FMO DATABASE

FMODB ID: P76KX

Calculation Name: 1ZZ2-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide

ligand 3-letter code: B11

PDB ID: 1ZZ2

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
LigandCharge	B11=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5826621.441269
FMO2-HF: Nuclear repulsion	5685783.333463
FMO2-HF: Total energy	-140838.107806
FMO2-MP2: Total energy	-141249.018073

3D Structure

Snapshot

Ligand structure

B11

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.
-355.952	-383.032	246.136	-79.874	-139.182	0.204

Interactive mode: IFIE and PIEDA for fragment #347(A:362:B11)

Summations of interaction energy for fragment #347(A:362:B11)

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.
-355.952	-383.032	246.136	-79.874	-139.182	-0.204

Interaction energy analysis for fragmet #347(A:362:B11)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.796 / q_NPA : 0.845

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	0.876	0.909	15.193	11.348	11.348	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.072	0.065	17.916	-0.163	-0.163	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.063	0.036	13.017	-0.241	-0.241	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.114	-0.073	13.670	0.671	0.671	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.968	0.977	15.854	10.426	10.426	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.062	0.023	14.944	0.261	0.261	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.974	-0.969	15.904	-12.757	-12.757	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.034	0.003	10.975	0.224	0.224	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.023	0.028	10.074	0.136	0.136	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.934	0.958	13.302	12.288	12.288	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.042	-0.015	11.415	0.047	0.047	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.050	0.025	14.158	0.198	0.198	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.010	-0.001	6.338	-0.719	-0.719	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.934	-0.977	12.817	-12.045	-12.045	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.010	0.003	9.417	-0.561	-0.561	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.017	-0.007	10.794	0.757	0.757	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.911	-0.971	13.230	-10.977	-10.977	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.827	0.891	11.183	14.798	14.798	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.045	-0.030	8.580	-0.310	-0.310	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.005	0.028	11.725	0.519	0.519	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.026	-0.022	12.935	-0.461	-0.461	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.017	0.020	9.579	-0.612	-0.612	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.009	-0.004	10.123	0.776	0.776	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.001	0.005	7.344	-0.943	-0.943	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.001	-0.016	2.757	-2.482	-0.743	0.546	-0.715	-1.571	0.010
26	A	31	GLY	0	0.053	0.036	2.628	0.958	2.970	1.359	-1.322	-2.049	0.006
27	A	32	SER	0	-0.060	-0.031	3.298	-1.394	-1.940	0.055	1.121	-0.630	0.002
28	A	33	GLY	0	0.049	0.028	5.087	-3.894	-3.894	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.000	0.007	6.036	2.531	2.531	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.035	-0.022	2.426	-7.896	-3.607	8.223	-2.550	-9.962	-0.013
31	A	36	GLY	0	0.012	0.015	4.329	1.357	1.551	0.000	-0.034	-0.160	0.000
32	A	37	SER	0	-0.060	-0.025	5.767	-1.304	-1.304	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.004	-0.002	2.375	-5.682	-1.355	3.523	-1.973	-5.878	0.019
34	A	39	CYS	0	-0.034	-0.001	4.699	2.034	2.321	-0.001	-0.016	-0.271	0.000
35	A	40	ALA	0	0.018	0.017	5.362	-1.870	-1.870	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.000	-0.010	7.525	1.352	1.352	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.013	0.020	9.564	-0.706	-0.706	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.713	-0.829	9.711	-14.495	-14.495	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.034	-0.047	11.610	0.475	0.475	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.895	0.957	13.755	12.914	12.914	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.011	-0.015	12.287	0.282	0.282	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.006	0.017	15.032	0.226	0.226	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.004	0.008	11.019	-0.157	-0.157	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.950	0.965	9.024	16.454	16.454	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.003	-0.005	5.711	-0.731	-0.731	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.001	0.000	2.490	-1.027	0.709	2.293	-1.150	-2.879	0.007
47	A	52	VAL	0	0.005	-0.001	2.473	-6.965	-4.778	1.442	-1.363	-2.266	-0.020
48	A	53	LYS	1	0.853	0.904	2.616	46.667	50.228	5.360	-2.181	-6.740	0.017
49	A	54	LYS	1	0.868	0.951	4.188	17.728	18.040	0.012	-0.081	-0.242	0.001
50	A	55	LEU	0	-0.009	-0.012	6.454	-1.359	-1.359	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.004	-0.027	8.625	1.750	1.750	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.938	0.996	10.783	19.306	19.306	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.044	0.034	11.548	0.082	0.082	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.087	0.019	12.608	0.003	0.003	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.010	0.009	14.600	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.017	-0.011	14.107	0.516	0.516	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.104	0.049	15.131	-0.562	-0.562	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.017	0.016	10.621	-0.641	-0.641	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.122	-0.066	10.342	-1.638	-1.638	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.069	0.037	10.861	-0.968	-0.968	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.846	0.932	12.269	15.478	15.478	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.863	0.920	6.346	23.258	23.258	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.014	0.006	8.027	-2.022	-2.022	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.028	0.014	9.619	-0.448	-0.448	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.756	0.845	7.483	22.154	22.154	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.808	-0.898	3.765	-40.681	-40.142	0.019	-0.149	-0.409	-0.001
67	A	72	LEU	0	-0.013	0.002	6.151	-0.400	-0.400	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.883	0.930	7.907	16.203	16.203	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.028	-0.007	7.391	0.464	0.464	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.002	-0.009	2.107	-0.809	-0.872	3.679	-1.171	-2.445	-0.002
71	A	76	LYS	1	0.798	0.882	6.127	15.946	15.946	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.054	-0.025	8.988	0.932	0.932	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.105	-0.025	8.128	0.387	0.387	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.949	0.966	9.927	15.129	15.129	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.106	0.057	11.890	-0.242	-0.242	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.875	-0.934	12.097	-17.618	-17.618	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.009	-0.016	11.388	0.015	0.015	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.042	-0.019	8.587	-2.324	-2.324	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.067	-0.007	2.273	0.575	-1.208	6.786	-1.212	-3.790	0.001
80	A	85	GLY	0	0.085	0.044	6.434	0.403	0.403	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.076	-0.027	2.671	-2.094	-0.847	0.369	-0.546	-1.070	0.005
82	A	87	LEU	0	-0.011	-0.003	4.647	0.519	0.620	-0.001	-0.006	-0.094	0.000
83	A	88	ASP	-1	-0.856	-0.931	5.265	-14.327	-14.327	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.024	-0.003	5.041	-0.805	-0.742	-0.001	-0.007	-0.055	0.000
85	A	90	PHE	0	-0.019	-0.005	7.157	0.901	0.901	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.004	-0.028	10.085	-0.570	-0.570	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.003	-0.002	12.924	0.383	0.383	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.011	0.024	15.770	0.562	0.562	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.947	0.962	17.715	9.783	9.783	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.007	-0.003	20.459	0.195	0.195	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.059	0.035	19.447	-0.436	-0.436	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.923	-0.984	20.826	-10.232	-10.232	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.960	-0.978	21.297	-10.434	-10.434	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.100	-0.032	13.057	-0.584	-0.584	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.021	-0.030	16.954	-0.066	-0.066	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.937	-0.954	12.713	-16.030	-16.030	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.014	-0.005	7.825	0.610	0.610	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.014	0.006	6.758	-1.393	-1.393	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.003	0.007	2.381	-1.472	0.571	2.076	-1.535	-2.585	0.015
100	A	105	VAL	0	0.014	0.012	2.434	-7.772	-5.536	2.284	-1.634	-2.887	-0.007
101	A	106	THR	0	0.006	-0.003	2.260	-1.962	1.015	6.094	-2.067	-7.004	0.013
102	A	107	HIS	0	0.080	0.027	4.113	-1.720	-1.264	0.004	-0.023	-0.436	0.000
103	A	108	LEU	0	-0.042	-0.014	3.016	-7.851	-5.611	0.188	-0.909	-1.520	-0.005
104	A	109	MET	0	-0.004	-0.011	3.943	2.684	2.944	0.000	-0.025	-0.235	0.000
105	A	110	GLY	0	0.023	0.016	4.836	2.536	2.536	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.040	-0.012	6.444	0.772	0.772	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.850	-0.909	4.943	-36.190	-36.190	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.058	0.019	6.965	3.355	3.355	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.016	0.000	7.391	4.773	4.773	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.025	-0.021	6.911	2.928	2.928	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.040	0.030	10.651	1.866	1.866	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.015	0.001	13.023	1.648	1.648	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.878	0.945	12.454	18.854	18.854	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.092	-0.044	14.087	1.143	1.143	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.010	-0.001	16.203	0.594	0.594	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.945	0.981	18.564	11.484	11.484	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.016	0.006	16.189	0.430	0.430	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.018	0.001	20.708	0.686	0.686	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.761	-0.895	22.481	-13.058	-13.058	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.859	-0.949	23.442	-12.962	-12.962	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.052	0.029	19.142	-0.474	-0.474	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.018	-0.007	18.833	-0.921	-0.921	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.012	0.005	19.180	-0.680	-0.680	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.082	0.051	16.711	-0.547	-0.547	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.015	-0.011	14.482	-0.828	-0.828	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.017	-0.024	15.343	-1.283	-1.283	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.031	-0.029	16.925	-0.787	-0.787	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.050	0.029	14.278	-0.601	-0.601	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.044	-0.008	11.853	-0.988	-0.988	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.024	-0.021	14.079	-0.522	-0.522	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.843	0.934	16.682	15.794	15.794	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.026	0.009	14.287	0.318	0.318	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.039	-0.039	10.779	-0.345	-0.345	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.872	0.929	14.325	14.198	14.198	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.059	0.039	12.243	0.563	0.563	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.016	0.016	10.479	0.424	0.424	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.095	-0.056	12.038	1.457	1.457	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.052	-0.008	15.522	1.012	1.012	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.004	0.004	15.029	0.780	0.780	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.972	-0.998	16.396	-15.698	-15.698	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.015	0.007	10.348	-0.758	-0.758	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.042	-0.028	9.574	0.219	0.219	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.086	-0.029	3.016	5.761	6.383	0.015	-0.118	-0.518	0.000
144	A	149	ARG	1	0.899	0.923	5.415	21.917	21.917	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.764	-0.873	1.624	-86.738	-90.402	18.818	-9.274	-5.880	-0.093
146	A	151	LEU	0	0.013	0.025	4.111	-8.700	-8.579	0.000	-0.068	-0.053	0.000
147	A	152	LYS	1	0.818	0.854	2.485	65.127	66.268	0.295	-0.308	-1.128	0.001
148	A	153	PRO	0	0.082	0.040	6.502	-4.733	-4.733	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.006	-0.004	3.404	-0.253	0.288	0.009	-0.100	-0.450	0.000
150	A	155	ASN	0	-0.057	-0.037	2.011	-47.030	-42.975	11.037	-6.502	-8.589	-0.067
151	A	156	LEU	0	-0.011	-0.004	3.641	5.131	5.376	0.005	0.012	-0.261	0.000
152	A	157	ALA	0	0.000	0.005	4.582	1.133	1.321	0.000	-0.020	-0.167	0.000
153	A	158	VAL	0	-0.008	-0.006	6.156	2.222	2.222	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.013	-0.011	8.684	-0.199	-0.199	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.953	-1.000	10.318	-15.918	-15.918	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.934	-0.935	13.457	-14.150	-14.150	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.113	-0.088	13.442	0.087	0.087	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.841	-0.886	12.368	-17.005	-17.005	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.042	-0.046	10.125	-1.681	-1.681	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.877	0.945	6.616	24.103	24.103	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.028	-0.015	7.793	-3.664	-3.664	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.002	-0.010	2.538	-2.510	0.855	7.066	-1.856	-8.575	0.008
163	A	168	ASP	-1	-0.812	-0.914	1.767	-127.268	-121.396	15.929	-10.726	-11.075	-0.124
164	A	169	PHE	0	0.090	0.048	3.611	-1.240	-0.198	0.050	-0.273	-0.819	-0.001
165	A	170	GLY	0	0.043	0.016	6.082	1.099	1.099	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.065	-0.035	2.600	-0.573	1.283	2.306	-1.114	-3.048	0.010
167	A	172	ALA	0	-0.019	-0.012	2.938	-6.374	1.096	0.690	-5.499	-2.661	-0.010
168	A	173	ARG	1	0.801	0.859	3.157	36.450	37.236	0.109	-0.040	-0.856	0.000
169	A	174	HIS	0	-0.007	0.019	1.602	5.438	-68.442	142.896	-38.418	-30.598	0.034
170	A	175	THR	0	-0.039	-0.045	3.023	3.683	-8.910	-0.331	16.557	-3.633	0.005
171	A	176	ASP	-1	-0.838	-0.901	3.857	-35.738	-34.388	0.046	-0.406	-0.990	0.002
172	A	177	ASP	-1	-0.788	-0.849	2.230	-77.849	-74.217	2.887	-2.112	-4.407	-0.017
173	A	178	GLU	-1	-0.826	-0.882	4.128	-24.662	-24.423	0.001	-0.046	-0.194	0.000
174	A	179	MET	0	-0.014	-0.004	7.201	4.310	4.310	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.054	-0.037	8.029	2.696	2.696	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.058	0.048	7.185	2.378	2.378	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.044	-0.032	8.148	-1.270	-1.270	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.049	-0.049	10.003	2.316	2.316	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.013	0.015	8.725	-0.254	-0.254	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.010	0.004	3.787	-0.456	-0.338	-0.001	-0.015	-0.102	0.000
181	A	186	ARG	1	0.882	0.948	6.597	22.311	22.311	0.000	0.000	0.000	0.000
182	A	187	TRP	0	0.021	0.048	9.940	1.066	1.066	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.023	-0.030	8.324	0.449	0.449	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.865	0.932	7.417	27.889	27.889	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.036	0.024	10.476	1.483	1.483	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.026	0.012	13.604	-0.139	-0.139	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.761	-0.876	15.280	-16.345	-16.345	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.017	-0.014	10.365	0.026	0.026	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.088	-0.030	11.665	0.208	0.208	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.020	-0.010	14.900	0.618	0.618	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.067	-0.023	15.930	-0.089	-0.089	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.015	0.000	17.355	0.772	0.772	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.001	-0.011	17.350	-0.799	-0.799	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.056	-0.027	17.003	0.436	0.436	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.057	0.048	10.282	-0.239	-0.239	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.088	0.024	16.451	-0.130	-0.130	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.053	-0.011	13.798	-0.375	-0.375	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.001	0.011	13.717	-0.868	-0.868	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.044	-0.018	10.691	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.685	-0.829	9.312	-27.434	-27.434	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.004	0.006	11.545	-0.636	-0.636	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.002	0.010	13.260	0.868	0.868	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.010	-0.027	9.864	0.057	0.057	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.009	0.005	11.858	-0.471	-0.471	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.049	0.026	13.994	0.601	0.601	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.086	-0.039	12.953	0.884	0.884	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.006	0.006	9.999	0.148	0.148	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.007	0.016	14.087	0.693	0.693	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.008	-0.002	17.434	0.832	0.832	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.895	-0.914	13.401	-22.301	-22.301	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.035	-0.018	14.233	0.668	0.668	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.023	0.007	17.856	0.858	0.858	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.078	-0.046	21.064	0.887	0.887	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.005	0.006	19.353	0.535	0.535	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.891	0.938	19.301	13.902	13.902	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.053	0.030	14.843	0.167	0.167	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.002	0.011	16.811	1.003	1.003	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.012	-0.019	15.790	1.112	1.112	0.000	0.000	0.000	0.000
219	A	224	PRO	0	-0.024	-0.010	16.386	-0.780	-0.780	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.002	0.001	16.591	0.844	0.844	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.046	-0.039	16.390	-0.842	-0.842	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.876	-0.950	16.472	-14.830	-14.830	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.079	0.010	12.016	0.587	0.587	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.002	0.016	16.555	0.249	0.249	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.887	-0.927	19.794	-13.245	-13.245	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.048	-0.029	12.825	0.231	0.231	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.006	-0.003	17.436	0.124	0.124	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.918	0.971	19.711	12.043	12.043	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.025	-0.014	19.672	0.513	0.513	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.005	0.003	16.214	0.250	0.250	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.006	-0.007	20.753	0.384	0.384	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.945	0.995	23.516	12.831	12.831	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.043	-0.021	21.724	0.469	0.469	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.010	-0.004	21.696	0.345	0.345	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.057	-0.016	24.830	0.343	0.343	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.017	-0.004	26.390	-0.321	-0.321	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.003	0.007	25.608	0.065	0.065	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.039	0.027	27.961	0.344	0.344	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.023	-0.010	30.725	-0.112	-0.112	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.907	-0.959	29.807	-9.729	-9.729	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.063	0.033	23.985	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.008	-0.012	27.738	-0.115	-0.115	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.921	0.967	29.579	8.748	8.748	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.766	0.855	25.603	11.406	11.406	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.008	0.028	25.103	-0.312	-0.312	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.050	0.012	27.243	0.284	0.284	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.011	0.010	26.370	0.429	0.429	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.844	-0.941	28.469	-8.632	-8.632	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.024	-0.009	27.906	-0.096	-0.096	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.003	0.004	25.152	-0.138	-0.138	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.887	0.942	26.456	9.107	9.107	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.045	0.022	28.778	-0.085	-0.085	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.017	-0.007	22.275	-0.112	-0.112	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.041	0.014	23.648	-0.105	-0.105	0.000	0.000	0.000	0.000
255	A	260	GLN	0	0.009	0.001	25.963	-0.067	-0.067	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.040	-0.019	28.624	0.203	0.203	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.043	-0.005	22.791	0.033	0.033	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.017	-0.018	25.932	-0.355	-0.355	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.026	-0.015	27.888	0.526	0.526	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.050	-0.001	26.216	0.081	0.081	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.011	0.003	29.703	0.036	0.036	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.898	0.946	28.244	10.306	10.306	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.009	0.003	26.713	0.166	0.166	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.037	-0.025	29.112	-0.067	-0.067	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.084	0.022	22.582	-0.087	-0.087	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.064	0.032	27.429	-0.271	-0.271	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.045	-0.021	29.913	0.031	0.031	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.049	-0.024	23.670	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	274	PHE	0	0.006	0.010	21.519	-0.436	-0.436	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.012	-0.007	26.765	0.111	0.111	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.028	-0.005	29.381	0.155	0.155	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.019	0.005	25.991	0.016	0.016	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.029	0.020	27.100	0.660	0.660	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.045	0.006	28.265	-0.295	-0.295	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.014	0.003	28.540	-0.113	-0.113	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.043	0.028	24.166	-0.293	-0.293	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.007	-0.006	24.647	-0.485	-0.485	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.791	-0.862	25.985	-11.205	-11.205	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.002	-0.002	21.601	-0.174	-0.174	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.003	-0.016	19.735	-0.486	-0.486	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.980	-0.991	21.977	-11.350	-11.350	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.847	0.919	24.068	11.298	11.298	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.020	0.006	18.395	-0.374	-0.374	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.035	-0.015	17.178	-0.463	-0.463	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.002	0.006	20.187	0.645	0.645	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.001	-0.024	20.716	-0.527	-0.527	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.830	-0.919	21.129	-12.045	-12.045	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.038	0.016	18.335	0.155	0.155	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.848	-0.897	20.287	-12.354	-12.354	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.748	0.868	23.155	10.897	10.897	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.735	0.881	15.881	16.161	16.161	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.017	0.015	20.823	0.127	0.127	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.040	-0.001	19.417	-0.787	-0.787	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.065	0.028	16.800	0.266	0.266	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.015	0.000	18.901	0.260	0.260	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.001	0.003	22.088	0.198	0.198	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.009	-0.016	20.536	0.388	0.388	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.009	-0.002	20.125	0.234	0.234	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.035	0.038	23.471	0.292	0.292	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.108	-0.067	25.476	0.347	0.347	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.030	0.000	27.223	-0.103	-0.103	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.093	-0.071	21.955	-0.066	-0.066	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.005	-0.010	20.608	-0.411	-0.411	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.002	0.009	25.522	0.003	0.003	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.042	-0.029	26.966	0.511	0.511	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.054	-0.042	21.875	-0.223	-0.223	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.109	-0.052	23.971	0.231	0.231	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.819	-0.915	24.847	-10.750	-10.750	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.082	-0.032	25.256	-0.416	-0.416	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.967	-0.975	27.033	-10.308	-10.308	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.914	-0.956	21.511	-13.653	-13.653	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.786	-0.858	21.156	-14.225	-14.225	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.010	0.020	18.670	0.166	0.166	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.018	-0.019	19.124	-0.755	-0.755	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.007	-0.020	15.682	0.158	0.158	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.908	-0.932	17.271	-12.716	-12.716	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.030	-0.030	17.813	-0.594	-0.594	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.022	0.012	12.196	-0.192	-0.192	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.854	-0.909	17.047	-13.190	-13.190	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.035	0.004	13.734	-1.089	-1.089	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.054	-0.036	16.777	-0.018	-0.018	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.016	-0.012	12.382	0.545	0.545	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.666	-0.816	11.319	-19.717	-19.717	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.100	-0.016	15.312	0.135	0.135	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.946	0.975	17.733	12.913	12.913	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.899	-0.940	17.904	-13.632	-13.632	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.014	-0.014	19.097	0.491	0.491	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.002	-0.008	19.668	-0.423	-0.423	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.019	-0.009	17.748	-0.382	-0.382	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.874	-0.943	19.206	-11.801	-11.801	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.871	-0.925	21.231	-11.108	-11.108	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.023	-0.022	15.757	-0.474	-0.474	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.919	0.965	16.879	12.431	12.431	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.036	0.014	17.172	-0.022	-0.022	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.002	0.008	17.022	-0.043	-0.043	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.040	-0.025	11.775	-0.695	-0.695	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.023	0.000	13.490	-0.162	-0.162	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.855	-0.927	15.458	-11.539	-11.539	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.915	-0.941	11.967	-14.483	-14.483	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.054	-0.029	10.484	-0.238	-0.238	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.046	-0.021	12.126	0.180	0.180	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.049	-0.021	15.217	0.134	0.134	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.041	-0.011	8.739	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.018	-0.001	12.490	0.519	0.519	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.092	-0.044	10.859	-0.407	-0.407	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.905	-0.947	10.025	-13.209	-13.209	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #347(A:362:B11)