FMO DATABASE

FMODB ID: XY32X

Calculation Name: 3HEC-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-(4-methyl-piperazin-1-ylmethyl)-n-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide

ligand 3-letter code: STI

PDB ID: 3HEC

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5784074.152701
FMO2-HF: Nuclear repulsion	5643548.040124
FMO2-HF: Total energy	-140526.112577
FMO2-MP2: Total energy	-140936.987924

3D Structure

Snapshot

Ligand structure

STI

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.
-301.607	-274.612	115.214	-45.469	-96.741	0.071

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

Summations of interaction energy for fragment #347(A:1:STI)

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.
-301.607	-274.612	115.214	-45.469	-96.741	-0.071

Interaction energy analysis for fragmet #347(A:1:STI)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.929 / q_NPA : 0.990

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	0.863	0.911	15.695	10.963	10.963	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.036	0.034	18.739	-0.065	-0.065	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.069	0.029	13.308	-0.151	-0.151	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.028	-0.007	14.133	0.484	0.484	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.941	0.974	15.993	10.216	10.216	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.034	0.014	14.688	0.207	0.207	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.951	-0.970	15.930	-11.292	-11.292	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.024	-0.015	11.867	0.208	0.208	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.043	-0.030	11.857	0.130	0.130	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.939	0.983	15.404	10.835	10.835	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.041	0.025	12.726	-0.503	-0.503	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.014	0.008	15.477	0.263	0.263	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.038	0.019	6.815	-0.612	-0.612	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.924	-0.994	12.603	-10.993	-10.993	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.018	0.013	9.818	-0.659	-0.659	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.023	-0.006	11.477	0.625	0.625	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.887	-0.955	13.727	-9.582	-9.582	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.820	0.877	12.014	12.711	12.711	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.046	-0.026	9.528	0.170	0.170	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.033	0.020	12.395	0.193	0.193	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.010	-0.010	12.981	-0.096	-0.096	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.007	0.007	9.890	-0.227	-0.227	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.030	-0.018	9.282	0.247	0.247	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.028	-0.022	7.741	-0.382	-0.382	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.000	0.003	2.371	-1.129	-0.522	2.808	-0.733	-2.683	0.005
26	A	31	GLY	0	0.037	0.024	5.226	-0.871	-0.760	-0.001	-0.005	-0.106	0.000
27	A	32	SER	0	-0.031	-0.040	6.054	1.596	1.596	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.005	0.004	4.127	-1.242	-1.108	0.000	-0.017	-0.117	0.000
29	A	34	ALA	0	0.044	0.037	5.159	0.036	0.174	-0.001	-0.007	-0.130	0.000
30	A	35	TYR	0	-0.081	-0.030	7.656	2.450	2.450	0.000	0.000	0.000	0.000
31	A	36	GLY	0	-0.013	-0.008	7.766	1.586	1.586	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.017	0.012	6.658	-0.210	-0.210	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.002	-0.006	2.945	-3.109	-0.227	1.109	-0.938	-3.052	0.011
34	A	39	CYS	0	-0.071	-0.022	5.441	0.162	0.162	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.061	0.036	5.045	0.088	0.088	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.009	0.001	6.772	-0.114	-0.114	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.018	0.003	9.275	0.141	0.141	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.711	-0.823	10.273	-12.072	-12.072	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.030	-0.035	12.157	0.288	0.288	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.890	0.951	14.554	11.477	11.477	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.021	-0.021	12.753	0.278	0.278	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.003	0.008	15.344	0.169	0.169	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.015	0.019	10.842	0.124	0.124	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.941	0.964	5.893	11.059	11.059	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.007	-0.007	5.996	0.271	0.271	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.005	-0.004	2.641	-0.814	1.610	1.145	-1.046	-2.523	0.008
47	A	52	VAL	0	0.024	0.006	3.071	-4.656	-3.163	0.281	-0.601	-1.173	-0.005
48	A	53	LYS	1	0.864	0.944	2.503	26.754	31.090	2.991	-2.049	-5.278	0.016
49	A	54	LYS	1	0.891	0.972	3.611	14.131	14.220	0.010	0.101	-0.200	0.000
50	A	55	LEU	0	0.005	0.000	4.633	-0.152	0.009	-0.001	-0.005	-0.155	0.000
51	A	56	SER	0	0.008	-0.002	7.751	1.445	1.445	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.926	0.954	11.202	14.314	14.314	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.082	0.072	10.651	-0.490	-0.490	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.061	-0.002	12.205	-1.000	-1.000	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.022	0.004	15.616	0.253	0.253	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.019	-0.001	16.116	0.401	0.401	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.112	0.038	14.902	-0.856	-0.856	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.007	0.001	10.621	-1.276	-1.276	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.113	-0.064	11.422	-2.796	-2.796	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.046	0.043	12.101	-1.250	-1.250	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.894	0.955	9.783	24.838	24.838	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.903	0.952	7.372	29.942	29.942	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.023	0.018	7.730	-2.828	-2.828	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.020	0.025	8.246	-1.488	-1.488	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.739	0.813	3.066	44.196	44.755	0.027	-0.079	-0.508	0.000
66	A	71	GLU	-1	-0.871	-0.935	1.824	-70.813	-70.289	10.372	-5.246	-5.650	-0.068
67	A	72	LEU	0	0.012	0.004	5.445	0.637	0.637	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.870	0.931	7.244	24.880	24.880	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.008	0.007	2.120	-3.263	-0.943	2.260	-1.001	-3.580	-0.003
70	A	75	LEU	0	0.014	-0.009	2.776	-1.747	0.761	4.007	-1.076	-5.439	0.007
71	A	76	LYS	1	0.744	0.866	6.299	21.267	21.267	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.042	-0.007	7.841	1.703	1.703	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.078	-0.031	4.318	-0.893	-0.544	0.000	-0.047	-0.302	0.000
74	A	79	LYS	1	0.947	0.972	7.585	18.909	18.909	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.109	0.061	8.955	0.289	0.289	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.808	-0.887	9.616	-14.977	-14.977	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.004	-0.011	10.001	0.613	0.613	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.030	-0.010	4.052	-2.068	-1.878	0.000	-0.021	-0.170	0.000
79	A	84	ILE	0	-0.086	-0.033	2.185	-2.500	-0.036	4.599	-1.774	-5.288	0.011
80	A	85	GLY	0	0.083	0.036	4.993	-2.196	-2.112	-0.001	-0.010	-0.073	0.000
81	A	86	LEU	0	-0.067	-0.039	4.833	0.214	0.214	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.013	0.001	6.596	0.959	0.959	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.848	-0.926	7.131	-13.728	-13.728	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.012	0.005	6.709	-1.668	-1.668	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.015	0.004	8.011	1.114	1.114	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.003	-0.049	10.078	-0.514	-0.514	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.019	-0.010	12.816	0.370	0.370	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.034	0.005	15.668	0.569	0.569	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.912	0.944	17.846	9.756	9.756	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.020	-0.004	20.368	0.113	0.113	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.071	0.025	19.058	-0.398	-0.398	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.925	-0.965	20.345	-11.337	-11.337	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.908	-0.957	20.042	-10.755	-10.755	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.076	-0.024	12.711	-0.467	-0.467	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.037	-0.036	15.792	-0.414	-0.414	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.934	-0.958	11.769	-15.187	-15.187	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.017	0.019	6.968	0.344	0.344	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.021	0.012	6.271	-0.418	-0.418	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.017	0.008	2.173	-0.998	-0.212	2.563	-0.742	-2.606	0.001
100	A	105	VAL	0	0.003	0.007	2.757	-2.697	-0.836	0.508	-0.955	-1.414	-0.012
101	A	106	THR	0	0.062	0.030	2.051	-13.857	-10.992	6.420	-2.941	-6.344	-0.030
102	A	107	HIS	0	0.052	0.029	3.809	2.057	2.322	0.000	0.011	-0.276	0.000
103	A	108	LEU	0	-0.073	-0.029	2.628	-6.363	-2.659	3.451	-2.028	-5.127	0.017
104	A	109	MET	0	0.005	-0.026	1.654	-5.203	-30.135	43.708	-11.671	-7.104	0.045
105	A	110	GLY	0	-0.022	-0.015	2.372	-4.039	-6.009	2.776	1.949	-2.756	-0.015
106	A	111	ALA	0	0.006	0.007	5.037	-1.177	-1.064	-0.001	-0.004	-0.109	0.000
107	A	112	ASP	-1	-0.778	-0.886	6.609	-17.718	-17.718	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.053	0.005	8.470	0.729	0.729	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.040	-0.019	10.980	0.020	0.020	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.036	-0.018	7.690	0.467	0.467	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.046	0.023	10.776	0.700	0.700	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.018	0.005	13.384	0.648	0.648	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.873	0.944	14.445	11.993	11.993	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.054	-0.031	13.439	0.583	0.583	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.020	0.001	16.063	0.487	0.487	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.941	0.978	18.618	8.868	8.868	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.001	-0.004	17.642	0.273	0.273	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.007	0.010	21.556	0.356	0.356	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.744	-0.875	23.521	-11.165	-11.165	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.875	-0.956	24.557	-10.853	-10.853	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.078	0.047	19.561	-0.265	-0.265	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.027	-0.012	20.243	-0.622	-0.622	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.017	-0.013	19.737	-0.722	-0.722	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.078	0.041	17.581	-0.564	-0.564	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.003	0.007	15.176	-0.628	-0.628	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.042	-0.038	14.954	-1.106	-1.106	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.049	-0.053	15.251	-1.023	-1.023	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.036	-0.001	13.118	-0.913	-0.913	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.036	-0.004	10.045	-1.240	-1.240	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.002	0.000	10.610	-1.868	-1.868	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.797	0.898	12.781	13.837	13.837	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.013	-0.010	8.965	-0.358	-0.358	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.043	-0.040	7.337	-2.061	-2.061	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.889	0.952	9.556	14.856	14.856	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.059	0.048	7.894	-0.526	-0.526	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.046	-0.030	4.561	-1.743	-1.457	0.000	-0.015	-0.271	0.000
137	A	142	HIS	0	-0.101	-0.087	6.834	1.597	1.597	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.030	0.020	8.858	1.141	1.141	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.012	0.010	7.702	1.284	1.284	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.910	-0.949	8.464	-25.770	-25.770	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.073	-0.020	2.337	-6.534	-6.243	1.839	-0.384	-1.746	-0.004
142	A	147	ILE	0	-0.034	-0.033	3.616	2.999	3.584	0.002	-0.103	-0.484	0.000
143	A	148	HIS	0	-0.039	-0.035	2.568	-28.757	-23.361	2.290	-3.091	-4.595	-0.032
144	A	149	ARG	1	0.856	0.904	2.111	29.254	29.424	6.907	-2.897	-4.180	-0.035
145	A	150	ASP	-1	-0.916	-0.954	2.995	-58.104	-56.357	0.148	-0.678	-1.217	-0.006
146	A	151	LEU	0	0.029	0.015	5.687	2.750	2.750	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.916	0.938	7.763	29.280	29.280	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.045	0.014	10.884	-0.597	-0.597	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.029	0.023	7.615	-0.072	-0.072	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.063	-0.043	6.300	2.871	2.871	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.053	-0.030	7.152	-0.480	-0.480	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.019	0.024	5.662	0.964	0.964	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.015	-0.019	7.640	-0.376	-0.376	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.074	-0.037	8.921	0.329	0.329	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.938	-0.992	10.276	-10.618	-10.618	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.902	-0.933	12.918	-10.337	-10.337	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.107	-0.063	14.309	-0.104	-0.104	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.804	-0.871	12.982	-12.741	-12.741	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.048	-0.030	10.266	-0.211	-0.211	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.845	0.917	7.110	16.065	16.065	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.013	-0.006	3.867	-0.474	-0.253	0.001	-0.032	-0.189	0.000
162	A	167	LEU	0	0.022	0.010	2.411	-4.233	-0.119	1.785	-1.612	-4.287	0.011
163	A	168	ASP	-1	-0.799	-0.882	2.062	-66.869	-63.631	6.453	-2.955	-6.736	0.030
164	A	169	PHE	0	0.029	0.034	2.632	-7.002	-2.378	6.539	-2.413	-8.750	-0.020
165	A	170	GLY	0	-0.005	-0.012	3.423	1.733	2.393	0.009	-0.036	-0.633	0.000
166	A	171	LEU	0	-0.073	-0.033	3.593	3.028	3.546	0.005	-0.062	-0.460	0.000
167	A	172	ALA	0	-0.081	-0.051	5.542	4.621	4.621	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.795	0.858	4.890	24.250	24.250	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.017	0.007	9.277	-0.119	-0.119	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.039	-0.033	9.902	0.841	0.841	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.827	-0.883	8.644	-22.729	-22.729	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.792	-0.872	5.580	-19.919	-19.919	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.947	-0.973	8.574	-13.351	-13.351	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.090	-0.040	3.287	-1.255	-0.427	0.206	-0.232	-0.802	-0.003
175	A	180	THR	0	-0.022	-0.031	4.431	-0.276	-0.024	0.000	-0.024	-0.228	0.000
176	A	181	GLY	0	0.037	0.026	7.387	-1.094	-1.094	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.012	0.000	10.133	0.451	0.451	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.043	-0.023	11.116	-0.043	-0.043	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.002	0.002	12.806	-1.654	-1.654	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.034	-0.003	7.966	0.978	0.978	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.853	0.925	11.377	16.199	16.199	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.057	-0.012	13.633	0.282	0.282	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.005	-0.040	11.360	0.371	0.371	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.876	0.963	5.722	36.013	36.013	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.041	0.024	10.836	1.730	1.730	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.026	0.007	12.638	-0.470	-0.470	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.731	-0.868	12.184	-20.851	-20.851	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.061	-0.032	7.631	-0.777	-0.777	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.076	-0.030	11.472	0.420	0.420	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.049	-0.002	14.266	1.124	1.124	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.050	-0.031	13.337	-0.417	-0.417	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.008	0.005	13.851	0.986	0.986	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.020	-0.011	12.073	-1.639	-1.639	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.013	0.018	11.421	-2.356	-2.356	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.041	0.013	8.247	-1.306	-1.306	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.073	0.051	10.251	-1.657	-1.657	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.096	0.023	8.730	-2.362	-2.362	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.026	-0.001	9.671	-1.083	-1.083	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.053	-0.034	7.285	1.336	1.336	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.706	-0.822	6.442	-41.835	-41.835	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.001	0.003	9.526	1.087	1.087	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.016	0.010	12.858	1.801	1.801	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.008	-0.016	10.235	0.261	0.261	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.014	0.007	11.658	0.988	0.988	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.044	0.029	13.806	1.228	1.228	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.091	-0.051	14.720	1.122	1.122	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.023	0.005	11.730	0.658	0.658	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.025	0.013	16.112	1.087	1.087	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.004	0.001	18.932	0.786	0.786	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.833	-0.891	17.528	-15.550	-15.550	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.047	-0.027	17.104	0.626	0.626	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.035	-0.006	21.233	0.595	0.595	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.066	-0.012	23.802	0.752	0.752	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.014	0.007	22.187	0.417	0.417	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.900	0.943	21.839	11.166	11.166	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.024	0.003	19.027	-0.117	-0.117	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.018	0.010	19.889	0.549	0.549	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.031	-0.003	18.309	0.781	0.781	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.009	0.006	19.598	-0.743	-0.743	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.044	-0.005	20.233	0.584	0.584	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.017	-0.023	20.454	-0.635	-0.635	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.865	-0.939	19.753	-13.941	-13.941	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.061	-0.002	13.194	0.243	0.243	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.011	0.018	18.502	-0.073	-0.073	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.837	-0.912	21.697	-12.164	-12.164	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.009	-0.015	16.785	-0.100	-0.100	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.031	0.013	17.456	0.207	0.207	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.919	0.985	20.722	11.567	11.567	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.060	-0.029	22.612	0.515	0.515	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.018	0.016	17.533	0.308	0.308	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.011	0.002	21.968	0.307	0.307	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.906	0.975	24.498	11.228	11.228	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.020	-0.001	23.297	0.451	0.451	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.007	-0.011	21.862	0.293	0.293	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.033	-0.009	25.078	0.311	0.311	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.001	-0.002	25.545	-0.336	-0.336	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.020	-0.011	23.634	0.141	0.141	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.060	0.042	25.944	0.412	0.412	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.037	0.001	27.518	-0.240	-0.240	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.960	-1.000	26.722	-11.181	-11.181	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.048	0.028	20.564	-0.168	-0.168	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.010	-0.007	24.105	-0.296	-0.296	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.897	0.949	26.468	9.882	9.882	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.801	0.898	21.683	13.711	13.711	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.017	0.017	21.568	-0.491	-0.491	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.034	0.010	22.987	0.490	0.490	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.055	0.037	23.417	0.487	0.487	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.790	-0.920	25.325	-10.904	-10.904	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.056	-0.016	25.615	0.196	0.196	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.005	0.003	22.245	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.900	0.930	24.052	10.881	10.881	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.016	0.009	26.401	0.270	0.270	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.028	-0.008	21.976	0.026	0.026	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.018	-0.001	21.454	0.002	0.002	0.000	0.000	0.000	0.000
255	A	260	GLN	0	0.003	-0.011	24.959	0.386	0.386	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.087	-0.027	27.885	0.298	0.298	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.044	-0.009	24.724	0.042	0.042	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.012	-0.006	27.673	-0.130	-0.130	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.041	0.000	28.078	0.128	0.128	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.075	-0.057	31.694	0.015	0.015	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.048	0.025	32.040	-0.216	-0.216	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.963	0.984	28.254	10.302	10.302	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.089	-0.028	29.343	0.153	0.153	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.030	-0.033	31.748	0.095	0.095	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.051	0.037	23.330	0.078	0.078	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.087	0.044	28.855	-0.078	-0.078	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.032	-0.022	30.570	0.111	0.111	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.031	-0.013	26.327	0.162	0.162	0.000	0.000	0.000	0.000
269	A	274	PHE	0	0.003	0.002	23.705	-0.186	-0.186	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.000	0.007	28.906	0.080	0.080	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.019	-0.002	32.005	0.221	0.221	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.013	0.009	27.684	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.013	-0.015	27.826	0.377	0.377	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.027	-0.004	28.662	-0.334	-0.334	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.019	0.010	27.255	-0.152	-0.152	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.041	0.043	24.505	-0.416	-0.416	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.019	-0.023	24.400	-0.503	-0.503	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.769	-0.854	25.974	-11.431	-11.431	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.025	-0.015	19.623	-0.413	-0.413	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.000	-0.025	20.264	-0.641	-0.641	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.953	-0.977	21.789	-11.364	-11.364	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.830	0.919	22.067	11.495	11.495	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.015	0.010	16.640	-0.633	-0.633	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.046	-0.017	17.648	-0.847	-0.847	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.009	-0.001	19.347	0.777	0.777	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.007	-0.022	18.743	-0.831	-0.831	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.840	-0.929	18.220	-14.919	-14.919	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.033	0.014	14.718	-0.103	-0.103	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.871	-0.911	16.833	-15.917	-15.917	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.865	0.924	19.223	12.808	12.808	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.728	0.876	13.136	19.940	19.940	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.008	0.016	18.133	-0.106	-0.106	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.029	-0.010	15.169	-1.094	-1.094	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.076	0.027	12.661	0.861	0.861	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.008	0.011	14.753	0.719	0.719	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.023	0.008	17.271	0.302	0.302	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.051	-0.027	17.314	0.670	0.670	0.000	0.000	0.000	0.000
298	A	303	LEU	0	0.017	0.006	15.759	0.410	0.410	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.024	0.034	19.417	0.495	0.495	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.107	-0.070	22.373	0.482	0.482	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.015	-0.010	24.166	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.080	-0.042	21.833	0.159	0.159	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.003	-0.004	19.204	-0.187	-0.187	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.006	-0.002	23.221	0.008	0.008	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.048	-0.025	25.479	0.299	0.299	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.026	-0.020	21.035	0.028	0.028	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.089	-0.044	21.072	0.160	0.160	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.816	-0.894	21.462	-10.769	-10.769	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.097	-0.059	21.275	-0.524	-0.524	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.959	-0.972	21.939	-11.144	-11.144	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.893	-0.930	19.377	-13.169	-13.169	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.811	-0.867	16.564	-14.718	-14.718	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.001	-0.002	14.525	-0.343	-0.343	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.043	-0.035	13.754	-0.937	-0.937	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.046	-0.028	10.376	0.437	0.437	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.893	-0.940	12.461	-15.992	-15.992	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.048	-0.046	12.591	-1.492	-1.492	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.028	0.018	5.798	0.600	0.600	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.821	-0.878	11.022	-20.933	-20.933	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.016	0.003	6.601	-3.832	-3.832	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.069	-0.061	10.269	-0.180	-0.180	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.007	-0.020	6.806	1.048	1.048	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.697	-0.827	5.672	-41.253	-41.253	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.108	-0.026	10.047	0.446	0.446	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.952	0.991	13.192	19.176	19.176	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.907	-0.955	14.118	-19.748	-19.748	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.027	-0.015	16.100	0.884	0.884	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.006	-0.002	18.097	-0.369	-0.369	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.028	-0.016	18.251	-0.568	-0.568	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.869	-0.944	18.765	-13.980	-13.980	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.817	-0.903	19.482	-14.549	-14.549	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.031	-0.012	12.757	-1.012	-1.012	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.905	0.966	15.494	13.469	13.469	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.017	-0.001	16.536	0.307	0.307	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.013	0.009	15.485	-0.075	-0.075	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.063	-0.045	10.852	-0.940	-0.940	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.040	0.012	13.319	0.060	0.060	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.835	-0.921	15.729	-14.573	-14.573	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.928	-0.969	11.926	-19.493	-19.493	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.033	-0.020	10.727	-0.102	-0.102	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.050	-0.008	12.819	0.505	0.505	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.044	-0.030	16.092	0.383	0.383	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.045	-0.011	10.493	-0.247	-0.247	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.039	-0.020	14.071	0.910	0.910	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.074	-0.034	12.994	-0.489	-0.489	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.925	-0.947	11.604	-12.712	-12.712	0.000	0.000	0.000	0.000

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