FMO DATABASE

FMODB ID: XV51P

Calculation Name: 1BL7-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-(4-fluorophenyl)-1-(4-piperidinyl)-5-(2-amino-4-pyrimidinyl)-imidazole

ligand 3-letter code: SB4

PDB ID: 1BL7

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	SB4=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5743690.251086
FMO2-HF: Nuclear repulsion	5603617.22298
FMO2-HF: Total energy	-140073.028106
FMO2-MP2: Total energy	-140482.693165

3D Structure

Snapshot

Ligand structure

SB4

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.
-271.366	-232.527	51.781	-29.657	-60.966	-0.031

Interactive mode: IFIE and PIEDA for fragment #347(A:800:SB4)

Summations of interaction energy for fragment #347(A:800:SB4)

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.
-271.366	-232.527	51.781	-29.657	-60.966	0.031

Interaction energy analysis for fragmet #347(A:800:SB4)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.030 / q_NPA : 1.027

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

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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	0.860	0.904	15.022	11.179	11.179	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.100	0.071	18.148	0.139	0.139	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.014	0.017	13.030	-0.377	-0.377	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.030	-0.021	14.078	0.507	0.507	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.965	0.984	15.750	11.065	11.065	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.008	0.000	14.302	0.543	0.543	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.948	-0.979	15.866	-14.604	-14.604	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.051	0.018	11.813	-0.068	-0.068	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.023	-0.015	13.006	0.146	0.146	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.943	0.973	14.858	13.128	13.128	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.005	0.004	11.692	-0.455	-0.455	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.021	-0.007	14.549	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.001	-0.008	6.437	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.921	-0.984	12.737	-11.522	-11.522	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.007	0.010	9.180	-0.214	-0.214	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.023	-0.010	10.865	0.627	0.627	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.854	-0.958	13.089	-11.522	-11.522	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.790	0.931	10.791	15.034	15.034	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.045	-0.045	8.506	-0.490	-0.490	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.000	-0.027	11.838	0.442	0.442	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.005	-0.009	12.725	-0.473	-0.473	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.001	0.006	9.684	-0.874	-0.874	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.011	-0.014	8.930	0.941	0.941	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.033	-0.013	8.100	-2.009	-2.009	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.007	0.004	2.916	0.205	0.891	0.067	-0.166	-0.585	0.000
26	A	31	GLY	0	0.031	0.023	4.720	-5.917	-5.807	-0.001	-0.008	-0.101	0.000
27	A	32	SER	0	-0.005	-0.004	5.769	1.494	1.494	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.015	-0.005	6.370	-1.761	-1.761	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.015	-0.005	7.116	2.830	2.830	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.040	-0.009	2.867	-6.472	-3.232	1.061	-0.873	-3.428	-0.008
31	A	36	GLY	0	0.057	0.028	5.853	3.725	3.725	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.017	-0.021	6.186	-4.275	-4.275	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.009	0.012	2.731	-1.698	2.283	1.093	-1.228	-3.846	0.012
34	A	39	CYS	0	-0.038	-0.009	5.084	-0.360	-0.201	-0.001	-0.009	-0.150	0.000
35	A	40	ALA	0	0.007	0.021	5.470	-0.652	-0.652	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.019	0.013	6.635	1.609	1.609	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.028	-0.017	9.555	-0.578	-0.578	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.708	-0.802	9.737	-15.023	-15.023	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.041	-0.040	11.743	0.499	0.499	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.898	0.951	13.882	12.335	12.335	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.006	-0.039	11.089	0.192	0.192	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.009	0.005	14.201	0.129	0.129	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.011	0.022	9.126	-0.441	-0.441	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.956	0.977	8.103	21.576	21.576	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.020	-0.018	5.716	-0.959	-0.959	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.023	0.005	2.891	-2.517	-0.054	1.629	-1.135	-2.958	0.009
47	A	52	VAL	0	-0.005	-0.001	2.405	-5.599	-3.770	1.734	-1.314	-2.249	-0.020
48	A	53	LYS	1	0.784	0.859	1.889	-2.274	-3.055	18.711	-6.509	-11.421	0.081
49	A	54	LYS	1	0.882	0.982	4.120	17.447	17.749	0.009	-0.071	-0.240	0.001
50	A	55	LEU	0	0.020	-0.004	6.755	-0.935	-0.935	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.022	-0.007	9.097	0.419	0.419	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.895	0.973	11.733	16.326	16.326	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.029	0.013	12.332	-0.285	-0.285	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.061	0.015	13.655	0.024	0.024	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.029	-0.010	14.977	1.012	1.012	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.017	-0.007	17.747	0.464	0.464	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.136	0.052	18.631	-0.357	-0.357	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.024	0.027	15.713	-0.317	-0.317	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.010	-0.018	12.783	-0.131	-0.131	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.019	0.030	14.114	-0.487	-0.487	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.869	0.950	14.922	12.832	12.832	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.829	0.939	10.387	20.257	20.257	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.010	-0.022	10.109	-0.966	-0.966	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.053	0.040	9.845	-0.353	-0.353	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.774	0.873	11.247	16.793	16.793	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.845	-0.908	4.008	-22.953	-22.500	0.005	-0.064	-0.394	0.000
67	A	72	LEU	0	-0.035	-0.004	6.542	-0.740	-0.740	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.902	0.931	8.058	13.516	13.516	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.018	0.019	7.466	0.200	0.200	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.028	-0.026	2.217	-1.341	-0.825	1.142	-0.309	-1.348	-0.003
71	A	76	LYS	1	0.789	0.880	6.157	13.894	13.894	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.035	-0.002	9.129	0.564	0.564	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.082	-0.033	7.945	0.411	0.411	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.955	0.977	9.374	14.098	14.098	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.071	0.043	11.438	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.839	-0.913	11.855	-16.697	-16.697	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.010	-0.013	11.136	-0.420	-0.420	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.028	-0.007	8.736	-1.683	-1.683	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.058	-0.019	2.620	-1.352	-0.484	1.974	-0.538	-2.305	0.002
80	A	85	GLY	0	0.082	0.039	6.006	1.810	1.810	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.032	0.011	3.058	-2.684	-1.757	0.101	-0.313	-0.715	0.002
82	A	87	LEU	0	-0.014	-0.011	4.778	0.799	0.908	-0.001	-0.005	-0.103	0.000
83	A	88	ASP	-1	-0.847	-0.921	5.305	-14.028	-14.028	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.027	0.010	4.981	-0.777	-0.722	-0.001	-0.005	-0.049	0.000
85	A	90	PHE	0	-0.021	-0.006	7.093	0.746	0.746	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.010	-0.016	9.967	-0.387	-0.387	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.026	-0.011	12.773	0.282	0.282	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.052	-0.004	15.636	0.470	0.470	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.929	0.964	17.876	9.721	9.721	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.005	0.006	20.635	0.188	0.188	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.039	0.015	19.758	-0.317	-0.317	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.916	-0.965	20.923	-9.387	-9.387	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.901	-0.938	20.145	-10.269	-10.269	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.066	-0.032	13.014	-0.547	-0.547	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.036	-0.041	16.702	0.160	0.160	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.924	-0.957	12.447	-15.050	-15.050	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.029	0.004	7.823	0.413	0.413	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.020	0.003	6.650	-0.925	-0.925	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.005	-0.004	2.455	-1.649	0.436	2.002	-1.406	-2.681	0.014
100	A	105	VAL	0	0.022	0.014	2.573	-7.625	-5.176	2.598	-1.729	-3.318	-0.006
101	A	106	THR	0	-0.011	-0.026	2.584	-3.107	0.642	3.513	-1.360	-5.902	0.010
102	A	107	HIS	0	0.088	0.031	4.089	-2.249	-1.689	0.003	-0.086	-0.477	0.000
103	A	108	LEU	0	-0.046	-0.023	2.345	-11.992	-7.586	2.672	-2.542	-4.536	-0.008
104	A	109	MET	0	-0.004	-0.003	1.989	-5.508	-7.825	10.920	-3.314	-5.289	0.021
105	A	110	GLY	0	-0.039	-0.017	2.996	-6.295	-4.717	0.095	-0.663	-1.010	-0.007
106	A	111	ALA	0	0.033	0.020	5.639	-3.208	-3.208	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.863	-0.914	4.902	-45.941	-45.941	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.066	0.015	7.000	3.310	3.310	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.035	0.020	8.317	4.972	4.972	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.136	-0.043	8.412	0.742	0.742	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.077	0.002	11.434	0.980	0.980	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.042	0.038	13.045	1.614	1.614	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.890	0.943	10.635	28.185	28.185	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.071	-0.013	15.849	1.011	1.011	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.086	-0.068	18.641	1.479	1.479	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.951	1.002	19.473	11.722	11.722	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.020	0.002	16.898	0.205	0.205	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.031	-0.005	21.250	0.495	0.495	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.715	-0.875	22.761	-12.427	-12.427	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.862	-0.919	24.005	-11.905	-11.905	0.000	0.000	0.000	0.000
121	A	126	HIS	0	-0.016	-0.017	19.406	-0.531	-0.531	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.011	-0.001	19.016	-1.025	-1.025	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.006	-0.023	19.915	-0.606	-0.606	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.048	0.037	17.643	-0.282	-0.282	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.008	-0.003	13.818	-0.742	-0.742	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.026	-0.025	16.033	-0.838	-0.838	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.039	-0.047	17.788	-0.487	-0.487	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.021	-0.016	15.158	-0.480	-0.480	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.056	-0.018	12.918	-0.596	-0.596	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.011	-0.022	15.153	-0.113	-0.113	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.837	0.920	16.769	15.388	15.388	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.022	0.013	14.678	0.290	0.290	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.021	-0.023	14.730	0.187	0.187	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.863	0.927	16.916	12.868	12.868	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.019	0.020	12.709	0.527	0.527	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.025	-0.022	12.130	0.068	0.068	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.076	-0.078	15.221	1.060	1.060	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.087	0.000	18.403	0.722	0.722	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.037	0.013	16.089	0.536	0.536	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.924	-0.955	17.670	-12.493	-12.493	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.053	-0.012	12.404	-0.467	-0.467	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.007	-0.013	15.512	0.003	0.003	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.025	-0.020	8.016	2.297	2.297	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.852	0.904	12.061	17.065	17.065	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.928	-0.962	8.487	-32.973	-32.973	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.050	0.035	9.343	-3.717	-3.717	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.912	0.963	6.584	40.152	40.152	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.084	0.035	8.103	-3.415	-3.415	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.033	-0.022	4.609	1.979	2.087	-0.001	-0.005	-0.103	0.000
150	A	155	ASN	0	-0.087	-0.052	3.503	-25.331	-24.686	0.009	-0.226	-0.428	-0.002
151	A	156	LEU	0	-0.009	0.003	5.148	3.327	3.393	-0.001	-0.001	-0.064	0.000
152	A	157	ALA	0	-0.013	-0.006	5.709	-0.867	-0.867	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.007	-0.023	7.104	3.271	3.271	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.069	0.005	10.336	-0.826	-0.826	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.942	-0.984	11.617	-17.054	-17.054	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.826	-0.907	14.757	-15.151	-15.151	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.081	-0.069	15.155	0.137	0.137	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.911	-0.929	12.340	-16.980	-16.980	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.056	-0.029	10.656	-2.040	-2.040	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.882	0.939	6.640	24.676	24.676	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.037	-0.011	8.405	-3.726	-3.726	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.007	-0.001	2.810	-1.732	0.202	0.339	-0.412	-1.862	-0.001
163	A	168	ASP	-1	-0.919	-0.954	2.515	-102.274	-93.792	2.111	-5.354	-5.239	-0.066
164	A	169	PHE	0	0.015	-0.004	4.815	2.710	2.887	-0.001	-0.012	-0.165	0.000
165	A	170	GLY	0	0.014	0.022	8.162	-1.400	-1.400	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.020	-0.044	10.343	0.555	0.555	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.052	0.003	9.151	0.099	0.099	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.886	0.948	5.547	39.569	39.569	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.015	0.002	10.712	-0.083	-0.083	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.048	-0.051	11.979	0.106	0.106	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.951	-0.986	14.045	-15.025	-15.025	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.860	-0.926	15.569	-16.360	-16.360	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.869	-0.898	11.413	-26.173	-26.173	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.093	-0.034	11.919	-0.868	-0.868	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.055	0.027	15.793	1.127	1.127	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.040	0.027	17.605	-0.615	-0.615	0.000	0.000	0.000	0.000
177	A	182	TYR	0	0.013	0.005	18.608	-0.385	-0.385	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.023	0.000	13.658	-0.822	-0.822	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.084	0.011	11.138	0.293	0.293	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.124	-0.075	9.400	-0.756	-0.756	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.855	0.900	11.420	17.045	17.045	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.037	0.009	14.717	0.342	0.342	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.040	-0.049	12.648	0.030	0.030	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.935	0.982	13.109	21.395	21.395	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.065	0.038	16.914	0.697	0.697	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.031	0.006	20.395	-0.130	-0.130	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.755	-0.881	22.940	-13.510	-13.510	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.010	0.015	17.244	0.191	0.191	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.123	-0.035	19.320	-0.450	-0.450	0.000	0.000	0.000	0.000
190	A	195	LEU	0	0.000	-0.016	20.623	0.028	0.028	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.073	-0.032	21.158	0.552	0.552	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.001	0.009	24.392	0.419	0.419	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.001	-0.010	26.201	0.527	0.527	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.001	0.005	24.947	-0.524	-0.524	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.009	0.002	18.305	-0.104	-0.104	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.108	0.061	22.886	-0.126	-0.126	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.122	0.026	19.522	-0.876	-0.876	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.010	0.005	19.860	-0.735	-0.735	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.066	-0.030	17.656	-0.073	-0.073	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.727	-0.843	15.379	-20.620	-20.620	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.033	-0.014	17.024	-0.634	-0.634	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.023	-0.011	18.751	0.604	0.604	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.005	-0.011	14.271	0.050	0.050	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.029	0.017	15.478	-0.676	-0.676	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.062	0.032	16.761	0.212	0.212	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.094	-0.034	16.729	0.427	0.427	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.000	-0.003	11.872	-0.058	-0.058	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.005	0.021	15.701	0.134	0.134	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.010	-0.013	18.671	0.500	0.500	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.835	-0.896	14.875	-20.893	-20.893	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.024	0.011	14.667	0.147	0.147	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.011	0.021	18.386	0.606	0.606	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.082	-0.047	21.763	0.498	0.498	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.038	0.009	19.329	0.461	0.461	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.848	0.917	19.617	14.418	14.418	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.015	0.010	16.300	0.159	0.159	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.036	0.029	18.520	0.797	0.797	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.006	-0.015	19.887	0.874	0.874	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.005	0.008	18.940	-0.584	-0.584	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.026	0.004	19.917	0.575	0.575	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.068	-0.060	20.198	-0.820	-0.820	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.855	-0.916	21.505	-12.856	-12.856	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.063	0.013	19.759	0.274	0.274	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.007	0.006	22.748	0.177	0.177	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.855	-0.933	24.604	-12.446	-12.446	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.042	0.007	18.333	-0.035	-0.035	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.006	0.008	23.414	0.052	0.052	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.930	0.971	25.680	10.979	10.979	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.045	-0.016	23.305	0.361	0.361	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.003	0.013	22.005	0.183	0.183	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.002	-0.011	25.929	0.339	0.339	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.931	0.986	28.134	11.362	11.362	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.002	-0.005	25.700	0.295	0.295	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.011	-0.015	26.874	0.204	0.204	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.001	0.017	29.888	0.277	0.277	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.016	-0.016	31.592	-0.247	-0.247	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.005	-0.006	31.348	0.133	0.133	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.045	0.038	33.826	0.264	0.264	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.017	-0.009	36.626	-0.124	-0.124	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.874	-0.940	36.749	-8.737	-8.737	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.064	0.027	30.126	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.055	0.021	33.769	-0.149	-0.149	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.870	0.946	35.468	7.985	7.985	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.786	0.875	32.423	9.779	9.779	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.043	0.009	30.406	-0.307	-0.307	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.057	0.015	30.989	0.284	0.284	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.007	0.015	31.002	0.432	0.432	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.854	-0.947	32.882	-8.057	-8.057	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.024	0.009	32.789	0.160	0.160	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.007	0.008	30.386	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.932	0.977	32.088	8.718	8.718	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.007	-0.006	35.027	0.247	0.247	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.006	0.007	29.993	-0.054	-0.054	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.015	0.017	30.617	0.106	0.106	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.046	-0.030	33.956	0.130	0.130	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.117	-0.058	35.762	0.196	0.196	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.060	-0.035	31.807	0.007	0.007	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.005	-0.005	36.449	0.133	0.133	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.010	0.006	37.107	-0.076	-0.076	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.019	-0.015	32.654	0.069	0.069	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.013	0.013	35.872	-0.132	-0.132	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.929	0.986	31.166	9.829	9.829	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.035	-0.009	31.611	0.182	0.182	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.004	-0.009	33.057	-0.270	-0.270	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.071	0.008	26.529	-0.046	-0.046	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.050	0.042	30.264	-0.286	-0.286	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.040	-0.023	32.771	0.081	0.081	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.065	-0.014	27.282	0.014	0.014	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.029	-0.028	23.930	-0.332	-0.332	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.003	-0.004	28.392	0.198	0.198	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.036	-0.015	30.009	-0.228	-0.228	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.013	0.020	27.340	-0.208	-0.208	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.042	0.015	28.204	0.686	0.686	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.043	0.010	29.446	-0.274	-0.274	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.031	0.018	29.275	0.001	0.001	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.038	0.019	25.295	-0.248	-0.248	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.054	-0.037	26.359	-0.328	-0.328	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.807	-0.892	28.578	-10.192	-10.192	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.020	0.015	23.390	-0.048	-0.048	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.033	-0.001	21.958	-0.299	-0.299	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.947	-0.988	25.236	-10.094	-10.094	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.841	0.929	27.618	10.295	10.295	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.027	0.001	20.622	-0.221	-0.221	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.039	-0.012	21.259	-0.326	-0.326	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.020	0.023	24.795	0.501	0.501	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.001	-0.007	26.563	-0.372	-0.372	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.843	-0.923	27.500	-10.423	-10.423	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.008	0.012	25.287	0.006	0.006	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.800	-0.893	26.875	-10.616	-10.616	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.754	0.857	29.688	9.329	9.329	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.675	0.829	22.423	13.434	13.434	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.004	0.024	24.356	0.181	0.181	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.051	0.004	24.256	-0.569	-0.569	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.052	0.021	20.556	0.204	0.204	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.027	-0.004	22.371	0.106	0.106	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.003	0.007	25.078	0.182	0.182	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.028	-0.018	23.103	0.280	0.280	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.031	-0.008	21.374	0.195	0.195	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.044	0.035	25.007	0.210	0.210	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.119	-0.069	27.062	0.282	0.282	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.012	-0.011	28.480	-0.139	-0.139	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.092	-0.065	22.904	-0.085	-0.085	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.001	-0.001	21.894	-0.362	-0.362	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.013	0.013	26.252	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.033	-0.029	27.106	0.128	0.128	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.045	-0.031	22.985	-0.166	-0.166	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.091	-0.033	24.750	0.238	0.238	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.823	-0.906	25.335	-10.157	-10.157	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.058	-0.019	25.798	-0.280	-0.280	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.973	-0.984	26.742	-9.796	-9.796	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.909	-0.953	21.957	-12.851	-12.851	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.782	-0.841	21.503	-13.167	-13.167	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.007	0.008	18.733	0.251	0.251	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.023	-0.017	19.684	-0.519	-0.519	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.015	-0.024	15.950	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.900	-0.929	17.362	-11.570	-11.570	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.016	-0.027	18.049	-0.446	-0.446	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.030	-0.010	12.697	-0.304	-0.304	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.873	-0.921	17.562	-11.256	-11.256	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.030	-0.023	16.225	-0.799	-0.799	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.034	-0.021	17.945	0.015	0.015	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.005	0.006	14.142	0.355	0.355	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.739	-0.853	15.740	-15.229	-15.229	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.045	-0.023	19.572	0.056	0.056	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.890	0.958	21.836	10.813	10.813	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.936	-0.966	22.430	-11.043	-11.043	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.004	0.006	20.961	0.335	0.335	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.017	0.004	23.408	-0.293	-0.293	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.031	-0.010	20.203	-0.258	-0.258	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.863	-0.958	20.399	-10.757	-10.757	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.858	-0.918	21.975	-9.727	-9.727	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.022	-0.008	17.066	-0.343	-0.343	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.902	0.977	16.854	11.207	11.207	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.031	0.007	17.275	-0.055	-0.055	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.000	0.009	17.060	-0.028	-0.028	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.071	-0.062	12.075	-0.501	-0.501	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.025	-0.001	13.551	-0.305	-0.305	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.820	-0.896	15.509	-10.661	-10.661	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.889	-0.941	12.306	-13.105	-13.105	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.039	-0.002	10.267	-0.367	-0.367	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.052	-0.031	12.002	0.005	0.005	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.072	-0.042	14.876	0.121	0.121	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.048	-0.012	8.622	-0.025	-0.025	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.014	-0.008	12.382	0.458	0.458	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.083	-0.046	11.125	-0.410	-0.410	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.924	-0.945	10.004	-13.141	-13.141	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:800:SB4)