FMO DATABASE

FMODB ID: X69ZP

Calculation Name: 4KIQ-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1h-indole-1-carboxylate

ligand 3-letter code: 1RA

PDB ID: 4KIQ

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	-5793256.896278
FMO2-HF: Nuclear repulsion	5652953.563449
FMO2-HF: Total energy	-140303.33283
FMO2-MP2: Total energy	-140712.811565

3D Structure

Snapshot

Ligand structure

1RA

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.
-108.776	-65.299	76.522	-33.524	-86.481	0.071

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

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

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.
-108.776	-65.299	76.522	-33.524	-86.481	-0.071

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.073 / q_NPA : -0.029

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	0.862	0.908	15.533	0.629	0.629	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.080	0.055	18.550	-0.001	-0.001	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.029	0.023	12.945	-0.042	-0.042	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.037	-0.023	14.092	0.090	0.090	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.934	0.975	15.752	0.197	0.197	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.074	0.028	14.691	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.986	-0.981	15.707	0.057	0.057	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.001	-0.010	11.425	0.027	0.027	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.031	-0.030	9.264	0.046	0.046	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.951	0.982	12.581	-0.134	-0.134	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.016	0.016	11.825	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.044	0.024	14.834	0.006	0.006	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.003	0.002	6.308	-0.103	-0.103	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.925	-0.985	12.584	-0.355	-0.355	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.016	0.011	9.480	-0.111	-0.111	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.033	-0.014	11.197	0.107	0.107	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.869	-0.960	13.738	-0.414	-0.414	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.808	0.903	12.096	1.305	1.305	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.046	-0.030	9.318	-0.076	-0.076	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.011	0.006	12.183	0.165	0.165	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.035	-0.032	12.910	-0.084	-0.084	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.024	0.028	9.570	0.027	0.027	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.027	-0.015	10.155	0.113	0.113	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.009	-0.005	7.223	0.170	0.170	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.025	0.010	2.862	-2.270	-0.064	0.257	-0.659	-1.805	0.003
26	A	31	GLY	0	0.007	0.020	2.574	-2.241	-0.344	1.181	-1.190	-1.888	-0.017
27	A	32	SER	0	-0.046	-0.035	3.212	0.157	0.873	0.182	-0.097	-0.801	0.000
28	A	33	GLY	0	0.047	0.013	2.400	-3.471	-3.204	3.720	-1.538	-2.449	-0.011
29	A	34	ALA	0	0.026	0.026	3.243	2.275	1.525	0.121	1.187	-0.559	0.000
30	A	35	TYR	0	-0.003	-0.013	5.738	-0.515	-0.515	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.057	0.022	7.359	-0.740	-0.740	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.049	-0.015	5.000	1.059	1.059	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.049	0.019	2.463	-5.859	-1.659	2.054	-1.579	-4.676	0.017
34	A	39	CYS	0	-0.058	-0.005	4.417	-0.896	-0.640	-0.001	-0.016	-0.239	0.000
35	A	40	ALA	0	0.021	0.020	5.772	-0.335	-0.335	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.009	-0.014	7.961	0.014	0.014	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.008	0.000	9.875	-0.218	-0.218	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.725	-0.839	10.340	-1.235	-1.235	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.039	-0.036	12.264	0.070	0.070	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.912	0.969	14.611	0.905	0.905	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.022	-0.027	12.441	0.054	0.054	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.003	0.012	15.133	0.060	0.060	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.006	0.013	10.634	0.020	0.020	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.940	0.968	8.173	0.453	0.453	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.000	-0.010	5.975	-0.354	-0.354	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.002	0.007	2.667	-0.703	1.552	1.048	-0.972	-2.332	0.007
47	A	52	VAL	0	-0.002	-0.005	2.792	-4.646	-3.051	0.677	-0.773	-1.499	-0.008
48	A	53	LYS	1	0.819	0.901	2.423	-5.809	-2.449	5.072	-2.216	-6.216	0.019
49	A	54	LYS	1	0.851	0.946	3.559	-1.042	-1.036	0.018	0.196	-0.220	0.000
50	A	55	LEU	0	0.003	-0.001	5.164	0.694	0.694	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.026	-0.024	8.079	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.900	0.948	11.574	-0.078	-0.078	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.058	0.046	10.614	0.052	0.052	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.070	0.016	12.497	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.006	0.011	15.887	0.066	0.066	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.023	-0.004	16.880	0.010	0.010	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.094	0.036	16.815	-0.054	-0.054	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.011	0.005	13.196	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.096	-0.057	12.274	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.076	0.059	11.622	-0.175	-0.175	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.837	0.929	11.308	0.282	0.282	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.767	0.854	8.157	-0.084	-0.084	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.024	-0.017	6.937	-0.467	-0.467	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.002	0.015	7.509	-0.408	-0.408	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.787	0.852	5.014	0.795	0.795	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.779	-0.879	1.852	-23.100	-25.058	14.526	-5.327	-7.240	-0.059
67	A	72	LEU	0	-0.015	-0.001	3.391	-1.444	-0.678	0.031	-0.375	-0.422	-0.003
68	A	73	ARG	1	0.880	0.933	6.010	1.174	1.174	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.003	0.008	2.694	-0.852	0.100	0.549	-0.275	-1.225	-0.001
70	A	75	LEU	0	-0.038	-0.021	2.061	-2.226	-0.298	4.478	-1.255	-5.151	0.003
71	A	76	LYS	1	0.791	0.881	4.780	1.539	1.614	-0.001	-0.010	-0.064	0.000
72	A	77	HIS	0	-0.049	-0.020	7.724	0.118	0.118	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.070	-0.017	4.503	0.116	0.256	-0.001	-0.006	-0.134	0.000
74	A	79	LYS	1	0.944	0.965	7.495	0.687	0.687	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.091	0.046	9.941	0.090	0.090	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.843	-0.912	10.431	0.057	0.057	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.023	-0.003	10.699	-0.156	-0.156	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.032	-0.009	5.762	0.655	0.655	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.075	-0.016	2.503	-4.896	-2.227	1.701	-1.146	-3.224	0.013
80	A	85	GLY	0	0.080	0.035	5.003	-0.247	-0.037	-0.001	-0.006	-0.203	0.000
81	A	86	LEU	0	-0.079	-0.039	4.865	-0.842	-0.842	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.019	-0.015	6.429	0.331	0.331	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.851	-0.932	7.159	-1.147	-1.147	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.003	0.009	6.633	-0.637	-0.637	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.027	0.001	7.857	0.349	0.349	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.009	-0.027	10.002	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.005	0.003	12.778	0.023	0.023	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.040	-0.003	15.501	0.065	0.065	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.939	0.963	17.858	0.340	0.340	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.012	0.007	20.465	0.008	0.008	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.066	0.037	19.125	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.936	-0.985	20.322	-0.364	-0.364	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.942	-0.969	20.550	-0.350	-0.350	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.083	-0.030	12.523	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.016	-0.025	16.087	0.011	0.011	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.939	-0.962	12.091	-0.373	-0.373	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.025	0.004	7.058	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.020	0.018	6.254	0.307	0.307	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.009	0.010	2.122	-1.472	-0.575	2.396	-0.773	-2.521	0.000
100	A	105	VAL	0	0.022	0.008	2.509	-2.928	-1.544	1.321	-0.981	-1.725	-0.015
101	A	106	THR	0	0.071	0.044	2.335	-11.014	-6.119	4.334	-2.649	-6.580	-0.022
102	A	107	HIS	0	0.082	0.031	3.882	0.035	0.449	-0.001	0.001	-0.415	0.000
103	A	108	LEU	0	-0.015	-0.012	2.685	-6.480	-2.973	0.932	-1.435	-3.004	0.004
104	A	109	MET	0	-0.012	0.002	2.535	-7.046	-5.015	2.388	-1.237	-3.182	-0.023
105	A	110	GLY	0	0.051	0.014	3.087	1.116	1.576	0.011	-0.126	-0.346	0.000
106	A	111	ALA	0	-0.063	-0.019	2.640	-0.736	0.375	0.358	-0.471	-0.997	-0.003
107	A	112	ASP	-1	-0.821	-0.906	3.189	3.031	5.254	0.319	-0.639	-1.903	-0.002
108	A	113	LEU	0	0.068	0.019	4.226	-0.704	-0.484	0.004	-0.045	-0.179	0.000
109	A	114	ASN	0	-0.009	-0.008	7.400	-0.577	-0.577	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.148	-0.089	5.537	-0.810	-0.810	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.035	0.050	7.154	-0.175	-0.175	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.012	0.022	9.740	-0.088	-0.088	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.917	0.948	9.228	-1.531	-1.531	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.045	-0.030	13.104	-0.051	-0.051	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.032	0.002	14.883	-0.127	-0.127	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.939	0.973	17.779	-0.306	-0.306	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.003	0.002	14.919	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.026	-0.019	19.570	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.746	-0.881	21.055	0.331	0.331	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.823	-0.897	21.893	0.222	0.222	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.052	0.025	14.024	0.006	0.006	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.030	-0.027	17.433	0.046	0.046	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.037	-0.017	18.444	0.039	0.039	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.071	0.044	14.591	0.061	0.061	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.017	-0.009	11.949	0.062	0.062	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.016	-0.031	14.838	0.139	0.139	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.010	-0.010	17.222	0.082	0.082	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.020	0.001	12.840	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.038	-0.012	12.039	0.119	0.119	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.010	-0.014	12.559	0.082	0.082	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.864	0.924	14.673	-0.213	-0.213	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.003	0.000	10.830	-0.077	-0.077	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.029	-0.035	9.460	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.877	0.947	11.206	-0.331	-0.331	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.032	0.032	8.878	-0.111	-0.111	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.005	0.002	6.229	-0.116	-0.116	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.072	-0.062	9.022	-0.232	-0.232	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.048	-0.009	11.916	-0.098	-0.098	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.003	0.008	9.875	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.971	-0.987	11.643	-0.168	-0.168	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.037	0.008	5.686	-0.156	-0.156	0.000	0.000	0.000	0.000
142	A	147	ILE	0	0.011	-0.009	8.536	0.195	0.195	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.051	-0.038	6.252	-1.633	-1.633	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.783	0.858	7.584	-0.620	-0.620	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.882	-0.961	8.946	1.719	1.719	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.043	0.048	9.013	0.484	0.484	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.908	0.945	8.038	-3.145	-3.145	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.058	0.013	10.084	0.539	0.539	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.005	-0.015	4.917	-0.165	-0.165	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.071	-0.014	5.119	-1.064	-0.852	-0.001	-0.014	-0.198	0.000
151	A	156	LEU	0	0.020	0.021	7.104	0.713	0.713	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.004	0.010	2.897	-1.369	-0.292	0.535	-0.427	-1.185	0.003
153	A	158	VAL	0	-0.034	-0.030	4.405	-0.259	-0.003	0.000	-0.017	-0.239	0.000
154	A	159	ASN	0	0.000	-0.007	5.450	-1.018	-1.018	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.993	-0.997	7.937	-0.225	-0.225	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.889	-0.938	10.625	-0.167	-0.167	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.073	-0.047	10.652	0.135	0.135	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.875	-0.902	10.713	-0.208	-0.208	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.011	-0.017	8.421	-0.195	-0.195	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.859	0.915	5.693	0.334	0.334	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.032	-0.008	6.008	0.623	0.623	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.015	-0.007	2.562	-6.005	-0.096	3.463	-2.206	-7.165	0.021
163	A	168	ASP	-1	-0.888	-0.981	1.762	4.013	-0.785	18.467	-6.910	-6.758	0.025
164	A	169	PHE	0	0.011	0.012	2.536	-5.995	-6.203	2.355	2.418	-4.565	-0.008
165	A	170	GLY	0	0.045	-0.005	2.657	-6.622	-4.503	1.059	-1.231	-1.948	-0.017
166	A	171	LEU	0	-0.030	-0.008	2.238	-1.373	-0.446	2.972	-0.721	-3.178	0.003
167	A	172	ALA	0	0.020	0.030	4.974	0.199	0.250	-0.001	-0.004	-0.046	0.000
168	A	173	ARG	1	0.804	0.904	8.315	-0.247	-0.247	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.045	0.009	11.130	0.160	0.160	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.022	-0.024	13.693	0.004	0.004	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.835	-0.920	15.394	0.454	0.454	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.821	-0.911	14.425	0.308	0.308	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.730	-0.805	11.037	0.273	0.273	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.041	0.003	10.484	0.282	0.282	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.037	-0.023	10.783	0.000	0.000	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.036	0.040	13.639	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.058	-0.047	16.478	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.005	-0.002	15.250	0.075	0.075	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.027	0.020	10.341	0.039	0.039	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.043	-0.028	11.066	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.898	0.941	13.340	-0.660	-0.660	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.075	-0.035	15.056	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.013	-0.036	13.151	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.845	0.937	13.540	-1.072	-1.072	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.063	0.031	16.683	-0.072	-0.072	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.009	0.005	18.649	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.728	-0.857	19.414	0.438	0.438	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.033	-0.014	14.819	-0.044	-0.044	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.056	-0.024	18.903	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.029	-0.006	21.132	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.056	-0.026	20.870	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.009	-0.019	22.289	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.079	-0.031	17.981	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.079	0.034	20.779	-0.035	-0.035	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.058	-0.012	14.180	0.031	0.031	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.068	0.039	17.381	0.007	0.007	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.078	0.006	13.160	0.068	0.068	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.021	-0.009	14.245	0.107	0.107	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.033	-0.010	13.156	0.038	0.038	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.701	-0.827	10.453	1.157	1.157	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.019	0.001	13.358	0.102	0.102	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.006	0.015	16.587	-0.042	-0.042	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.018	-0.027	13.931	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.006	-0.004	14.356	0.047	0.047	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.035	0.016	16.552	-0.043	-0.043	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.069	-0.037	18.205	-0.054	-0.054	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.004	0.006	13.707	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.032	0.036	17.125	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.009	0.002	19.536	-0.062	-0.062	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.862	-0.901	15.414	0.998	0.998	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.006	0.002	14.162	-0.041	-0.041	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.018	0.017	18.088	-0.067	-0.067	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.116	-0.074	21.822	-0.046	-0.046	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.014	-0.001	19.367	-0.041	-0.041	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.897	0.948	20.052	-0.424	-0.424	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.041	0.029	16.858	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.010	0.016	19.269	-0.059	-0.059	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.012	-0.013	20.521	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.026	0.010	19.316	0.049	0.049	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.001	0.014	20.356	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.064	-0.056	20.091	0.043	0.043	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.837	-0.925	21.382	0.411	0.411	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.024	-0.017	21.844	0.010	0.010	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.034	0.017	23.112	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.841	-0.921	24.486	0.425	0.425	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.003	0.003	20.298	0.008	0.008	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.015	0.005	23.414	0.004	0.004	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.952	0.989	26.358	-0.323	-0.323	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.054	-0.033	23.530	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.014	0.011	22.219	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.014	-0.008	26.305	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.888	0.960	29.624	-0.339	-0.339	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.023	0.016	26.800	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.004	-0.011	26.193	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.002	0.013	29.588	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.028	-0.024	30.828	0.012	0.012	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.012	-0.015	29.855	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.076	0.043	32.120	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.007	-0.015	34.275	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.944	-0.983	32.637	0.157	0.157	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.013	0.011	27.417	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.017	0.000	31.154	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.902	0.947	33.645	-0.120	-0.120	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.862	0.949	28.505	-0.193	-0.193	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.016	0.019	29.249	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.006	-0.006	29.641	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.017	0.013	30.750	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.911	-0.976	32.453	0.110	0.110	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.025	0.017	32.376	0.009	0.009	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.031	0.018	29.421	0.010	0.010	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.956	0.979	31.272	-0.115	-0.115	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.053	-0.049	33.597	0.001	0.001	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.046	0.037	27.888	0.008	0.008	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.047	0.028	28.711	0.008	0.008	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.050	-0.019	31.813	0.005	0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.055	-0.042	34.638	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.031	-0.003	29.805	0.002	0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.059	-0.024	34.124	0.005	0.005	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.006	0.005	35.624	0.012	0.012	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.043	0.008	32.617	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.026	0.014	35.379	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.857	0.917	30.731	-0.268	-0.268	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.041	-0.007	32.662	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.001	0.004	33.327	0.016	0.016	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.068	0.020	26.703	0.003	0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.027	0.022	31.647	0.009	0.009	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.090	-0.054	33.958	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.019	0.002	28.865	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.020	-0.006	25.263	0.012	0.012	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.005	-0.001	29.460	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.022	-0.018	30.703	0.009	0.009	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.011	0.010	27.550	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.014	-0.012	27.358	-0.028	-0.028	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.026	-0.001	29.578	0.018	0.018	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.014	0.010	29.359	0.007	0.007	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.050	0.031	25.541	0.016	0.016	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.031	-0.019	27.000	0.028	0.028	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.825	-0.901	28.948	0.261	0.261	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.026	0.017	22.144	0.004	0.004	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.019	-0.008	23.211	0.025	0.025	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.839	-0.911	25.206	0.305	0.305	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.844	0.920	25.080	-0.260	-0.260	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.019	-0.004	20.386	0.018	0.018	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.063	-0.025	21.538	0.033	0.033	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.025	0.022	23.849	-0.028	-0.028	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.020	-0.005	24.016	0.024	0.024	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.849	-0.940	24.704	0.229	0.229	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.060	0.017	20.706	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.932	-0.957	22.220	0.193	0.193	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.817	0.907	24.695	-0.198	-0.198	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.707	0.860	18.931	-0.468	-0.468	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.005	0.013	20.936	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.058	0.008	18.721	0.041	0.041	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.062	0.024	15.000	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.012	0.001	17.079	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.003	-0.007	19.469	0.002	0.002	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.014	-0.012	19.556	-0.017	-0.017	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.012	-0.003	17.122	0.001	0.001	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.034	0.037	21.291	-0.023	-0.023	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.101	-0.049	24.382	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.024	-0.005	26.276	0.001	0.001	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.092	-0.060	22.351	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.016	0.001	20.894	0.023	0.023	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.022	0.001	25.150	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.094	-0.041	24.151	-0.036	-0.036	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.052	-0.047	20.284	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.096	-0.059	22.825	-0.022	-0.022	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.812	-0.909	23.317	0.026	0.026	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.092	-0.042	22.961	0.010	0.010	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.985	-0.979	23.433	0.021	0.021	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.897	-0.941	20.441	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.787	-0.873	18.112	0.276	0.276	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.004	0.011	15.764	0.005	0.005	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.033	-0.032	15.052	0.075	0.075	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.016	-0.016	11.689	-0.034	-0.034	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.891	-0.930	13.728	-0.263	-0.263	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.047	-0.042	14.272	-0.017	-0.017	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.015	0.006	8.064	-0.099	-0.099	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.877	-0.910	13.440	-0.418	-0.418	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.049	0.000	10.214	-0.190	-0.190	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.004	-0.022	12.540	0.025	0.025	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.038	-0.019	8.460	0.067	0.067	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.669	-0.810	9.142	-0.729	-0.729	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.074	-0.029	13.468	0.056	0.056	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.911	0.967	16.484	0.468	0.468	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.897	-0.944	17.024	-0.231	-0.231	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.040	-0.021	17.152	0.010	0.010	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.002	-0.005	19.464	0.013	0.013	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.037	-0.027	18.174	-0.042	-0.042	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.872	-0.937	18.149	-0.386	-0.386	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.858	-0.923	19.612	-0.349	-0.349	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.028	-0.015	13.876	-0.083	-0.083	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.910	0.982	14.614	0.327	0.327	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.030	-0.001	16.115	-0.061	-0.061	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.009	0.001	14.645	-0.034	-0.034	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.047	-0.045	10.604	-0.128	-0.128	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.022	0.000	13.056	-0.098	-0.098	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.871	-0.932	15.632	-0.626	-0.626	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.921	-0.958	11.302	-1.031	-1.031	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.025	-0.006	10.549	-0.103	-0.103	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.028	-0.012	12.731	0.007	0.007	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.051	-0.021	15.716	0.020	0.020	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.026	-0.005	10.507	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.014	-0.005	13.862	0.067	0.067	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.090	-0.049	12.953	-0.047	-0.047	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.936	-0.949	11.335	-0.764	-0.764	0.000	0.000	0.000	0.000

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