FMO DATABASE

FMODB ID: X64ZX

Calculation Name: 4KIP-A-Xray9

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: 2017-05-17

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	-5761200.452677
FMO2-HF: Nuclear repulsion	5620269.603509
FMO2-HF: Total energy	-140930.849168
FMO2-MP2: Total energy	-141340.338592

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.
-117.295	-71.527	66.772	-31.376	-81.166	0.033

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.
-117.295	-71.527	66.772	-31.376	-81.166	-0.033

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 : -0.031 / q_NPA : -0.001

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	0.871	0.909	16.139	0.687	0.687	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.088	0.055	19.022	-0.009	-0.009	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.033	0.019	13.048	-0.042	-0.042	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.049	-0.026	14.264	0.108	0.108	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.821	0.860	15.943	0.339	0.339	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.018	0.009	14.414	0.079	0.079	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.937	-0.966	15.931	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.016	0.020	11.682	0.010	0.010	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.025	-0.023	13.416	0.155	0.155	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.976	0.992	16.720	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.025	-0.001	12.172	0.047	0.047	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.002	-0.006	15.370	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.047	0.006	6.471	-0.215	-0.215	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.824	-0.876	13.019	-0.456	-0.456	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.025	0.014	9.563	-0.136	-0.136	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.015	-0.007	11.696	0.117	0.117	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.950	-0.971	14.471	-0.468	-0.468	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.850	0.910	12.368	1.194	1.194	0.000	0.000	0.000	0.000
19	A	24	TYR	0	0.010	0.017	9.291	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.025	0.006	12.209	0.071	0.071	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.037	-0.028	12.388	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.007	0.005	9.502	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.006	0.006	8.156	0.120	0.120	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.015	0.006	7.279	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.023	0.005	2.601	-2.381	-0.496	0.816	-0.673	-2.028	0.006
26	A	31	GLY	0	0.030	0.001	5.273	-0.688	-0.580	-0.001	-0.008	-0.099	0.000
27	A	32	SER	0	-0.037	-0.016	5.457	-0.192	-0.170	-0.001	-0.016	-0.005	0.000
28	A	33	GLY	0	0.067	0.037	3.737	-0.527	0.374	0.018	-0.159	-0.760	0.000
29	A	34	ALA	0	-0.014	-0.010	4.099	-4.530	-4.221	0.002	-0.038	-0.273	0.000
30	A	35	TYR	0	-0.036	-0.023	5.409	-1.053	-1.053	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.021	-0.003	6.995	-1.088	-1.088	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.013	0.026	7.588	0.661	0.661	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.036	0.011	2.829	-4.305	-1.372	0.852	-0.874	-2.911	0.007
34	A	39	CYS	0	-0.041	-0.018	5.105	-0.391	-0.391	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.011	0.025	4.296	-0.590	-0.522	-0.001	-0.017	-0.050	0.000
36	A	41	ALA	0	-0.001	-0.009	5.795	0.050	0.050	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.012	-0.009	8.896	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.720	-0.838	10.312	-1.089	-1.089	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.014	-0.002	12.218	0.118	0.118	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.877	0.925	14.333	0.591	0.591	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.041	-0.039	12.640	0.082	0.082	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.010	0.032	15.007	0.078	0.078	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.034	0.019	10.561	0.073	0.073	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.901	0.956	5.591	0.868	0.868	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.015	0.000	6.142	0.206	0.206	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.006	-0.004	2.411	-0.830	0.787	1.651	-1.002	-2.267	0.006
47	A	52	VAL	0	-0.014	-0.016	2.875	-4.499	-2.884	0.539	-0.780	-1.374	-0.009
48	A	53	LYS	1	0.813	0.898	2.169	-6.159	-2.371	5.120	-2.396	-6.511	0.018
49	A	54	LYS	1	0.861	0.961	3.480	-0.767	-0.739	0.013	0.153	-0.193	0.000
50	A	55	LEU	0	0.023	0.006	4.862	0.881	0.881	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.013	-0.012	7.928	0.024	0.024	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.888	0.926	11.305	-0.204	-0.204	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.031	0.027	10.793	0.072	0.072	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.086	0.026	12.489	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.026	0.014	15.931	0.119	0.119	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.013	0.009	15.903	0.033	0.033	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.092	0.040	16.092	-0.071	-0.071	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.003	-0.001	12.558	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.101	-0.056	11.691	0.069	0.069	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.085	0.059	11.219	-0.223	-0.223	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.897	0.980	11.355	0.249	0.249	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.867	0.930	6.918	-0.195	-0.195	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.043	-0.012	6.738	-0.530	-0.530	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.055	0.029	7.689	-0.442	-0.442	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.812	0.908	5.340	0.662	0.662	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.782	-0.893	1.993	-22.913	-21.386	9.489	-4.395	-6.622	-0.054
67	A	72	LEU	0	-0.006	-0.004	3.332	-1.846	-1.035	0.043	-0.379	-0.475	-0.003
68	A	73	ARG	1	0.876	0.931	6.049	1.209	1.209	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.031	-0.001	2.859	-0.553	0.268	0.310	-0.197	-0.934	-0.001
70	A	75	LEU	0	-0.003	-0.014	2.386	-2.541	0.442	1.554	-0.896	-3.642	0.003
71	A	76	LYS	1	0.824	0.924	4.940	1.680	1.729	-0.001	-0.006	-0.043	0.000
72	A	77	HIS	0	-0.056	-0.022	7.740	0.131	0.131	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.092	-0.020	4.939	0.358	0.358	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.945	0.961	7.904	0.369	0.369	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.089	0.030	10.121	0.205	0.205	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.864	-0.923	10.669	0.699	0.699	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.016	0.025	11.410	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.010	-0.002	5.753	0.752	0.752	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.080	-0.016	2.544	-4.297	-1.440	1.816	-1.145	-3.527	0.013
80	A	85	GLY	0	0.063	0.034	5.070	-0.515	-0.315	-0.001	-0.007	-0.192	0.000
81	A	86	LEU	0	-0.050	-0.029	4.969	-0.953	-0.953	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.029	-0.010	6.258	0.410	0.410	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.876	-0.961	6.851	-1.229	-1.229	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.005	0.012	6.970	-0.802	-0.802	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.014	0.004	8.049	0.444	0.444	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.007	-0.030	10.264	-0.089	-0.089	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.027	-0.001	13.059	0.038	0.038	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.052	-0.003	15.900	0.084	0.084	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.920	0.949	17.977	0.387	0.387	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.019	0.008	20.875	0.001	0.001	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.076	0.040	19.531	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.940	-0.985	20.534	-0.371	-0.371	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.954	-0.964	20.371	-0.413	-0.413	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.052	-0.012	12.653	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.038	-0.043	16.085	0.020	0.020	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.882	-0.944	12.524	-0.491	-0.491	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.001	-0.001	7.646	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.000	0.000	6.599	0.248	0.248	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.017	0.009	2.262	-1.433	-0.204	1.125	-0.483	-1.870	-0.002
100	A	105	VAL	0	0.008	0.004	2.832	-3.083	-1.421	0.419	-0.789	-1.293	-0.009
101	A	106	THR	0	0.020	0.014	1.977	-9.513	-6.342	6.617	-3.143	-6.643	-0.027
102	A	107	HIS	0	0.117	0.041	3.724	0.146	0.538	-0.001	0.038	-0.429	0.000
103	A	108	LEU	0	-0.079	-0.035	2.246	-6.536	-3.843	2.943	-1.758	-3.878	-0.002
104	A	109	MET	0	0.014	0.007	2.224	-10.659	-7.922	6.383	-2.411	-6.709	0.025
105	A	110	GLY	0	0.006	0.007	3.265	-2.714	-1.211	1.224	-0.668	-2.059	-0.005
106	A	111	ALA	0	-0.042	-0.028	2.509	-4.004	-2.676	1.101	-0.848	-1.581	0.000
107	A	112	ASP	-1	-0.820	-0.900	3.055	-2.582	0.245	1.087	-0.972	-2.943	-0.015
108	A	113	LEU	0	0.041	-0.014	3.986	-0.624	-0.450	0.012	-0.014	-0.172	0.000
109	A	114	ASN	0	-0.028	-0.003	6.633	0.392	0.392	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.044	-0.031	6.117	0.318	0.318	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.071	-0.018	7.065	0.022	0.022	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.053	0.021	9.688	0.203	0.203	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.920	0.981	10.784	0.204	0.204	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.075	-0.045	12.662	0.008	0.008	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.026	-0.005	14.236	0.006	0.006	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.894	0.923	16.347	-0.240	-0.240	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.016	0.026	13.699	-0.050	-0.050	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.011	-0.012	18.040	0.019	0.019	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.799	-0.937	19.860	0.415	0.415	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.858	-0.933	21.732	0.381	0.381	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.030	0.024	12.988	0.078	0.078	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.012	-0.017	16.763	0.092	0.092	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.024	-0.006	17.600	0.096	0.096	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.079	0.050	15.160	0.079	0.079	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.019	0.000	11.302	0.134	0.134	0.000	0.000	0.000	0.000
126	A	131	ILE	0	0.003	-0.023	14.248	0.205	0.205	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.037	-0.020	16.449	0.112	0.112	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.046	0.015	13.469	0.085	0.085	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.057	-0.021	11.746	0.202	0.202	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.018	-0.012	12.858	0.097	0.097	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.850	0.915	14.917	-0.736	-0.736	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.008	-0.002	11.172	-0.078	-0.078	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.060	-0.045	9.673	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.889	0.957	11.514	-0.640	-0.640	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.063	0.048	8.950	-0.127	-0.127	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.005	-0.002	6.602	-0.147	-0.147	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.065	-0.042	9.470	-0.286	-0.286	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.045	-0.003	12.416	-0.117	-0.117	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.031	0.027	10.463	-0.074	-0.074	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.944	-0.972	12.330	0.001	0.001	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.079	-0.031	6.104	-0.137	-0.137	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.008	-0.013	8.995	0.181	0.181	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.028	-0.017	6.300	-1.715	-1.715	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.828	0.892	7.637	-0.748	-0.748	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.881	-0.933	8.752	2.523	2.523	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.030	0.036	9.343	0.626	0.626	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.835	0.888	9.927	-3.962	-3.962	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.025	0.012	9.250	0.663	0.663	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.008	0.001	6.473	0.176	0.176	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.015	-0.017	4.975	-0.010	0.356	0.000	-0.014	-0.352	0.000
151	A	156	LEU	0	-0.008	0.016	6.130	0.784	0.784	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.015	-0.003	3.250	-1.424	-0.838	0.444	-0.183	-0.847	0.001
153	A	158	VAL	0	0.024	0.003	4.564	-0.562	-0.360	0.002	0.006	-0.210	0.000
154	A	159	ASN	0	0.016	0.001	6.200	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.990	-0.993	8.805	-0.268	-0.268	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.858	-0.925	11.582	0.193	0.193	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.105	-0.060	11.338	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.891	-0.931	12.019	0.719	0.719	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.088	-0.047	8.871	0.297	0.297	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.843	0.896	6.463	-1.668	-1.668	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.020	0.007	5.855	0.747	0.747	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.009	-0.007	2.227	-4.009	0.216	3.371	-1.638	-5.958	0.008
163	A	168	ASP	-1	-0.891	-0.977	1.803	2.814	-0.771	14.825	-5.652	-5.588	0.032
164	A	169	PHE	0	0.004	0.003	2.498	-8.266	-7.537	2.409	1.470	-4.609	-0.011
165	A	170	GLY	0	0.057	0.019	2.578	-6.313	-4.638	1.074	-0.998	-1.752	-0.016
166	A	171	LEU	0	-0.014	-0.012	2.522	-1.636	-0.328	1.520	-0.483	-2.345	0.002
167	A	172	ALA	0	-0.019	0.000	5.260	0.186	0.210	-0.001	-0.001	-0.022	0.000
168	A	173	ARG	1	0.899	0.927	8.292	0.148	0.148	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.023	0.005	10.801	-0.111	-0.111	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.039	-0.036	12.656	-0.052	-0.052	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.777	-0.833	12.002	1.279	1.279	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.780	-0.855	14.169	0.411	0.411	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.922	-0.947	16.530	0.304	0.304	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.031	-0.009	16.095	0.001	0.001	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.038	0.002	16.655	0.122	0.122	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.022	0.019	17.807	0.102	0.102	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.034	-0.016	17.918	-0.080	-0.080	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.046	0.043	18.452	0.135	0.135	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.031	-0.014	16.882	0.050	0.050	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.043	-0.017	14.151	0.195	0.195	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.731	0.831	12.511	-1.160	-1.160	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.024	-0.016	16.158	-0.070	-0.070	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.022	-0.034	14.190	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.800	0.874	12.326	-1.181	-1.181	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.045	0.020	17.087	-0.087	-0.087	0.000	0.000	0.000	0.000
186	A	191	PRO	0	-0.008	0.006	18.957	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.715	-0.858	19.736	0.582	0.582	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.055	-0.018	15.265	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.007	-0.009	18.496	0.061	0.061	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.069	-0.037	21.073	-0.039	-0.039	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.072	-0.032	22.977	-0.055	-0.055	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.010	0.008	23.855	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.007	-0.003	24.587	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.007	-0.018	20.936	0.038	0.038	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.020	0.020	16.263	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.053	0.044	17.864	0.002	0.002	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.058	0.003	13.717	0.071	0.071	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.043	-0.017	14.541	0.121	0.121	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.026	-0.011	13.651	0.021	0.021	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.705	-0.864	10.642	1.592	1.592	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.020	0.002	13.779	0.112	0.112	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.008	0.015	16.957	-0.059	-0.059	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.006	0.007	14.042	-0.038	-0.038	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.017	0.009	14.439	0.022	0.022	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.048	0.024	16.698	-0.072	-0.072	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.103	-0.065	17.856	-0.090	-0.090	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.009	0.010	12.578	-0.069	-0.069	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.017	0.024	15.737	-0.093	-0.093	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.008	0.000	18.110	-0.092	-0.092	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.819	-0.878	13.633	0.847	0.847	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.003	0.009	13.218	-0.092	-0.092	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.000	0.012	16.642	-0.091	-0.091	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.083	-0.064	20.393	-0.065	-0.065	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.009	0.032	17.361	-0.064	-0.064	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.919	0.965	17.468	-0.415	-0.415	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.035	0.014	16.382	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.035	-0.006	18.734	-0.063	-0.063	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.009	-0.006	21.146	-0.063	-0.063	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.018	0.011	19.823	0.065	0.065	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.004	0.010	21.292	-0.054	-0.054	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.047	0.008	22.285	0.046	0.046	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.824	-0.931	24.458	0.463	0.463	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.032	-0.007	23.374	0.050	0.050	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.002	0.002	24.856	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.816	-0.865	27.172	0.390	0.390	0.000	0.000	0.000	0.000
226	A	231	GLN	0	-0.001	-0.007	21.491	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.047	0.023	25.435	0.005	0.005	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.797	0.850	26.976	-0.378	-0.378	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.024	-0.021	25.197	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.018	0.011	22.904	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.018	0.008	27.113	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.848	0.935	28.757	-0.374	-0.374	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.015	-0.022	26.773	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.014	0.000	28.193	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.003	0.002	30.975	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.022	-0.005	32.336	0.022	0.022	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.005	0.008	31.665	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.073	0.024	33.378	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.008	-0.017	36.413	0.000	0.000	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.910	-0.963	33.729	0.237	0.237	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.057	0.024	29.240	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.014	-0.019	32.534	0.004	0.004	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.859	0.936	34.832	-0.199	-0.199	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.906	0.973	29.213	-0.279	-0.279	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.016	0.019	29.773	0.006	0.006	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.102	0.061	27.312	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.004	0.005	28.246	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.912	-0.981	30.291	0.174	0.174	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.024	-0.009	30.637	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.049	0.020	28.688	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.867	0.921	30.787	-0.211	-0.211	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.014	0.006	33.596	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.004	0.006	30.412	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.004	-0.008	30.638	0.001	0.001	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.039	-0.023	34.024	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.006	0.013	36.251	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.058	-0.009	31.959	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.029	-0.010	36.696	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.029	0.001	37.356	0.013	0.013	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.006	0.029	35.220	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.025	0.028	36.805	0.003	0.003	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.899	0.965	31.284	-0.315	-0.315	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.019	-0.011	32.750	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.015	-0.014	33.023	0.024	0.024	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.065	0.024	26.823	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.028	0.022	29.590	0.007	0.007	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.035	-0.023	31.855	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.028	-0.003	26.709	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.049	-0.021	23.425	0.007	0.007	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.005	0.004	27.412	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.024	-0.016	28.255	0.002	0.002	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.003	0.009	25.688	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.025	0.010	26.584	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.033	0.009	28.237	0.020	0.020	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.017	0.008	28.387	0.009	0.009	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.060	0.030	24.151	0.026	0.026	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.033	-0.016	25.372	0.035	0.035	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.812	-0.888	27.954	0.358	0.358	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.005	0.010	22.262	0.009	0.009	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.048	0.005	21.550	0.033	0.033	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.918	-0.975	24.982	0.348	0.348	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.814	0.902	25.897	-0.358	-0.358	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.010	0.011	19.363	0.019	0.019	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.040	-0.015	22.066	0.015	0.015	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.027	-0.007	24.113	-0.049	-0.049	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.006	-0.018	24.286	0.031	0.031	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.824	-0.905	25.623	0.319	0.319	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.022	0.002	20.698	0.001	0.001	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.905	-0.957	22.804	0.319	0.319	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.779	0.868	25.455	-0.297	-0.297	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.703	0.850	19.213	-0.623	-0.623	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.023	0.025	21.416	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.049	0.001	19.071	0.062	0.062	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.058	0.022	15.388	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.032	0.006	17.484	0.000	0.000	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.010	-0.009	19.881	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.013	-0.013	19.873	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.045	-0.009	17.709	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.037	0.021	21.673	-0.027	-0.027	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.093	-0.033	24.720	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.039	0.004	26.577	0.008	0.008	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.075	-0.043	21.454	0.002	0.002	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.006	0.000	20.245	0.025	0.025	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	-0.073	-0.033	25.241	-0.038	-0.038	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.030	-0.026	20.927	0.009	0.009	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.077	-0.033	22.783	-0.024	-0.024	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.831	-0.922	23.466	0.236	0.236	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.078	-0.039	23.149	0.021	0.021	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.965	-0.979	23.312	0.188	0.188	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.875	-0.915	20.543	0.340	0.340	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.807	-0.894	18.439	0.605	0.605	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.011	0.001	15.736	-0.023	-0.023	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.049	-0.040	15.803	0.094	0.094	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.001	-0.015	12.317	-0.035	-0.035	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.910	-0.937	14.266	-0.074	-0.074	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.029	-0.020	14.528	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.027	0.013	7.696	-0.148	-0.148	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.867	-0.909	13.481	-0.326	-0.326	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.111	0.043	10.377	-0.166	-0.166	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.055	-0.040	13.083	0.010	0.010	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.007	-0.005	8.562	0.067	0.067	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.813	-0.920	9.211	-0.648	-0.648	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.063	-0.029	13.550	0.059	0.059	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.920	0.972	16.624	0.382	0.382	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.938	-0.963	16.745	-0.179	-0.179	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.006	0.006	17.000	0.008	0.008	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.017	0.007	18.912	0.008	0.008	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.024	-0.023	17.560	-0.052	-0.052	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.894	-0.960	18.007	-0.400	-0.400	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.866	-0.931	19.645	-0.318	-0.318	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.030	-0.024	13.501	-0.097	-0.097	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.894	0.963	14.729	0.321	0.321	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.027	0.005	16.525	-0.059	-0.059	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.004	0.015	14.891	-0.034	-0.034	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.050	-0.038	10.732	-0.144	-0.144	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.032	0.007	13.146	-0.125	-0.125	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.852	-0.928	16.009	-0.647	-0.647	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.927	-0.960	11.294	-1.071	-1.071	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.034	-0.021	10.960	-0.126	-0.126	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.039	-0.011	13.139	0.015	0.015	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.049	-0.036	15.495	0.028	0.028	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.053	-0.026	10.474	0.006	0.006	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.007	0.003	14.424	0.072	0.072	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.057	-0.025	12.899	-0.045	-0.045	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.957	-0.966	11.260	-0.546	-0.546	0.000	0.000	0.000	0.000

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