FMO DATABASE

FMODB ID: XR78P

Calculation Name: 4KIN-A-Xray12

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: 2017-08-22

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	-5776995.385982
FMO2-HF: Nuclear repulsion	5636079.070553
FMO2-HF: Total energy	-140916.315429
FMO2-MP2: Total energy	-141325.485544

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.
-111.491	-73.119	81.080	-34.106	-85.347	0.068

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.
-111.491	-73.119	81.08	-34.106	-85.347	-0.068

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 : -0.070 / q_NPA : -0.034

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	15.572	0.471	0.471	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.082	0.062	18.568	0.019	0.019	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.025	0.023	12.963	-0.054	-0.054	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.047	-0.027	14.218	0.072	0.072	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.928	0.968	15.943	0.002	0.002	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.043	0.013	14.653	-0.067	-0.067	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.877	-0.928	16.223	0.326	0.326	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.014	0.002	11.665	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.006	-0.021	10.020	0.209	0.209	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.871	0.946	14.024	-0.246	-0.246	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.006	-0.007	13.388	-0.052	-0.052	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.019	0.007	15.682	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.013	0.009	6.639	-0.123	-0.123	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.899	-0.975	12.715	-0.164	-0.164	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.007	0.006	9.716	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.010	-0.001	11.261	0.061	0.061	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.889	-0.973	13.747	-0.374	-0.374	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.829	0.923	11.912	1.218	1.218	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.056	-0.044	9.279	-0.101	-0.101	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.013	0.006	12.284	0.178	0.178	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.035	-0.031	13.139	-0.119	-0.119	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.035	0.029	9.310	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.032	-0.017	8.339	0.005	0.005	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.016	-0.023	7.119	0.108	0.108	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.002	0.002	1.861	-0.674	-1.631	5.263	-1.278	-3.029	0.010
26	A	31	GLY	0	0.016	0.025	3.043	-1.773	-0.548	0.154	-0.653	-0.726	-0.007
27	A	32	SER	0	-0.048	-0.036	5.812	0.078	0.078	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.088	0.039	3.900	0.919	1.652	0.004	-0.121	-0.615	0.000
29	A	34	ALA	0	0.003	0.015	4.341	-4.629	-4.231	0.000	-0.041	-0.356	0.000
30	A	35	TYR	0	-0.003	-0.016	5.677	-0.960	-0.960	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.049	0.022	7.653	-1.139	-1.139	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.044	0.004	7.145	1.520	1.520	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.056	0.020	2.853	-4.885	-1.862	1.796	-1.216	-3.603	0.014
34	A	39	CYS	0	-0.048	-0.001	5.413	-1.024	-1.024	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.029	0.029	5.245	-0.301	-0.301	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.011	-0.011	6.287	0.086	0.086	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.000	-0.003	9.910	-0.281	-0.281	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.731	-0.845	10.195	-1.205	-1.205	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.030	-0.042	12.141	0.048	0.048	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.906	0.967	14.630	0.829	0.829	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.012	-0.021	12.183	0.043	0.043	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.004	0.018	14.981	0.035	0.035	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.007	0.017	10.339	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.936	0.972	8.130	0.940	0.940	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.002	-0.011	5.827	-0.431	-0.431	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.013	0.012	2.831	-0.669	1.571	1.552	-1.103	-2.689	0.010
47	A	52	VAL	0	0.003	-0.001	2.896	-4.428	-2.857	0.470	-0.774	-1.267	-0.008
48	A	53	LYS	1	0.803	0.875	2.495	-8.815	-4.559	4.123	-2.389	-5.990	0.024
49	A	54	LYS	1	0.868	0.959	3.797	-2.069	-1.965	0.007	0.055	-0.165	0.000
50	A	55	LEU	0	-0.003	-0.010	5.181	0.853	0.853	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.026	-0.022	8.021	-0.267	-0.267	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.891	0.929	11.552	-0.673	-0.673	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.044	0.039	10.521	0.027	0.027	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.072	0.019	12.413	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.026	0.016	15.739	0.048	0.048	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.039	0.022	16.203	0.014	0.014	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.102	0.048	16.380	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.014	0.015	13.279	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.108	-0.068	12.226	0.062	0.062	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.058	0.037	11.632	-0.120	-0.120	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.846	0.933	11.324	-0.126	-0.126	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.882	0.941	8.070	-0.864	-0.864	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.003	0.001	6.974	-0.327	-0.327	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.017	0.023	7.426	-0.421	-0.421	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.772	0.866	5.013	0.089	0.089	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.770	-0.864	1.789	-20.372	-24.373	17.070	-5.652	-7.417	-0.060
67	A	72	LEU	0	0.002	0.006	3.186	-1.844	-0.787	0.083	-0.523	-0.617	-0.005
68	A	73	ARG	1	0.892	0.943	5.793	0.747	0.747	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.027	-0.003	2.506	-0.878	-0.041	0.844	-0.300	-1.380	-0.001
70	A	75	LEU	0	-0.039	-0.023	2.029	-2.036	-1.167	6.998	-1.645	-6.223	0.000
71	A	76	LYS	1	0.775	0.869	4.431	1.034	1.135	0.000	-0.025	-0.076	0.000
72	A	77	HIS	0	-0.061	-0.029	7.393	0.062	0.062	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.050	-0.014	5.434	0.116	0.116	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.933	0.961	7.600	0.566	0.566	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.085	0.044	9.641	0.079	0.079	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.832	-0.913	10.121	0.018	0.018	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.020	-0.010	11.246	-0.153	-0.153	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.030	-0.008	5.572	0.639	0.639	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.081	-0.021	2.389	-4.562	-2.267	2.749	-1.307	-3.738	0.015
80	A	85	GLY	0	0.082	0.038	5.013	-0.073	0.146	-0.001	-0.006	-0.212	0.000
81	A	86	LEU	0	-0.068	-0.038	4.733	-1.277	-1.048	-0.001	-0.011	-0.218	0.000
82	A	87	LEU	0	-0.012	-0.008	6.295	0.300	0.300	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.846	-0.919	6.999	-0.892	-0.892	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.002	0.007	6.516	-0.546	-0.546	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.029	-0.003	7.880	0.307	0.307	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.013	-0.031	9.903	0.034	0.034	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.002	0.009	12.724	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.038	-0.001	15.534	0.032	0.032	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.963	0.972	17.724	0.166	0.166	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.005	0.003	20.358	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.060	0.029	18.937	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.909	-0.965	20.256	-0.135	-0.135	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.966	-0.979	20.740	-0.106	-0.106	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.086	-0.033	12.324	0.004	0.004	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.039	-0.037	15.999	0.024	0.024	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.942	-0.964	12.126	0.209	0.209	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.028	0.008	6.943	-0.099	-0.099	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.009	0.009	6.396	0.439	0.439	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.006	0.006	2.115	-1.579	-0.875	2.943	-0.895	-2.752	0.000
100	A	105	VAL	0	0.026	0.009	2.557	-2.714	-1.119	1.141	-1.002	-1.735	-0.015
101	A	106	THR	0	0.055	0.035	2.208	-12.315	-7.980	5.904	-2.937	-7.302	-0.027
102	A	107	HIS	0	0.094	0.033	3.763	-0.030	0.437	-0.001	0.015	-0.481	0.000
103	A	108	LEU	0	-0.033	-0.016	2.888	-8.191	-4.409	0.869	-1.486	-3.164	0.004
104	A	109	MET	0	-0.031	-0.007	2.159	-5.183	-4.878	4.079	-1.346	-3.039	-0.020
105	A	110	GLY	0	0.024	0.002	3.621	0.548	1.043	0.004	-0.116	-0.384	0.000
106	A	111	ALA	0	-0.023	0.000	2.348	-1.575	-0.646	1.066	-0.627	-1.368	-0.002
107	A	112	ASP	-1	-0.835	-0.929	2.958	-0.792	0.583	3.365	-0.811	-3.930	-0.018
108	A	113	LEU	0	0.014	0.002	3.991	-0.568	-0.491	0.038	0.083	-0.199	0.000
109	A	114	ASN	0	-0.009	0.013	6.462	0.324	0.324	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.040	-0.053	8.264	-0.145	-0.145	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.003	-0.009	10.953	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.046	-0.009	8.933	0.014	0.014	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.864	0.947	12.215	-0.103	-0.103	0.000	0.000	0.000	0.000
114	A	119	CYS	0	0.023	0.011	14.483	0.004	0.004	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.070	-0.063	15.987	0.079	0.079	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.973	1.007	16.387	-0.076	-0.076	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.026	0.030	13.301	-0.044	-0.044	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.023	-0.020	17.673	0.036	0.036	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.739	-0.873	19.742	0.128	0.128	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.855	-0.905	20.872	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.045	0.034	12.962	0.034	0.034	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.029	-0.027	16.272	0.034	0.034	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.034	-0.016	17.413	0.055	0.055	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.074	0.044	14.822	0.079	0.079	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.014	-0.007	10.899	0.055	0.055	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.009	-0.028	13.972	0.158	0.158	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.014	-0.010	16.233	0.096	0.096	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.009	-0.004	12.958	0.007	0.007	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.038	-0.010	11.716	0.149	0.149	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.008	-0.013	12.583	0.120	0.120	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.850	0.930	14.722	-0.100	-0.100	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.019	0.005	10.717	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.056	-0.045	9.307	0.034	0.034	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.872	0.939	11.269	-0.293	-0.293	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.045	0.050	8.786	-0.072	-0.072	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.007	0.009	6.131	-0.093	-0.093	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.064	-0.052	9.022	-0.212	-0.212	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.048	-0.016	11.911	-0.094	-0.094	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.016	0.011	9.885	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.974	-0.991	11.715	0.105	0.105	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.060	-0.009	5.804	-0.089	-0.089	0.000	0.000	0.000	0.000
142	A	147	ILE	0	0.010	-0.007	8.618	0.117	0.117	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.033	-0.028	6.318	-1.545	-1.545	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.863	0.930	7.593	-0.716	-0.716	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.899	-0.950	8.823	2.465	2.465	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.027	0.034	9.078	0.506	0.506	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.880	0.928	10.263	-3.789	-3.789	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.048	0.025	9.624	0.487	0.487	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.028	0.008	6.415	-0.384	-0.384	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.056	-0.020	5.302	0.020	0.346	-0.001	-0.008	-0.317	0.000
151	A	156	LEU	0	-0.008	0.008	6.193	0.498	0.498	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.018	0.013	3.141	-1.775	-1.014	1.156	-0.485	-1.432	0.002
153	A	158	VAL	0	0.002	-0.015	3.923	0.192	0.190	0.017	0.266	-0.280	0.000
154	A	159	ASN	0	-0.031	-0.023	5.952	-0.415	-0.391	-0.001	-0.002	-0.021	0.000
155	A	160	GLU	-1	-0.989	-1.006	8.368	-0.748	-0.748	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.874	-0.916	11.248	-0.541	-0.541	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.126	-0.072	10.997	0.127	0.127	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.846	-0.893	11.129	-0.489	-0.489	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.030	-0.032	8.358	-0.160	-0.160	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.851	0.918	6.258	0.657	0.657	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.035	-0.014	5.890	0.512	0.512	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.012	0.008	2.477	-4.994	0.449	1.941	-1.651	-5.733	0.011
163	A	168	ASP	-1	-0.907	-0.978	1.817	5.354	3.964	13.170	-5.369	-6.410	0.023
164	A	169	PHE	0	0.019	0.014	2.548	-7.865	-6.396	2.278	0.766	-4.513	-0.008
165	A	170	GLY	0	0.062	0.011	2.686	-5.540	-3.568	0.717	-1.019	-1.669	-0.013
166	A	171	LEU	0	-0.037	-0.011	2.441	-1.598	-0.127	1.285	-0.492	-2.264	0.003
167	A	172	ALA	0	0.012	0.008	5.384	0.021	0.056	-0.001	-0.001	-0.033	0.000
168	A	173	ARG	1	0.776	0.846	7.139	-0.351	-0.351	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.047	0.044	11.667	0.056	0.056	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.051	-0.044	14.729	-0.046	-0.046	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.901	-0.937	17.514	0.529	0.529	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.818	-0.892	17.740	0.632	0.632	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.764	-0.882	17.784	0.877	0.877	0.000	0.000	0.000	0.000
174	A	179	MET	0	0.022	0.004	19.873	0.014	0.014	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.072	-0.052	23.644	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.007	0.016	21.753	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.073	-0.058	21.280	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.047	-0.010	21.383	0.035	0.035	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.002	-0.008	17.217	0.095	0.095	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.008	0.010	16.952	-0.026	-0.026	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.786	0.869	16.943	-0.803	-0.803	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.027	-0.020	15.731	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.002	-0.028	14.326	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.849	0.939	12.960	-1.375	-1.375	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.054	0.033	16.892	-0.090	-0.090	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.013	0.000	18.843	0.006	0.006	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.756	-0.866	19.478	0.556	0.556	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.020	-0.016	14.701	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.080	-0.044	18.764	0.017	0.017	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.024	-0.001	20.637	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.014	-0.024	20.793	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.020	-0.001	22.478	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.073	-0.002	17.535	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.011	-0.002	21.232	0.005	0.005	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.020	-0.023	14.250	0.022	0.022	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.090	0.062	17.551	0.006	0.006	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.068	0.003	13.248	0.064	0.064	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.029	-0.015	14.339	0.102	0.102	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.029	-0.009	13.342	0.022	0.022	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.691	-0.830	10.479	1.379	1.379	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.024	-0.004	13.463	0.068	0.068	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.012	0.019	16.645	-0.073	-0.073	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.026	-0.025	13.987	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.008	0.006	14.369	0.003	0.003	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.038	0.015	16.517	-0.079	-0.079	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.068	-0.035	18.013	-0.071	-0.071	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.001	0.010	12.490	-0.059	-0.059	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.024	0.031	15.773	-0.100	-0.100	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.004	-0.005	17.936	-0.081	-0.081	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.801	-0.864	14.329	0.563	0.563	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.000	0.003	12.729	-0.087	-0.087	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.014	0.015	16.546	-0.079	-0.079	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.078	-0.052	20.232	-0.044	-0.044	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.027	-0.007	17.599	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.882	0.932	18.302	-0.243	-0.243	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.049	0.034	16.679	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.006	0.012	18.782	-0.038	-0.038	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.002	-0.013	20.943	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.020	0.004	20.250	0.069	0.069	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.002	0.004	21.487	-0.042	-0.042	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.072	-0.058	22.536	0.045	0.045	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.815	-0.907	24.695	0.474	0.474	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.048	0.008	23.549	0.028	0.028	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.032	-0.005	24.678	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.864	-0.933	26.917	0.392	0.392	0.000	0.000	0.000	0.000
226	A	231	GLN	0	-0.003	-0.005	21.970	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.019	0.013	25.406	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.967	0.982	26.851	-0.339	-0.339	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.045	-0.024	24.944	-0.035	-0.035	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.035	0.024	22.749	-0.020	-0.020	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.006	-0.012	27.173	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.892	0.965	30.282	-0.317	-0.317	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.013	0.016	26.593	-0.022	-0.022	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.004	-0.015	26.529	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.016	0.021	29.977	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.024	-0.017	31.224	0.017	0.017	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.001	-0.007	29.741	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.054	0.040	32.034	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.013	-0.014	34.000	0.006	0.006	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.936	-0.978	32.899	0.194	0.194	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.010	-0.009	27.146	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.037	0.006	30.648	0.006	0.006	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.906	0.953	32.865	-0.159	-0.159	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.843	0.944	28.328	-0.259	-0.259	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.014	0.019	28.008	0.010	0.010	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.041	0.019	28.043	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.047	0.028	27.340	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.913	-0.976	29.424	0.205	0.205	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.000	0.006	29.264	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.044	0.025	27.353	0.004	0.004	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.887	0.935	29.291	-0.221	-0.221	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.032	-0.016	32.507	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.006	0.010	29.456	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.001	0.000	29.012	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.012	-0.014	32.711	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.091	-0.028	34.513	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.036	-0.007	31.232	0.001	0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.006	-0.013	35.827	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.011	0.000	36.613	0.011	0.011	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.011	0.003	34.605	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.016	0.000	35.912	0.003	0.003	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.843	0.902	31.052	-0.231	-0.231	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.041	-0.007	32.306	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.011	0.001	33.224	0.015	0.015	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.073	0.018	26.799	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.017	0.020	30.094	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.051	-0.030	32.298	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.038	-0.010	27.187	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.024	-0.013	23.654	0.000	0.000	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.021	0.003	27.684	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.038	-0.018	28.476	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.015	0.007	25.882	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.030	0.003	26.233	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.023	-0.005	27.993	0.020	0.020	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.004	0.005	28.072	0.015	0.015	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.056	0.033	23.975	0.021	0.021	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.022	-0.019	25.514	0.033	0.033	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.828	-0.893	27.839	0.213	0.213	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.025	0.012	22.006	0.015	0.015	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.016	-0.012	21.636	0.035	0.035	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.840	-0.906	25.194	0.265	0.265	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.844	0.918	25.313	-0.206	-0.206	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.010	0.015	20.525	0.032	0.032	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.063	-0.024	21.666	0.045	0.045	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.017	0.020	23.951	-0.029	-0.029	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.019	-0.008	24.050	0.035	0.035	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.848	-0.934	24.692	0.297	0.297	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.045	0.014	20.794	-0.015	-0.015	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.868	-0.930	22.350	0.272	0.272	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.812	0.904	24.832	-0.229	-0.229	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.689	0.841	19.087	-0.534	-0.534	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.003	0.017	20.993	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.058	0.007	18.746	0.048	0.048	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.067	0.021	15.044	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.019	0.002	17.150	-0.026	-0.026	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.009	-0.007	19.445	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.009	-0.011	19.545	-0.024	-0.024	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.019	-0.004	17.167	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.038	0.036	21.262	-0.031	-0.031	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.108	-0.053	24.297	-0.023	-0.023	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.027	-0.004	26.205	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.100	-0.075	21.029	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.008	-0.002	19.906	0.005	0.005	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.008	0.009	24.362	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.041	-0.027	24.960	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.069	-0.056	20.115	-0.018	-0.018	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.100	-0.066	22.679	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.818	-0.908	23.131	-0.032	-0.032	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.096	-0.038	22.890	0.012	0.012	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.971	-0.975	23.248	0.006	0.006	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.887	-0.942	19.995	-0.065	-0.065	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.786	-0.867	18.051	0.205	0.205	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.006	0.012	15.510	0.024	0.024	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.022	-0.026	14.992	0.071	0.071	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.032	-0.022	11.725	-0.041	-0.041	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.876	-0.924	13.781	-0.157	-0.157	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.048	-0.038	14.303	0.004	0.004	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.019	0.008	7.721	-0.069	-0.069	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.872	-0.908	13.142	-0.160	-0.160	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.049	0.006	10.029	-0.104	-0.104	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.021	-0.031	12.383	0.027	0.027	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.031	-0.018	8.343	0.037	0.037	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.652	-0.807	9.217	-0.128	-0.128	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.061	-0.019	13.408	0.049	0.049	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.922	0.970	16.222	0.173	0.173	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.897	-0.945	16.974	0.087	0.087	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.035	-0.018	16.988	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.004	-0.005	19.381	0.029	0.029	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.036	-0.029	18.165	-0.027	-0.027	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.874	-0.945	18.195	-0.076	-0.076	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.862	-0.919	19.528	-0.094	-0.094	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.024	-0.019	13.566	-0.068	-0.068	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.915	0.977	14.517	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.054	0.015	16.066	-0.056	-0.056	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.009	0.009	14.545	-0.037	-0.037	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.040	-0.043	10.529	-0.104	-0.104	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.019	-0.001	12.868	-0.099	-0.099	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.869	-0.932	15.523	-0.377	-0.377	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.925	-0.961	10.970	-0.698	-0.698	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.025	-0.005	10.443	-0.095	-0.095	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.040	-0.018	12.624	-0.016	-0.016	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.040	-0.019	15.204	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.036	-0.006	10.338	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.015	-0.006	13.753	0.046	0.046	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.091	-0.044	12.724	-0.033	-0.033	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.927	-0.951	11.196	-0.773	-0.773	0.000	0.000	0.000	0.000

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