FMO DATABASE

FMODB ID: P7KKP

Calculation Name: 4KIQ-A-Xray9

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: 2017-05-17

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	-5791538.773787
FMO2-HF: Nuclear repulsion	5651236.36689
FMO2-HF: Total energy	-140302.406898
FMO2-MP2: Total energy	-140712.264575

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.
-106.853	-62.404	75.489	-33.850	-86.090	0.068

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.
-106.853	-62.404	75.489	-33.85	-86.09	-0.068

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 : -0.070 / q_NPA : -0.020

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	0.861	0.907	15.511	0.712	0.712	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.074	0.053	18.549	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.033	0.021	12.941	-0.044	-0.044	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.040	-0.025	14.064	0.103	0.103	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.932	0.974	15.737	0.312	0.312	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.077	0.028	14.673	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.993	-0.982	15.686	-0.121	-0.121	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.000	-0.011	11.385	0.034	0.034	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.014	-0.021	9.270	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.947	0.980	12.543	0.003	0.003	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.046	0.027	11.778	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.006	0.010	14.807	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.008	0.006	6.297	-0.120	-0.120	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.927	-0.985	12.615	-0.471	-0.471	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.020	0.012	9.447	-0.132	-0.132	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.034	-0.015	11.199	0.136	0.136	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.870	-0.957	13.728	-0.509	-0.509	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.801	0.897	12.094	1.381	1.381	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.041	-0.030	9.289	-0.069	-0.069	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.011	0.005	12.156	0.154	0.154	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.039	-0.031	12.890	-0.087	-0.087	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.026	0.027	9.550	0.017	0.017	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.032	-0.018	10.161	0.136	0.136	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.020	0.001	7.243	0.121	0.121	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.009	-0.001	2.894	-2.142	0.064	0.251	-0.659	-1.797	0.003
26	A	31	GLY	0	-0.007	0.014	2.572	-2.335	-0.370	1.158	-1.223	-1.900	-0.017
27	A	32	SER	0	-0.050	-0.059	3.244	-0.105	0.650	0.167	-0.129	-0.794	-0.001
28	A	33	GLY	0	0.035	0.008	2.397	-3.807	-3.261	3.737	-1.750	-2.533	-0.015
29	A	34	ALA	0	0.007	0.013	3.249	2.406	1.671	0.121	1.172	-0.558	0.000
30	A	35	TYR	0	-0.013	-0.005	5.852	-0.626	-0.626	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.073	0.036	7.394	-0.677	-0.677	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.012	0.005	4.973	0.918	0.918	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.028	0.005	2.455	-5.425	-1.361	2.070	-1.477	-4.658	0.015
34	A	39	CYS	0	-0.055	-0.004	4.411	-0.718	-0.462	-0.001	-0.016	-0.239	0.000
35	A	40	ALA	0	0.018	0.016	5.749	-0.448	-0.448	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.008	-0.013	7.961	0.019	0.019	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.013	-0.002	9.859	-0.170	-0.170	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.721	-0.833	10.311	-1.310	-1.310	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.034	-0.035	12.245	0.101	0.101	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.905	0.965	14.586	0.932	0.932	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.021	-0.028	12.384	0.069	0.069	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.009	0.010	15.165	0.070	0.070	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.009	0.013	10.606	0.031	0.031	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.938	0.968	8.174	0.467	0.467	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.003	-0.012	5.953	-0.261	-0.261	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.000	0.006	2.586	-0.798	1.485	1.123	-1.006	-2.400	0.007
47	A	52	VAL	0	-0.005	-0.007	2.771	-4.818	-3.174	0.705	-0.813	-1.536	-0.009
48	A	53	LYS	1	0.818	0.893	2.424	-5.752	-2.589	5.240	-2.120	-6.283	0.017
49	A	54	LYS	1	0.837	0.933	3.540	-0.538	-0.542	0.019	0.206	-0.220	0.000
50	A	55	LEU	0	-0.004	-0.008	5.146	0.606	0.606	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.036	-0.028	8.069	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.882	0.938	11.567	0.085	0.085	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.062	0.048	10.596	0.070	0.070	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.060	0.009	12.487	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.006	0.010	15.875	0.065	0.065	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.023	-0.004	16.934	0.017	0.017	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.098	0.039	16.873	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.012	-0.008	13.242	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.090	-0.062	12.323	0.023	0.023	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.087	0.068	11.682	-0.171	-0.171	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.823	0.918	11.339	0.239	0.239	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.906	0.954	8.247	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.008	-0.009	6.995	-0.415	-0.415	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.005	0.017	7.549	-0.399	-0.399	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.773	0.838	5.036	0.647	0.647	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.789	-0.882	1.909	-21.700	-22.782	13.129	-4.906	-7.141	-0.055
67	A	72	LEU	0	-0.010	0.001	3.398	-1.594	-0.832	0.031	-0.373	-0.420	-0.003
68	A	73	ARG	1	0.879	0.930	6.021	1.092	1.092	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.016	0.010	2.642	-0.843	0.105	0.591	-0.289	-1.249	0.000
70	A	75	LEU	0	-0.038	-0.020	2.015	-2.040	-0.316	4.904	-1.344	-5.284	0.003
71	A	76	LYS	1	0.784	0.870	4.736	1.587	1.666	-0.001	-0.011	-0.068	0.000
72	A	77	HIS	0	-0.050	-0.021	7.659	0.117	0.117	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.071	-0.017	4.546	0.145	0.285	-0.001	-0.006	-0.133	0.000
74	A	79	LYS	1	0.945	0.964	7.528	0.562	0.562	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.088	0.046	9.982	0.103	0.103	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.840	-0.910	10.448	0.284	0.284	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.021	0.000	10.668	-0.145	-0.145	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.040	-0.013	5.767	0.701	0.701	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.073	-0.017	2.502	-4.957	-2.262	1.718	-1.159	-3.253	0.013
80	A	85	GLY	0	0.075	0.036	5.011	-0.304	-0.095	-0.001	-0.006	-0.201	0.000
81	A	86	LEU	0	-0.071	-0.037	4.837	-0.782	-0.782	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.022	-0.018	6.409	0.352	0.352	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.853	-0.933	7.147	-1.289	-1.289	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.007	0.011	6.619	-0.706	-0.706	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.021	0.001	7.853	0.385	0.385	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.004	-0.029	9.988	-0.065	-0.065	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.003	0.006	12.760	0.037	0.037	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.041	-0.005	15.497	0.079	0.079	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.939	0.963	17.838	0.417	0.417	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.001	0.001	20.416	0.021	0.021	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.066	0.036	19.074	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.924	-0.978	20.304	-0.410	-0.410	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.942	-0.971	20.515	-0.425	-0.425	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.095	-0.034	12.503	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.003	-0.022	16.070	0.024	0.024	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.934	-0.959	12.090	-0.580	-0.580	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.018	0.002	7.030	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.027	0.024	6.255	0.253	0.253	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.006	0.007	2.089	-1.329	-0.545	2.644	-0.839	-2.589	-0.001
100	A	105	VAL	0	0.024	0.011	2.509	-3.314	-1.917	1.309	-0.979	-1.727	-0.015
101	A	106	THR	0	0.064	0.040	2.406	-9.916	-5.028	4.045	-2.492	-6.442	-0.019
102	A	107	HIS	0	0.081	0.031	3.884	-0.141	0.272	-0.001	0.001	-0.413	0.000
103	A	108	LEU	0	-0.010	-0.008	2.672	-6.151	-2.637	0.965	-1.448	-3.031	0.004
104	A	109	MET	0	-0.014	-0.002	2.527	-6.544	-4.617	2.496	-1.216	-3.207	-0.022
105	A	110	GLY	0	0.044	0.014	3.070	0.966	1.437	0.013	-0.135	-0.350	0.000
106	A	111	ALA	0	-0.055	-0.018	2.564	-0.813	0.305	0.436	-0.523	-1.032	-0.003
107	A	112	ASP	-1	-0.817	-0.902	3.117	3.466	5.651	0.347	-0.607	-1.925	-0.002
108	A	113	LEU	0	0.066	0.020	4.195	-0.795	-0.576	0.005	-0.046	-0.178	0.000
109	A	114	ASN	0	-0.009	-0.010	7.418	-0.633	-0.633	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.141	-0.085	5.572	-0.885	-0.885	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.034	0.050	7.090	-0.202	-0.202	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.007	0.017	9.687	-0.106	-0.106	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.911	0.945	9.215	-1.572	-1.572	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.047	-0.029	13.080	-0.060	-0.060	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.027	0.003	14.801	-0.139	-0.139	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.934	0.969	17.744	-0.341	-0.341	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.001	0.003	14.854	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.027	-0.020	19.522	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.742	-0.876	21.028	0.406	0.406	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.829	-0.902	21.865	0.311	0.311	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.056	0.025	14.012	0.017	0.017	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.030	-0.026	17.406	0.060	0.060	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.037	-0.017	18.420	0.053	0.053	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.072	0.045	14.566	0.070	0.070	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.020	-0.010	11.915	0.084	0.084	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.018	-0.033	14.816	0.159	0.159	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.013	-0.015	17.221	0.095	0.095	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.024	0.001	12.822	0.003	0.003	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.041	-0.012	12.021	0.142	0.142	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.009	-0.014	12.563	0.095	0.095	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.862	0.921	14.686	-0.386	-0.386	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.003	0.000	10.862	-0.075	-0.075	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.028	-0.035	9.420	0.012	0.012	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.869	0.938	11.217	-0.466	-0.466	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.038	0.035	8.910	-0.115	-0.115	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.003	0.002	6.267	-0.129	-0.129	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.073	-0.064	9.052	-0.265	-0.265	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.049	-0.006	11.937	-0.120	-0.120	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.008	0.009	9.891	-0.070	-0.070	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.970	-0.986	11.678	-0.055	-0.055	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.037	0.009	5.700	-0.151	-0.151	0.000	0.000	0.000	0.000
142	A	147	ILE	0	0.007	-0.009	8.598	0.188	0.188	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.035	-0.032	6.339	-1.677	-1.677	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.772	0.872	7.562	-0.704	-0.704	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.900	-0.964	8.929	1.726	1.726	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.051	0.053	8.972	0.478	0.478	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.888	0.937	8.098	-3.234	-3.234	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.068	0.018	10.077	0.578	0.578	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.004	-0.015	4.915	-0.141	-0.141	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.067	-0.013	5.111	-0.966	-0.755	-0.001	-0.014	-0.197	0.000
151	A	156	LEU	0	0.017	0.020	7.104	0.782	0.782	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.010	0.012	2.857	-1.426	-0.335	0.556	-0.445	-1.201	0.003
153	A	158	VAL	0	-0.033	-0.030	4.349	-0.291	-0.034	0.000	-0.018	-0.239	0.000
154	A	159	ASN	0	-0.002	-0.009	5.422	-0.987	-0.987	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.989	-0.994	7.912	-0.141	-0.141	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.889	-0.938	10.600	-0.052	-0.052	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.076	-0.047	10.593	0.131	0.131	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.865	-0.896	10.674	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.012	-0.015	8.408	-0.143	-0.143	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.859	0.913	5.667	-0.118	-0.118	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.040	-0.011	5.986	0.672	0.672	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.006	-0.004	2.557	-5.920	-0.012	3.511	-2.240	-7.179	0.021
163	A	168	ASP	-1	-0.886	-0.981	1.737	3.116	-2.132	19.692	-7.575	-6.869	0.031
164	A	169	PHE	0	-0.001	0.005	2.525	-6.662	-6.722	2.318	2.337	-4.595	-0.007
165	A	170	GLY	0	0.041	-0.003	2.634	-6.835	-4.733	1.165	-1.246	-2.021	-0.018
166	A	171	LEU	0	-0.038	-0.014	2.523	-1.585	0.027	1.030	-0.454	-2.188	0.002
167	A	172	ALA	0	0.084	-0.040	5.139	0.108	0.150	-0.001	-0.002	-0.040	0.000
168	A	173	ARG	1	0.868	0.966	8.607	-0.442	-0.442	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.029	0.034	11.307	0.251	0.251	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.051	-0.025	9.689	-0.256	-0.256	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.827	-0.884	11.186	0.694	0.694	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.780	-0.842	5.891	0.855	0.855	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.872	-0.964	7.659	0.605	0.605	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.037	0.006	10.045	-0.147	-0.147	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.097	-0.073	13.191	-0.051	-0.051	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.000	0.022	11.096	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.010	-0.028	9.718	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.007	0.011	10.256	0.111	0.111	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.022	0.018	9.186	0.007	0.007	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.056	-0.033	10.878	-0.145	-0.145	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.922	0.948	13.246	-0.657	-0.657	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.070	-0.034	15.054	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.012	-0.036	13.142	0.005	0.005	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.875	0.957	13.543	-1.101	-1.101	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.072	0.034	16.650	-0.077	-0.077	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.009	0.007	18.616	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.723	-0.852	19.355	0.502	0.502	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.036	-0.017	14.788	-0.048	-0.048	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.056	-0.025	18.862	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.028	-0.004	21.100	-0.035	-0.035	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.062	-0.031	20.857	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.003	-0.016	22.205	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.092	-0.034	17.951	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.081	0.035	20.721	-0.035	-0.035	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.061	-0.013	14.139	0.034	0.034	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.075	0.040	17.371	0.014	0.014	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.076	0.005	13.051	0.062	0.062	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.015	-0.005	14.239	0.119	0.119	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.040	-0.012	13.120	0.034	0.034	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.702	-0.823	10.443	1.363	1.363	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.014	0.005	13.339	0.107	0.107	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.003	0.013	16.574	-0.044	-0.044	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.019	-0.028	13.881	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.000	-0.001	14.348	0.047	0.047	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.031	0.016	16.532	-0.048	-0.048	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.067	-0.039	18.200	-0.063	-0.063	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.006	0.006	13.684	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.031	0.035	17.115	-0.055	-0.055	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.010	0.000	19.513	-0.069	-0.069	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.859	-0.895	15.414	1.063	1.063	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.003	0.003	14.104	-0.046	-0.046	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.019	0.018	18.058	-0.074	-0.074	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.118	-0.074	21.746	-0.055	-0.055	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.019	-0.002	19.347	-0.047	-0.047	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.901	0.950	20.038	-0.459	-0.459	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.036	0.026	16.892	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.015	0.019	19.268	-0.064	-0.064	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.012	-0.014	20.492	-0.063	-0.063	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.025	0.010	19.326	0.049	0.049	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.001	0.014	20.354	-0.048	-0.048	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.050	-0.053	20.090	0.041	0.041	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.842	-0.925	21.334	0.400	0.400	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.039	-0.026	21.785	0.014	0.014	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.043	0.022	23.079	0.003	0.003	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.836	-0.917	24.485	0.435	0.435	0.000	0.000	0.000	0.000
226	A	231	GLN	0	-0.002	0.000	20.294	0.007	0.007	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.015	0.005	23.410	0.009	0.009	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.957	0.991	26.353	-0.327	-0.327	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.051	-0.031	23.517	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.011	0.008	22.136	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.014	-0.007	26.300	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.888	0.960	29.597	-0.357	-0.357	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.026	0.017	26.775	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.009	-0.012	26.157	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.004	0.012	29.559	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.029	-0.027	30.799	0.012	0.012	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.011	-0.015	29.820	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.075	0.045	32.094	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.011	-0.013	34.254	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.946	-0.984	32.615	0.194	0.194	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.015	0.012	27.386	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.019	0.000	31.136	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.902	0.948	33.625	-0.147	-0.147	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.822	0.912	28.471	-0.237	-0.237	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.018	0.018	29.202	0.001	0.001	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.002	-0.004	29.620	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.030	0.016	30.705	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.911	-0.976	32.431	0.124	0.124	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.007	0.013	32.454	0.010	0.010	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.033	0.015	29.392	0.009	0.009	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.953	0.978	31.249	-0.133	-0.133	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.048	-0.046	33.568	0.000	0.000	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.046	0.038	27.846	0.009	0.009	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.042	0.026	28.680	0.008	0.008	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.052	-0.020	31.775	0.006	0.006	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.056	-0.044	34.610	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.026	-0.001	29.764	0.001	0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.069	-0.029	34.096	0.005	0.005	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.013	0.007	35.599	0.014	0.014	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.045	0.010	32.625	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.026	0.017	35.349	0.001	0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.844	0.901	30.709	-0.309	-0.309	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.035	-0.005	32.652	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.001	0.006	33.302	0.021	0.021	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.071	0.022	26.672	0.001	0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.028	0.021	31.629	0.009	0.009	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.089	-0.052	33.937	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.021	0.001	28.853	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.024	-0.008	25.246	0.012	0.012	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.007	-0.001	29.439	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.025	-0.017	30.673	0.009	0.009	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.009	0.008	27.505	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.008	-0.016	27.309	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.028	0.002	29.554	0.019	0.019	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.016	0.010	29.324	0.007	0.007	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.052	0.031	25.501	0.020	0.020	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.032	-0.018	26.978	0.031	0.031	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.819	-0.896	28.933	0.316	0.316	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.023	0.015	22.131	0.005	0.005	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.019	-0.008	23.183	0.027	0.027	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.829	-0.901	25.188	0.348	0.348	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.837	0.914	25.060	-0.320	-0.320	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.014	0.000	20.374	0.023	0.023	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.065	-0.025	21.520	0.037	0.037	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.023	0.022	23.827	-0.035	-0.035	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.018	-0.005	23.996	0.028	0.028	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.823	-0.909	24.682	0.276	0.276	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.065	0.019	20.681	0.000	0.000	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.922	-0.953	22.213	0.250	0.250	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.819	0.910	24.690	-0.243	-0.243	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.701	0.851	18.848	-0.546	-0.546	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.008	0.014	20.937	-0.018	-0.018	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.060	0.009	18.724	0.049	0.049	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.059	0.022	14.988	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.012	0.002	17.087	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.001	-0.004	19.487	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.015	-0.013	19.545	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.012	-0.002	17.130	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.035	0.037	21.304	-0.027	-0.027	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.105	-0.049	24.384	-0.023	-0.023	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.026	-0.003	26.283	0.003	0.003	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.097	-0.064	22.322	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.020	0.003	20.871	0.027	0.027	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.025	-0.001	25.128	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.083	-0.032	24.119	-0.038	-0.038	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.053	-0.049	20.257	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.094	-0.059	22.830	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.813	-0.907	23.321	0.107	0.107	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.087	-0.040	22.989	0.016	0.016	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.984	-0.979	23.467	0.096	0.096	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.898	-0.942	20.468	0.121	0.121	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.786	-0.870	18.143	0.408	0.408	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.002	0.017	15.794	0.001	0.001	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.033	-0.031	15.085	0.088	0.088	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.013	-0.020	11.732	-0.036	-0.036	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.891	-0.929	13.776	-0.172	-0.172	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.049	-0.042	14.322	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.015	0.012	7.510	-0.095	-0.095	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.876	-0.907	13.418	-0.358	-0.358	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.046	-0.003	10.197	-0.188	-0.188	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.011	-0.027	12.537	0.020	0.020	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.032	-0.019	8.476	0.048	0.048	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.666	-0.802	9.151	-0.618	-0.618	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.070	-0.021	13.481	0.048	0.048	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.912	0.969	16.494	0.428	0.428	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.898	-0.943	17.053	-0.209	-0.209	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.037	-0.020	17.232	0.009	0.009	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.004	-0.008	19.509	0.011	0.011	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.041	-0.029	18.231	-0.039	-0.039	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.867	-0.933	18.195	-0.425	-0.425	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.858	-0.922	19.650	-0.355	-0.355	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.030	-0.018	13.926	-0.079	-0.079	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.909	0.982	14.651	0.392	0.392	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.032	0.002	16.147	-0.068	-0.068	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.014	-0.002	14.663	-0.033	-0.033	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.048	-0.045	10.617	-0.123	-0.123	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.024	0.001	13.081	-0.106	-0.106	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.869	-0.931	15.615	-0.648	-0.648	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.918	-0.951	11.295	-1.012	-1.012	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.022	-0.002	10.521	-0.105	-0.105	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.029	-0.011	12.714	0.010	0.010	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.049	-0.020	15.737	0.028	0.028	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.027	-0.007	10.499	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.016	-0.005	13.849	0.062	0.062	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.087	-0.048	12.953	-0.041	-0.041	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.936	-0.949	11.315	-0.698	-0.698	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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