030	12.212	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.987	-1.002	14.211	0.886	0.886	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.833	-0.889	17.366	0.755	0.755	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.153	-0.113	16.592	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.842	-0.872	14.196	1.093	1.093	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.039	-0.029	8.455	0.168	0.168	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.833	0.907	6.377	-2.169	-2.169	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.012	0.000	2.442	-0.424	-0.142	1.243	-0.227	-1.299	-0.001
162	A	167	LEU	0	-0.012	-0.002	2.324	-3.741	-0.564	4.162	-2.101	-5.239	0.002
163	A	168	ASP	-1	-0.794	-0.904	1.963	-15.158	-12.185	11.657	-4.474	-10.156	0.016
164	A	169	PHE	0	-0.019	-0.008	2.981	-11.692	-7.947	1.298	-1.529	-3.514	-0.009
165	A	170	GLY	0	-0.003	-0.002	3.868	-1.390	-1.120	0.000	0.006	-0.277	0.000
166	A	171	LEU	0	0.048	0.014	5.178	1.090	1.245	-0.001	-0.003	-0.152	0.000
167	A	172	ALA	0	-0.095	-0.058	7.319	0.486	0.486	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.720	0.860	7.093	0.482	0.482	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.012	0.001	6.916	0.386	0.386	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.029	-0.009	10.931	0.204	0.204	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.771	-0.879	10.411	0.533	0.533	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.794	-0.875	9.496	0.463	0.463	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.766	-0.850	11.500	0.043	0.043	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.086	-0.039	14.452	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.053	-0.051	11.458	0.090	0.090	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.035	0.018	12.757	0.091	0.091	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.121	-0.052	13.522	0.002	0.002	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.012	0.014	14.197	-0.060	-0.060	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.027	0.008	15.581	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.041	-0.039	13.069	0.052	0.052	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.791	0.880	13.865	-0.125	-0.125	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.065	-0.024	15.745	0.007	0.007	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.028	-0.020	12.282	0.014	0.014	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.905	0.978	11.122	0.105	0.105	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.034	0.018	13.205	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.011	0.000	15.115	-0.070	-0.070	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.748	-0.869	15.704	0.169	0.169	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.016	-0.004	11.218	-0.060	-0.060	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.067	-0.023	15.501	-0.077	-0.077	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.046	-0.010	18.211	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.046	-0.021	17.363	-0.032	-0.032	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.015	-0.001	18.289	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.061	-0.025	13.844	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.033	-0.025	16.547	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.035	-0.014	12.513	0.002	0.002	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.151	0.131	13.378	0.005	0.005	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.072	0.007	9.252	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.039	-0.045	10.090	0.112	0.112	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.054	-0.033	9.576	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.696	-0.830	6.288	1.651	1.651	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.011	-0.002	9.353	0.064	0.064	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.000	0.004	12.447	-0.042	-0.042	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.001	-0.019	10.387	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.015	0.010	10.316	0.011	0.011	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.044	0.021	12.591	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.086	-0.044	14.879	-0.064	-0.064	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.004	0.009	10.391	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.015	0.027	14.888	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.009	0.000	17.032	-0.037	-0.037	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.842	-0.902	17.431	0.596	0.596	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.027	-0.011	15.301	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.004	0.013	19.497	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.067	-0.037	22.551	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.055	-0.027	22.442	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.907	0.949	23.168	-0.321	-0.321	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.032	0.024	18.718	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.008	0.005	19.798	-0.042	-0.042	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.005	-0.012	19.329	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.032	0.016	20.651	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.009	0.012	21.654	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.013	-0.034	22.546	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.837	-0.938	23.201	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.026	-0.006	17.855	0.033	0.033	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.001	0.003	22.428	0.021	0.021	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.859	-0.911	25.397	0.120	0.120	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.050	0.021	19.089	0.011	0.011	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.036	0.018	22.023	0.028	0.028	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.892	0.951	23.506	-0.036	-0.036	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.035	-0.019	24.127	0.010	0.010	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.027	0.022	19.257	0.014	0.014	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.005	-0.011	23.533	0.009	0.009	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.897	0.961	26.564	-0.135	-0.135	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.026	0.037	23.490	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.008	-0.012	22.883	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.004	0.008	26.284	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.034	-0.021	27.451	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.006	-0.008	26.448	0.007	0.007	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.050	0.038	28.556	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.021	-0.013	30.394	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.980	-0.997	28.458	0.093	0.093	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.065	0.038	24.022	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.008	-0.003	27.530	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.912	0.954	29.956	-0.052	-0.052	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.855	0.935	24.275	-0.101	-0.101	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.027	0.014	25.774	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.017	0.012	27.216	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.010	0.014	27.255	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.860	-0.964	29.161	-0.100	-0.100	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.049	0.042	30.041	0.014	0.014	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.017	0.007	26.654	0.010	0.010	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.912	0.952	28.543	0.068	0.068	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.060	-0.051	30.941	0.017	0.017	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.045	-0.003	26.461	0.004	0.004	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.009	-0.015	26.197	0.012	0.012	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.038	-0.036	30.310	0.014	0.014	0.000	0.000	0.000	0.000
256	A	261	SER	0	0.010	0.016	33.818	0.004	0.004	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.039	-0.002	29.336	0.004	0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	0.011	-0.001	33.643	0.002	0.002	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.009	0.007	33.534	0.003	0.003	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.038	-0.019	30.772	0.008	0.008	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.027	0.026	32.083	0.001	0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.870	0.952	26.996	-0.209	-0.209	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.035	-0.011	29.167	0.002	0.002	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.026	-0.021	29.592	0.005	0.005	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.095	0.039	22.730	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.026	0.019	28.225	0.012	0.012	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.043	-0.025	30.520	0.005	0.005	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.046	-0.013	27.000	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.041	-0.023	23.120	0.011	0.011	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.020	0.004	27.841	0.009	0.009	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.034	-0.016	30.189	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.017	0.005	25.788	0.009	0.009	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.039	0.006	25.603	-0.041	-0.041	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.046	0.012	26.588	0.011	0.011	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.007	0.008	25.052	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.056	0.026	22.448	0.015	0.015	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.033	-0.022	22.591	0.012	0.012	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.794	-0.878	24.549	0.298	0.298	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.006	0.008	17.617	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.029	-0.002	18.977	0.011	0.011	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.938	-0.971	21.017	0.238	0.238	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.840	0.909	21.045	-0.314	-0.314	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.008	0.011	14.680	0.002	0.002	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.052	-0.012	17.793	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.007	0.004	19.772	-0.044	-0.044	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.020	-0.018	19.990	0.011	0.011	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.853	-0.938	20.673	0.118	0.118	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.058	0.027	16.585	0.007	0.007	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.911	-0.946	17.912	0.132	0.132	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.796	0.890	20.425	-0.141	-0.141	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.743	0.893	14.731	-0.315	-0.315	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.019	0.011	16.630	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.052	-0.004	14.479	0.050	0.050	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.063	0.022	10.973	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.017	0.004	13.084	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.003	0.001	15.609	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.019	-0.014	15.289	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.002	-0.006	13.241	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.030	0.041	17.162	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.098	-0.051	20.101	-0.023	-0.023	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.033	-0.001	21.898	0.017	0.017	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.102	-0.073	19.471	0.010	0.010	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.004	-0.004	16.760	0.028	0.028	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.001	0.004	21.039	0.009	0.009	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.063	-0.036	23.747	-0.025	-0.025	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.055	-0.074	18.748	0.021	0.021	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.112	-0.068	18.744	-0.020	-0.020	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.793	-0.890	19.267	0.388	0.388	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.078	-0.037	19.158	0.023	0.023	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.993	-0.987	19.584	0.299	0.299	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.876	-0.934	17.134	0.597	0.597	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.794	-0.845	14.335	0.662	0.662	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.017	0.012	12.517	-0.040	-0.040	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.037	-0.030	11.227	0.092	0.092	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.006	-0.013	8.261	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.888	-0.933	10.397	-0.020	-0.020	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.035	-0.026	11.197	0.010	0.010	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.018	0.015	7.367	-0.270	-0.270	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.846	-0.877	10.891	-0.770	-0.770	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.029	-0.014	8.613	-0.428	-0.428	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.028	-0.047	12.225	-0.076	-0.076	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.036	-0.021	7.847	0.028	0.028	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.682	-0.818	8.473	-2.385	-2.385	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.096	-0.031	12.690	0.030	0.030	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.933	0.975	15.649	1.052	1.052	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.903	-0.942	16.191	-1.152	-1.152	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.031	-0.023	16.545	0.085	0.085	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.016	-0.006	18.614	-0.076	-0.076	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.020	-0.020	17.548	-0.122	-0.122	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.895	-0.957	17.768	-1.174	-1.174	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.829	-0.905	19.303	-0.955	-0.955	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.003	-0.008	13.209	-0.164	-0.164	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.883	0.972	14.702	0.991	0.991	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.031	0.005	16.553	-0.030	-0.030	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.002	0.013	14.583	0.008	0.008	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.057	-0.045	11.185	-0.304	-0.304	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.003	-0.015	13.625	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.854	-0.928	15.950	-0.996	-0.996	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.931	-0.959	12.210	-1.581	-1.581	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.023	0.001	11.261	0.023	0.023	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.030	-0.010	13.418	0.198	0.198	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.026	-0.015	16.449	0.097	0.097	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.051	-0.009	10.789	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.015	-0.007	14.519	0.122	0.122	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.085	-0.044	13.888	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.923	-0.945	12.772	0.269	0.269	0.000	0.000	0.000	0.000

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