FMO DATABASE

FMODB ID: XRJ8X

Calculation Name: 3DS6-B-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide

ligand 3-letter code: A17

PDB ID: 3DS6

Chain ID: B

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	-5736932.965134
FMO2-HF: Nuclear repulsion	5596743.509622
FMO2-HF: Total energy	-140189.455512
FMO2-MP2: Total energy	-140599.241342

3D Structure

Snapshot

Ligand structure

A17

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.
-130.889	-86.979	91.755	-36.886	-98.783	-0.038

Interactive mode: IFIE and PIEDA for fragment #347(B:361:A17)

Summations of interaction energy for fragment #347(B:361:A17)

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.
-130.889	-86.979	91.755	-36.886	-98.783	0.038

Interaction energy analysis for fragmet #347(B:361:A17)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.010

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	B	6	PRO	1	0.851	0.898	16.525	0.618	0.618	0.000	0.000	0.000	0.000
2	B	7	THR	0	0.080	0.053	19.441	-0.046	-0.046	0.000	0.000	0.000	0.000
3	B	8	PHE	0	0.001	0.021	13.990	0.040	0.040	0.000	0.000	0.000	0.000
4	B	9	TYR	0	-0.066	-0.080	14.743	0.095	0.095	0.000	0.000	0.000	0.000
5	B	10	ARG	1	0.949	0.982	16.315	0.327	0.327	0.000	0.000	0.000	0.000
6	B	11	GLN	0	0.066	0.015	15.289	0.044	0.044	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.994	-0.981	15.942	-0.363	-0.363	0.000	0.000	0.000	0.000
8	B	13	LEU	0	0.021	0.032	11.269	0.096	0.096	0.000	0.000	0.000	0.000
9	B	14	ASN	0	-0.006	-0.011	9.808	-0.069	-0.069	0.000	0.000	0.000	0.000
10	B	15	LYS	1	0.954	0.968	13.871	0.661	0.661	0.000	0.000	0.000	0.000
11	B	16	THR	0	-0.014	0.009	13.545	-0.105	-0.105	0.000	0.000	0.000	0.000
12	B	17	ILE	0	0.088	0.034	15.276	0.053	0.053	0.000	0.000	0.000	0.000
13	B	18	TRP	0	-0.059	-0.024	6.675	-0.196	-0.196	0.000	0.000	0.000	0.000
14	B	19	GLU	-1	-0.885	-0.966	13.099	-0.568	-0.568	0.000	0.000	0.000	0.000
15	B	20	VAL	0	0.009	0.012	9.856	-0.198	-0.198	0.000	0.000	0.000	0.000
16	B	21	PRO	0	-0.035	-0.016	11.829	0.187	0.187	0.000	0.000	0.000	0.000
17	B	22	GLU	-1	-0.834	-0.938	14.491	-0.200	-0.200	0.000	0.000	0.000	0.000
18	B	23	ARG	1	0.819	0.906	13.233	0.684	0.684	0.000	0.000	0.000	0.000
19	B	24	TYR	0	-0.038	-0.046	10.170	0.140	0.140	0.000	0.000	0.000	0.000
20	B	25	GLN	0	0.024	0.038	13.031	-0.009	-0.009	0.000	0.000	0.000	0.000
21	B	26	ASN	0	0.002	-0.018	13.125	0.034	0.034	0.000	0.000	0.000	0.000
22	B	27	LEU	0	0.007	0.020	9.994	0.250	0.250	0.000	0.000	0.000	0.000
23	B	28	SER	0	-0.022	-0.008	8.629	-0.193	-0.193	0.000	0.000	0.000	0.000
24	B	29	PRO	0	0.015	-0.001	7.181	0.303	0.303	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.018	0.012	2.235	-2.243	-0.603	3.024	-1.410	-3.255	0.021
26	B	31	GLY	0	0.024	0.004	2.430	-3.017	-1.111	0.569	-1.226	-1.248	0.015
27	B	32	SER	0	0.061	0.021	4.145	-0.494	-0.286	0.003	-0.018	-0.193	0.000
28	B	33	GLY	0	-0.022	0.021	7.108	0.027	0.027	0.000	0.000	0.000	0.000
29	B	34	ALA	0	-0.106	-0.068	6.111	-0.146	-0.146	0.000	0.000	0.000	0.000
30	B	35	TYR	0	0.043	0.021	2.227	-8.657	-2.577	3.633	-2.218	-7.495	-0.018
31	B	36	GLY	0	0.014	0.007	4.219	-0.407	-0.138	0.000	-0.044	-0.225	0.000
32	B	37	SER	0	-0.043	-0.028	6.578	0.530	0.530	0.000	0.000	0.000	0.000
33	B	38	VAL	0	0.029	0.008	2.648	-3.118	-0.778	0.653	-0.753	-2.240	0.006
34	B	39	CYS	0	-0.057	-0.014	5.043	0.422	0.632	-0.001	-0.009	-0.200	0.000
35	B	40	ALA	0	0.025	0.015	4.606	-0.423	-0.222	-0.001	-0.013	-0.188	0.000
36	B	41	ALA	0	-0.017	-0.010	6.285	-0.521	-0.521	0.000	0.000	0.000	0.000
37	B	42	PHE	0	-0.023	-0.002	9.690	0.663	0.663	0.000	0.000	0.000	0.000
38	B	43	ASP	-1	-0.780	-0.899	11.124	-0.537	-0.537	0.000	0.000	0.000	0.000
39	B	44	THR	0	-0.034	-0.012	12.823	0.099	0.099	0.000	0.000	0.000	0.000
40	B	45	LYS	1	0.879	0.944	15.520	0.387	0.387	0.000	0.000	0.000	0.000
41	B	46	THR	0	0.006	-0.003	12.136	0.097	0.097	0.000	0.000	0.000	0.000
42	B	47	GLY	0	0.027	0.025	15.109	0.094	0.094	0.000	0.000	0.000	0.000
43	B	48	LEU	0	-0.002	0.006	10.124	0.249	0.249	0.000	0.000	0.000	0.000
44	B	49	ARG	1	0.959	0.976	7.892	-4.619	-4.619	0.000	0.000	0.000	0.000
45	B	50	VAL	0	0.011	0.015	6.136	0.673	0.673	0.000	0.000	0.000	0.000
46	B	51	ALA	0	-0.038	-0.006	2.627	-0.586	1.191	1.061	-0.791	-2.047	0.005
47	B	52	VAL	0	0.029	0.011	3.727	-3.102	-2.284	0.031	-0.167	-0.682	-0.001
48	B	53	LYS	1	0.841	0.924	2.296	1.042	4.231	6.545	-2.853	-6.881	0.027
49	B	54	LYS	1	0.828	0.919	3.651	0.527	0.689	0.010	0.074	-0.246	0.000
50	B	55	LEU	0	-0.022	-0.015	6.136	0.321	0.321	0.000	0.000	0.000	0.000
51	B	56	SER	0	-0.002	-0.027	8.775	0.386	0.386	0.000	0.000	0.000	0.000
52	B	57	ARG	1	0.877	0.974	12.147	1.216	1.216	0.000	0.000	0.000	0.000
53	B	58	PRO	0	-0.007	-0.020	10.439	0.098	0.098	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.032	0.021	12.437	-0.007	-0.007	0.000	0.000	0.000	0.000
55	B	60	GLN	0	0.053	0.031	14.925	0.248	0.248	0.000	0.000	0.000	0.000
56	B	61	SER	0	0.023	0.004	16.641	0.104	0.104	0.000	0.000	0.000	0.000
57	B	62	ILE	0	0.094	0.031	16.732	-0.126	-0.126	0.000	0.000	0.000	0.000
58	B	63	ILE	0	-0.006	0.003	13.546	-0.131	-0.131	0.000	0.000	0.000	0.000
59	B	64	HIS	0	-0.045	-0.036	11.487	-0.084	-0.084	0.000	0.000	0.000	0.000
60	B	65	ALA	0	0.064	0.050	11.688	-0.315	-0.315	0.000	0.000	0.000	0.000
61	B	66	LYS	1	0.890	0.977	11.437	0.927	0.927	0.000	0.000	0.000	0.000
62	B	67	ARG	1	0.886	0.941	7.580	1.655	1.655	0.000	0.000	0.000	0.000
63	B	68	THR	0	0.030	-0.005	7.095	-0.653	-0.653	0.000	0.000	0.000	0.000
64	B	69	TYR	0	-0.015	0.016	7.485	-0.587	-0.587	0.000	0.000	0.000	0.000
65	B	70	ARG	1	0.861	0.931	4.965	2.113	2.113	0.000	0.000	0.000	0.000
66	B	71	GLU	-1	-0.803	-0.882	1.867	-28.673	-29.209	14.030	-5.785	-7.708	-0.059
67	B	72	LEU	0	0.012	0.005	3.257	-1.934	-0.864	0.061	-0.541	-0.589	-0.005
68	B	73	ARG	1	0.895	0.957	5.895	2.160	2.160	0.000	0.000	0.000	0.000
69	B	74	LEU	0	-0.012	-0.009	2.164	-0.439	0.048	1.386	-0.381	-1.493	-0.003
70	B	75	LEU	0	-0.023	-0.012	2.032	-0.647	-1.811	9.504	-1.690	-6.650	0.006
71	B	76	LYS	1	0.860	0.942	4.440	2.302	2.385	0.000	-0.020	-0.063	0.000
72	B	77	HIS	0	-0.088	-0.034	7.271	0.358	0.358	0.000	0.000	0.000	0.000
73	B	78	MET	0	-0.004	0.012	5.422	0.429	0.429	0.000	0.000	0.000	0.000
74	B	79	LYS	1	0.918	0.959	8.172	0.604	0.604	0.000	0.000	0.000	0.000
75	B	80	HIS	0	0.078	0.037	9.897	0.200	0.200	0.000	0.000	0.000	0.000
76	B	81	GLU	-1	-0.883	-0.948	10.261	1.081	1.081	0.000	0.000	0.000	0.000
77	B	82	ASN	0	0.026	0.019	10.221	0.147	0.147	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.049	-0.019	5.744	0.347	0.347	0.000	0.000	0.000	0.000
79	B	84	ILE	0	-0.081	-0.011	2.260	-5.570	-1.603	2.645	-1.585	-5.028	0.014
80	B	85	GLY	0	0.052	0.006	4.996	-0.376	-0.127	-0.001	-0.012	-0.237	0.000
81	B	86	LEU	0	-0.090	-0.039	5.388	-0.748	-0.748	0.000	0.000	0.000	0.000
82	B	87	LEU	0	-0.005	0.008	6.800	0.641	0.641	0.000	0.000	0.000	0.000
83	B	88	ASP	-1	-0.803	-0.888	7.654	-1.022	-1.022	0.000	0.000	0.000	0.000
84	B	89	VAL	0	0.002	0.014	7.235	-0.974	-0.974	0.000	0.000	0.000	0.000
85	B	90	PHE	0	-0.018	-0.020	8.925	0.473	0.473	0.000	0.000	0.000	0.000
86	B	91	THR	0	0.020	-0.016	10.737	-0.168	-0.168	0.000	0.000	0.000	0.000
87	B	92	PRO	0	-0.014	0.012	13.501	0.076	0.076	0.000	0.000	0.000	0.000
88	B	93	ALA	0	-0.024	0.003	16.522	0.122	0.122	0.000	0.000	0.000	0.000
89	B	94	ARG	1	0.870	0.936	18.615	0.638	0.638	0.000	0.000	0.000	0.000
90	B	95	SER	0	0.043	0.003	20.424	0.057	0.057	0.000	0.000	0.000	0.000
91	B	96	LEU	0	-0.012	0.010	19.084	-0.065	-0.065	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.890	-0.944	20.884	-0.757	-0.757	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.956	-0.976	20.851	-0.691	-0.691	0.000	0.000	0.000	0.000
94	B	99	PHE	0	-0.038	-0.011	12.800	-0.093	-0.093	0.000	0.000	0.000	0.000
95	B	100	ASN	0	-0.068	-0.054	15.893	0.044	0.044	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.877	-0.933	11.901	-1.426	-1.426	0.000	0.000	0.000	0.000
97	B	102	VAL	0	-0.007	-0.017	7.505	0.073	0.073	0.000	0.000	0.000	0.000
98	B	103	TYR	0	0.022	0.006	6.900	-0.159	-0.159	0.000	0.000	0.000	0.000
99	B	104	LEU	0	0.009	0.000	2.361	-1.660	-0.390	1.690	-0.575	-2.384	-0.002
100	B	105	VAL	0	0.020	0.018	3.067	-2.770	-1.414	0.126	-0.650	-0.832	-0.007
101	B	106	THR	0	0.032	-0.001	2.607	-8.688	-4.204	2.064	-1.938	-4.610	-0.021
102	B	107	HIS	0	0.050	0.023	4.411	0.893	1.370	-0.001	-0.054	-0.423	0.000
103	B	108	LEU	0	-0.030	-0.029	2.453	-12.547	-8.475	5.533	-3.080	-6.526	-0.001
104	B	109	MET	0	-0.011	0.002	1.987	-9.882	-13.618	11.190	-2.229	-5.225	0.035
105	B	110	GLY	0	0.005	-0.004	2.403	-11.756	-10.116	1.747	-0.808	-2.579	0.014
106	B	111	ALA	0	-0.001	0.003	2.651	-4.635	-2.760	6.097	-2.824	-5.148	0.000
107	B	112	ASP	-1	-0.835	-0.923	2.497	-4.461	-2.899	1.672	0.879	-4.112	-0.016
108	B	113	LEU	0	0.045	0.034	3.408	0.820	0.974	0.056	0.122	-0.332	-0.001
109	B	114	ASN	0	0.009	-0.031	6.814	0.094	0.094	0.000	0.000	0.000	0.000
110	B	115	ASN	0	-0.088	-0.038	5.071	0.520	0.520	0.000	0.000	0.000	0.000
111	B	116	ILE	0	0.098	0.020	7.376	0.353	0.353	0.000	0.000	0.000	0.000
112	B	117	VAL	0	0.032	0.054	9.847	-0.056	-0.056	0.000	0.000	0.000	0.000
113	B	118	LYS	1	0.904	0.955	10.544	-0.538	-0.538	0.000	0.000	0.000	0.000
114	B	119	CYS	0	-0.115	-0.059	11.704	-0.008	-0.008	0.000	0.000	0.000	0.000
115	B	120	GLN	0	0.073	0.069	13.177	0.143	0.143	0.000	0.000	0.000	0.000
116	B	121	LYS	1	0.918	0.962	15.369	-0.817	-0.817	0.000	0.000	0.000	0.000
117	B	122	LEU	0	0.040	0.006	14.513	0.053	0.053	0.000	0.000	0.000	0.000
118	B	123	THR	0	-0.018	0.000	18.272	-0.078	-0.078	0.000	0.000	0.000	0.000
119	B	124	ASP	-1	-0.800	-0.930	19.711	0.611	0.611	0.000	0.000	0.000	0.000
120	B	125	ASP	-1	-0.830	-0.924	20.706	0.739	0.739	0.000	0.000	0.000	0.000
121	B	126	HIS	0	-0.030	-0.009	15.818	0.100	0.100	0.000	0.000	0.000	0.000
122	B	127	VAL	0	-0.011	-0.003	15.726	0.097	0.097	0.000	0.000	0.000	0.000
123	B	128	GLN	0	-0.026	0.010	16.674	0.027	0.027	0.000	0.000	0.000	0.000
124	B	129	PHE	0	0.032	0.017	14.133	-0.056	-0.056	0.000	0.000	0.000	0.000
125	B	130	LEU	0	0.001	-0.004	10.584	0.050	0.050	0.000	0.000	0.000	0.000
126	B	131	ILE	0	-0.006	-0.019	13.396	0.020	0.020	0.000	0.000	0.000	0.000
127	B	132	TYR	0	0.018	0.018	15.440	-0.013	-0.013	0.000	0.000	0.000	0.000
128	B	133	GLN	0	0.055	0.020	12.162	0.092	0.092	0.000	0.000	0.000	0.000
129	B	134	ILE	0	-0.059	-0.023	11.081	-0.027	-0.027	0.000	0.000	0.000	0.000
130	B	135	LEU	0	-0.025	-0.035	12.961	-0.088	-0.088	0.000	0.000	0.000	0.000
131	B	136	ARG	1	0.942	0.986	14.952	-0.905	-0.905	0.000	0.000	0.000	0.000
132	B	137	GLY	0	-0.003	0.000	10.806	-0.116	-0.116	0.000	0.000	0.000	0.000
133	B	138	LEU	0	-0.058	-0.035	10.024	-0.174	-0.174	0.000	0.000	0.000	0.000
134	B	139	LYS	1	0.936	0.992	11.778	-0.404	-0.404	0.000	0.000	0.000	0.000
135	B	140	TYR	0	0.028	0.032	10.137	-0.161	-0.161	0.000	0.000	0.000	0.000
136	B	141	ILE	0	0.026	0.018	6.183	-0.144	-0.144	0.000	0.000	0.000	0.000
137	B	142	HIS	0	-0.090	-0.067	9.819	-0.154	-0.154	0.000	0.000	0.000	0.000
138	B	143	SER	0	-0.078	-0.035	12.608	-0.080	-0.080	0.000	0.000	0.000	0.000
139	B	144	ALA	0	-0.017	-0.008	10.812	-0.040	-0.040	0.000	0.000	0.000	0.000
140	B	145	ASP	-1	-0.971	-0.997	12.551	-0.553	-0.553	0.000	0.000	0.000	0.000
141	B	146	ILE	0	-0.060	-0.011	6.608	-0.176	-0.176	0.000	0.000	0.000	0.000
142	B	147	ILE	0	0.036	0.002	9.283	0.198	0.198	0.000	0.000	0.000	0.000
143	B	148	HIS	0	-0.076	-0.034	6.060	-0.974	-0.974	0.000	0.000	0.000	0.000
144	B	149	ARG	1	0.860	0.922	8.016	0.529	0.529	0.000	0.000	0.000	0.000
145	B	150	ASP	-1	-0.915	-0.966	9.560	-0.049	-0.049	0.000	0.000	0.000	0.000
146	B	151	LEU	0	0.039	0.048	9.136	0.148	0.148	0.000	0.000	0.000	0.000
147	B	152	LYS	1	0.934	0.951	8.855	-0.187	-0.187	0.000	0.000	0.000	0.000
148	B	153	PRO	0	0.055	0.004	8.202	0.169	0.169	0.000	0.000	0.000	0.000
149	B	154	SER	0	0.033	0.024	5.053	0.100	0.100	0.000	0.000	0.000	0.000
150	B	155	ASN	0	-0.072	-0.026	4.115	-1.250	-0.926	0.000	-0.054	-0.270	0.000
151	B	156	LEU	0	-0.017	-0.004	5.003	1.151	1.151	0.000	0.000	0.000	0.000
152	B	157	ALA	0	0.022	0.028	2.277	-3.123	-2.022	3.133	-1.217	-3.018	0.006
153	B	158	VAL	0	-0.021	-0.029	2.998	0.669	-0.133	0.097	1.192	-0.487	0.000
154	B	159	ASN	0	-0.028	-0.008	5.494	1.497	1.497	0.000	0.000	0.000	0.000
155	B	160	GLU	-1	-0.932	-0.992	7.664	2.010	2.010	0.000	0.000	0.000	0.000
156	B	161	ASP	-1	-0.958	-0.941	10.987	2.049	2.049	0.000	0.000	0.000	0.000
157	B	162	CYS	0	-0.065	-0.047	10.853	-0.389	-0.389	0.000	0.000	0.000	0.000
158	B	163	GLU	-1	-0.856	-0.900	9.964	2.573	2.573	0.000	0.000	0.000	0.000
159	B	164	LEU	0	-0.032	-0.030	7.766	0.993	0.993	0.000	0.000	0.000	0.000
160	B	165	LYS	1	0.826	0.904	4.938	-2.739	-2.739	0.000	0.000	0.000	0.000
161	B	166	ILE	0	-0.028	-0.009	5.797	0.266	0.266	0.000	0.000	0.000	0.000
162	B	167	LEU	0	-0.017	-0.018	2.251	-4.737	-0.595	3.187	-1.611	-5.719	0.011
163	B	168	ASP	-1	-0.906	-0.966	1.866	-7.191	-8.252	9.207	-3.459	-4.686	0.026
164	B	169	PHE	0	0.027	0.024	2.208	-5.920	-4.078	1.284	-0.057	-3.069	-0.007
165	B	170	GLY	0	0.023	0.001	3.053	-3.817	-2.436	0.188	-0.658	-0.911	-0.007
166	B	171	LEU	0	-0.070	-0.049	2.206	-1.399	-0.526	1.333	-0.423	-1.784	0.000
167	B	172	ALA	0	0.044	0.040	5.772	0.177	0.177	0.000	0.000	0.000	0.000
168	B	173	ARG	1	0.814	0.853	8.904	1.217	1.217	0.000	0.000	0.000	0.000
169	B	174	HIS	0	0.034	0.021	12.300	0.071	0.071	0.000	0.000	0.000	0.000
170	B	175	THR	0	-0.075	-0.031	13.231	-0.031	-0.031	0.000	0.000	0.000	0.000
171	B	176	ASP	-1	-0.817	-0.897	15.087	-0.434	-0.434	0.000	0.000	0.000	0.000
172	B	177	ASP	-1	-0.882	-0.943	18.469	-0.352	-0.352	0.000	0.000	0.000	0.000
173	B	178	GLU	-1	-0.955	-0.959	20.358	-0.414	-0.414	0.000	0.000	0.000	0.000
174	B	179	MET	0	-0.088	-0.051	18.453	-0.033	-0.033	0.000	0.000	0.000	0.000
175	B	180	THR	0	-0.006	-0.001	21.551	0.019	0.019	0.000	0.000	0.000	0.000
176	B	181	GLY	0	-0.028	-0.027	21.564	0.021	0.021	0.000	0.000	0.000	0.000
177	B	182	TYR	0	0.025	0.012	18.427	0.029	0.029	0.000	0.000	0.000	0.000
178	B	183	VAL	0	-0.024	-0.002	13.038	0.015	0.015	0.000	0.000	0.000	0.000
179	B	184	ALA	0	-0.042	-0.013	12.554	0.051	0.051	0.000	0.000	0.000	0.000
180	B	185	THR	0	0.014	-0.010	13.213	0.031	0.031	0.000	0.000	0.000	0.000
181	B	186	ARG	1	0.947	0.971	14.999	0.133	0.133	0.000	0.000	0.000	0.000
182	B	187	TRP	0	-0.061	0.003	14.652	0.017	0.017	0.000	0.000	0.000	0.000
183	B	188	TYR	0	-0.021	-0.070	12.842	0.005	0.005	0.000	0.000	0.000	0.000
184	B	189	ARG	1	0.911	0.969	13.497	0.164	0.164	0.000	0.000	0.000	0.000
185	B	190	ALA	0	0.025	0.015	16.973	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	191	PRO	0	0.012	0.000	19.030	-0.042	-0.042	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.765	-0.886	19.648	-0.020	-0.020	0.000	0.000	0.000	0.000
188	B	193	ILE	0	0.023	0.003	15.528	-0.032	-0.032	0.000	0.000	0.000	0.000
189	B	194	MET	0	-0.061	-0.027	18.861	-0.028	-0.028	0.000	0.000	0.000	0.000
190	B	195	LEU	0	-0.033	-0.009	20.425	-0.009	-0.009	0.000	0.000	0.000	0.000
191	B	196	ASN	0	-0.014	-0.023	20.930	-0.012	-0.012	0.000	0.000	0.000	0.000
192	B	197	TRP	0	0.015	0.022	22.367	-0.011	-0.011	0.000	0.000	0.000	0.000
193	B	198	MET	0	-0.060	-0.036	23.338	0.001	0.001	0.000	0.000	0.000	0.000
194	B	199	HIS	0	-0.018	0.005	19.627	-0.040	-0.040	0.000	0.000	0.000	0.000
195	B	200	TYR	0	-0.025	-0.012	14.301	0.012	0.012	0.000	0.000	0.000	0.000
196	B	201	ASN	0	0.071	0.044	19.028	-0.029	-0.029	0.000	0.000	0.000	0.000
197	B	202	GLN	0	0.130	0.025	14.296	-0.060	-0.060	0.000	0.000	0.000	0.000
198	B	203	THR	0	-0.036	-0.014	15.074	0.036	0.036	0.000	0.000	0.000	0.000
199	B	204	VAL	0	-0.025	-0.009	13.831	0.036	0.036	0.000	0.000	0.000	0.000
200	B	205	ASP	-1	-0.693	-0.849	11.249	0.209	0.209	0.000	0.000	0.000	0.000
201	B	206	ILE	0	-0.031	0.000	14.161	0.077	0.077	0.000	0.000	0.000	0.000
202	B	207	TRP	0	0.020	0.016	17.267	0.030	0.030	0.000	0.000	0.000	0.000
203	B	208	SER	0	-0.021	-0.024	14.247	0.007	0.007	0.000	0.000	0.000	0.000
204	B	209	VAL	0	0.031	0.014	14.651	0.041	0.041	0.000	0.000	0.000	0.000
205	B	210	GLY	0	0.028	0.018	16.394	0.030	0.030	0.000	0.000	0.000	0.000
206	B	211	CYS	0	-0.075	-0.034	16.828	-0.007	-0.007	0.000	0.000	0.000	0.000
207	B	212	ILE	0	0.001	0.011	11.733	-0.011	-0.011	0.000	0.000	0.000	0.000
208	B	213	MET	0	-0.014	0.020	15.083	0.034	0.034	0.000	0.000	0.000	0.000
209	B	214	ALA	0	0.009	-0.001	17.350	0.001	0.001	0.000	0.000	0.000	0.000
210	B	215	GLU	-1	-0.852	-0.870	14.216	0.321	0.321	0.000	0.000	0.000	0.000
211	B	216	LEU	0	-0.033	-0.014	12.266	0.011	0.011	0.000	0.000	0.000	0.000
212	B	217	LEU	0	0.006	0.000	16.228	0.006	0.006	0.000	0.000	0.000	0.000
213	B	218	THR	0	-0.096	-0.050	19.982	-0.029	-0.029	0.000	0.000	0.000	0.000
214	B	219	GLY	0	-0.009	-0.005	17.982	-0.019	-0.019	0.000	0.000	0.000	0.000
215	B	220	ARG	1	0.891	0.949	18.004	-0.334	-0.334	0.000	0.000	0.000	0.000
216	B	221	THR	0	0.023	0.009	15.882	0.007	0.007	0.000	0.000	0.000	0.000
217	B	222	LEU	0	-0.007	0.011	18.036	-0.019	-0.019	0.000	0.000	0.000	0.000
218	B	223	PHE	0	0.000	-0.015	19.805	-0.019	-0.019	0.000	0.000	0.000	0.000
219	B	224	PRO	0	0.040	0.015	19.346	-0.024	-0.024	0.000	0.000	0.000	0.000
220	B	225	GLY	0	0.010	0.015	20.391	-0.008	-0.008	0.000	0.000	0.000	0.000
221	B	226	THR	0	-0.044	-0.050	21.585	-0.011	-0.011	0.000	0.000	0.000	0.000
222	B	227	ASP	-1	-0.860	-0.945	23.473	-0.080	-0.080	0.000	0.000	0.000	0.000
223	B	228	HIS	0	0.041	0.008	23.278	0.029	0.029	0.000	0.000	0.000	0.000
224	B	229	ILE	0	-0.008	-0.008	25.820	0.018	0.018	0.000	0.000	0.000	0.000
225	B	230	ASP	-1	-0.850	-0.890	26.076	0.038	0.038	0.000	0.000	0.000	0.000
226	B	231	GLN	0	0.008	-0.021	20.969	0.007	0.007	0.000	0.000	0.000	0.000
227	B	232	LEU	0	-0.007	-0.005	24.896	0.020	0.020	0.000	0.000	0.000	0.000
228	B	233	LYS	1	0.897	0.952	27.369	0.014	0.014	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.017	-0.009	23.901	0.016	0.016	0.000	0.000	0.000	0.000
230	B	235	ILE	0	0.015	0.025	22.955	0.017	0.017	0.000	0.000	0.000	0.000
231	B	236	LEU	0	-0.011	-0.001	26.641	0.010	0.010	0.000	0.000	0.000	0.000
232	B	237	ARG	1	0.925	0.970	29.289	-0.083	-0.083	0.000	0.000	0.000	0.000
233	B	238	LEU	0	0.002	0.011	25.769	0.007	0.007	0.000	0.000	0.000	0.000
234	B	239	VAL	0	0.010	-0.012	26.779	0.006	0.006	0.000	0.000	0.000	0.000
235	B	240	GLY	0	-0.011	0.005	29.881	-0.002	-0.002	0.000	0.000	0.000	0.000
236	B	241	THR	0	-0.047	-0.022	31.547	-0.006	-0.006	0.000	0.000	0.000	0.000
237	B	242	PRO	0	0.002	-0.013	30.551	0.005	0.005	0.000	0.000	0.000	0.000
238	B	243	GLY	0	0.046	0.033	32.824	0.001	0.001	0.000	0.000	0.000	0.000
239	B	244	ALA	0	0.005	-0.009	35.153	-0.008	-0.008	0.000	0.000	0.000	0.000
240	B	245	GLU	-1	-0.896	-0.955	32.552	-0.021	-0.021	0.000	0.000	0.000	0.000
241	B	246	LEU	0	0.015	0.009	27.892	-0.008	-0.008	0.000	0.000	0.000	0.000
242	B	247	LEU	0	-0.002	0.011	30.954	-0.011	-0.011	0.000	0.000	0.000	0.000
243	B	248	LYS	1	0.897	0.941	32.664	0.052	0.052	0.000	0.000	0.000	0.000
244	B	249	LYS	1	0.795	0.904	28.722	0.019	0.019	0.000	0.000	0.000	0.000
245	B	250	ILE	0	-0.041	0.006	28.277	-0.015	-0.015	0.000	0.000	0.000	0.000
246	B	251	SER	0	0.035	0.008	27.958	0.003	0.003	0.000	0.000	0.000	0.000
247	B	252	SER	0	0.028	0.021	28.587	0.002	0.002	0.000	0.000	0.000	0.000
248	B	253	GLU	-1	-0.910	-0.978	30.317	-0.104	-0.104	0.000	0.000	0.000	0.000
249	B	254	SER	0	-0.007	-0.015	31.693	0.011	0.011	0.000	0.000	0.000	0.000
250	B	255	ALA	0	0.004	0.012	29.392	0.007	0.007	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.940	0.977	31.244	0.112	0.112	0.000	0.000	0.000	0.000
252	B	257	ASN	0	0.041	0.012	33.454	0.014	0.014	0.000	0.000	0.000	0.000
253	B	258	TYR	0	-0.006	0.003	31.582	0.011	0.011	0.000	0.000	0.000	0.000
254	B	259	ILE	0	-0.023	-0.006	30.263	0.011	0.011	0.000	0.000	0.000	0.000
255	B	260	GLN	0	-0.024	-0.028	34.082	0.002	0.002	0.000	0.000	0.000	0.000
256	B	261	SER	0	-0.088	-0.019	36.813	0.004	0.004	0.000	0.000	0.000	0.000
257	B	262	LEU	0	0.020	0.003	33.577	0.003	0.003	0.000	0.000	0.000	0.000
258	B	263	THR	0	-0.003	-0.006	38.025	0.000	0.000	0.000	0.000	0.000	0.000
259	B	264	GLN	0	-0.014	0.005	38.097	0.003	0.003	0.000	0.000	0.000	0.000
260	B	265	MET	0	-0.005	-0.011	33.935	0.009	0.009	0.000	0.000	0.000	0.000
261	B	266	PRO	0	-0.009	0.000	36.565	-0.003	-0.003	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.904	0.962	31.595	-0.152	-0.152	0.000	0.000	0.000	0.000
263	B	268	MET	0	-0.042	-0.012	31.493	0.006	0.006	0.000	0.000	0.000	0.000
264	B	269	ASN	0	0.014	0.005	32.928	0.015	0.015	0.000	0.000	0.000	0.000
265	B	270	PHE	0	0.074	0.005	26.398	0.003	0.003	0.000	0.000	0.000	0.000
266	B	271	ALA	0	0.041	0.033	30.044	0.015	0.015	0.000	0.000	0.000	0.000
267	B	272	ASN	0	-0.026	-0.027	31.306	0.015	0.015	0.000	0.000	0.000	0.000
268	B	273	VAL	0	-0.045	-0.006	27.435	0.003	0.003	0.000	0.000	0.000	0.000
269	B	274	PHE	0	-0.036	-0.007	23.280	0.011	0.011	0.000	0.000	0.000	0.000
270	B	275	ILE	0	0.021	0.009	27.590	0.015	0.015	0.000	0.000	0.000	0.000
271	B	276	GLY	0	-0.019	-0.012	29.060	0.010	0.010	0.000	0.000	0.000	0.000
272	B	277	ALA	0	-0.028	0.004	25.408	0.026	0.026	0.000	0.000	0.000	0.000
273	B	278	ASN	0	0.049	0.018	25.772	-0.048	-0.048	0.000	0.000	0.000	0.000
274	B	279	PRO	0	0.021	-0.014	27.419	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	280	LEU	0	0.024	0.019	27.024	-0.015	-0.015	0.000	0.000	0.000	0.000
276	B	281	ALA	0	0.026	0.014	23.377	0.003	0.003	0.000	0.000	0.000	0.000
277	B	282	VAL	0	-0.008	-0.015	24.590	-0.010	-0.010	0.000	0.000	0.000	0.000
278	B	283	ASP	-1	-0.916	-0.947	26.796	0.249	0.249	0.000	0.000	0.000	0.000
279	B	284	LEU	0	0.067	0.023	21.610	-0.021	-0.021	0.000	0.000	0.000	0.000
280	B	285	LEU	0	-0.031	-0.024	21.080	-0.022	-0.022	0.000	0.000	0.000	0.000
281	B	286	GLU	-1	-0.928	-0.970	24.342	0.170	0.170	0.000	0.000	0.000	0.000
282	B	287	LYS	1	0.893	0.954	25.935	-0.233	-0.233	0.000	0.000	0.000	0.000
283	B	288	MET	0	-0.016	0.001	20.142	-0.012	-0.012	0.000	0.000	0.000	0.000
284	B	289	LEU	0	-0.038	-0.016	21.227	-0.024	-0.024	0.000	0.000	0.000	0.000
285	B	290	VAL	0	-0.011	-0.009	24.027	-0.020	-0.020	0.000	0.000	0.000	0.000
286	B	291	LEU	0	0.003	-0.016	24.486	-0.010	-0.010	0.000	0.000	0.000	0.000
287	B	292	ASP	-1	-0.879	-0.945	25.330	-0.023	-0.023	0.000	0.000	0.000	0.000
288	B	293	SER	0	0.030	0.009	21.798	0.011	0.011	0.000	0.000	0.000	0.000
289	B	294	ASP	-1	-0.857	-0.933	23.362	-0.031	-0.031	0.000	0.000	0.000	0.000
290	B	295	LYS	1	0.879	0.950	25.487	-0.063	-0.063	0.000	0.000	0.000	0.000
291	B	296	ARG	1	0.702	0.869	19.232	-0.071	-0.071	0.000	0.000	0.000	0.000
292	B	297	ILE	0	0.030	0.034	21.870	-0.017	-0.017	0.000	0.000	0.000	0.000
293	B	298	THR	0	0.030	0.000	19.455	0.027	0.027	0.000	0.000	0.000	0.000
294	B	299	ALA	0	0.085	0.034	15.732	0.023	0.023	0.000	0.000	0.000	0.000
295	B	300	ALA	0	0.006	0.001	17.792	0.035	0.035	0.000	0.000	0.000	0.000
296	B	301	GLN	0	0.023	0.004	19.892	0.031	0.031	0.000	0.000	0.000	0.000
297	B	302	ALA	0	-0.028	-0.023	19.753	0.014	0.014	0.000	0.000	0.000	0.000
298	B	303	LEU	0	-0.026	-0.019	17.839	0.025	0.025	0.000	0.000	0.000	0.000
299	B	304	ALA	0	0.030	0.028	21.519	0.019	0.019	0.000	0.000	0.000	0.000
300	B	305	HIS	0	-0.066	-0.031	24.739	-0.034	-0.034	0.000	0.000	0.000	0.000
301	B	306	ALA	0	0.049	0.013	26.214	0.027	0.027	0.000	0.000	0.000	0.000
302	B	307	TYR	0	-0.101	-0.050	20.292	0.027	0.027	0.000	0.000	0.000	0.000
303	B	308	PHE	0	0.016	0.005	19.338	0.045	0.045	0.000	0.000	0.000	0.000
304	B	309	ALA	0	0.011	0.015	23.606	0.011	0.011	0.000	0.000	0.000	0.000
305	B	310	GLN	0	-0.117	-0.067	23.204	-0.011	-0.011	0.000	0.000	0.000	0.000
306	B	311	TYR	0	-0.009	-0.023	20.198	0.054	0.054	0.000	0.000	0.000	0.000
307	B	312	HIS	0	-0.146	-0.076	22.840	-0.034	-0.034	0.000	0.000	0.000	0.000
308	B	313	ASP	-1	-0.837	-0.915	23.235	0.408	0.408	0.000	0.000	0.000	0.000
309	B	314	PRO	0	-0.067	-0.033	23.239	-0.003	-0.003	0.000	0.000	0.000	0.000
310	B	315	ASP	-1	-0.948	-0.972	23.306	0.215	0.215	0.000	0.000	0.000	0.000
311	B	316	ASP	-1	-0.907	-0.951	20.385	0.571	0.571	0.000	0.000	0.000	0.000
312	B	317	GLU	-1	-0.791	-0.884	18.377	0.530	0.530	0.000	0.000	0.000	0.000
313	B	318	PRO	0	-0.071	-0.051	15.531	-0.070	-0.070	0.000	0.000	0.000	0.000
314	B	319	VAL	0	-0.020	-0.015	16.212	0.033	0.033	0.000	0.000	0.000	0.000
315	B	320	ALA	0	-0.018	-0.010	12.610	-0.016	-0.016	0.000	0.000	0.000	0.000
316	B	321	ASP	-1	-0.923	-0.949	14.595	-0.329	-0.329	0.000	0.000	0.000	0.000
317	B	322	PRO	0	-0.009	-0.029	14.781	-0.064	-0.064	0.000	0.000	0.000	0.000
318	B	323	TYR	0	-0.007	0.006	7.493	-0.132	-0.132	0.000	0.000	0.000	0.000
319	B	324	ASP	-1	-0.819	-0.855	13.255	-0.826	-0.826	0.000	0.000	0.000	0.000
320	B	325	GLN	0	0.027	0.000	10.628	-0.258	-0.258	0.000	0.000	0.000	0.000
321	B	326	SER	0	-0.014	-0.056	12.938	-0.013	-0.013	0.000	0.000	0.000	0.000
322	B	327	PHE	0	-0.046	-0.031	8.998	0.056	0.056	0.000	0.000	0.000	0.000
323	B	328	GLU	-1	-0.825	-0.933	9.929	-1.588	-1.588	0.000	0.000	0.000	0.000
324	B	329	SER	0	-0.061	-0.013	13.824	0.046	0.046	0.000	0.000	0.000	0.000
325	B	330	ARG	1	0.947	0.971	17.402	0.859	0.859	0.000	0.000	0.000	0.000
326	B	331	ASP	-1	-0.922	-0.953	17.310	-0.846	-0.846	0.000	0.000	0.000	0.000
327	B	332	LEU	0	-0.016	-0.016	17.258	0.024	0.024	0.000	0.000	0.000	0.000
328	B	333	LEU	0	0.031	0.011	19.964	0.002	0.002	0.000	0.000	0.000	0.000
329	B	334	ILE	0	-0.036	-0.021	18.093	-0.085	-0.085	0.000	0.000	0.000	0.000
330	B	335	ASP	-1	-0.900	-0.951	18.414	-0.954	-0.954	0.000	0.000	0.000	0.000
331	B	336	GLU	-1	-0.842	-0.921	19.832	-0.818	-0.818	0.000	0.000	0.000	0.000
332	B	337	TRP	0	-0.013	-0.013	13.663	-0.123	-0.123	0.000	0.000	0.000	0.000
333	B	338	LYS	1	0.956	0.989	15.050	0.948	0.948	0.000	0.000	0.000	0.000
334	B	339	SER	0	0.038	0.006	16.180	-0.069	-0.069	0.000	0.000	0.000	0.000
335	B	340	LEU	0	-0.006	0.024	14.611	-0.005	-0.005	0.000	0.000	0.000	0.000
336	B	341	THR	0	-0.035	-0.032	10.972	-0.202	-0.202	0.000	0.000	0.000	0.000
337	B	342	TYR	0	0.029	-0.010	12.999	-0.149	-0.149	0.000	0.000	0.000	0.000
338	B	343	ASP	-1	-0.868	-0.927	15.460	-1.022	-1.022	0.000	0.000	0.000	0.000
339	B	344	GLU	-1	-0.917	-0.978	11.321	-1.644	-1.644	0.000	0.000	0.000	0.000
340	B	345	VAL	0	-0.068	-0.037	10.800	-0.099	-0.099	0.000	0.000	0.000	0.000
341	B	346	ILE	0	-0.038	-0.004	12.912	0.060	0.060	0.000	0.000	0.000	0.000
342	B	347	SER	0	-0.066	-0.043	15.660	0.049	0.049	0.000	0.000	0.000	0.000
343	B	348	PHE	0	-0.028	-0.009	11.567	0.004	0.004	0.000	0.000	0.000	0.000
344	B	349	VAL	0	-0.016	-0.002	14.400	0.115	0.115	0.000	0.000	0.000	0.000
345	B	350	PRO	0	-0.077	-0.031	13.480	-0.032	-0.032	0.000	0.000	0.000	0.000
346	B	351	PRO	-1	-0.916	-0.956	13.497	-0.287	-0.287	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #347(B:361:A17)