FMO DATABASE

FMODB ID: PL89P

Calculation Name: 4KIP-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 2-(2-chlorophenyl)-n-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide

ligand 3-letter code: 1R9

PDB ID: 4KIP

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	-5762112.775628
FMO2-HF: Nuclear repulsion	5621181.648989
FMO2-HF: Total energy	-140931.126639
FMO2-MP2: Total energy	-141340.215922

3D Structure

Snapshot

Ligand structure

1R9

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.
-118.514	-73.473	68.241	-31.596	-81.689	0.037

Interactive mode: IFIE and PIEDA for fragment #347(A:401:1R9)

Summations of interaction energy for fragment #347(A:401:1R9)

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.
-118.514	-73.473	68.241	-31.596	-81.689	-0.037

Interaction energy analysis for fragmet #347(A:401:1R9)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.007

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	0.870	0.909	16.167	0.657	0.657	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.093	0.056	19.025	-0.008	-0.008	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.032	0.021	13.051	-0.041	-0.041	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.047	-0.023	14.269	0.103	0.103	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.828	0.883	15.956	0.310	0.310	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.020	0.010	14.456	0.072	0.072	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.935	-0.968	15.947	0.012	0.012	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.020	0.021	11.722	0.007	0.007	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.033	-0.027	13.421	0.156	0.156	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.976	0.993	16.736	-0.055	-0.055	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.017	0.001	12.192	0.041	0.041	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.001	-0.008	15.384	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.043	0.005	6.493	-0.193	-0.193	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.831	-0.901	12.993	-0.431	-0.431	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.022	0.013	9.602	-0.127	-0.127	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.018	-0.009	11.690	0.110	0.110	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.950	-0.974	14.483	-0.452	-0.452	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.855	0.914	12.381	1.156	1.156	0.000	0.000	0.000	0.000
19	A	24	TYR	0	0.002	0.016	9.320	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.026	0.005	12.233	0.069	0.069	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.033	-0.030	12.406	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.000	0.009	9.538	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.000	0.005	8.178	0.121	0.121	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.018	0.003	7.296	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.026	0.004	2.602	-2.403	-0.483	0.793	-0.687	-2.027	0.006
26	A	31	GLY	0	0.034	0.001	5.274	-0.696	-0.588	-0.001	-0.007	-0.100	0.000
27	A	32	SER	0	-0.038	-0.014	5.506	-0.089	-0.068	-0.001	-0.015	-0.006	0.000
28	A	33	GLY	0	0.075	0.039	3.739	-0.386	0.509	0.017	-0.157	-0.755	0.000
29	A	34	ALA	0	-0.019	-0.012	4.088	-4.558	-4.242	0.002	-0.039	-0.280	0.000
30	A	35	TYR	0	-0.019	0.006	5.287	-1.034	-1.034	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.022	-0.004	6.996	-1.108	-1.108	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.012	0.027	7.576	0.651	0.651	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.035	0.010	2.845	-4.372	-1.432	0.835	-0.875	-2.901	0.007
34	A	39	CYS	0	-0.043	-0.014	5.114	-0.536	-0.536	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.005	0.022	4.308	-0.539	-0.472	-0.001	-0.016	-0.050	0.000
36	A	41	ALA	0	-0.001	-0.008	5.815	0.045	0.045	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.009	-0.006	8.911	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.725	-0.844	10.339	-1.065	-1.065	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.011	-0.002	12.235	0.110	0.110	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.877	0.926	14.360	0.578	0.578	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.043	-0.039	12.665	0.077	0.077	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.009	0.030	15.070	0.073	0.073	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.033	0.020	10.576	0.068	0.068	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.899	0.956	5.628	0.904	0.904	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.015	0.001	6.161	0.189	0.189	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.003	-0.002	2.466	-0.878	0.774	1.503	-0.959	-2.196	0.005
47	A	52	VAL	0	-0.012	-0.016	2.896	-4.393	-2.793	0.521	-0.765	-1.355	-0.008
48	A	53	LYS	1	0.832	0.923	2.197	-6.463	-2.531	5.176	-2.515	-6.592	0.022
49	A	54	LYS	1	0.868	0.966	3.489	-0.840	-0.808	0.013	0.148	-0.193	0.000
50	A	55	LEU	0	-0.007	-0.004	5.073	0.867	0.867	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.010	-0.011	7.936	0.024	0.024	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.882	0.930	11.310	-0.222	-0.222	0.000	0.000	0.000	0.000
53	A	58	PRO	0	-0.004	0.017	10.812	0.060	0.060	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.097	0.026	12.501	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.028	0.016	15.945	0.113	0.113	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.017	0.011	15.794	0.040	0.040	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.090	0.039	16.057	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.016	0.002	12.558	-0.073	-0.073	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.076	-0.063	11.658	0.061	0.061	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.072	0.052	11.180	-0.219	-0.219	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.916	0.989	11.342	0.221	0.221	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.894	0.954	6.908	-0.187	-0.187	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.005	-0.020	6.699	-0.537	-0.537	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.031	0.027	7.649	-0.427	-0.427	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.846	0.922	5.323	0.646	0.646	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.782	-0.899	1.927	-24.328	-23.400	10.649	-4.807	-6.770	-0.059
67	A	72	LEU	0	-0.010	-0.005	3.322	-1.714	-0.875	0.043	-0.397	-0.485	-0.004
68	A	73	ARG	1	0.876	0.932	6.036	1.155	1.155	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.030	0.000	2.871	-0.579	0.241	0.296	-0.194	-0.923	-0.001
70	A	75	LEU	0	0.003	-0.016	2.423	-2.565	0.436	1.408	-0.857	-3.552	0.003
71	A	76	LYS	1	0.827	0.928	4.978	1.539	1.586	-0.001	-0.005	-0.041	0.000
72	A	77	HIS	0	-0.056	-0.021	7.794	0.113	0.113	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.092	-0.021	4.924	0.322	0.322	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.946	0.963	7.884	0.352	0.352	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.090	0.030	10.111	0.193	0.193	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.866	-0.925	10.656	0.653	0.653	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.014	0.021	11.419	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.004	0.000	5.747	0.737	0.737	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.080	-0.016	2.556	-4.258	-1.381	1.772	-1.139	-3.511	0.013
80	A	85	GLY	0	0.066	0.033	5.066	-0.435	-0.235	-0.001	-0.006	-0.192	0.000
81	A	86	LEU	0	-0.062	-0.027	5.002	-0.992	-0.992	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.029	-0.011	6.265	0.392	0.392	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.876	-0.962	6.868	-1.167	-1.167	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.009	0.012	6.986	-0.763	-0.763	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.015	0.005	8.052	0.424	0.424	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.010	-0.028	10.285	-0.084	-0.084	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.027	-0.001	13.080	0.034	0.034	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.053	-0.002	15.901	0.080	0.080	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.919	0.947	17.998	0.365	0.365	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.016	0.007	20.897	0.001	0.001	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.072	0.038	19.570	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.939	-0.986	20.553	-0.349	-0.349	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.947	-0.961	20.387	-0.389	-0.389	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.048	-0.010	12.673	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.042	-0.044	16.109	0.017	0.017	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.882	-0.944	12.526	-0.447	-0.447	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.003	-0.005	7.670	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.000	0.002	6.614	0.241	0.241	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.017	0.008	2.295	-1.437	-0.183	1.006	-0.445	-1.816	-0.002
100	A	105	VAL	0	0.010	0.005	2.830	-3.026	-1.369	0.421	-0.790	-1.287	-0.009
101	A	106	THR	0	0.021	0.015	1.967	-9.904	-6.790	6.701	-3.192	-6.624	-0.028
102	A	107	HIS	0	0.116	0.040	3.719	0.287	0.677	-0.001	0.039	-0.428	0.000
103	A	108	LEU	0	-0.076	-0.035	2.258	-6.753	-3.932	2.772	-1.746	-3.848	-0.002
104	A	109	MET	0	0.010	0.006	2.233	-10.590	-7.800	6.246	-2.366	-6.669	0.025
105	A	110	GLY	0	0.013	0.009	3.265	-2.695	-1.197	1.226	-0.662	-2.061	-0.005
106	A	111	ALA	0	-0.047	-0.028	2.519	-3.989	-2.661	1.047	-0.821	-1.553	0.000
107	A	112	ASP	-1	-0.817	-0.902	3.063	-2.797	0.065	1.054	-0.996	-2.921	-0.015
108	A	113	LEU	0	0.036	-0.018	4.005	-0.619	-0.446	0.011	-0.014	-0.171	0.000
109	A	114	ASN	0	-0.026	-0.001	6.633	0.417	0.417	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.047	-0.031	6.153	0.373	0.373	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.068	-0.017	7.110	0.028	0.028	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.055	0.021	9.709	0.206	0.206	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.923	0.982	10.813	0.241	0.241	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.075	-0.045	12.681	0.009	0.009	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.027	-0.005	14.256	0.006	0.006	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.910	0.956	16.368	-0.231	-0.231	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.008	0.021	13.723	-0.049	-0.049	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.010	-0.011	18.061	0.018	0.018	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.793	-0.933	19.879	0.395	0.395	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.855	-0.932	21.749	0.358	0.358	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.028	0.022	13.014	0.078	0.078	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.012	-0.017	16.763	0.088	0.088	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.020	-0.006	17.600	0.094	0.094	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.079	0.049	15.155	0.079	0.079	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.015	0.003	11.323	0.128	0.128	0.000	0.000	0.000	0.000
126	A	131	ILE	0	0.002	-0.023	14.248	0.202	0.202	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.032	-0.016	16.449	0.112	0.112	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.040	0.011	13.522	0.087	0.087	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.054	-0.021	11.757	0.196	0.196	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.020	-0.013	12.844	0.098	0.098	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.855	0.919	14.897	-0.698	-0.698	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.011	-0.001	11.132	-0.077	-0.077	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.062	-0.045	9.682	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.884	0.956	11.497	-0.621	-0.621	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.060	0.046	8.927	-0.118	-0.118	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.007	-0.003	6.578	-0.140	-0.140	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.060	-0.039	9.442	-0.280	-0.280	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.041	-0.002	12.395	-0.114	-0.114	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.030	0.028	10.463	-0.072	-0.072	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.949	-0.976	12.304	0.023	0.023	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.072	-0.027	6.101	-0.127	-0.127	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.004	-0.014	8.958	0.169	0.169	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.048	-0.025	6.255	-1.668	-1.668	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.827	0.908	7.652	-0.751	-0.751	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.888	-0.944	8.777	2.497	2.497	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.024	0.034	9.373	0.624	0.624	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.864	0.909	9.934	-3.930	-3.930	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.021	0.009	9.248	0.651	0.651	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.001	0.003	6.453	-0.049	-0.049	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.029	-0.021	4.975	-0.040	0.327	0.000	-0.014	-0.352	0.000
151	A	156	LEU	0	-0.006	0.016	6.088	0.768	0.768	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.013	-0.001	3.250	-1.413	-0.827	0.442	-0.182	-0.846	0.001
153	A	158	VAL	0	0.025	0.003	4.564	-0.556	-0.356	0.003	0.005	-0.208	0.000
154	A	159	ASN	0	0.014	0.000	6.207	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.989	-0.992	8.810	-0.314	-0.314	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.861	-0.928	11.589	0.158	0.158	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.102	-0.057	11.370	0.000	0.000	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.891	-0.932	12.010	0.663	0.663	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.086	-0.045	8.878	0.283	0.283	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.846	0.900	6.489	-1.546	-1.546	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.019	0.007	5.856	0.751	0.751	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.010	-0.005	2.253	-4.184	0.136	3.215	-1.636	-5.899	0.008
163	A	168	ASP	-1	-0.883	-0.971	1.820	2.935	-0.343	14.159	-5.346	-5.536	0.029
164	A	169	PHE	0	0.013	0.007	2.519	-8.055	-7.415	2.400	1.548	-4.588	-0.011
165	A	170	GLY	0	0.061	0.018	2.600	-5.761	-4.142	0.999	-0.944	-1.674	-0.015
166	A	171	LEU	0	-0.023	-0.002	2.295	-1.367	-0.901	3.518	-0.739	-3.244	0.003
167	A	172	ALA	0	-0.044	-0.004	5.015	0.153	0.192	-0.001	-0.003	-0.035	0.000
168	A	173	ARG	1	0.836	0.907	8.219	0.208	0.208	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.049	0.000	9.852	0.050	0.050	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.095	-0.049	12.890	-0.078	-0.078	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.753	-0.854	11.646	1.172	1.172	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.845	-0.926	13.724	0.479	0.479	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.952	-0.969	17.080	0.339	0.339	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.042	-0.002	13.930	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.034	0.006	16.954	0.071	0.071	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.043	0.019	17.884	0.117	0.117	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.018	-0.002	19.365	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.043	0.022	18.829	0.134	0.134	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.026	-0.003	14.929	0.067	0.067	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.048	-0.012	14.089	0.259	0.259	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.745	0.846	12.360	-1.204	-1.204	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.031	-0.025	16.179	-0.065	-0.065	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.024	-0.033	14.190	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.814	0.895	12.351	-1.168	-1.168	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.040	0.017	17.119	-0.088	-0.088	0.000	0.000	0.000	0.000
186	A	191	PRO	0	-0.010	0.003	18.983	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.721	-0.865	19.780	0.580	0.580	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.052	-0.016	15.257	-0.040	-0.040	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.001	-0.005	18.536	0.059	0.059	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.064	-0.034	21.110	-0.039	-0.039	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.063	-0.026	23.029	-0.054	-0.054	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.013	0.007	23.851	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.004	-0.003	24.609	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.021	-0.026	21.052	0.025	0.025	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.048	0.039	16.297	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.039	0.037	17.876	0.003	0.003	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.058	0.003	13.738	0.067	0.067	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.044	-0.019	14.545	0.121	0.121	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.019	-0.010	13.685	0.018	0.018	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.703	-0.865	10.648	1.588	1.588	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.021	0.002	13.789	0.108	0.108	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.009	0.016	16.962	-0.064	-0.064	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.008	0.008	14.085	-0.043	-0.043	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.013	0.006	14.443	0.018	0.018	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.051	0.024	16.706	-0.072	-0.072	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.104	-0.063	17.845	-0.089	-0.089	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.012	0.010	12.537	-0.072	-0.072	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.019	0.025	15.737	-0.093	-0.093	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.005	-0.001	18.110	-0.091	-0.091	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.825	-0.885	13.652	0.818	0.818	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.004	0.010	13.270	-0.094	-0.094	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.004	0.015	16.663	-0.090	-0.090	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.091	-0.076	20.413	-0.064	-0.064	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.019	0.019	17.367	-0.059	-0.059	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.909	0.965	17.489	-0.434	-0.434	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.026	0.008	16.386	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.038	-0.008	18.752	-0.063	-0.063	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.015	-0.003	21.196	-0.061	-0.061	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.023	0.013	19.846	0.065	0.065	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.008	0.014	21.307	-0.054	-0.054	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.033	0.005	22.297	0.046	0.046	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.835	-0.929	24.469	0.458	0.458	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.034	-0.001	23.379	0.048	0.048	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.015	-0.004	24.872	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.852	-0.912	27.175	0.386	0.386	0.000	0.000	0.000	0.000
226	A	231	GLN	0	-0.003	-0.009	21.557	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.050	0.025	25.446	0.005	0.005	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.832	0.903	26.996	-0.371	-0.371	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.031	-0.025	25.225	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.014	0.010	22.938	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.023	0.013	27.140	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.855	0.943	29.580	-0.352	-0.352	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.014	-0.027	26.802	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.012	-0.001	28.196	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.003	0.002	30.995	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.007	-0.019	32.359	0.022	0.022	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.010	0.010	31.687	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.075	0.025	33.398	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.006	-0.014	36.428	0.000	0.000	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.923	-0.974	33.738	0.235	0.235	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.048	0.014	29.258	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.011	-0.016	32.551	0.004	0.004	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.866	0.946	34.852	-0.199	-0.199	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.912	0.978	29.239	-0.278	-0.278	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.016	0.017	29.797	0.006	0.006	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.098	0.056	27.351	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.004	0.005	28.290	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.923	-0.985	30.322	0.175	0.175	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.013	-0.005	30.678	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.052	0.022	28.765	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.870	0.923	30.829	-0.212	-0.212	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.013	0.005	33.624	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.019	0.009	30.446	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.003	-0.008	30.697	0.000	0.000	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.041	-0.023	34.054	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.019	0.008	36.287	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.046	-0.004	32.006	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.028	-0.009	36.723	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.032	0.006	37.394	0.013	0.013	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.006	0.027	35.249	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.024	0.028	36.828	0.003	0.003	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.903	0.971	31.224	-0.309	-0.309	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.021	-0.013	32.767	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.009	-0.011	33.023	0.023	0.023	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.061	0.022	26.832	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.028	0.021	29.609	0.007	0.007	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.034	-0.022	31.875	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.028	-0.004	26.747	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.040	-0.016	23.439	0.007	0.007	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.006	0.006	27.432	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.022	-0.016	28.275	0.001	0.001	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.007	0.008	25.719	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.023	0.006	26.590	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.033	0.007	28.237	0.020	0.020	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.015	0.008	28.414	0.009	0.009	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.057	0.030	24.166	0.026	0.026	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.033	-0.017	25.372	0.035	0.035	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.828	-0.903	27.954	0.349	0.349	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.008	0.012	22.269	0.009	0.009	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.045	0.005	21.593	0.034	0.034	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.928	-0.985	24.982	0.341	0.341	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.833	0.921	25.904	-0.349	-0.349	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.010	0.010	19.390	0.018	0.018	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.038	-0.013	22.079	0.016	0.016	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.026	-0.006	24.134	-0.047	-0.047	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.006	-0.019	24.299	0.031	0.031	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.842	-0.924	25.639	0.318	0.318	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.019	0.001	20.703	0.000	0.000	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.910	-0.960	22.809	0.320	0.320	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.807	0.893	25.459	-0.293	-0.293	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.710	0.860	19.310	-0.617	-0.617	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.021	0.024	21.414	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.046	-0.001	19.049	0.061	0.061	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.059	0.023	15.393	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.031	0.006	17.470	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.012	-0.011	19.860	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.011	-0.012	19.877	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.046	-0.009	17.683	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.039	0.023	21.654	-0.027	-0.027	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.092	-0.035	24.700	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.037	0.002	26.562	0.007	0.007	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.077	-0.043	21.458	0.001	0.001	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.008	-0.001	20.248	0.023	0.023	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.001	0.002	24.808	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.084	-0.038	25.253	-0.040	-0.040	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.027	-0.024	20.929	0.006	0.006	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.094	-0.044	22.805	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.827	-0.922	23.452	0.224	0.224	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.083	-0.042	23.119	0.021	0.021	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.964	-0.978	23.276	0.181	0.181	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.877	-0.916	20.520	0.320	0.320	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.798	-0.886	18.411	0.582	0.582	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.004	0.002	15.711	-0.021	-0.021	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.044	-0.039	15.775	0.092	0.092	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.000	-0.012	12.287	-0.034	-0.034	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.909	-0.937	14.230	-0.064	-0.064	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.027	-0.019	14.496	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.029	0.014	7.720	-0.141	-0.141	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.866	-0.910	13.485	-0.298	-0.298	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.111	0.048	10.390	-0.152	-0.152	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.049	-0.036	13.080	0.010	0.010	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.008	-0.006	8.551	0.062	0.062	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.843	-0.931	9.207	-0.588	-0.588	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.068	-0.031	13.542	0.055	0.055	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.918	0.972	16.582	0.353	0.353	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.935	-0.964	16.726	-0.160	-0.160	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.003	0.005	16.943	0.006	0.006	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.019	0.009	18.882	0.007	0.007	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.020	-0.021	17.521	-0.051	-0.051	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.896	-0.962	17.962	-0.375	-0.375	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.865	-0.930	19.612	-0.295	-0.295	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.037	-0.026	13.456	-0.092	-0.092	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.893	0.961	14.693	0.299	0.299	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.027	0.004	16.493	-0.057	-0.057	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.007	0.017	14.877	-0.033	-0.033	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.049	-0.037	10.724	-0.138	-0.138	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.029	0.006	13.120	-0.121	-0.121	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.853	-0.929	15.988	-0.612	-0.612	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.923	-0.957	11.300	-1.006	-1.006	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.032	-0.022	10.979	-0.118	-0.118	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.039	-0.010	13.158	0.012	0.012	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.056	-0.042	15.500	0.028	0.028	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.054	-0.025	10.486	0.007	0.007	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.004	0.003	14.440	0.066	0.066	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.059	-0.025	12.887	-0.042	-0.042	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.958	-0.966	11.265	-0.543	-0.543	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:1R9)