FMO DATABASE

FMODB ID: XN8QX

Calculation Name: 3ZSH-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 2-(6-chloro-5-{[(2r,5s)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1h-indol-3-yl)-n,n-dimethyl-2-oxoacetamide

ligand 3-letter code: 469

PDB ID: 3ZSH

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	469=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5760543.749237
FMO2-HF: Nuclear repulsion	5619546.542365
FMO2-HF: Total energy	-140997.206872
FMO2-MP2: Total energy	-141407.874018

3D Structure

Snapshot

Ligand structure

469

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.
-243.520	-227.178	106.708	-35.412	-87.640	0.083

Interactive mode: IFIE and PIEDA for fragment #347(A:400:469)

Summations of interaction energy for fragment #347(A:400:469)

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.
-243.52	-227.178	106.708	-35.412	-87.64	-0.083

Interaction energy analysis for fragmet #347(A:400:469)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.917 / q_NPA : 0.991

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	0.854	0.911	15.242	13.342	13.342	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.083	0.048	18.248	0.082	0.082	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.031	0.016	13.134	-0.510	-0.510	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.043	-0.034	13.732	0.755	0.755	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.971	0.977	15.780	11.191	11.191	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.054	0.020	14.456	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.958	-0.969	15.747	-14.717	-14.717	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.047	0.034	11.666	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.028	-0.005	12.322	-1.571	-1.571	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.793	0.900	10.961	21.879	21.879	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.029	-0.027	15.580	-0.711	-0.711	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.009	-0.003	15.530	0.484	0.484	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.049	0.005	6.465	0.055	0.055	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.919	-0.966	12.708	-12.949	-12.949	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.006	0.001	9.575	-0.775	-0.775	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.018	-0.005	10.979	1.191	1.191	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.844	-0.949	13.262	-14.145	-14.145	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.777	0.903	11.947	18.567	18.567	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.034	-0.029	8.977	-0.563	-0.563	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.002	0.008	11.881	0.642	0.642	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.032	-0.024	11.325	-1.191	-1.191	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.019	0.015	9.187	-0.973	-0.973	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.007	-0.008	6.079	1.398	1.398	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.004	0.000	7.342	-2.045	-2.045	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.027	0.012	3.194	-0.899	1.935	0.251	-0.978	-2.107	0.007
26	A	31	GLY	0	-0.006	-0.019	3.217	-7.254	-6.043	0.023	-0.475	-0.759	0.004
27	A	32	SER	0	-0.033	-0.021	5.125	-0.025	0.145	-0.001	-0.004	-0.165	0.000
28	A	33	GLY	0	0.026	0.022	7.584	1.134	1.134	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.002	0.025	5.441	0.220	0.220	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.044	-0.002	1.974	-3.132	-24.660	48.948	-8.571	-18.848	-0.044
31	A	36	GLY	0	-0.040	-0.011	3.946	-1.582	-1.140	0.000	-0.137	-0.306	0.001
32	A	37	SER	0	-0.016	-0.018	6.591	1.022	1.022	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.015	0.007	2.049	-4.774	-2.836	2.803	-1.015	-3.726	-0.009
34	A	39	CYS	0	-0.046	-0.002	5.064	4.104	4.277	-0.001	-0.013	-0.159	0.000
35	A	40	ALA	0	0.024	0.029	4.658	-4.260	-4.015	-0.001	-0.017	-0.228	0.000
36	A	41	ALA	0	-0.015	-0.021	6.780	2.035	2.035	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.004	0.012	9.258	-0.525	-0.525	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.727	-0.842	10.220	-18.646	-18.646	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.034	-0.050	12.089	0.856	0.856	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.880	0.950	14.476	14.352	14.352	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.016	-0.013	12.239	0.584	0.584	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.000	0.024	15.336	0.354	0.354	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.028	0.025	9.943	-0.245	-0.245	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.969	0.988	3.858	20.626	20.841	0.000	-0.018	-0.197	0.000
45	A	50	VAL	0	0.011	0.008	6.036	-0.841	-0.841	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.026	-0.022	1.958	-0.215	-2.146	7.182	-2.210	-3.042	-0.003
47	A	52	VAL	0	0.010	0.003	2.737	-6.353	-3.883	0.653	-1.164	-1.960	-0.013
48	A	53	LYS	1	0.897	0.950	2.726	39.621	42.248	2.264	-1.193	-3.698	0.006
49	A	54	LYS	1	0.922	0.997	4.066	21.898	22.097	0.007	-0.032	-0.174	0.000
50	A	55	LEU	0	-0.004	-0.008	6.460	-0.323	-0.323	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.039	-0.024	9.285	2.105	2.105	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.915	0.950	12.319	15.775	15.775	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.068	0.050	12.182	0.480	0.480	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.085	0.013	13.882	0.260	0.260	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.011	0.008	17.627	0.558	0.558	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.011	-0.019	19.471	0.569	0.569	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.097	0.049	19.621	-0.564	-0.564	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.027	0.014	17.740	-0.469	-0.469	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.057	-0.023	15.187	-0.131	-0.131	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.058	0.039	14.772	-1.007	-1.007	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.804	0.902	15.404	12.897	12.897	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.917	0.941	12.447	17.370	17.370	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.002	0.003	10.418	-1.671	-1.671	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.009	0.013	10.540	-0.882	-0.882	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.802	0.867	11.003	17.558	17.558	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.894	-0.949	5.127	-34.172	-34.058	-0.001	-0.002	-0.112	0.000
67	A	72	LEU	0	-0.016	-0.009	7.052	-1.475	-1.475	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.922	0.960	8.416	15.252	15.252	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.011	0.022	7.908	0.263	0.263	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.020	-0.025	2.671	-2.093	-0.858	0.377	-0.470	-1.142	0.000
71	A	76	LYS	1	0.779	0.870	6.512	16.744	16.744	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.048	-0.026	9.304	0.613	0.613	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.082	-0.024	8.080	1.108	1.108	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.929	0.961	9.387	15.140	15.140	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.102	0.044	11.336	0.223	0.223	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.850	-0.918	10.517	-18.033	-18.033	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.001	0.007	9.721	-0.137	-0.137	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.008	-0.003	8.348	-0.787	-0.787	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.081	-0.037	2.304	-3.018	-1.505	1.754	-0.584	-2.683	-0.004
80	A	85	GLY	0	0.094	0.058	5.433	1.414	1.414	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.080	-0.036	2.766	-5.024	-4.097	0.253	-0.351	-0.828	0.003
82	A	87	LEU	0	-0.003	0.004	5.534	2.004	2.004	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.833	-0.917	6.037	-17.676	-17.676	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.021	0.008	5.683	-2.648	-2.648	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.016	-0.008	7.543	1.730	1.730	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.018	-0.036	10.245	-0.695	-0.695	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.006	0.004	12.995	0.376	0.376	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.025	0.009	15.694	0.717	0.717	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.941	0.968	17.934	11.078	11.078	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.023	-0.009	20.584	0.456	0.456	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.099	0.042	19.735	-0.456	-0.456	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.918	-0.973	21.100	-10.498	-10.498	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.931	-0.955	20.433	-11.538	-11.538	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.087	-0.041	13.129	-0.596	-0.596	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.024	-0.024	17.129	0.325	0.325	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.942	-0.959	12.610	-16.867	-16.867	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.025	0.006	8.004	0.524	0.524	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.007	0.002	6.692	-1.531	-1.531	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.024	0.016	2.500	0.202	1.385	1.892	-1.031	-2.044	0.009
100	A	105	VAL	0	0.015	0.010	2.651	-10.683	-8.123	0.814	-1.370	-2.004	-0.015
101	A	106	THR	0	0.003	-0.010	2.144	-1.935	0.745	5.752	-1.952	-6.481	-0.003
102	A	107	HIS	0	0.108	0.041	4.543	-2.738	-2.283	0.001	-0.040	-0.415	0.000
103	A	108	LEU	0	-0.095	-0.050	2.315	-17.085	-11.382	2.614	-2.657	-5.659	-0.002
104	A	109	MET	0	-0.028	-0.009	1.976	2.321	-1.438	10.773	-2.443	-4.572	0.024
105	A	110	GLY	0	-0.002	-0.007	1.962	-6.800	-8.088	7.852	-1.723	-4.841	0.026
106	A	111	ALA	0	-0.005	-0.001	2.690	-13.857	-8.276	2.606	-1.964	-6.223	-0.016
107	A	112	ASP	-1	-0.874	-0.943	2.339	-59.591	-53.544	2.849	-2.462	-6.435	-0.035
108	A	113	LEU	0	0.083	0.041	3.827	3.456	3.708	0.017	-0.020	-0.249	0.000
109	A	114	ASN	0	0.020	0.012	5.418	4.425	4.425	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.065	-0.035	2.730	-4.307	-3.195	1.145	-0.814	-1.443	-0.010
111	A	116	ILE	0	0.060	0.011	6.061	2.080	2.080	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.038	0.000	9.087	1.852	1.852	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.902	0.951	8.681	22.388	22.388	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.039	-0.026	11.250	0.685	0.685	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.025	0.002	13.893	1.573	1.573	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.941	0.969	15.852	11.192	11.192	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.013	0.021	13.588	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.011	-0.014	17.722	0.404	0.404	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.745	-0.864	20.182	-12.140	-12.140	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.849	-0.914	21.968	-11.708	-11.708	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.011	-0.007	13.893	0.084	0.084	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.010	-0.016	17.361	-0.788	-0.788	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.006	0.017	18.050	-0.478	-0.478	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.060	0.037	14.937	-0.239	-0.239	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.001	-0.009	11.705	-0.795	-0.795	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.020	-0.029	14.219	-0.804	-0.804	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.039	-0.037	16.474	-0.357	-0.357	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.032	0.005	12.500	-0.660	-0.660	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.044	-0.013	11.617	-0.584	-0.584	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.005	-0.009	13.590	-0.172	-0.172	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.845	0.940	14.865	15.817	15.817	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.021	0.001	12.524	0.164	0.164	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.041	-0.037	13.501	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.884	0.948	15.510	13.129	13.129	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.039	0.047	12.434	0.369	0.369	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.000	0.010	11.340	0.323	0.323	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.097	-0.081	14.921	0.927	0.927	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.061	-0.027	17.995	0.782	0.782	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.009	0.005	15.553	0.512	0.512	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.954	-0.974	17.620	-12.880	-12.880	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.051	-0.014	12.402	-0.311	-0.311	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.039	-0.032	16.324	0.192	0.192	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.008	-0.016	9.382	1.448	1.448	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.888	0.927	13.847	15.832	15.832	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.890	-0.946	12.318	-21.897	-21.897	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.025	0.020	10.934	-2.171	-2.171	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.812	0.861	9.644	27.805	27.805	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.032	0.014	8.366	-1.913	-1.913	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.041	-0.044	5.230	-1.703	-1.703	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.034	-0.018	4.841	-9.205	-8.840	0.000	-0.019	-0.346	0.000
151	A	156	LEU	0	-0.029	-0.009	5.979	1.184	1.184	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.010	0.001	2.892	-2.769	-1.875	1.696	-0.540	-2.050	0.000
153	A	158	VAL	0	-0.013	0.004	4.060	2.896	2.896	0.026	0.310	-0.336	0.000
154	A	159	ASN	0	-0.046	-0.037	5.950	-0.749	-0.749	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.932	-0.991	7.512	-20.249	-20.249	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.936	-0.945	10.211	-16.003	-16.003	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.100	-0.068	10.946	0.209	0.209	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.814	-0.854	10.148	-18.292	-18.292	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.013	-0.009	8.187	-1.661	-1.661	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.832	0.894	4.899	26.183	26.183	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.018	0.009	5.707	-3.373	-3.373	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.031	-0.008	2.306	-4.363	-4.123	4.050	-0.718	-3.571	-0.002
163	A	168	ASP	-1	-0.726	-0.815	5.523	-34.936	-34.936	0.000	0.000	0.000	0.000
164	A	169	PHE	0	0.007	0.002	6.585	2.958	2.958	0.000	0.000	0.000	0.000
165	A	170	GLY	0	-0.011	-0.011	7.821	0.915	0.915	0.000	0.000	0.000	0.000
166	A	171	LEU	0	0.004	0.020	8.750	2.658	2.658	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.084	-0.057	11.119	0.633	0.633	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.690	0.775	5.025	38.770	38.770	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.015	0.000	10.057	0.474	0.474	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.016	0.014	6.849	-2.859	-2.859	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.810	-0.903	8.575	-22.014	-22.014	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.881	-0.935	3.046	-47.508	-46.045	0.110	-0.735	-0.837	-0.007
173	A	178	GLU	-1	-0.788	-0.851	5.999	-27.462	-27.462	0.000	0.000	0.000	0.000
174	A	179	MET	0	0.006	0.034	8.884	2.533	2.533	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.010	-0.012	11.607	0.753	0.753	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.034	-0.018	14.526	1.069	1.069	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.041	-0.016	11.299	1.001	1.001	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.048	-0.043	14.352	0.407	0.407	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.075	0.025	11.433	-0.547	-0.547	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.022	0.006	12.685	0.844	0.844	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.857	0.926	14.159	14.812	14.812	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.039	-0.020	14.428	0.382	0.382	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.005	-0.034	12.897	0.126	0.126	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.899	0.965	14.992	18.546	18.546	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.037	0.025	19.016	0.620	0.620	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.015	0.006	22.052	-0.054	-0.054	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.729	-0.855	24.671	-12.268	-12.268	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.008	-0.004	19.725	0.186	0.186	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.082	-0.025	22.129	-0.199	-0.199	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.058	-0.028	24.181	0.307	0.307	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.052	-0.015	25.113	-0.121	-0.121	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.020	-0.006	26.381	0.385	0.385	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.026	-0.024	25.021	0.092	0.092	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.016	-0.017	26.297	-0.047	-0.047	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.014	0.008	22.259	0.099	0.099	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.052	0.015	24.086	-0.090	-0.090	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.048	-0.003	19.911	-0.137	-0.137	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.019	-0.022	20.654	-0.702	-0.702	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.064	-0.028	19.248	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.691	-0.826	16.748	-18.218	-18.218	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.012	0.000	17.634	-0.516	-0.516	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.007	0.004	20.139	0.369	0.369	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.013	-0.015	15.437	0.055	0.055	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.004	0.006	15.604	-0.474	-0.474	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.045	0.020	16.991	0.071	0.071	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.073	-0.040	17.660	0.409	0.409	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.004	0.009	12.630	-0.047	-0.047	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.012	0.019	15.680	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.004	-0.006	18.142	0.353	0.353	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.845	-0.894	13.842	-18.050	-18.050	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.017	-0.007	12.441	0.150	0.150	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.033	0.021	16.183	0.494	0.494	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.113	-0.064	19.590	0.593	0.593	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.001	0.010	16.788	0.458	0.458	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.890	0.944	17.438	11.960	11.960	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.017	0.013	15.416	0.158	0.158	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.006	0.013	17.665	0.679	0.679	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.001	-0.021	19.819	0.744	0.744	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.033	0.027	18.950	-0.378	-0.378	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.010	0.006	20.066	0.491	0.491	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.030	-0.011	20.651	-0.638	-0.638	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.925	-0.965	22.337	-11.596	-11.596	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.035	-0.004	21.962	0.009	0.009	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.020	0.009	24.687	0.043	0.043	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.863	-0.920	25.133	-11.119	-11.119	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.077	0.031	20.348	-0.066	-0.066	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.004	0.006	24.471	0.093	0.093	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.929	0.964	27.446	9.884	9.884	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.043	-0.020	23.604	0.358	0.358	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.030	0.019	23.390	0.135	0.135	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.016	-0.014	26.872	0.249	0.249	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.913	0.957	29.875	9.853	9.853	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.016	0.028	25.588	0.232	0.232	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.006	-0.013	27.783	0.229	0.229	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.010	0.008	30.712	0.199	0.199	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.008	0.001	33.053	-0.205	-0.205	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.006	-0.010	34.003	0.081	0.081	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.046	0.040	35.990	0.233	0.233	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.037	-0.001	38.754	-0.076	-0.076	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.968	-0.988	37.603	-8.302	-8.302	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.026	0.018	32.492	-0.046	-0.046	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.023	0.001	36.574	-0.083	-0.083	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.904	0.953	38.843	7.548	7.548	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.756	0.839	34.016	9.340	9.340	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.009	0.023	35.168	-0.237	-0.237	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.020	0.027	35.870	0.229	0.229	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.026	0.021	35.883	0.281	0.281	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.873	-0.962	37.795	-7.244	-7.244	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.004	0.009	37.475	0.011	0.011	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.024	0.008	35.083	0.003	0.003	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.908	0.920	36.895	7.768	7.768	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.009	-0.013	39.556	0.001	0.001	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.014	0.004	35.217	0.128	0.128	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.012	0.001	35.108	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.018	-0.023	38.205	0.012	0.012	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.104	-0.027	40.770	0.159	0.159	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.021	0.000	35.730	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.024	-0.017	39.502	0.152	0.152	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.016	0.005	38.798	-0.152	-0.152	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.025	-0.014	34.039	0.029	0.029	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.011	0.009	37.354	-0.060	-0.060	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.962	0.972	32.277	9.078	9.078	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.030	-0.003	31.238	0.165	0.165	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.023	0.006	32.842	-0.316	-0.316	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.059	0.015	26.782	0.002	0.002	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.053	0.034	29.623	-0.199	-0.199	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.082	-0.046	31.882	0.094	0.094	0.000	0.000	0.000	0.000
268	A	273	VAL	0	0.009	0.003	26.635	0.006	0.006	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.024	-0.011	22.968	-0.279	-0.279	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.023	0.013	27.281	0.041	0.041	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.069	-0.031	28.238	-0.206	-0.206	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.022	-0.005	25.816	-0.066	-0.066	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.049	0.020	26.647	0.642	0.642	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.033	0.002	28.192	-0.203	-0.203	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.026	0.010	28.598	0.034	0.034	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.043	0.026	24.328	-0.215	-0.215	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.021	-0.012	25.697	-0.250	-0.250	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.774	-0.837	28.056	-9.749	-9.749	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.002	0.002	22.295	-0.027	-0.027	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.008	-0.010	21.823	-0.227	-0.227	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.986	-0.998	25.276	-9.498	-9.498	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.807	0.868	27.420	9.877	9.877	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.014	0.005	20.737	-0.187	-0.187	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.043	-0.005	22.058	-0.227	-0.227	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.013	0.014	25.603	0.456	0.456	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.009	0.004	27.681	-0.303	-0.303	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.780	-0.873	28.911	-9.831	-9.831	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.050	0.042	26.546	-0.049	-0.049	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.791	-0.863	27.978	-10.168	-10.168	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.830	0.906	30.528	9.071	9.071	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.686	0.830	23.947	12.253	12.253	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.007	0.014	24.258	0.103	0.103	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.058	0.007	24.003	-0.515	-0.515	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.088	0.034	19.423	0.135	0.135	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.011	0.004	21.410	0.075	0.075	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.002	-0.007	23.609	0.115	0.115	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.015	-0.011	22.132	0.264	0.264	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.026	-0.014	19.044	0.086	0.086	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.037	0.039	23.035	0.166	0.166	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.104	-0.048	25.897	0.320	0.320	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.024	0.000	26.885	-0.147	-0.147	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.105	-0.084	21.458	-0.116	-0.116	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.010	0.001	20.035	-0.312	-0.312	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.000	-0.001	24.471	-0.052	-0.052	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.121	-0.079	24.081	0.266	0.266	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.011	-0.020	20.705	-0.244	-0.244	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.110	-0.059	22.293	0.187	0.187	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.802	-0.900	23.210	-10.643	-10.643	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.080	-0.037	23.711	-0.345	-0.345	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.979	-0.984	25.671	-10.064	-10.064	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.916	-0.955	20.373	-13.624	-13.624	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.793	-0.860	19.601	-13.264	-13.264	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.002	0.007	17.599	0.268	0.268	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.041	-0.039	18.785	-0.527	-0.527	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.007	-0.015	15.991	-0.068	-0.068	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.902	-0.936	17.640	-12.539	-12.539	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.016	-0.014	17.952	-0.558	-0.558	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.007	0.009	12.572	-0.407	-0.407	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.841	-0.882	17.549	-11.996	-11.996	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.047	0.004	15.713	-1.061	-1.061	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.037	-0.043	18.236	0.118	0.118	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.008	-0.018	14.110	0.442	0.442	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.703	-0.833	15.618	-15.992	-15.992	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.096	-0.023	19.547	0.281	0.281	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.929	0.976	21.082	12.058	12.058	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.890	-0.934	22.548	-11.557	-11.557	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.034	-0.022	21.523	0.353	0.353	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.002	-0.014	24.127	-0.194	-0.194	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.030	-0.016	20.604	-0.363	-0.363	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.874	-0.946	20.853	-11.504	-11.504	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.866	-0.919	22.027	-10.488	-10.488	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.005	-0.011	17.685	-0.509	-0.509	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.890	0.975	17.099	11.809	11.809	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.043	0.016	17.298	-0.269	-0.269	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.014	0.007	17.806	-0.179	-0.179	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.030	-0.032	12.115	-0.771	-0.771	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.006	-0.004	13.815	-0.491	-0.491	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.865	-0.936	15.747	-12.197	-12.197	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.925	-0.956	12.335	-15.371	-15.371	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.029	-0.016	10.855	-0.622	-0.622	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.045	-0.021	12.591	-0.049	-0.049	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.022	-0.012	15.486	0.033	0.033	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.046	-0.011	8.815	-0.086	-0.086	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.023	-0.008	12.831	0.629	0.629	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.077	-0.041	11.414	-0.567	-0.567	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.921	-0.947	10.376	-15.388	-15.388	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:400:469)