FMO DATABASE

FMODB ID: PKV3X

Calculation Name: 4KIN-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 5-(2-chlorophenyl)-n-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide

ligand 3-letter code: 1M8

PDB ID: 4KIN

Chain ID: A

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
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5775832.473009
FMO2-HF: Nuclear repulsion	5634917.652933
FMO2-HF: Total energy	-140914.820076
FMO2-MP2: Total energy	-141324.461575

3D Structure

Snapshot

Ligand structure

1M8

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.
-109.514	-71.343	82.319	-34.375	-86.114	0.061

Interactive mode: IFIE and PIEDA for fragment #347(A:401:1M8)

Summations of interaction energy for fragment #347(A:401:1M8)

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.
-109.514	-71.343	82.319	-34.375	-86.114	-0.061

Interaction energy analysis for fragmet #347(A:401:1M8)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / 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	A	6	PRO	1	0.865	0.910	15.545	0.506	0.506	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.080	0.061	18.561	0.018	0.018	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.028	0.023	12.959	-0.056	-0.056	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.050	-0.028	14.194	0.078	0.078	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.926	0.966	15.931	0.034	0.034	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.047	0.014	14.637	-0.066	-0.066	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.849	-0.883	16.211	0.288	0.288	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.018	0.004	11.647	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.005	-0.020	10.008	0.200	0.200	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.838	0.900	14.006	-0.215	-0.215	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.008	-0.007	13.375	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.020	0.007	15.670	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.016	0.008	6.616	-0.128	-0.128	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.896	-0.973	12.725	-0.200	-0.200	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.007	0.006	9.691	-0.067	-0.067	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.010	0.000	11.264	0.071	0.071	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.889	-0.972	13.734	-0.403	-0.403	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.826	0.919	11.902	1.260	1.260	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.049	-0.039	9.252	-0.098	-0.098	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.012	0.005	12.268	0.182	0.182	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.038	-0.029	13.117	-0.120	-0.120	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.037	0.028	9.264	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.037	-0.020	8.387	0.020	0.020	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.009	-0.020	7.145	0.099	0.099	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.009	-0.002	1.838	-0.591	-1.715	5.725	-1.425	-3.176	0.011
26	A	31	GLY	0	0.013	0.024	3.001	-1.992	-0.666	0.178	-0.715	-0.789	-0.008
27	A	32	SER	0	-0.040	-0.033	5.771	0.061	0.061	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.077	0.034	3.926	0.893	1.626	0.004	-0.117	-0.618	0.000
29	A	34	ALA	0	0.011	0.018	4.395	-4.518	-4.120	0.000	-0.043	-0.355	0.000
30	A	35	TYR	0	0.003	-0.013	5.774	-0.972	-0.972	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.047	0.021	7.633	-1.138	-1.138	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.040	0.009	7.145	1.509	1.509	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.058	0.021	2.912	-4.575	-1.677	1.748	-1.120	-3.526	0.012
34	A	39	CYS	0	-0.046	0.000	5.408	-0.961	-0.961	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.030	0.029	5.259	-0.363	-0.363	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.011	-0.010	6.288	0.082	0.082	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.002	-0.003	9.912	-0.268	-0.268	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.727	-0.841	10.167	-1.250	-1.250	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.028	-0.042	12.124	0.060	0.060	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.901	0.964	14.611	0.853	0.853	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.009	-0.021	12.118	0.052	0.052	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.001	0.017	15.034	0.036	0.036	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.011	0.018	10.337	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.934	0.972	8.181	0.901	0.901	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.002	-0.012	5.804	-0.409	-0.409	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.009	0.010	2.829	-0.651	1.630	1.620	-1.147	-2.754	0.010
47	A	52	VAL	0	0.005	-0.001	2.875	-4.617	-3.006	0.488	-0.806	-1.293	-0.008
48	A	53	LYS	1	0.794	0.859	2.488	-8.929	-4.688	4.249	-2.401	-6.089	0.024
49	A	54	LYS	1	0.864	0.954	3.791	-1.920	-1.817	0.007	0.056	-0.166	0.000
50	A	55	LEU	0	-0.001	-0.012	5.170	0.850	0.850	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.025	-0.021	8.014	-0.265	-0.265	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.886	0.926	11.547	-0.631	-0.631	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.051	0.041	10.506	0.033	0.033	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.073	0.020	12.399	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.027	0.017	15.723	0.051	0.051	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.037	0.021	16.395	0.011	0.011	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.105	0.049	16.382	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.005	0.009	13.251	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.097	-0.063	12.289	0.069	0.069	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.060	0.042	11.668	-0.122	-0.122	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.827	0.917	11.326	-0.125	-0.125	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.879	0.940	8.063	-0.879	-0.879	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.000	0.000	6.982	-0.322	-0.322	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.017	0.023	7.441	-0.430	-0.430	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.772	0.862	5.018	0.082	0.082	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.771	-0.861	1.838	-18.994	-22.145	15.592	-5.107	-7.334	-0.055
67	A	72	LEU	0	0.002	0.005	3.207	-1.850	-0.830	0.080	-0.502	-0.598	-0.005
68	A	73	ARG	1	0.891	0.941	5.806	0.742	0.742	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.011	0.000	2.519	-0.848	-0.010	0.834	-0.301	-1.371	-0.001
70	A	75	LEU	0	-0.041	-0.024	1.986	-1.807	-1.299	7.626	-1.768	-6.366	-0.001
71	A	76	LYS	1	0.767	0.858	4.435	1.091	1.194	0.000	-0.026	-0.078	0.000
72	A	77	HIS	0	-0.058	-0.026	7.380	0.069	0.069	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.077	-0.028	5.442	0.114	0.114	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.942	0.964	7.621	0.550	0.550	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.089	0.050	9.674	0.089	0.089	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.829	-0.912	10.140	0.074	0.074	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.016	-0.007	11.200	-0.149	-0.149	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.035	-0.010	5.573	0.655	0.655	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.083	-0.023	2.375	-4.612	-2.369	2.843	-1.318	-3.768	0.015
80	A	85	GLY	0	0.080	0.040	5.021	-0.093	0.125	-0.001	-0.006	-0.211	0.000
81	A	86	LEU	0	-0.063	-0.038	4.709	-1.267	-1.035	-0.001	-0.011	-0.220	0.000
82	A	87	LEU	0	-0.012	-0.010	6.287	0.319	0.319	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.850	-0.922	6.992	-0.960	-0.960	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.006	0.010	6.499	-0.584	-0.584	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.023	-0.003	7.871	0.328	0.328	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.006	-0.033	9.884	0.026	0.026	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.003	0.011	12.704	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.039	-0.003	15.531	0.037	0.037	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.962	0.974	17.705	0.192	0.192	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.005	0.002	20.339	0.002	0.002	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.061	0.030	18.890	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.908	-0.963	20.240	-0.155	-0.155	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.967	-0.980	20.705	-0.131	-0.131	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.091	-0.035	12.302	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.032	-0.034	15.984	0.027	0.027	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.942	-0.965	12.123	0.149	0.149	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.025	0.009	6.919	-0.095	-0.095	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.010	0.010	6.403	0.433	0.433	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.007	0.006	2.080	-1.477	-0.936	3.261	-0.971	-2.831	0.000
100	A	105	VAL	0	0.028	0.012	2.551	-2.888	-1.277	1.157	-1.012	-1.756	-0.016
101	A	106	THR	0	0.052	0.033	2.232	-11.832	-7.484	5.785	-2.851	-7.282	-0.025
102	A	107	HIS	0	0.096	0.034	3.766	-0.122	0.346	-0.001	0.015	-0.482	0.000
103	A	108	LEU	0	-0.033	-0.015	2.892	-8.076	-4.276	0.877	-1.498	-3.179	0.005
104	A	109	MET	0	-0.030	-0.008	2.175	-5.012	-4.665	4.019	-1.312	-3.054	-0.019
105	A	110	GLY	0	0.020	0.003	3.613	0.515	1.015	0.005	-0.114	-0.391	0.000
106	A	111	ALA	0	-0.019	0.000	2.345	-1.508	-0.597	1.126	-0.647	-1.389	-0.002
107	A	112	ASP	-1	-0.809	-0.907	2.959	-0.582	0.751	3.396	-0.776	-3.953	-0.018
108	A	113	LEU	0	0.005	-0.002	3.971	-0.492	-0.416	0.036	0.085	-0.196	0.000
109	A	114	ASN	0	0.074	0.091	6.310	0.062	0.062	0.000	0.000	0.000	0.000
110	A	115	ASN	0	0.082	0.190	7.697	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.069	-0.007	9.956	0.163	0.163	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.347	-0.320	11.107	-0.068	-0.068	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.937	1.003	13.280	-0.183	-0.183	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.033	-0.017	14.253	0.026	0.026	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.051	-0.066	15.956	0.070	0.070	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.948	0.987	16.364	-0.088	-0.088	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.018	0.027	13.278	-0.047	-0.047	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.024	-0.023	17.653	0.033	0.033	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.733	-0.867	19.723	0.147	0.147	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.854	-0.903	20.872	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.060	0.037	12.860	0.054	0.054	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.026	-0.021	16.272	0.039	0.039	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.037	-0.018	17.413	0.056	0.056	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.076	0.047	14.824	0.081	0.081	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.018	-0.008	10.887	0.066	0.066	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.012	-0.031	13.972	0.162	0.162	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.018	-0.015	16.233	0.097	0.097	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.015	-0.004	12.905	0.010	0.010	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.042	-0.011	11.705	0.157	0.157	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.007	-0.013	12.598	0.124	0.124	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.844	0.926	14.741	-0.138	-0.138	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.018	0.005	10.760	-0.052	-0.052	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.054	-0.045	9.303	0.039	0.039	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.865	0.933	11.285	-0.320	-0.320	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.055	0.053	8.797	-0.084	-0.084	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.005	0.008	6.173	-0.100	-0.100	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.062	-0.052	9.045	-0.224	-0.224	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.052	-0.014	11.923	-0.101	-0.101	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.019	0.011	9.888	-0.066	-0.066	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.977	-0.992	11.730	0.119	0.119	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.061	-0.012	5.801	-0.097	-0.097	0.000	0.000	0.000	0.000
142	A	147	ILE	0	0.007	-0.007	8.684	0.114	0.114	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.024	-0.028	6.378	-1.548	-1.548	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.863	0.923	7.574	-0.741	-0.741	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.867	-0.929	8.800	2.476	2.476	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.025	0.031	9.091	0.507	0.507	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.868	0.919	10.247	-3.768	-3.768	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.054	0.027	9.624	0.476	0.476	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.033	0.001	6.415	-0.424	-0.424	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.061	-0.019	5.302	0.013	0.340	-0.001	-0.009	-0.318	0.000
151	A	156	LEU	0	0.007	0.012	6.242	0.533	0.533	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.013	0.010	3.158	-1.798	-1.027	1.139	-0.479	-1.430	0.002
153	A	158	VAL	0	-0.001	-0.014	3.923	0.216	0.219	0.017	0.264	-0.284	0.000
154	A	159	ASN	0	-0.031	-0.025	5.952	-0.403	-0.378	-0.001	-0.002	-0.022	0.000
155	A	160	GLU	-1	-0.991	-1.008	8.368	-0.699	-0.699	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.872	-0.916	11.247	-0.507	-0.507	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.120	-0.069	10.978	0.118	0.118	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.841	-0.890	11.073	-0.447	-0.447	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.033	-0.029	8.360	-0.144	-0.144	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.845	0.914	6.216	0.573	0.573	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.035	-0.013	5.889	0.499	0.499	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.012	0.005	2.451	-4.842	0.549	2.015	-1.641	-5.765	0.011
163	A	168	ASP	-1	-0.914	-0.982	1.788	4.736	2.863	14.224	-5.859	-6.493	0.026
164	A	169	PHE	0	0.018	0.012	2.556	-8.116	-6.610	2.226	0.781	-4.513	-0.008
165	A	170	GLY	0	0.047	0.005	2.655	-6.023	-3.954	0.783	-1.096	-1.755	-0.014
166	A	171	LEU	0	-0.034	-0.018	2.482	-1.617	-0.117	1.265	-0.495	-2.271	0.003
167	A	172	ALA	0	0.014	0.011	5.354	0.029	0.068	-0.001	-0.001	-0.038	0.000
168	A	173	ARG	1	0.851	0.918	7.452	-0.401	-0.401	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.013	-0.014	11.092	-0.076	-0.076	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.024	0.006	14.286	-0.067	-0.067	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.837	-0.894	18.109	0.562	0.562	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.896	-0.947	14.752	1.195	1.195	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.797	-0.830	15.870	1.190	1.190	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.067	-0.033	17.610	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.003	-0.012	21.160	-0.055	-0.055	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.010	0.015	20.268	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.091	-0.056	19.678	0.086	0.086	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.032	-0.017	21.128	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.018	-0.021	17.211	0.091	0.091	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.002	0.016	16.929	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.828	0.857	16.543	-0.902	-0.902	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.023	-0.019	15.707	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.013	-0.041	14.304	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.801	0.895	12.922	-1.370	-1.370	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.051	0.030	16.867	-0.093	-0.093	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.018	0.005	18.819	0.004	0.004	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.759	-0.862	19.459	0.561	0.561	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.035	-0.029	14.673	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.050	-0.025	18.722	0.010	0.010	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.021	0.003	20.605	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.003	-0.019	20.500	-0.038	-0.038	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.008	0.005	22.438	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.064	-0.010	17.487	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.013	0.000	21.211	0.007	0.007	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.018	-0.023	14.642	0.039	0.039	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.092	0.062	17.533	0.008	0.008	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.068	0.003	13.113	0.060	0.060	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.025	-0.012	14.333	0.105	0.105	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.037	-0.011	13.306	0.021	0.021	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.687	-0.824	10.471	1.402	1.402	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.022	-0.002	13.452	0.069	0.069	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.012	0.019	16.640	-0.070	-0.070	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.023	-0.023	13.950	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.006	0.005	14.373	0.005	0.005	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.032	0.015	16.512	-0.079	-0.079	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.061	-0.033	18.021	-0.072	-0.072	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.001	0.010	12.457	-0.059	-0.059	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.020	0.026	15.773	-0.101	-0.101	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.001	-0.005	17.936	-0.082	-0.082	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.843	-0.893	14.305	0.586	0.586	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.008	-0.003	12.691	-0.087	-0.087	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.019	0.018	16.523	-0.080	-0.080	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.067	-0.045	20.134	-0.046	-0.046	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.058	-0.026	17.581	-0.037	-0.037	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.904	0.935	18.278	-0.257	-0.257	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.055	0.040	16.650	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.009	0.012	18.758	-0.040	-0.040	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.004	-0.016	20.890	-0.049	-0.049	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.019	0.005	20.217	0.067	0.067	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.004	0.002	21.465	-0.043	-0.043	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.068	-0.058	22.517	0.045	0.045	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.819	-0.907	24.677	0.472	0.472	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.051	0.013	23.529	0.026	0.026	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.036	-0.007	24.664	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.870	-0.936	26.896	0.396	0.396	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.003	0.000	21.939	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.017	0.012	25.388	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.965	0.980	26.824	-0.341	-0.341	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.043	-0.023	24.893	-0.035	-0.035	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.036	0.025	22.694	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.005	-0.012	27.148	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.890	0.963	30.258	-0.322	-0.322	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.015	0.017	26.576	-0.022	-0.022	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.010	-0.016	26.501	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.013	0.020	29.959	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.022	-0.017	31.203	0.017	0.017	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.000	-0.007	29.707	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.053	0.041	32.013	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.014	-0.014	33.981	0.005	0.005	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.933	-0.975	32.870	0.200	0.200	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.007	-0.008	27.112	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.041	0.007	30.629	0.006	0.006	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.907	0.955	32.843	-0.163	-0.163	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.835	0.939	28.280	-0.265	-0.265	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.015	0.019	27.976	0.010	0.010	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.047	0.022	28.012	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.038	0.025	27.305	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.911	-0.975	29.399	0.206	0.206	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.001	0.006	29.264	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.041	0.023	27.319	0.005	0.005	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.884	0.933	29.252	-0.223	-0.223	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.029	-0.014	32.464	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.013	0.013	29.430	0.003	0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.003	-0.001	28.981	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.013	-0.015	32.673	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.089	-0.028	34.514	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.036	-0.008	31.182	0.001	0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.008	-0.013	35.796	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.007	0.001	36.579	0.011	0.011	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.012	0.004	34.579	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.016	0.001	35.891	0.003	0.003	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.825	0.883	31.029	-0.239	-0.239	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.030	-0.003	32.290	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.014	0.002	33.224	0.016	0.016	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.077	0.020	26.778	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.017	0.019	30.072	0.000	0.000	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.049	-0.029	32.275	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.038	-0.009	27.154	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.026	-0.014	23.627	0.001	0.001	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.021	0.003	27.660	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.040	-0.018	28.453	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.016	0.004	25.854	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.025	0.000	26.223	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.025	-0.002	27.993	0.020	0.020	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.005	0.005	28.062	0.015	0.015	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.058	0.033	23.959	0.022	0.022	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.022	-0.017	25.514	0.033	0.033	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.825	-0.888	27.839	0.224	0.224	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.019	0.011	22.003	0.015	0.015	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.017	-0.012	21.619	0.035	0.035	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.829	-0.894	25.194	0.274	0.274	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.837	0.911	25.300	-0.219	-0.219	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.003	0.018	20.525	0.032	0.032	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.065	-0.024	21.642	0.045	0.045	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.014	0.019	23.940	-0.030	-0.030	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.021	-0.006	24.036	0.035	0.035	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.847	-0.932	24.674	0.304	0.304	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.049	0.016	20.769	-0.015	-0.015	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.871	-0.933	22.342	0.280	0.280	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.805	0.901	24.824	-0.236	-0.236	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.685	0.833	19.003	-0.546	-0.546	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.007	0.019	20.999	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.066	0.010	18.766	0.052	0.052	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.066	0.021	15.039	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.013	-0.001	17.162	-0.027	-0.027	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.006	-0.004	19.463	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.011	-0.012	19.540	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.018	-0.004	17.182	-0.015	-0.015	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.037	0.034	21.281	-0.032	-0.032	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.109	-0.050	24.307	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.029	-0.003	26.219	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.102	-0.080	21.024	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.009	-0.001	19.904	0.007	0.007	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.009	0.008	24.362	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.040	-0.026	24.946	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.071	-0.059	20.113	-0.017	-0.017	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.097	-0.060	22.689	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.822	-0.907	23.139	-0.015	-0.015	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.088	-0.034	22.922	0.013	0.013	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.971	-0.977	23.280	0.021	0.021	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.887	-0.943	20.022	-0.038	-0.038	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.786	-0.870	18.083	0.233	0.233	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.004	0.016	15.536	0.024	0.024	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.026	-0.027	15.021	0.074	0.074	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.029	-0.023	11.757	-0.042	-0.042	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.873	-0.922	13.815	-0.143	-0.143	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.050	-0.038	14.332	0.007	0.007	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.018	0.013	7.194	-0.077	-0.077	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.872	-0.905	13.171	-0.157	-0.157	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.052	0.006	10.032	-0.107	-0.107	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.029	-0.035	12.407	0.025	0.025	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.026	-0.015	8.361	0.034	0.034	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.701	-0.835	9.224	-0.120	-0.120	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.067	-0.019	13.420	0.049	0.049	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.923	0.971	16.228	0.176	0.176	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.895	-0.942	16.985	0.083	0.083	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.034	-0.017	17.037	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.002	-0.007	19.393	0.029	0.029	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.040	-0.030	18.180	-0.028	-0.028	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.870	-0.941	18.213	-0.097	-0.097	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.862	-0.918	19.552	-0.106	-0.106	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.022	-0.020	13.607	-0.069	-0.069	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.918	0.979	14.537	0.013	0.013	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.056	0.017	16.079	-0.060	-0.060	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.014	0.006	14.564	-0.038	-0.038	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.040	-0.043	10.522	-0.105	-0.105	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.020	-0.002	12.883	-0.103	-0.103	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.867	-0.930	15.507	-0.399	-0.399	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.922	-0.954	10.972	-0.720	-0.720	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.025	-0.003	10.417	-0.099	-0.099	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.042	-0.017	12.607	-0.015	-0.015	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.034	-0.016	15.245	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.035	-0.007	10.328	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.017	-0.005	13.738	0.046	0.046	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.090	-0.044	12.722	-0.033	-0.033	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.926	-0.950	11.187	-0.768	-0.768	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:1M8)