FMO DATABASE

FMODB ID: XM9ZX

Calculation Name: 3GC7-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1h)-one

ligand 3-letter code: B45

PDB ID: 3GC7

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	B45=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5801230.82113
FMO2-HF: Nuclear repulsion	5659481.904586
FMO2-HF: Total energy	-141748.916544
FMO2-MP2: Total energy	-142159.693152

3D Structure

Snapshot

Ligand structure

B45

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.
-261.532	-227.263	72.171	-29.904	-76.536	0.075

Interactive mode: IFIE and PIEDA for fragment #347(A:361:B45)

Summations of interaction energy for fragment #347(A:361:B45)

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.
-261.532	-227.263	72.171	-29.904	-76.536	-0.075

Interaction energy analysis for fragmet #347(A:361:B45)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.924 / q_NPA : 1.001

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	0.907	15.560	11.778	11.778	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.085	0.061	18.758	0.010	0.010	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.020	0.015	13.338	-0.271	-0.271	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.032	-0.025	14.915	0.633	0.633	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.959	0.971	16.414	12.054	12.054	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.049	0.019	14.683	0.395	0.395	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.842	-0.855	15.710	-14.683	-14.683	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.013	-0.017	11.434	0.302	0.302	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.018	0.000	11.579	0.332	0.332	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.827	0.851	13.889	13.254	13.254	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.008	0.021	11.683	-0.103	-0.103	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.006	-0.003	14.432	0.375	0.375	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.019	0.009	6.229	-0.549	-0.549	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.919	-0.971	13.210	-12.102	-12.102	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.008	0.001	10.401	-0.612	-0.612	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.040	-0.013	11.714	0.866	0.866	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.856	-0.952	14.335	-11.099	-11.099	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.811	0.907	13.055	14.340	14.340	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.058	-0.040	9.846	-0.140	-0.140	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.028	0.016	13.040	0.291	0.291	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.009	-0.017	12.724	-0.336	-0.336	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.018	0.002	10.006	-0.595	-0.595	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.033	-0.012	8.942	0.425	0.425	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.011	-0.004	7.540	-0.879	-0.879	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.028	-0.009	2.889	-1.033	-0.056	1.707	-0.455	-2.229	0.002
26	A	31	GLY	0	-0.014	-0.007	5.416	-1.549	-1.549	0.000	0.000	0.000	0.000
27	A	32	SER	0	0.021	0.006	5.987	0.152	0.152	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.007	-0.006	4.817	-1.230	-1.230	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.002	-0.003	5.739	1.939	1.939	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.000	-0.001	2.562	-6.895	-4.642	7.354	-1.749	-7.857	-0.024
31	A	36	GLY	0	0.015	0.019	4.838	1.552	1.653	-0.001	-0.008	-0.092	0.000
32	A	37	SER	0	-0.047	-0.026	6.105	-1.295	-1.295	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.018	0.005	2.184	-2.875	-0.545	3.732	-1.175	-4.887	0.003
34	A	39	CYS	0	-0.010	0.012	5.078	0.461	0.652	-0.001	-0.023	-0.168	0.000
35	A	40	ALA	0	0.033	0.028	4.748	-0.529	-0.205	0.000	-0.026	-0.298	0.000
36	A	41	ALA	0	-0.008	-0.013	5.877	0.285	0.333	-0.001	-0.001	-0.047	0.000
37	A	42	PHE	0	-0.032	-0.018	9.265	0.042	0.042	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.690	-0.810	11.031	-14.175	-14.175	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.030	-0.042	12.888	0.519	0.519	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.892	0.954	15.346	11.761	11.761	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.007	-0.032	12.755	0.304	0.304	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.008	0.009	14.700	0.199	0.199	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.032	0.026	9.185	-0.086	-0.086	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.912	0.967	7.982	15.091	15.091	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.011	0.002	5.737	-0.435	-0.435	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.008	0.000	2.030	0.218	-0.147	6.368	-1.732	-4.272	-0.001
47	A	52	VAL	0	0.007	0.002	3.530	-3.856	-2.530	1.098	-0.447	-1.977	-0.005
48	A	53	LYS	1	0.853	0.872	2.775	43.385	47.618	3.658	-1.644	-6.247	0.007
49	A	54	LYS	1	0.857	0.936	4.084	19.851	19.883	0.044	0.183	-0.261	0.001
50	A	55	LEU	0	0.017	-0.006	6.383	-1.988	-1.988	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.028	0.002	9.053	2.416	2.416	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.908	0.954	10.744	16.898	16.898	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.057	0.057	11.877	-0.416	-0.416	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.034	-0.005	13.726	0.053	0.053	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.020	-0.004	13.089	2.002	2.002	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.009	-0.024	16.064	0.701	0.701	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.106	0.045	17.947	-0.610	-0.610	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.001	0.007	14.208	-0.546	-0.546	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.003	-0.002	11.331	-0.124	-0.124	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.070	0.050	13.952	-0.993	-0.993	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.835	0.935	14.910	14.898	14.898	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.889	0.937	10.491	23.176	23.176	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.010	0.007	10.216	-2.015	-2.015	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.026	0.025	10.066	-0.462	-0.462	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.777	0.857	10.910	20.823	20.823	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.822	-0.878	4.507	-39.714	-39.517	0.000	-0.008	-0.188	0.000
67	A	72	LEU	0	-0.020	-0.002	6.976	-0.441	-0.441	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.891	0.935	8.025	15.906	15.906	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.004	0.010	7.559	0.659	0.659	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.020	-0.019	2.518	-1.688	-0.242	1.177	-0.757	-1.866	0.004
71	A	76	LYS	1	0.780	0.866	6.388	16.022	16.022	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.044	-0.018	8.989	0.797	0.797	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.087	-0.016	7.897	1.211	1.211	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.957	0.962	9.533	14.256	14.256	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.084	0.043	11.234	0.147	0.147	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.819	-0.891	11.196	-15.571	-15.571	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.002	0.007	10.503	0.091	0.091	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.035	-0.018	7.830	-1.497	-1.497	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.063	-0.022	2.845	-1.851	0.015	1.358	-0.559	-2.665	0.000
80	A	85	GLY	0	0.080	0.043	5.441	-0.220	-0.220	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.067	-0.027	3.366	-2.238	-1.677	0.029	-0.153	-0.437	0.001
82	A	87	LEU	0	-0.006	-0.002	5.879	1.437	1.437	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.840	-0.910	6.798	-14.387	-14.387	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.019	0.006	6.331	-1.844	-1.844	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.008	0.001	8.140	1.177	1.177	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.002	-0.024	10.391	-0.778	-0.778	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.006	0.005	13.160	0.425	0.425	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.048	-0.001	15.976	0.624	0.624	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.929	0.939	18.297	10.556	10.556	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.001	0.003	21.087	0.299	0.299	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.078	0.036	19.617	-0.501	-0.501	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.912	-0.972	20.976	-10.824	-10.824	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.919	-0.941	20.478	-11.681	-11.681	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.063	-0.017	13.058	-0.613	-0.613	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.044	-0.055	16.637	-0.642	-0.642	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.888	-0.922	12.452	-17.861	-17.861	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.013	-0.002	7.580	0.796	0.796	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.001	0.003	6.765	-1.756	-1.756	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.025	0.012	2.535	-0.670	1.073	0.991	-0.927	-1.806	0.008
100	A	105	VAL	0	0.008	0.008	2.588	-7.670	-5.329	0.671	-1.216	-1.797	-0.019
101	A	106	THR	0	0.010	-0.014	2.417	-2.415	-0.840	4.981	-1.240	-5.317	-0.002
102	A	107	HIS	0	0.106	0.037	4.338	-0.302	0.343	0.000	-0.175	-0.470	0.000
103	A	108	LEU	0	-0.068	-0.028	1.951	-19.707	-16.968	7.164	-4.062	-5.840	-0.031
104	A	109	MET	0	-0.025	-0.014	1.729	-3.752	-12.854	18.538	-5.231	-4.204	0.040
105	A	110	GLY	0	0.009	0.001	2.088	-9.201	-8.533	3.784	-0.951	-3.501	0.022
106	A	111	ALA	0	-0.005	-0.003	2.627	-11.110	-8.428	2.329	-1.180	-3.830	-0.010
107	A	112	ASP	-1	-0.852	-0.912	2.910	-44.168	-42.359	1.197	0.037	-3.043	-0.013
108	A	113	LEU	0	0.070	0.020	3.965	2.174	2.365	0.011	-0.027	-0.174	0.000
109	A	114	ASN	0	-0.022	-0.006	7.156	4.200	4.200	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.079	-0.062	5.316	2.999	2.999	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.021	-0.005	6.518	1.830	1.830	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.033	0.022	8.972	1.486	1.486	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.933	0.986	9.988	24.121	24.121	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.128	-0.072	13.038	0.830	0.830	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.003	0.010	14.716	0.880	0.880	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.929	0.980	17.152	10.961	10.961	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.016	0.004	14.268	0.262	0.262	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.022	-0.016	18.791	0.314	0.314	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.752	-0.878	20.641	-11.646	-11.646	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.868	-0.929	22.077	-11.808	-11.808	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.047	0.021	14.144	0.014	0.014	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.023	-0.026	17.320	-0.755	-0.755	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.036	-0.020	18.206	-0.501	-0.501	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.062	0.044	14.957	-0.343	-0.343	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.018	-0.008	11.679	-0.722	-0.722	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.017	-0.031	14.401	-0.899	-0.899	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.023	-0.014	16.707	-0.505	-0.505	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.008	-0.005	13.293	-0.438	-0.438	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.041	-0.014	11.985	-0.712	-0.712	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.000	-0.011	14.199	-0.299	-0.299	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.806	0.901	15.861	14.079	14.079	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.013	0.000	13.704	0.176	0.176	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.030	-0.033	14.089	-0.274	-0.274	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.869	0.940	15.895	12.496	12.496	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.042	0.041	12.181	0.233	0.233	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.001	0.005	10.582	0.180	0.180	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.090	-0.067	14.270	0.885	0.885	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.060	-0.022	17.660	0.686	0.686	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.004	0.001	15.228	0.535	0.535	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.948	-0.978	17.376	-13.215	-13.215	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.044	0.003	11.714	-0.613	-0.613	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.040	-0.033	15.168	0.243	0.243	0.000	0.000	0.000	0.000
143	A	148	HIS	0	0.002	-0.008	8.084	1.668	1.668	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.843	0.872	11.306	19.366	19.366	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.896	-0.957	6.777	-34.259	-34.259	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.050	0.044	8.332	-3.340	-3.340	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.958	0.974	5.054	40.680	40.680	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.080	0.037	8.906	-2.466	-2.466	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.003	-0.014	4.754	1.654	1.761	-0.001	-0.007	-0.099	0.000
150	A	155	ASN	0	-0.099	-0.041	4.093	-15.794	-15.258	0.000	-0.046	-0.490	0.000
151	A	156	LEU	0	-0.016	0.004	6.166	2.102	2.102	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.019	0.008	3.095	-1.595	-0.878	1.267	-0.416	-1.567	0.000
153	A	158	VAL	0	-0.009	-0.010	4.048	2.016	2.003	0.018	0.269	-0.274	0.000
154	A	159	ASN	0	-0.011	-0.009	6.275	-0.071	-0.071	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.954	-0.996	7.860	-15.661	-15.661	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.899	-0.927	11.185	-13.063	-13.063	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.124	-0.067	11.385	0.076	0.076	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.835	-0.888	10.264	-15.152	-15.152	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.015	-0.016	8.585	-1.180	-1.180	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.834	0.901	5.477	20.919	20.919	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.013	-0.003	6.625	-3.050	-3.050	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.006	0.000	2.329	-4.743	-1.034	2.454	-0.935	-5.229	0.001
163	A	168	ASP	-1	-0.891	-0.948	2.648	-101.759	-93.357	2.245	-5.243	-5.404	-0.059
164	A	169	PHE	0	-0.016	-0.016	5.561	3.257	3.257	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.020	0.009	8.310	0.753	0.753	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.027	-0.020	6.220	1.920	1.920	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.090	0.014	9.353	1.353	1.353	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.952	0.920	7.525	17.226	17.226	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.045	-0.026	5.487	1.519	1.519	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.025	-0.004	10.013	2.486	2.486	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.866	-0.944	12.430	-16.766	-16.766	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.951	-0.969	13.442	-18.448	-18.448	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.857	-0.928	7.676	-29.927	-29.927	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.048	0.010	9.924	-0.607	-0.607	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.028	-0.017	12.904	1.587	1.587	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.019	0.016	15.186	-0.469	-0.469	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.003	-0.001	16.624	-0.177	-0.177	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.006	0.010	11.389	-0.694	-0.694	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.069	0.019	9.887	0.253	0.253	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.102	-0.082	7.043	-0.570	-0.570	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.840	0.890	9.508	17.373	17.373	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.052	-0.008	13.156	0.415	0.415	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.036	-0.055	11.628	0.264	0.264	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.898	0.962	11.920	21.869	21.869	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.046	0.027	15.503	0.827	0.827	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.008	0.008	18.918	-0.269	-0.269	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.741	-0.862	21.336	-13.883	-13.883	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.017	-0.006	15.335	0.072	0.072	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.074	-0.020	17.224	-0.399	-0.399	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.011	-0.018	18.227	0.124	0.124	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.055	-0.015	19.236	0.308	0.308	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.006	-0.008	22.235	0.521	0.521	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.008	-0.011	24.279	0.594	0.594	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.001	0.005	23.641	-0.878	-0.878	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.040	0.071	16.713	-0.282	-0.282	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.086	0.039	21.077	-0.410	-0.410	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.089	0.025	19.002	-0.184	-0.184	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.017	0.003	19.471	-0.621	-0.621	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.056	-0.032	16.304	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.717	-0.849	14.760	-20.938	-20.938	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.004	0.012	16.687	-0.464	-0.464	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.003	0.005	17.717	0.533	0.533	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.008	-0.014	13.761	0.031	0.031	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.010	0.008	15.882	-0.469	-0.469	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.040	0.019	17.238	0.282	0.282	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.076	-0.038	16.336	0.426	0.426	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.013	-0.001	12.335	-0.061	-0.061	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.026	0.030	16.238	0.237	0.237	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.003	-0.008	18.610	0.499	0.499	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.836	-0.882	15.116	-19.234	-19.234	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.009	0.006	13.488	0.246	0.246	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.020	0.018	17.379	0.631	0.631	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.087	-0.052	20.635	0.571	0.571	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.002	0.014	18.183	0.474	0.474	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.858	0.919	18.974	13.909	13.909	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.024	0.020	16.210	0.107	0.107	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.025	0.023	18.526	0.749	0.749	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.012	-0.016	18.919	0.828	0.828	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.019	0.018	17.915	-0.650	-0.650	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.007	-0.008	18.909	0.555	0.555	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.007	-0.029	18.441	-0.823	-0.823	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.861	-0.926	19.093	-12.990	-12.990	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.055	0.020	16.871	0.436	0.436	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.021	-0.003	20.403	0.233	0.233	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.870	-0.934	22.677	-12.241	-12.241	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.058	0.013	16.770	-0.089	-0.089	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.018	0.000	21.692	0.173	0.173	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.948	0.967	23.986	10.734	10.734	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.012	0.007	21.924	0.379	0.379	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.000	0.006	20.406	0.215	0.215	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.023	-0.023	24.790	0.341	0.341	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.942	0.979	28.276	10.090	10.090	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.006	0.008	25.266	0.341	0.341	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.020	-0.022	25.911	0.313	0.313	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.003	0.020	29.034	0.244	0.244	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.000	-0.004	30.387	-0.271	-0.271	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.003	-0.009	29.824	0.119	0.119	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.050	0.042	32.414	0.265	0.265	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.017	-0.011	35.038	-0.154	-0.154	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.938	-0.981	35.308	-8.972	-8.972	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.053	0.028	28.510	-0.047	-0.047	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.013	-0.004	31.860	-0.199	-0.199	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.903	0.949	33.376	7.983	7.983	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.771	0.860	30.506	9.889	9.889	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.044	0.010	28.324	-0.347	-0.347	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.053	0.020	28.780	0.263	0.263	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.021	0.001	27.281	0.354	0.354	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.903	-0.961	29.569	-8.480	-8.480	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.020	0.006	28.814	0.133	0.133	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.017	0.010	27.069	0.080	0.080	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.905	0.951	28.921	9.148	9.148	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.028	-0.031	31.933	0.292	0.292	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.027	0.027	27.799	0.034	0.034	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.033	0.030	28.087	0.110	0.110	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.026	-0.023	31.474	0.267	0.267	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.101	-0.046	33.228	0.238	0.238	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.060	-0.025	29.717	0.070	0.070	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.006	-0.009	34.419	0.161	0.161	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.000	0.000	35.253	-0.285	-0.285	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.023	-0.015	30.815	0.144	0.144	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.006	0.013	34.817	-0.130	-0.130	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.857	0.920	30.831	9.595	9.595	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.039	-0.006	31.231	0.247	0.247	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.010	0.006	32.916	-0.269	-0.269	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.102	0.029	26.517	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.039	0.032	30.853	-0.207	-0.207	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.054	-0.037	33.103	0.092	0.092	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.044	-0.005	27.716	0.027	0.027	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.025	-0.019	24.268	-0.216	-0.216	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.018	0.010	28.561	0.169	0.169	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.036	-0.019	29.479	-0.176	-0.176	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.024	0.001	26.872	-0.064	-0.064	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.025	0.001	27.105	0.587	0.587	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.040	0.009	28.763	-0.241	-0.241	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.004	0.007	28.638	-0.049	-0.049	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.055	0.027	24.644	-0.232	-0.232	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.042	-0.026	26.122	-0.322	-0.322	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.763	-0.843	28.507	-9.918	-9.918	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.006	0.005	22.757	-0.099	-0.099	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.015	-0.015	22.266	-0.303	-0.303	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.916	-0.956	25.587	-9.881	-9.881	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.824	0.892	27.867	9.922	9.922	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.004	0.019	21.425	-0.310	-0.310	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.055	-0.016	20.964	-0.354	-0.354	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.000	0.012	24.479	0.479	0.479	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.004	-0.007	25.474	-0.416	-0.416	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.840	-0.907	26.223	-10.573	-10.573	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.032	0.004	24.156	0.253	0.253	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.823	-0.896	25.826	-10.732	-10.732	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.832	0.907	28.754	9.485	9.485	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.684	0.837	21.718	13.516	13.516	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.006	0.015	24.715	0.165	0.165	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.056	0.007	24.098	-0.532	-0.532	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.070	0.022	20.020	0.174	0.174	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.007	-0.003	22.028	0.193	0.193	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.005	-0.003	24.112	0.178	0.178	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.012	-0.012	22.932	0.317	0.317	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.022	-0.007	20.201	0.111	0.111	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.040	0.037	24.077	0.210	0.210	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.118	-0.064	26.242	0.321	0.321	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.034	0.000	27.305	-0.104	-0.104	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.082	-0.065	21.706	-0.057	-0.057	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.010	-0.001	20.420	-0.301	-0.301	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.004	0.009	24.737	-0.025	-0.025	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.051	-0.026	25.096	0.357	0.357	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.038	-0.036	20.641	-0.166	-0.166	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.110	-0.052	23.397	0.224	0.224	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.810	-0.906	23.979	-9.835	-9.835	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.076	-0.031	24.618	-0.330	-0.330	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.976	-0.980	26.468	-9.452	-9.452	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.899	-0.947	20.766	-12.197	-12.197	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.792	-0.871	20.526	-12.542	-12.542	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.010	0.017	17.899	0.187	0.187	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.032	-0.033	18.842	-0.537	-0.537	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.022	-0.021	15.695	0.021	0.021	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.897	-0.934	17.457	-11.959	-11.959	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.006	-0.002	17.519	-0.671	-0.671	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.002	0.000	12.678	-0.281	-0.281	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.821	-0.861	16.973	-12.464	-12.464	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.044	-0.001	15.998	-0.551	-0.551	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.025	-0.039	17.918	0.000	0.000	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.023	-0.006	13.955	0.394	0.394	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.735	-0.853	15.295	-18.320	-18.320	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.095	-0.046	19.389	0.155	0.155	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.928	0.974	22.068	12.359	12.359	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.920	-0.960	22.407	-13.161	-13.161	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.013	-0.002	20.972	0.480	0.480	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.001	-0.010	23.624	-0.395	-0.395	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.023	-0.020	20.067	-0.359	-0.359	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.878	-0.943	20.371	-12.309	-12.309	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.864	-0.921	21.621	-11.101	-11.101	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.015	-0.013	17.246	-0.473	-0.473	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.882	0.962	16.779	12.533	12.533	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.035	0.009	17.138	-0.072	-0.072	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.002	0.012	17.154	-0.026	-0.026	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.043	-0.038	11.737	-0.693	-0.693	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.013	-0.005	13.597	-0.317	-0.317	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.853	-0.924	15.714	-11.872	-11.872	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.903	-0.932	12.115	-14.692	-14.692	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.036	-0.014	10.546	-0.343	-0.343	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.045	-0.026	12.472	0.151	0.151	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.046	-0.030	15.343	0.256	0.256	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.052	-0.015	9.224	0.034	0.034	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.023	-0.012	13.190	0.552	0.552	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.083	-0.037	12.250	-0.449	-0.449	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.912	-0.948	11.281	-12.523	-12.523	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:B45)