FMO DATABASE

FMODB ID: X1LZP

Calculation Name: 3FMN-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3FMN

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5733823.592259
FMO2-HF: Nuclear repulsion	5593631.421824
FMO2-HF: Total energy	-140192.170435
FMO2-MP2: Total energy	-140601.072151

3D Structure

Snapshot

Ligand structure

530

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.
-93.315	-74.678	71.707	-32.404	-57.944	0.013

Interactive mode: IFIE and PIEDA for fragment #347(A:361:530)

Summations of interaction energy for fragment #347(A:361:530)

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.
-93.315	-74.678	71.707	-32.404	-57.944	-0.013

Interaction energy analysis for fragmet #347(A:361:530)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / 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	0.848	0.903	15.277	-0.296	-0.296	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.084	0.058	18.385	0.014	0.014	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.023	0.016	13.053	0.000	0.000	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.038	-0.028	14.337	-0.038	-0.038	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.912	0.951	16.019	-0.448	-0.448	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.053	0.025	14.890	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.938	-0.961	15.649	0.666	0.666	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.001	-0.004	11.152	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.020	-0.019	10.661	0.188	0.188	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.939	0.981	14.101	-0.466	-0.466	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.000	0.000	13.279	0.002	0.002	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.005	-0.014	15.067	0.014	0.014	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.001	-0.012	6.348	-0.094	-0.094	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.890	-0.954	13.074	0.421	0.421	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.012	0.008	9.818	0.059	0.059	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.026	-0.010	11.153	-0.083	-0.083	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.866	-0.952	13.607	0.272	0.272	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.787	0.894	12.012	-0.192	-0.192	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.045	-0.029	8.987	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.018	0.012	12.198	0.033	0.033	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.015	-0.022	13.126	0.038	0.038	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.009	0.016	9.734	0.025	0.025	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.013	0.003	9.353	-0.158	-0.158	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.041	-0.019	8.140	0.269	0.269	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.013	0.005	3.116	-1.190	-0.333	0.052	-0.119	-0.791	0.000
26	A	31	GLY	0	-0.001	0.019	4.310	-1.281	-0.901	0.000	-0.033	-0.348	0.000
27	A	32	SER	0	-0.020	-0.015	4.516	1.175	1.362	0.000	-0.055	-0.132	0.000
28	A	33	GLY	0	0.041	0.013	5.535	-0.863	-0.863	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.021	0.001	7.839	-0.338	-0.338	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.002	-0.009	9.330	-0.050	-0.050	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.047	0.027	7.610	-0.423	-0.423	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.009	0.023	6.686	1.101	1.101	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.026	0.015	2.615	-4.259	-0.683	1.059	-1.518	-3.118	0.016
34	A	39	CYS	0	-0.049	-0.013	4.943	-2.087	-1.918	-0.001	-0.010	-0.159	0.000
35	A	40	ALA	0	0.043	0.034	5.531	0.665	0.665	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.000	-0.002	7.341	-0.260	-0.260	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.003	0.000	9.390	-0.095	-0.095	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.705	-0.813	10.141	0.150	0.150	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.042	-0.047	12.095	-0.079	-0.079	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.881	0.939	14.421	-0.179	-0.179	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.012	-0.017	12.112	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.013	0.007	14.423	-0.043	-0.043	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.002	0.012	8.916	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.949	0.974	7.951	0.444	0.444	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.010	-0.002	5.413	-0.125	-0.125	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.007	0.003	2.764	-2.273	0.392	2.189	-1.405	-3.448	0.011
47	A	52	VAL	0	-0.011	-0.011	2.735	-5.934	-3.361	0.661	-1.227	-2.006	-0.009
48	A	53	LYS	1	0.864	0.919	2.377	-8.373	-4.457	3.343	-2.250	-5.009	0.018
49	A	54	LYS	1	0.893	0.967	3.965	-3.012	-2.631	0.011	-0.092	-0.300	0.001
50	A	55	LEU	0	-0.011	-0.003	7.303	0.274	0.274	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.041	-0.041	9.575	-0.353	-0.353	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.918	0.950	12.649	-0.754	-0.754	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.056	0.044	12.463	-0.051	-0.051	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.059	0.010	14.096	-0.068	-0.068	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.054	-0.018	17.167	-0.128	-0.128	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.001	-0.037	19.676	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.094	0.042	19.808	0.035	0.035	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.007	0.008	17.895	0.011	0.011	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.020	0.007	15.551	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.061	0.042	14.901	0.067	0.067	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.857	0.945	15.356	-0.187	-0.187	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.904	0.950	9.195	-1.346	-1.346	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.016	-0.012	10.691	0.080	0.080	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.030	0.022	10.459	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.800	0.873	11.116	-0.290	-0.290	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.833	-0.900	4.971	1.713	1.858	-0.001	-0.005	-0.140	0.000
67	A	72	LEU	0	-0.015	-0.006	6.785	-0.242	-0.242	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.863	0.921	8.370	-0.170	-0.170	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.018	0.000	7.944	-0.066	-0.066	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.006	-0.012	2.568	-2.157	-0.645	0.968	-0.658	-1.822	-0.002
71	A	76	LYS	1	0.786	0.876	5.948	-0.134	-0.134	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.065	-0.024	8.927	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.059	-0.004	7.606	0.009	0.009	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.953	0.965	9.066	0.149	0.149	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.087	0.040	10.953	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.826	-0.898	11.218	-0.735	-0.735	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.016	-0.014	10.527	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.031	-0.011	7.863	-0.089	-0.089	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.047	-0.013	2.937	-1.947	-0.226	0.632	-0.465	-1.888	0.001
80	A	85	GLY	0	0.089	0.044	5.519	-0.092	-0.092	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.079	-0.020	2.919	-0.902	0.048	0.180	-0.329	-0.802	0.002
82	A	87	LEU	0	-0.008	-0.007	4.910	-0.376	-0.242	-0.001	-0.003	-0.130	0.000
83	A	88	ASP	-1	-0.843	-0.914	5.567	0.351	0.351	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.017	-0.002	5.300	0.374	0.425	-0.001	-0.002	-0.049	0.000
85	A	90	PHE	0	-0.015	0.000	7.394	-0.141	-0.141	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.004	-0.022	10.323	0.119	0.119	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.006	-0.002	13.114	-0.057	-0.057	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.049	-0.001	15.847	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.957	0.966	18.079	-0.297	-0.297	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.010	0.006	20.817	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.070	0.033	19.758	0.040	0.040	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.934	-0.991	21.059	0.287	0.287	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.919	-0.945	21.107	0.358	0.358	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.111	-0.036	13.150	0.054	0.054	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.014	-0.031	16.938	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.929	-0.953	12.530	1.024	1.024	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.014	-0.006	7.802	-0.113	-0.113	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.005	0.004	6.785	0.347	0.347	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.026	0.010	2.510	-2.417	-0.445	1.176	-1.137	-2.011	0.010
100	A	105	VAL	0	0.006	0.013	2.399	-5.846	-3.734	2.207	-1.571	-2.749	-0.015
101	A	106	THR	0	0.022	0.003	2.217	-3.859	0.353	4.898	-2.211	-6.899	0.007
102	A	107	HIS	0	0.095	0.033	4.051	-0.575	0.265	0.004	-0.356	-0.487	-0.001
103	A	108	LEU	0	-0.049	-0.017	1.731	-16.020	-20.186	16.838	-6.102	-6.570	-0.040
104	A	109	MET	0	-0.026	-0.014	1.765	-5.864	-19.103	27.206	-7.484	-6.482	0.044
105	A	110	GLY	0	0.038	0.020	1.980	-16.092	-14.968	5.333	-2.641	-3.816	-0.048
106	A	111	ALA	0	-0.034	-0.010	3.220	-0.978	0.454	0.108	-0.468	-1.071	-0.001
107	A	112	ASP	-1	-0.811	-0.913	1.997	-6.914	-5.536	3.176	-1.487	-3.068	-0.011
108	A	113	LEU	0	0.051	0.016	3.280	1.561	1.505	0.046	0.191	-0.180	0.000
109	A	114	ASN	0	-0.007	-0.005	6.064	0.561	0.561	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.067	-0.027	4.293	0.292	0.385	0.000	-0.013	-0.080	0.000
111	A	116	ILE	0	0.012	0.012	7.436	0.229	0.229	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.045	0.030	9.644	0.183	0.183	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.878	0.950	10.942	0.848	0.848	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.081	-0.044	12.689	0.076	0.076	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.062	-0.028	15.393	0.028	0.028	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.931	0.970	16.260	0.272	0.272	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.036	0.035	13.151	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.028	-0.021	17.654	0.053	0.053	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.748	-0.876	19.504	-0.410	-0.410	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.837	-0.907	21.122	-0.490	-0.490	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.070	0.034	15.659	0.010	0.010	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.037	-0.017	16.351	-0.077	-0.077	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.012	0.002	17.554	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.070	0.043	14.728	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.008	-0.006	11.125	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.021	-0.029	14.234	-0.042	-0.042	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.016	-0.013	16.490	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.023	0.013	13.241	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.034	-0.006	11.895	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.001	-0.010	14.162	0.041	0.041	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.800	0.903	16.210	0.596	0.596	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.010	-0.002	13.934	0.031	0.031	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.038	-0.033	14.064	0.035	0.035	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.873	0.941	16.003	0.387	0.387	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.037	0.037	11.974	0.029	0.029	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.027	0.017	10.772	0.045	0.045	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.100	-0.073	14.286	0.069	0.069	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.067	-0.026	17.503	0.051	0.051	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.018	0.014	15.169	0.031	0.031	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.954	-0.978	17.240	-0.131	-0.131	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.060	-0.014	11.888	0.035	0.035	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.053	-0.040	15.299	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.013	-0.019	8.786	0.128	0.128	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.870	0.915	12.586	0.167	0.167	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.947	-0.977	11.856	0.073	0.073	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.047	0.047	11.502	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.911	0.948	9.247	0.210	0.210	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.057	0.028	8.614	-0.227	-0.227	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.004	-0.017	5.202	-0.380	-0.380	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.067	-0.031	4.381	-1.119	-0.974	0.000	-0.017	-0.128	0.000
151	A	156	LEU	0	0.014	0.016	6.140	0.267	0.267	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.015	0.007	2.714	-1.470	-0.721	0.315	-0.205	-0.858	0.000
153	A	158	VAL	0	-0.023	-0.007	4.129	1.188	1.344	0.001	-0.024	-0.134	0.000
154	A	159	ASN	0	-0.061	-0.036	5.513	-0.855	-0.855	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.927	-0.987	7.987	-1.476	-1.476	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.922	-0.940	10.816	-0.624	-0.624	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.091	-0.071	10.796	0.072	0.072	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.833	-0.887	11.211	-0.797	-0.797	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.030	-0.021	8.626	-0.264	-0.264	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.865	0.923	5.492	1.508	1.508	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.015	-0.007	7.005	-0.322	-0.322	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.003	-0.011	2.925	-3.080	-0.554	1.309	-0.697	-3.138	0.004
163	A	168	ASP	-1	-0.943	-0.969	4.250	2.060	2.202	-0.001	-0.011	-0.131	0.000
164	A	169	PHE	0	-0.019	-0.001	5.554	0.265	0.265	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.028	0.023	8.800	0.025	0.025	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.027	-0.026	10.931	0.071	0.071	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.026	-0.010	10.600	0.136	0.136	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.870	0.949	12.294	-0.710	-0.710	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.021	0.008	14.365	0.085	0.085	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.026	-0.017	16.554	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.865	-0.939	19.884	0.152	0.152	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.957	-0.970	21.102	0.212	0.212	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.838	-0.919	15.950	0.514	0.514	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.055	0.009	17.256	-0.060	-0.060	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.027	-0.012	19.367	-0.051	-0.051	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.018	0.014	20.842	0.005	0.005	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.011	-0.002	19.646	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.005	0.014	16.239	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.057	0.013	12.576	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.109	-0.092	12.711	-0.074	-0.074	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.853	0.897	14.420	0.038	0.038	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.044	-0.007	15.345	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.036	-0.051	13.236	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.931	0.982	16.783	0.020	0.020	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.054	0.027	19.209	0.004	0.004	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.010	0.005	22.485	0.026	0.026	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.758	-0.872	24.614	-0.127	-0.127	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.016	0.009	19.405	0.019	0.019	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.079	-0.008	22.624	0.022	0.022	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.017	-0.021	23.712	0.022	0.022	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.039	-0.009	24.479	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.013	-0.017	26.934	0.001	0.001	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.019	-0.021	27.728	0.002	0.002	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.006	0.013	24.284	0.009	0.009	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.025	0.026	19.102	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.064	0.047	22.183	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.072	0.009	19.462	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.004	-0.017	19.942	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.044	-0.021	18.370	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.695	-0.834	16.018	-0.385	-0.385	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.022	-0.003	18.218	-0.053	-0.053	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.007	0.002	20.300	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.002	-0.009	15.725	0.001	0.001	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.015	0.010	15.900	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.038	0.018	17.223	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.079	-0.038	17.299	0.016	0.016	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.010	0.009	12.218	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.019	0.025	15.111	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.007	-0.009	17.475	0.011	0.011	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.841	-0.888	13.618	-0.528	-0.528	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.008	-0.001	12.181	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.008	0.014	15.943	0.029	0.029	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.081	-0.053	19.412	0.036	0.036	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.011	0.006	16.662	0.031	0.031	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.857	0.922	17.186	0.301	0.301	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.041	0.029	16.118	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.014	0.017	17.969	0.031	0.031	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.010	-0.016	19.996	0.030	0.030	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.021	0.020	19.712	0.009	0.009	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.006	-0.005	20.813	0.019	0.019	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.043	-0.046	22.051	0.008	0.008	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.847	-0.922	24.172	0.001	0.001	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.061	0.022	23.246	-0.029	-0.029	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.018	-0.004	25.660	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.866	-0.931	26.441	-0.091	-0.091	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.049	0.001	20.465	0.001	0.001	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.009	0.005	25.353	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.939	0.969	27.895	0.037	0.037	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.012	0.003	24.401	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.005	0.006	23.654	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.022	-0.025	27.109	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.947	0.987	30.296	0.123	0.123	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.007	0.006	25.769	0.001	0.001	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.008	-0.021	27.580	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.002	0.019	30.612	0.004	0.004	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.002	-0.003	33.018	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.011	0.004	33.848	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.050	0.032	35.811	0.005	0.005	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.015	-0.018	38.776	0.002	0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.923	-0.964	37.905	-0.084	-0.084	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.049	0.026	31.809	0.003	0.003	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.028	0.008	35.320	0.005	0.005	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.898	0.952	37.240	0.060	0.060	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.784	0.874	33.194	0.099	0.099	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.041	0.009	32.488	0.001	0.001	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.027	0.004	32.095	0.003	0.003	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.011	0.008	31.913	0.008	0.008	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.909	-0.967	33.964	0.000	0.000	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.017	0.007	35.129	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.026	0.014	32.512	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.932	0.972	34.518	0.014	0.014	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.027	-0.018	36.961	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.050	0.027	32.598	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.023	0.022	32.399	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.059	-0.037	36.302	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.096	-0.043	38.336	0.000	0.000	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.044	-0.014	34.022	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.009	-0.011	38.526	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.010	-0.007	38.364	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.010	-0.010	33.874	0.000	0.000	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.007	0.009	37.018	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.871	0.937	31.493	0.161	0.161	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.033	-0.004	31.674	0.003	0.003	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.001	-0.005	33.004	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.096	0.025	26.402	0.002	0.002	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.045	0.029	29.258	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.056	-0.032	31.547	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.059	-0.013	26.494	0.004	0.004	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.027	-0.014	22.734	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.024	0.008	27.055	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.044	-0.025	27.749	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.013	0.011	25.377	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.033	0.001	25.956	0.039	0.039	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.032	0.004	27.575	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.008	0.008	27.997	0.006	0.006	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.054	0.026	23.632	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.046	-0.027	25.246	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.821	-0.896	27.490	-0.216	-0.216	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.023	0.010	22.572	0.008	0.008	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.014	-0.017	21.190	0.002	0.002	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.917	-0.956	24.899	-0.176	-0.176	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.872	0.945	27.573	0.221	0.221	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.010	0.014	21.022	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.044	-0.012	21.780	0.009	0.009	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.009	0.016	25.528	0.021	0.021	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.005	0.000	27.893	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.853	-0.932	29.409	-0.103	-0.103	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.072	0.025	26.079	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.864	-0.912	27.749	-0.116	-0.116	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.798	0.882	30.146	0.107	0.107	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.681	0.831	24.163	0.183	0.183	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.011	0.014	24.725	0.007	0.007	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.063	0.009	24.146	-0.019	-0.019	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.077	0.025	20.102	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.014	0.002	22.095	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.023	-0.011	24.318	0.001	0.001	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.016	-0.013	22.892	0.006	0.006	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.015	-0.005	20.200	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.030	0.035	24.003	0.002	0.002	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.114	-0.064	26.104	0.009	0.009	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.025	-0.007	27.105	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.086	-0.073	21.093	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.008	-0.001	20.237	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.020	0.000	24.540	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.106	-0.062	23.984	0.020	0.020	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.041	-0.034	20.565	-0.021	-0.021	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.101	-0.058	23.481	0.017	0.017	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.805	-0.909	24.464	-0.272	-0.272	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.094	-0.041	24.909	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.973	-0.974	26.276	-0.217	-0.217	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.896	-0.939	21.117	-0.405	-0.405	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.800	-0.877	20.765	-0.428	-0.428	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.011	0.013	17.793	0.027	0.027	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.028	-0.026	18.801	-0.031	-0.031	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.014	-0.015	15.482	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.904	-0.943	16.984	-0.162	-0.162	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.020	-0.031	17.545	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.008	0.016	12.889	0.017	0.017	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.853	-0.897	17.070	0.023	0.023	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.070	0.019	16.522	0.016	0.016	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.036	-0.040	18.133	0.024	0.024	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.035	-0.024	14.007	0.022	0.022	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.700	-0.842	15.476	0.160	0.160	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.090	-0.019	19.469	0.012	0.012	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.946	0.985	21.056	-0.115	-0.115	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.920	-0.959	22.634	0.178	0.178	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.026	-0.022	21.294	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.001	-0.005	23.883	0.020	0.020	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.004	-0.016	20.678	0.009	0.009	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.871	-0.944	20.816	0.343	0.343	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.872	-0.926	21.945	0.197	0.197	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.021	-0.014	17.734	0.004	0.004	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.872	0.961	17.212	-0.413	-0.413	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.037	0.008	17.377	0.018	0.018	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.009	0.010	17.568	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.035	-0.035	12.020	0.013	0.013	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.015	-0.003	13.649	0.029	0.029	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.858	-0.928	15.509	0.230	0.230	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.907	-0.942	12.127	0.143	0.143	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.039	-0.015	10.397	0.008	0.008	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.039	-0.016	12.169	-0.018	-0.018	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.053	-0.034	15.120	-0.032	-0.032	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.042	-0.010	8.538	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.024	-0.013	12.535	0.001	0.001	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.072	-0.032	11.085	-0.013	-0.013	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.916	-0.948	10.165	-0.162	-0.162	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:530)