FMO DATABASE

FMODB ID: P7NKX

Calculation Name: 3RIN-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyclopentane-1,3'-indol]-6'-yl)benzamide

ligand 3-letter code: I2O

PDB ID: 3RIN

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	-5763476.668092
FMO2-HF: Nuclear repulsion	5623378.609048
FMO2-HF: Total energy	-140098.059044
FMO2-MP2: Total energy	-140507.557692

3D Structure

Snapshot

Ligand structure

I2O

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.
-114.838	-101.518	119.994	-39.336	-93.974	-0.005

Interactive mode: IFIE and PIEDA for fragment #347(A:401:I2O)

Summations of interaction energy for fragment #347(A:401:I2O)

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.
-114.838	-101.518	119.994	-39.336	-93.974	0.005

Interaction energy analysis for fragmet #347(A:401:I2O)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.030

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	0.829	0.901	16.280	0.592	0.592	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.075	0.055	19.428	-0.029	-0.029	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.016	0.014	14.123	-0.013	-0.013	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.020	-0.024	14.690	0.072	0.072	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.925	0.961	16.317	0.347	0.347	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.068	0.034	14.795	0.013	0.013	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.895	-0.902	16.063	-0.362	-0.362	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.024	0.007	11.584	0.068	0.068	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.032	0.017	9.705	0.004	0.004	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.817	0.868	13.886	0.258	0.258	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.015	-0.006	12.948	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.039	0.012	15.339	0.026	0.026	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.026	-0.012	6.344	-0.103	-0.103	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.901	-0.974	13.100	-0.481	-0.481	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.031	0.019	9.852	-0.134	-0.134	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.020	-0.015	12.045	0.154	0.154	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.864	-0.945	14.234	-0.293	-0.293	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.776	0.870	12.900	0.794	0.794	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.039	-0.040	9.767	0.077	0.077	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.009	0.003	12.740	0.047	0.047	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.035	-0.029	12.683	0.017	0.017	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.001	0.006	9.314	0.125	0.125	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.006	-0.011	8.388	0.022	0.022	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.013	-0.013	7.843	0.128	0.128	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.012	0.002	2.553	-0.653	-0.057	1.108	-0.210	-1.494	0.001
26	A	31	GLY	0	0.080	0.048	4.907	-0.423	-0.423	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.049	-0.032	5.776	0.246	0.246	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.024	0.006	7.973	0.081	0.081	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.051	-0.034	6.302	0.001	0.001	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.011	-0.012	2.227	-5.619	-5.947	13.887	-3.066	-10.493	-0.019
31	A	36	GLY	0	0.010	0.020	3.867	0.003	0.465	0.003	-0.165	-0.299	-0.001
32	A	37	SER	0	-0.064	-0.040	6.342	0.071	0.071	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.024	0.010	2.646	-3.647	-0.781	1.221	-1.014	-3.073	0.011
34	A	39	CYS	0	-0.059	-0.007	4.905	-0.111	0.071	-0.001	-0.011	-0.171	0.000
35	A	40	ALA	0	0.057	0.043	4.790	-0.358	-0.227	-0.001	-0.006	-0.124	0.000
36	A	41	ALA	0	0.004	0.000	5.924	-0.351	-0.351	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.039	-0.026	9.129	0.249	0.249	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.684	-0.779	10.583	-0.747	-0.747	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.033	-0.036	12.466	0.095	0.095	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.907	0.958	15.233	0.378	0.378	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.012	-0.033	12.675	0.047	0.047	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.026	0.010	14.785	0.078	0.078	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.038	0.033	9.342	0.194	0.194	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.935	0.965	7.499	-1.610	-1.610	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.002	-0.009	5.652	0.263	0.263	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.006	0.009	2.350	-0.445	1.184	2.704	-1.087	-3.246	0.006
47	A	52	VAL	0	0.010	0.000	3.068	-3.701	-2.353	0.318	-0.502	-1.164	-0.005
48	A	53	LYS	1	0.897	0.939	2.572	-1.222	3.636	2.450	-2.077	-5.231	0.020
49	A	54	LYS	1	0.858	0.946	3.737	0.180	0.320	0.008	0.036	-0.184	0.000
50	A	55	LEU	0	-0.009	-0.006	5.799	0.460	0.460	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.008	-0.013	8.839	0.146	0.146	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.929	0.968	12.503	0.685	0.685	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.020	0.029	11.381	0.066	0.066	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.042	0.008	13.146	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.004	0.010	15.977	0.037	0.037	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.028	0.003	16.831	0.052	0.052	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.076	0.037	16.708	-0.092	-0.092	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.001	0.005	13.823	-0.072	-0.072	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.045	-0.030	12.459	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.027	0.019	12.048	-0.198	-0.198	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.856	0.937	11.395	0.644	0.644	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.917	0.966	8.399	0.903	0.903	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.026	0.017	7.149	-0.508	-0.508	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.015	0.024	7.519	-0.413	-0.413	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.790	0.837	5.122	1.230	1.230	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.814	-0.907	2.018	-23.559	-21.260	8.233	-4.228	-6.304	-0.048
67	A	72	LEU	0	-0.029	-0.003	3.333	-2.077	-1.174	0.043	-0.443	-0.503	-0.004
68	A	73	ARG	1	0.887	0.927	6.064	1.392	1.392	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.037	-0.011	2.591	-0.733	0.211	0.505	-0.262	-1.187	-0.001
70	A	75	LEU	0	0.001	-0.004	1.923	-1.618	-0.640	5.787	-1.571	-5.194	-0.006
71	A	76	LYS	1	0.778	0.859	4.498	1.950	2.045	0.000	-0.020	-0.074	0.000
72	A	77	HIS	0	-0.055	-0.026	7.438	0.185	0.185	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.068	-0.006	5.244	0.325	0.325	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.956	0.968	8.049	0.556	0.556	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.084	0.046	10.264	0.121	0.121	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.844	-0.921	10.682	0.919	0.919	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.045	-0.030	10.258	0.016	0.016	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.041	-0.019	5.787	0.453	0.453	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.068	-0.026	2.577	-5.389	-1.773	1.607	-1.296	-3.927	0.014
80	A	85	GLY	0	0.096	0.038	4.818	-0.320	-0.061	-0.001	-0.015	-0.242	0.000
81	A	86	LEU	0	-0.083	-0.051	4.573	-1.007	-0.836	-0.001	-0.009	-0.162	0.000
82	A	87	LEU	0	-0.021	-0.010	7.058	0.476	0.476	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.849	-0.910	7.626	-1.065	-1.065	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.019	0.018	6.942	-0.830	-0.830	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.004	0.001	8.677	0.404	0.404	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.009	-0.019	10.630	-0.129	-0.129	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.003	-0.008	13.319	0.070	0.070	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.023	0.017	16.316	0.093	0.093	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.970	0.970	18.440	0.456	0.456	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.011	-0.005	21.333	0.033	0.033	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.073	0.035	19.595	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.923	-0.969	20.848	-0.562	-0.562	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.964	-0.988	20.949	-0.546	-0.546	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.091	-0.019	12.909	-0.047	-0.047	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.039	-0.050	16.422	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.887	-0.945	12.405	-1.013	-1.013	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.012	-0.002	7.979	0.094	0.094	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.021	0.009	6.960	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.018	0.003	2.715	-0.928	0.243	0.256	-0.251	-1.177	-0.001
100	A	105	VAL	0	0.009	0.013	3.011	-2.979	-1.537	0.156	-0.662	-0.936	-0.007
101	A	106	THR	0	0.074	0.032	2.512	-7.002	-2.841	3.431	-2.095	-5.498	-0.023
102	A	107	HIS	0	0.082	0.030	4.362	-0.589	-0.041	-0.001	-0.100	-0.447	0.000
103	A	108	LEU	0	-0.081	-0.033	2.157	-16.292	-12.954	6.820	-3.806	-6.353	-0.016
104	A	109	MET	0	-0.025	-0.014	1.694	-5.327	-16.284	20.450	-5.441	-4.050	0.049
105	A	110	GLY	0	0.032	0.006	2.217	-9.552	-8.882	2.483	-0.485	-2.667	0.014
106	A	111	ALA	0	-0.007	0.000	2.400	-3.996	-3.416	2.134	-0.268	-2.445	-0.007
107	A	112	ASP	-1	-0.804	-0.891	2.564	-0.272	-0.054	1.670	0.250	-2.138	-0.010
108	A	113	LEU	0	0.062	0.026	3.789	0.081	0.244	0.008	-0.022	-0.149	0.000
109	A	114	ASN	0	-0.009	-0.004	7.573	0.016	0.016	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.066	-0.040	4.940	-0.344	-0.229	-0.001	-0.001	-0.114	0.000
111	A	116	ILE	0	0.038	0.025	6.171	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.044	0.022	9.443	-0.056	-0.056	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.909	0.980	10.833	-0.440	-0.440	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.131	-0.078	13.477	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.009	-0.001	15.394	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.951	0.985	17.198	-0.376	-0.376	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.011	-0.002	14.501	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.027	-0.020	18.778	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.726	-0.871	20.506	0.509	0.509	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.881	-0.940	21.754	0.648	0.648	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.006	-0.004	14.438	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.025	-0.030	16.989	0.084	0.084	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.032	-0.013	18.021	0.059	0.059	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.090	0.057	14.310	0.005	0.005	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.023	0.001	11.248	0.096	0.096	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.014	-0.026	14.065	0.098	0.098	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.049	-0.034	16.477	0.046	0.046	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.025	-0.011	12.598	0.115	0.115	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.042	-0.005	12.146	0.104	0.104	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.004	-0.014	13.032	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.800	0.907	15.269	-0.824	-0.824	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.015	0.001	11.380	-0.072	-0.072	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.016	-0.030	9.893	-0.056	-0.056	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.852	0.907	11.783	-0.507	-0.507	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.036	0.036	9.645	-0.119	-0.119	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.015	0.022	6.875	-0.156	-0.156	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.105	-0.068	9.719	-0.205	-0.205	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.080	-0.033	12.596	-0.082	-0.082	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.016	0.011	10.678	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.934	-0.960	12.605	-0.233	-0.233	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.041	-0.015	6.500	-0.132	-0.132	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.042	-0.034	9.124	0.173	0.173	0.000	0.000	0.000	0.000
143	A	148	HIS	0	0.006	0.005	5.928	-1.397	-1.397	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.910	0.934	7.609	0.182	0.182	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.895	-0.960	7.891	0.669	0.669	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.031	0.042	8.859	0.325	0.325	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.912	0.954	10.000	-1.122	-1.122	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.069	0.021	9.805	0.327	0.327	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.028	-0.011	6.795	0.016	0.016	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.043	-0.031	5.161	-0.861	-0.684	-0.001	-0.011	-0.165	0.000
151	A	156	LEU	0	0.035	0.033	6.231	1.143	1.143	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.018	-0.022	2.412	-2.406	-1.370	1.102	-0.577	-1.560	0.003
153	A	158	VAL	0	-0.031	-0.019	3.688	0.015	0.210	0.003	0.040	-0.238	0.000
154	A	159	ASN	0	-0.028	-0.026	5.810	0.474	0.474	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.973	-1.004	7.438	1.334	1.334	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.898	-0.928	10.538	1.200	1.200	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.085	-0.032	10.662	-0.232	-0.232	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.799	-0.862	9.907	1.651	1.651	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.019	-0.011	7.772	0.658	0.658	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.865	0.930	5.258	-2.056	-2.056	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.009	0.016	5.765	0.438	0.438	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.007	0.010	2.383	-5.323	0.102	2.518	-1.801	-6.142	0.015
163	A	168	ASP	-1	-0.925	-1.002	1.672	-7.130	-17.252	24.623	-8.338	-6.162	0.035
164	A	169	PHE	0	-0.017	0.011	2.273	-4.661	-6.066	4.679	2.399	-5.672	-0.013
165	A	170	GLY	0	-0.029	-0.022	2.937	-4.456	-2.913	0.247	-0.695	-1.096	-0.008
166	A	171	LEU	0	0.002	0.005	2.075	2.758	-3.423	11.548	-1.523	-3.843	0.006
167	A	172	ALA	0	-0.028	-0.009	4.981	0.092	0.146	-0.001	-0.003	-0.050	0.000
168	A	173	ARG	1	0.876	0.933	7.539	0.198	0.198	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.016	-0.005	9.999	-0.177	-0.177	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.073	-0.053	12.828	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.872	-0.948	16.383	-0.086	-0.086	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.940	-0.962	19.584	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.828	-0.898	13.867	-0.155	-0.155	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.060	-0.008	15.426	0.073	0.073	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.016	-0.016	18.072	0.019	0.019	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.010	0.018	21.759	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	182	TYR	0	0.009	0.013	21.569	0.023	0.023	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.026	0.016	17.979	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.073	0.023	14.347	0.019	0.019	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.113	-0.072	13.755	0.096	0.096	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.832	0.877	14.688	-0.137	-0.137	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.057	-0.016	17.248	0.018	0.018	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.053	-0.096	14.860	0.006	0.006	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.912	0.980	11.660	-0.220	-0.220	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.070	0.033	16.903	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.019	0.008	18.931	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.779	-0.871	19.434	0.165	0.165	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.007	0.011	14.198	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.070	-0.020	18.723	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	195	LEU	0	0.007	-0.008	19.713	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.064	-0.014	19.552	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.014	-0.007	22.084	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.018	-0.017	22.179	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.016	0.010	20.269	0.002	0.002	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.009	0.001	13.315	0.009	0.009	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.057	0.010	16.079	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.054	0.027	13.854	0.057	0.057	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.052	0.031	14.727	0.078	0.078	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.034	-0.016	13.275	0.035	0.035	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.728	-0.853	11.074	0.637	0.637	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.013	0.009	13.602	0.097	0.097	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.024	-0.008	16.774	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.004	-0.016	13.952	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.014	0.010	14.217	0.052	0.052	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.017	0.006	16.491	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.044	-0.025	18.234	-0.036	-0.036	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.006	0.010	13.153	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.005	0.016	16.420	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.001	-0.009	18.825	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.840	-0.851	15.554	0.508	0.508	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.002	-0.003	13.409	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.037	0.021	17.284	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.105	-0.049	20.831	-0.040	-0.040	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.016	0.011	18.390	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.852	0.924	19.456	-0.351	-0.351	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.028	0.019	18.102	0.010	0.010	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.039	0.031	19.913	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.010	-0.019	21.720	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.004	0.013	21.481	0.000	0.000	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.002	-0.009	22.642	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.025	-0.048	23.848	0.007	0.007	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.891	-0.943	24.707	0.060	0.060	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.065	0.027	20.430	0.025	0.025	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.022	0.010	24.528	0.013	0.013	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.874	-0.914	28.053	0.147	0.147	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.095	0.038	20.195	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.016	0.011	25.792	0.017	0.017	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.916	0.945	26.853	-0.078	-0.078	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.031	-0.003	26.136	0.005	0.005	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.000	-0.001	22.799	0.007	0.007	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.015	-0.022	27.225	0.001	0.001	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.947	0.993	30.280	-0.137	-0.137	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.024	0.013	27.158	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.013	0.009	26.367	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.007	0.003	29.894	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.026	-0.015	31.008	0.003	0.003	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.014	-0.004	29.993	0.001	0.001	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.051	0.037	32.119	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.028	-0.008	33.951	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.925	-0.950	32.710	0.074	0.074	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.027	0.019	26.612	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.020	-0.004	30.180	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.941	0.967	32.111	-0.038	-0.038	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.807	0.890	27.661	-0.089	-0.089	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.050	-0.001	27.220	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.026	0.004	26.036	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.029	0.030	26.369	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.892	-0.963	28.339	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.007	-0.003	29.941	0.011	0.011	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.028	0.030	27.649	0.006	0.006	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.881	0.945	29.658	0.014	0.014	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.011	-0.026	32.009	0.006	0.006	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.056	0.035	30.230	0.003	0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.020	0.014	28.841	0.008	0.008	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.059	-0.028	32.891	0.003	0.003	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.100	-0.047	35.460	0.000	0.000	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.048	-0.008	32.231	0.002	0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.014	-0.017	36.801	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.001	-0.009	37.467	0.010	0.010	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.039	-0.009	33.643	0.002	0.002	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.016	0.000	36.029	0.001	0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.829	0.907	31.274	-0.200	-0.200	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.024	-0.009	32.617	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.022	-0.018	33.905	0.017	0.017	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.116	0.044	26.929	0.000	0.000	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.031	0.036	30.708	0.014	0.014	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.039	-0.030	32.958	0.001	0.001	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.053	-0.008	28.007	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.036	-0.033	24.551	0.008	0.008	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.017	0.010	28.530	0.006	0.006	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.033	-0.025	29.375	0.011	0.011	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.023	0.006	26.658	0.014	0.014	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.027	0.007	26.831	-0.046	-0.046	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.055	0.015	28.633	0.008	0.008	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.029	-0.010	28.326	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.070	0.037	24.821	0.009	0.009	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.032	-0.017	26.145	0.007	0.007	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.771	-0.822	28.554	0.262	0.262	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.019	0.018	22.436	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.023	-0.017	22.303	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.879	-0.940	25.313	0.218	0.218	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.802	0.861	25.585	-0.282	-0.282	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.007	0.027	20.606	0.007	0.007	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.043	-0.006	21.586	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.024	0.025	23.972	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.022	-0.010	24.199	0.005	0.005	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.826	-0.910	24.683	0.097	0.097	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.091	0.032	20.814	0.005	0.005	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.958	-0.979	22.437	0.089	0.089	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.796	0.885	24.521	-0.114	-0.114	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.658	0.809	19.112	-0.238	-0.238	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.017	0.005	21.247	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.057	0.014	19.207	0.029	0.029	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.064	0.027	15.666	0.006	0.006	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.040	0.003	17.789	0.012	0.012	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.016	-0.006	20.124	0.004	0.004	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.019	-0.019	20.158	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.022	-0.004	18.000	0.011	0.011	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.025	0.029	21.831	0.000	0.000	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.121	-0.055	24.835	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.044	-0.005	26.714	0.018	0.018	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.119	-0.090	21.770	0.015	0.015	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.020	0.016	20.240	0.036	0.036	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.006	-0.009	24.387	0.004	0.004	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.047	-0.026	24.654	-0.050	-0.050	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.055	-0.026	19.801	0.042	0.042	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.086	-0.042	22.979	-0.027	-0.027	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.825	-0.903	23.666	0.319	0.319	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.053	-0.027	23.539	0.013	0.013	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.995	-0.986	24.069	0.196	0.196	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.884	-0.935	20.815	0.479	0.479	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.796	-0.880	18.658	0.566	0.566	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.005	0.009	16.031	-0.043	-0.043	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.034	-0.032	15.717	0.065	0.065	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.020	-0.006	12.549	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.905	-0.940	14.572	-0.215	-0.215	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.016	-0.003	14.351	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.004	-0.001	7.479	-0.191	-0.191	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.847	-0.877	12.301	-0.531	-0.531	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.055	0.012	10.767	-0.203	-0.203	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.055	-0.060	12.396	0.008	0.008	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.045	-0.023	8.440	0.056	0.056	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.721	-0.834	9.218	-1.114	-1.114	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.084	-0.021	13.599	0.041	0.041	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.955	0.988	16.543	0.576	0.576	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.921	-0.966	17.249	-0.513	-0.513	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.025	-0.016	16.978	0.032	0.032	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.037	0.002	19.372	-0.023	-0.023	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.020	-0.022	18.264	-0.061	-0.061	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.897	-0.953	18.348	-0.635	-0.635	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.879	-0.933	19.612	-0.547	-0.547	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.021	-0.009	13.802	-0.094	-0.094	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.903	0.966	14.749	0.647	0.647	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.036	0.009	16.122	-0.060	-0.060	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.001	0.015	14.587	-0.014	-0.014	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.030	-0.026	10.910	-0.162	-0.162	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.006	-0.012	13.086	-0.101	-0.101	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.871	-0.940	15.943	-0.794	-0.794	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.920	-0.942	11.309	-1.199	-1.199	0.000	0.000	0.000	0.000
340	A	345	VAL	0	0.009	0.015	11.004	-0.098	-0.098	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.043	-0.016	13.151	0.051	0.051	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.051	-0.017	15.598	0.055	0.055	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.028	-0.009	10.530	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.027	-0.022	14.336	0.096	0.096	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.077	-0.046	13.385	-0.043	-0.043	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.917	-0.933	12.369	-0.286	-0.286	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:I2O)