FMO DATABASE

FMODB ID: P2LRP

Calculation Name: 3FMM-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 6-(2,4-difluorophenoxy)-n-[(1r)-1-methyl-2-(methylsulfonyl)ethyl]-1h-pyrazolo[3,4-d]pyrimidin-3-amine

ligand 3-letter code: XI2

PDB ID: 3FMM

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-08

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. 1.20170327

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandResidueName	XI2
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5754845.606818
FMO2-HF: Nuclear repulsion	5614219.561861
FMO2-HF: Total energy	-140626.044957
FMO2-MP2: Total energy	-141035.572267

3D Structure

Snapshot

Ligand structure

XI2

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.
-131.837	-101.872	87.384	-39.730	-77.618	0.045

Interactive mode: IFIE and PIEDA for fragment #347(A:361:XI2)

Summations of interaction energy for fragment #347(A:361:XI2)

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.
-131.837	-101.872	87.384	-39.73	-77.618	-0.045

Interaction energy analysis for fragmet #347(A:361:XI2)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.019

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	0.850	0.901	15.266	-0.129	-0.129	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.080	0.060	18.350	0.026	0.026	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.018	0.013	13.068	-0.035	-0.035	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.036	-0.030	14.312	0.011	0.011	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.948	0.972	16.001	-0.611	-0.611	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.059	0.026	14.760	-0.112	-0.112	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.989	-0.976	15.816	1.294	1.294	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.001	-0.006	11.012	0.012	0.012	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.025	0.015	9.423	-0.241	-0.241	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.935	0.954	13.379	-1.576	-1.576	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.005	0.026	12.834	-0.194	-0.194	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.030	-0.005	15.340	0.052	0.052	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.049	-0.036	6.425	-0.141	-0.141	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.910	-0.964	13.101	0.514	0.514	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.010	0.005	9.777	0.014	0.014	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.033	-0.011	11.136	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.867	-0.952	13.583	0.155	0.155	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.773	0.877	12.047	0.396	0.396	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.045	-0.033	9.034	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.023	0.010	12.167	0.190	0.190	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.025	-0.021	12.232	0.013	0.013	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.002	0.010	9.722	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.019	-0.012	7.720	0.140	0.140	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.015	0.005	6.908	0.324	0.324	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.003	0.006	2.606	-3.249	-1.184	1.640	-0.956	-2.749	0.010
26	A	31	GLY	0	0.058	0.007	3.480	0.514	1.735	0.149	-0.372	-0.998	0.002
27	A	32	SER	0	-0.066	-0.025	3.780	-4.120	-3.741	0.036	-0.130	-0.285	0.002
28	A	33	GLY	0	0.002	0.004	7.036	-1.219	-1.219	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.025	-0.010	6.096	-0.415	-0.415	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.005	-0.010	2.505	-14.527	-8.427	8.957	-3.561	-11.497	-0.012
31	A	36	GLY	0	-0.015	0.010	4.767	1.795	1.932	-0.001	-0.015	-0.122	0.000
32	A	37	SER	0	-0.054	-0.039	7.211	0.322	0.322	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.034	0.011	2.670	-4.899	-1.382	0.944	-1.416	-3.045	0.014
34	A	39	CYS	0	-0.058	-0.009	5.029	-0.559	-0.368	-0.001	-0.011	-0.179	0.000
35	A	40	ALA	0	0.037	0.037	4.309	-0.482	-0.330	-0.001	-0.014	-0.136	0.000
36	A	41	ALA	0	0.012	-0.001	6.199	0.313	0.313	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.010	-0.003	9.362	-0.483	-0.483	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.703	-0.804	10.178	-0.373	-0.373	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.041	-0.041	12.144	-0.083	-0.083	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.877	0.937	14.507	0.186	0.186	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.021	-0.012	12.143	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.014	0.008	14.513	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.010	0.014	8.980	-0.145	-0.145	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.948	0.974	7.812	2.398	2.398	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.010	-0.002	5.417	-0.526	-0.526	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.007	-0.008	2.732	-2.127	0.423	2.267	-1.376	-3.440	0.010
47	A	52	VAL	0	-0.004	-0.007	2.682	-6.242	-3.699	0.692	-1.247	-1.987	-0.012
48	A	53	LYS	1	0.856	0.905	2.379	-7.997	-4.010	3.879	-2.424	-5.441	0.020
49	A	54	LYS	1	0.882	0.957	4.055	-3.305	-2.954	0.008	-0.075	-0.283	0.001
50	A	55	LEU	0	-0.008	-0.008	7.266	0.493	0.493	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.029	-0.020	9.625	-0.331	-0.331	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.907	0.950	12.613	-1.281	-1.281	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.061	0.042	12.427	-0.039	-0.039	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.051	0.010	14.035	-0.096	-0.096	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.004	0.007	17.239	-0.130	-0.130	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.002	-0.038	19.682	-0.067	-0.067	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.083	0.034	19.843	0.028	0.028	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.020	0.016	17.946	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	64	HIS	0	0.000	0.022	15.579	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.053	0.036	14.939	0.049	0.049	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.858	0.939	15.391	-0.191	-0.191	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.928	0.966	9.450	-1.600	-1.600	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.028	-0.020	10.816	0.065	0.065	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.023	0.020	10.425	-0.072	-0.072	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.797	0.856	11.219	-0.278	-0.278	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.817	-0.884	5.063	1.635	1.757	-0.001	-0.004	-0.117	0.000
67	A	72	LEU	0	-0.016	0.000	6.754	-0.341	-0.341	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.868	0.923	8.259	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.037	-0.009	7.982	-0.096	-0.096	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.008	-0.017	2.374	-2.102	-0.989	1.433	-0.597	-1.949	-0.005
71	A	76	LYS	1	0.776	0.856	5.854	0.120	0.120	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.053	-0.020	8.938	-0.053	-0.053	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.077	-0.016	7.539	0.006	0.006	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.949	0.968	8.916	0.533	0.533	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.099	0.048	10.809	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.827	-0.896	11.027	-1.718	-1.718	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.016	-0.010	10.576	-0.119	-0.119	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.036	-0.015	7.847	-0.095	-0.095	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.047	-0.016	2.637	-2.003	-0.402	1.051	-0.509	-2.144	0.001
80	A	85	GLY	0	0.094	0.046	5.413	0.056	0.056	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.074	-0.032	2.733	-1.214	-0.138	0.361	-0.432	-1.006	0.004
82	A	87	LEU	0	-0.005	-0.001	5.055	-0.242	-0.121	-0.001	-0.003	-0.117	0.000
83	A	88	ASP	-1	-0.845	-0.914	5.540	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.022	0.005	5.189	0.331	0.389	-0.001	-0.003	-0.054	0.000
85	A	90	PHE	0	-0.004	0.000	7.261	-0.082	-0.082	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.011	-0.013	10.217	0.151	0.151	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.005	-0.002	13.053	-0.078	-0.078	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.039	0.001	15.902	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.939	0.957	18.032	-0.300	-0.300	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.013	0.008	20.809	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.076	0.036	19.657	0.046	0.046	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.929	-0.988	20.871	0.296	0.296	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.922	-0.947	20.935	0.390	0.390	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.109	-0.035	13.032	0.072	0.072	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.016	-0.034	16.719	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.920	-0.945	12.475	1.270	1.270	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.006	-0.011	7.657	-0.148	-0.148	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.013	0.009	6.812	0.467	0.467	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.016	0.004	2.363	-2.284	-0.693	2.117	-1.352	-2.355	0.013
100	A	105	VAL	0	0.016	0.017	2.395	-6.542	-4.267	2.414	-1.715	-2.974	-0.015
101	A	106	THR	0	0.010	0.003	2.307	-3.597	0.290	5.692	-2.300	-7.279	0.007
102	A	107	HIS	0	0.104	0.040	4.127	-0.911	-0.108	0.004	-0.337	-0.470	-0.001
103	A	108	LEU	0	-0.058	-0.020	1.780	-17.648	-19.422	14.373	-5.443	-7.156	-0.040
104	A	109	MET	0	0.004	-0.005	1.754	-5.757	-18.616	26.882	-7.913	-6.110	0.039
105	A	110	GLY	0	0.043	0.021	1.858	-26.240	-26.172	9.980	-4.369	-5.679	-0.065
106	A	111	ALA	0	-0.024	-0.015	2.488	-2.664	0.328	1.191	-1.658	-2.526	-0.013
107	A	112	ASP	-1	-0.819	-0.888	2.529	-7.587	-6.157	0.685	-0.271	-1.843	-0.011
108	A	113	LEU	0	0.063	0.021	3.976	1.510	1.676	0.009	-0.026	-0.148	0.000
109	A	114	ASN	0	-0.001	-0.001	7.188	0.653	0.653	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.029	-0.014	4.699	1.150	1.225	-0.001	-0.001	-0.074	0.000
111	A	116	ILE	0	-0.028	-0.007	7.347	0.524	0.524	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.023	0.008	10.068	0.380	0.380	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.883	0.957	11.621	1.262	1.262	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.064	-0.037	14.060	0.115	0.115	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.045	-0.015	16.342	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.928	0.965	17.881	0.399	0.399	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.033	0.028	14.064	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.036	-0.026	18.755	0.097	0.097	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.763	-0.897	20.057	-0.763	-0.763	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.847	-0.912	21.050	-1.013	-1.013	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.073	0.041	15.944	0.020	0.020	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.044	-0.022	16.390	-0.144	-0.144	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.002	0.008	17.676	-0.077	-0.077	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.069	0.043	14.379	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.007	-0.010	10.878	-0.115	-0.115	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.021	-0.028	14.010	-0.062	-0.062	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.017	-0.015	16.338	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.016	0.005	12.629	-0.104	-0.104	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.035	-0.011	11.977	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.003	-0.007	14.205	0.094	0.094	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.815	0.913	16.027	1.354	1.354	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.013	0.002	13.805	0.051	0.051	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.039	-0.037	14.180	0.087	0.087	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.860	0.928	15.885	0.811	0.811	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.044	0.036	11.942	0.058	0.058	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.023	0.012	10.728	0.090	0.090	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.101	-0.077	14.355	0.107	0.107	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.074	-0.027	17.553	0.081	0.081	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.024	0.016	15.229	0.048	0.048	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.936	-0.970	17.300	-0.319	-0.319	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.055	-0.011	12.045	0.064	0.064	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.037	-0.029	15.513	-0.036	-0.036	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.022	-0.025	8.900	0.194	0.194	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.917	0.937	12.750	0.309	0.309	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.772	-0.862	12.312	0.153	0.153	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.052	0.053	11.101	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.896	0.933	9.974	0.133	0.133	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.072	0.039	9.346	-0.285	-0.285	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.006	-0.008	6.073	-0.585	-0.585	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.050	-0.023	4.928	-0.919	-0.848	-0.001	-0.006	-0.064	0.000
151	A	156	LEU	0	0.024	0.024	6.226	0.160	0.160	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.012	0.003	2.726	-1.814	-1.076	0.407	-0.226	-0.920	0.001
153	A	158	VAL	0	-0.008	-0.011	3.808	1.872	2.083	0.003	0.017	-0.231	0.000
154	A	159	ASN	0	-0.058	-0.028	5.426	-2.128	-2.128	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.920	-0.981	7.780	-3.785	-3.785	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.892	-0.926	10.591	-1.729	-1.729	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.100	-0.066	10.643	0.308	0.308	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.854	-0.901	10.747	-2.236	-2.236	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.030	-0.019	8.100	-0.744	-0.744	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.861	0.918	5.502	3.581	3.581	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.015	-0.008	6.787	-0.509	-0.509	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.010	-0.002	2.307	-3.753	-0.851	2.219	-0.980	-4.141	0.005
163	A	168	ASP	-1	-0.941	-0.968	4.373	2.215	2.320	-0.001	-0.005	-0.099	0.000
164	A	169	PHE	0	-0.017	-0.002	5.863	0.356	0.356	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.033	0.015	8.766	0.034	0.034	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.053	-0.030	7.649	0.178	0.178	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.006	-0.003	10.975	0.066	0.066	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.680	0.803	13.054	0.289	0.289	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.046	-0.005	11.759	-0.182	-0.182	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.057	-0.022	16.228	-0.102	-0.102	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.876	-0.950	19.791	0.309	0.309	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.963	-0.964	21.923	0.579	0.579	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.800	-0.895	16.388	1.003	1.003	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.060	0.009	18.275	-0.086	-0.086	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.031	-0.021	20.318	-0.100	-0.100	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.022	0.015	22.006	0.033	0.033	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.009	-0.002	20.969	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.013	0.017	17.369	0.034	0.034	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.069	0.019	13.629	-0.053	-0.053	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.077	-0.082	13.647	-0.154	-0.154	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.874	0.912	15.356	-0.129	-0.129	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.032	0.011	16.550	-0.061	-0.061	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.071	-0.070	14.131	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.877	0.941	16.906	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.066	0.032	19.718	0.009	0.009	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.013	0.010	22.885	0.044	0.044	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.753	-0.868	24.742	-0.207	-0.207	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.011	0.004	19.249	0.029	0.029	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.070	-0.015	23.272	0.043	0.043	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.007	-0.015	24.310	0.041	0.041	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.046	-0.013	24.830	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.004	-0.009	27.147	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.019	-0.022	27.754	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.005	0.010	23.854	0.018	0.018	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.027	0.029	19.239	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.075	0.039	22.674	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.075	0.012	19.556	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.020	0.003	19.994	-0.047	-0.047	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.050	-0.021	18.533	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.703	-0.837	16.036	-0.636	-0.636	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.026	-0.006	18.278	-0.084	-0.084	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.011	0.000	20.641	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.014	-0.022	15.904	0.004	0.004	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.027	0.017	16.124	-0.069	-0.069	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.036	0.023	17.539	-0.043	-0.043	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.073	-0.037	17.921	0.034	0.034	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.004	0.006	12.588	0.006	0.006	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.020	0.021	15.927	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.002	-0.009	18.325	0.015	0.015	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.834	-0.877	15.019	-0.686	-0.686	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.006	-0.004	13.252	0.001	0.001	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.024	0.021	17.239	0.039	0.039	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.084	-0.051	20.623	0.072	0.072	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.002	0.008	18.337	0.061	0.061	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.860	0.921	19.067	0.366	0.366	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.040	0.030	17.466	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.017	0.021	19.274	0.044	0.044	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.014	-0.016	20.991	0.043	0.043	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.016	0.014	20.853	0.020	0.020	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.000	-0.002	21.908	0.035	0.035	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.034	-0.053	23.062	0.030	0.030	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.851	-0.919	25.199	0.133	0.133	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.058	0.020	24.200	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.015	-0.002	26.594	-0.035	-0.035	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.855	-0.923	27.399	-0.031	-0.031	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.045	-0.005	21.067	0.012	0.012	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.015	0.001	26.149	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.950	0.973	28.630	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.018	0.003	25.367	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.001	0.002	24.151	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.018	-0.021	27.819	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.949	0.989	31.346	0.133	0.133	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.001	0.006	26.747	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.016	-0.021	28.204	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.002	0.017	31.337	0.001	0.001	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.006	-0.001	33.620	0.000	0.000	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.006	0.003	34.250	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.047	0.032	36.188	0.009	0.009	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.010	-0.019	38.970	0.003	0.003	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.926	-0.964	37.747	-0.157	-0.157	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.054	0.026	31.894	0.004	0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.032	0.008	35.436	0.007	0.007	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.913	0.952	37.414	0.108	0.108	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.765	0.855	33.172	0.183	0.183	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.044	0.010	32.579	0.001	0.001	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.043	0.016	32.207	0.006	0.006	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.014	0.003	32.094	0.014	0.014	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.909	-0.967	34.171	0.010	0.010	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.012	0.005	35.244	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.025	0.014	32.685	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.896	0.949	34.708	0.024	0.024	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.018	-0.011	37.131	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.058	0.034	33.313	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.023	0.023	32.999	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.041	-0.032	36.939	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.098	-0.045	39.061	0.002	0.002	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.044	-0.015	34.819	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.011	-0.012	39.264	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.005	-0.005	39.149	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.016	-0.010	34.532	0.003	0.003	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.007	0.009	37.709	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.865	0.927	32.270	0.263	0.263	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.030	-0.002	32.619	0.006	0.006	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.001	-0.005	33.938	-0.029	-0.029	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.100	0.029	27.173	0.008	0.008	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.048	0.032	30.433	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.049	-0.031	32.705	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.063	-0.013	27.728	0.013	0.013	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.028	-0.017	23.929	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.028	0.013	28.347	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.052	-0.027	29.276	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.016	0.003	26.325	-0.022	-0.022	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.040	0.018	26.541	0.070	0.070	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.039	0.005	28.305	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.008	0.005	28.221	0.012	0.012	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.052	0.028	24.306	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.043	-0.022	25.908	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.812	-0.893	28.311	-0.389	-0.389	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.014	0.008	22.707	0.015	0.015	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.020	-0.018	22.009	0.008	0.008	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.919	-0.959	25.531	-0.292	-0.292	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.874	0.945	27.929	0.398	0.398	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.007	0.015	21.557	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.048	-0.013	22.399	0.018	0.018	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.007	0.013	26.038	0.040	0.040	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.006	0.002	28.199	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.856	-0.927	29.649	-0.186	-0.186	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.041	0.015	26.160	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.811	-0.883	27.737	-0.226	-0.226	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.795	0.884	30.142	0.189	0.189	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.673	0.819	24.146	0.307	0.307	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.009	0.019	24.858	0.008	0.008	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.065	0.014	24.136	-0.031	-0.031	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.061	0.019	20.068	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.024	0.005	22.064	-0.021	-0.021	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.011	-0.007	24.266	0.003	0.003	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.015	-0.015	23.029	0.010	0.010	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.020	-0.005	20.111	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.030	0.033	23.950	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.107	-0.058	26.077	0.016	0.016	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.030	-0.001	26.965	-0.030	-0.030	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.098	-0.073	21.256	-0.022	-0.022	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.008	-0.002	20.041	-0.047	-0.047	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.018	-0.001	24.330	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.093	-0.054	23.687	0.022	0.022	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.046	-0.039	20.147	-0.061	-0.061	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.087	-0.046	23.064	0.028	0.028	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.821	-0.916	24.365	-0.644	-0.644	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.084	-0.036	24.919	-0.029	-0.029	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.980	-0.981	26.028	-0.513	-0.513	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.895	-0.937	21.106	-0.970	-0.970	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.800	-0.887	20.642	-0.900	-0.900	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.006	0.023	17.643	0.069	0.069	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.031	-0.026	18.738	-0.046	-0.046	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.010	-0.016	15.427	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.901	-0.941	17.004	-0.480	-0.480	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.006	-0.022	17.487	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.012	0.006	12.715	0.006	0.006	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.853	-0.887	17.062	-0.107	-0.107	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.037	-0.006	16.494	0.044	0.044	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.045	-0.050	18.193	0.045	0.045	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.037	-0.022	14.108	0.038	0.038	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.698	-0.820	15.621	0.102	0.102	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.066	-0.008	19.577	0.032	0.032	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.943	0.987	20.871	-0.028	-0.028	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.919	-0.957	22.734	0.180	0.180	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.027	-0.023	21.258	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.003	-0.002	23.957	0.033	0.033	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.008	-0.014	20.630	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.865	-0.943	20.841	0.383	0.383	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.886	-0.937	21.927	0.175	0.175	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.013	-0.012	17.740	-0.019	-0.019	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.879	0.967	17.167	-0.449	-0.449	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.030	0.004	17.362	0.008	0.008	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.009	0.008	17.612	-0.022	-0.022	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.037	-0.035	12.049	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.014	-0.003	13.636	0.001	0.001	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.853	-0.922	15.441	0.107	0.107	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.896	-0.923	12.122	-0.128	-0.128	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.033	-0.007	10.372	-0.033	-0.033	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.031	-0.011	12.093	-0.044	-0.044	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.052	-0.040	14.923	-0.048	-0.048	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.055	-0.016	8.474	-0.027	-0.027	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.026	-0.013	12.502	0.024	0.024	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.072	-0.034	11.045	-0.040	-0.040	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.916	-0.947	10.082	-0.723	-0.723	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:XI2)