FMO DATABASE

FMODB ID: XQ6YP

Calculation Name: 3D83-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-{4'-[(cyclopropylmethyl)carbamoyl]-6-methylbiphenyl-3-yl}-2-morpholin-4-ylpyridine-4-carboxamide

ligand 3-letter code: GK6

PDB ID: 3D83

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5719649.606457
FMO2-HF: Nuclear repulsion	5579173.274319
FMO2-HF: Total energy	-140476.332138
FMO2-MP2: Total energy	-140886.481442

3D Structure

Snapshot

Ligand structure

GK6

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.
-121.009	-65.412	69.312	-34.550	-90.355	-0.016

Interactive mode: IFIE and PIEDA for fragment #347(A:401:GK6)

Summations of interaction energy for fragment #347(A:401:GK6)

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.
-121.009	-65.412	69.312	-34.55	-90.355	0.016

Interaction energy analysis for fragmet #347(A:401:GK6)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.009

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	0.851	0.902	15.838	0.192	0.192	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.086	0.062	18.885	-0.048	-0.048	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.014	0.014	13.433	0.031	0.031	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.032	-0.036	14.562	-0.004	-0.004	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.932	0.959	16.215	0.161	0.161	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.025	0.007	14.870	0.062	0.062	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.966	-0.978	16.259	-0.158	-0.158	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.005	-0.007	11.774	0.051	0.051	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.010	0.000	10.874	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.952	0.976	14.742	0.121	0.121	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.028	0.031	12.316	-0.080	-0.080	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.002	-0.001	15.453	0.066	0.066	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.004	0.001	6.742	-0.086	-0.086	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.895	-0.961	12.962	-0.171	-0.171	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.020	0.009	10.071	-0.094	-0.094	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.032	-0.010	11.607	0.052	0.052	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.860	-0.950	14.015	0.142	0.142	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.803	0.908	12.782	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.060	-0.051	9.520	0.143	0.143	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.003	0.018	12.586	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.008	-0.017	12.721	0.092	0.092	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.011	0.015	9.985	0.204	0.204	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.018	-0.007	7.930	-0.313	-0.313	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.011	-0.019	6.843	0.341	0.341	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.000	-0.003	2.238	-1.341	-0.293	1.900	-0.494	-2.453	0.001
26	A	31	GLY	0	0.019	0.016	2.890	-3.642	-2.156	0.237	-0.770	-0.952	-0.009
27	A	32	SER	0	-0.064	-0.027	4.937	0.522	0.608	-0.001	-0.003	-0.082	0.000
28	A	33	GLY	0	0.054	0.028	8.536	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.010	-0.011	10.183	0.031	0.031	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.004	-0.021	8.064	0.122	0.122	0.000	0.000	0.000	0.000
31	A	36	GLY	0	-0.005	-0.002	7.479	-0.299	-0.299	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.024	0.000	7.683	-0.085	-0.085	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.004	-0.004	2.587	-2.574	-0.261	2.063	-0.990	-3.386	0.011
34	A	39	CYS	0	-0.031	0.005	5.479	-0.614	-0.614	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.037	0.030	4.537	0.611	0.842	-0.001	-0.009	-0.221	0.000
36	A	41	ALA	0	0.014	0.003	6.027	-0.959	-0.959	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.022	-0.018	9.698	0.378	0.378	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.721	-0.827	10.452	0.159	0.159	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.038	-0.046	12.394	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.896	0.946	15.157	-0.140	-0.140	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.011	-0.010	12.365	0.022	0.022	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.006	0.010	15.215	0.018	0.018	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.004	0.010	10.181	0.154	0.154	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.948	0.970	7.896	-2.046	-2.046	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.010	0.007	6.087	0.381	0.381	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.002	0.005	2.405	-0.650	0.980	3.309	-1.446	-3.492	0.010
47	A	52	VAL	0	0.003	-0.003	3.234	-4.138	-2.717	0.244	-0.543	-1.123	-0.004
48	A	53	LYS	1	0.852	0.903	2.513	-0.143	4.641	5.290	-2.901	-7.173	0.032
49	A	54	LYS	1	0.879	0.954	3.823	-0.622	-0.440	0.009	0.025	-0.218	0.000
50	A	55	LEU	0	0.014	-0.003	5.497	0.164	0.164	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.014	0.000	8.646	0.264	0.264	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.914	0.954	12.148	0.506	0.506	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.085	0.046	10.982	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.060	0.005	12.737	-0.066	-0.066	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.038	-0.016	16.046	0.096	0.096	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.042	0.017	16.324	0.053	0.053	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.081	0.036	16.125	-0.089	-0.089	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.008	0.006	12.670	-0.092	-0.092	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.061	-0.031	11.785	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.039	0.036	11.342	-0.244	-0.244	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.861	0.936	11.121	0.644	0.644	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.878	0.947	6.169	2.151	2.151	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.010	-0.009	6.857	-0.721	-0.721	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.027	0.022	8.484	-0.385	-0.385	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.790	0.841	5.444	1.202	1.202	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.795	-0.866	1.892	-30.861	-29.607	9.798	-4.705	-6.347	-0.056
67	A	72	LEU	0	-0.019	-0.003	4.838	-0.304	-0.178	-0.001	-0.004	-0.121	0.000
68	A	73	ARG	1	0.890	0.940	7.200	1.385	1.385	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.009	0.008	2.305	-1.779	-0.441	2.472	-0.753	-3.057	0.007
70	A	75	LEU	0	-0.021	-0.022	2.120	-2.439	-1.444	5.125	-1.351	-4.769	0.003
71	A	76	LYS	1	0.774	0.881	6.401	1.531	1.531	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.036	-0.013	7.680	0.228	0.228	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.068	-0.014	2.910	-2.402	-1.736	1.762	-0.549	-1.880	-0.007
74	A	79	LYS	1	0.938	0.964	6.376	0.939	0.939	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.091	0.040	7.152	0.080	0.080	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.840	-0.920	8.283	0.146	0.146	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.032	-0.008	7.927	0.164	0.164	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.031	-0.024	2.229	-0.670	-0.474	1.318	-0.307	-1.207	-0.001
79	A	84	ILE	0	-0.063	-0.014	2.447	-2.961	-0.081	1.481	-1.038	-3.323	0.005
80	A	85	GLY	0	0.080	0.038	4.788	-1.440	-1.254	-0.001	-0.010	-0.175	0.000
81	A	86	LEU	0	-0.084	-0.042	4.591	-0.099	0.138	-0.001	-0.012	-0.224	0.000
82	A	87	LEU	0	-0.002	-0.001	6.878	0.253	0.253	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.831	-0.902	7.185	-0.316	-0.316	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.024	-0.002	6.598	-0.509	-0.509	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.016	-0.003	8.267	0.252	0.252	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.012	-0.015	10.260	-0.084	-0.084	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.021	-0.014	13.089	0.053	0.053	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.061	0.000	16.115	0.050	0.050	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.951	0.951	18.247	0.214	0.214	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.013	0.002	20.789	0.013	0.013	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.067	0.029	19.508	-0.040	-0.040	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.912	-0.964	21.071	-0.420	-0.420	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.924	-0.947	20.474	-0.333	-0.333	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.074	-0.028	12.981	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.049	-0.048	16.492	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.925	-0.943	12.342	-0.699	-0.699	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.010	-0.008	7.398	0.033	0.033	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.000	-0.002	6.727	0.056	0.056	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.021	0.010	2.226	-1.634	-0.677	2.312	-0.803	-2.467	0.001
100	A	105	VAL	0	0.015	0.011	2.815	-2.250	-0.343	0.389	-0.938	-1.358	-0.012
101	A	106	THR	0	0.064	0.026	2.361	-7.936	-4.609	4.359	-2.161	-5.526	-0.025
102	A	107	HIS	0	0.079	0.025	4.104	0.559	0.903	-0.001	-0.019	-0.324	0.000
103	A	108	LEU	0	-0.047	-0.015	2.458	-5.508	-2.298	1.715	-1.719	-3.205	0.010
104	A	109	MET	0	-0.057	-0.026	2.201	-10.838	-8.400	4.269	-2.420	-4.287	0.024
105	A	110	GLY	0	-0.009	-0.017	3.297	-1.355	0.095	0.294	-0.409	-1.335	-0.001
106	A	111	ALA	0	0.028	0.037	4.162	-2.079	-1.887	0.000	-0.054	-0.139	0.000
107	A	112	ASP	-1	-0.818	-0.911	5.202	1.275	1.275	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.056	0.013	7.018	-0.256	-0.256	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.021	-0.017	8.656	-0.159	-0.159	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.045	-0.024	8.275	-0.064	-0.064	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.069	0.048	10.269	-0.096	-0.096	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.007	-0.008	13.039	-0.089	-0.089	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.852	0.928	12.352	-0.384	-0.384	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.077	-0.036	12.510	-0.076	-0.076	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.026	0.023	14.492	0.058	0.058	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.914	0.968	17.542	-0.392	-0.392	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.035	0.021	17.035	0.015	0.015	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.080	-0.041	21.233	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.742	-0.873	23.396	0.358	0.358	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.838	-0.890	22.806	0.448	0.448	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.064	0.030	19.937	0.016	0.016	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.014	-0.006	18.774	0.055	0.055	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.031	-0.016	17.977	0.032	0.032	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.069	0.037	16.971	0.004	0.004	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.021	-0.013	14.275	0.043	0.043	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.014	-0.024	13.064	0.054	0.054	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.037	-0.036	13.188	0.036	0.036	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.021	0.003	11.088	0.017	0.017	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.024	0.003	8.306	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.006	-0.017	8.580	0.078	0.078	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.839	0.934	10.765	-0.305	-0.305	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.020	0.004	6.636	-0.145	-0.145	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.032	-0.026	5.360	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.882	0.941	7.538	-0.199	-0.199	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.042	0.040	5.999	-0.239	-0.239	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.003	0.002	2.554	-2.306	-0.453	0.944	-0.627	-2.170	0.002
137	A	142	HIS	0	-0.079	-0.068	5.857	-0.343	-0.343	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.079	-0.021	8.101	-0.103	-0.103	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.015	0.008	7.243	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.941	-0.968	8.975	-0.454	-0.454	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.071	-0.017	2.560	-0.870	-0.376	0.725	-0.198	-1.020	-0.001
142	A	147	ILE	0	-0.019	-0.027	4.955	0.288	0.405	-0.001	-0.012	-0.104	0.000
143	A	148	HIS	0	-0.044	-0.032	2.377	-7.368	-3.975	2.982	-1.863	-4.511	0.009
144	A	149	ARG	1	0.875	0.925	3.441	-0.004	0.136	0.013	0.161	-0.314	0.000
145	A	150	ASP	-1	-0.916	-0.955	5.665	0.311	0.311	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.021	0.028	5.522	0.203	0.203	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.958	0.965	7.999	-0.725	-0.725	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.043	0.021	9.685	0.257	0.257	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.009	-0.010	6.484	0.124	0.124	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.055	-0.022	5.634	0.235	0.235	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.015	0.001	6.006	0.409	0.409	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.023	0.014	6.189	-0.064	-0.064	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.023	-0.015	7.964	-0.422	-0.422	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.053	-0.022	9.885	0.121	0.121	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.924	-0.986	11.182	1.070	1.070	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.929	-0.938	13.940	0.796	0.796	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.089	-0.052	14.936	-0.124	-0.124	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.876	-0.924	13.518	0.907	0.907	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.032	-0.015	8.227	0.326	0.326	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.879	0.930	6.667	-1.322	-1.322	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.014	-0.001	2.769	-0.481	0.781	0.339	-0.344	-1.256	0.000
162	A	167	LEU	0	-0.027	-0.023	2.292	-7.306	-3.066	4.056	-2.566	-5.729	0.009
163	A	168	ASP	-1	-0.869	-0.929	2.142	-7.717	-4.819	6.201	-2.069	-7.029	0.021
164	A	169	PHE	0	-0.002	0.001	2.473	-8.536	-3.005	5.711	-2.602	-8.640	-0.013
165	A	170	GLY	0	-0.009	0.012	4.424	-1.826	-1.471	-0.001	-0.012	-0.341	0.000
166	A	171	LEU	0	-0.030	-0.014	3.607	-1.110	-0.680	0.003	-0.035	-0.397	0.000
167	A	172	ALA	0	-0.032	-0.031	7.210	0.062	0.062	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.896	0.944	9.473	0.798	0.798	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.033	0.012	9.438	0.090	0.090	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.091	-0.049	12.653	0.000	0.000	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.856	-0.931	16.112	-0.193	-0.193	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.956	-0.977	19.293	-0.212	-0.212	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.814	-0.876	13.435	-0.281	-0.281	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.035	0.006	12.642	0.061	0.061	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.029	-0.023	18.023	0.045	0.045	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.022	0.018	20.508	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.017	-0.002	19.990	0.021	0.021	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.012	0.017	16.154	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.046	0.005	13.024	0.024	0.024	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.092	-0.064	12.709	0.098	0.098	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.854	0.905	13.743	0.001	0.001	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.050	-0.014	16.097	0.034	0.034	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.038	-0.053	12.696	0.008	0.008	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.925	0.972	9.231	-0.162	-0.162	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.030	0.025	13.425	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.018	0.001	15.257	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.757	-0.866	15.389	0.103	0.103	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.013	0.008	11.485	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.085	-0.020	15.820	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.022	-0.027	17.603	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.047	-0.014	18.722	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.007	-0.011	19.729	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.010	-0.012	18.514	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.004	0.009	14.893	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.023	0.018	9.790	0.017	0.017	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.057	0.018	11.681	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.103	0.035	8.681	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.005	0.003	9.719	0.145	0.145	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.036	-0.030	8.979	0.039	0.039	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.707	-0.838	5.970	1.097	1.097	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.014	-0.004	9.272	0.087	0.087	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.013	0.013	12.508	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.001	-0.006	10.654	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.012	0.010	10.632	0.021	0.021	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.040	0.023	12.989	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.090	-0.047	15.633	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.009	-0.001	11.284	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.019	0.018	15.715	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.017	-0.012	17.755	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.834	-0.887	16.290	0.421	0.421	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.049	-0.027	15.790	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.030	-0.004	19.703	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.057	-0.020	23.058	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.024	0.016	20.183	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.853	0.921	20.226	-0.262	-0.262	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.016	0.014	17.898	0.006	0.006	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.021	0.022	20.184	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.017	-0.010	19.529	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.011	0.010	21.028	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.007	-0.004	22.000	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.014	-0.033	22.524	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.866	-0.931	23.842	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.061	0.022	19.583	0.031	0.031	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.023	-0.008	23.042	0.015	0.015	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.871	-0.934	26.387	0.073	0.073	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.049	0.008	18.010	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.010	0.002	23.681	0.017	0.017	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.946	0.972	24.575	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.011	0.003	24.556	0.008	0.008	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.004	0.004	20.301	0.010	0.010	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.018	-0.021	24.415	0.003	0.003	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.950	0.982	27.204	-0.111	-0.111	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.003	0.008	23.926	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.012	-0.023	22.914	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.004	0.020	26.405	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.010	-0.006	27.675	0.001	0.001	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.012	0.006	26.611	0.002	0.002	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.044	0.030	28.502	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.002	-0.027	29.821	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.916	-0.951	28.028	0.014	0.014	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.051	0.032	22.733	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.031	0.007	26.091	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.925	0.953	28.081	0.011	0.011	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.806	0.898	23.228	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.049	0.003	23.682	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.028	0.003	23.043	0.002	0.002	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.026	0.030	24.458	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.802	-0.922	26.211	-0.058	-0.058	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.037	-0.011	28.462	0.011	0.011	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.032	0.013	25.322	0.007	0.007	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.824	0.915	27.278	0.061	0.061	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.021	-0.017	29.102	0.007	0.007	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.060	0.038	28.261	0.005	0.005	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.004	0.006	26.187	0.008	0.008	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.034	-0.032	29.894	0.002	0.002	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.098	-0.034	33.208	0.002	0.002	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.039	-0.014	29.833	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.017	-0.012	34.189	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.009	-0.007	34.201	0.007	0.007	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.008	-0.004	30.790	0.002	0.002	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.013	0.005	32.476	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.898	0.955	27.267	-0.133	-0.133	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.043	-0.013	29.977	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.009	0.002	30.551	0.013	0.013	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.093	0.022	23.696	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.048	0.033	29.232	0.012	0.012	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.067	-0.037	31.530	0.004	0.004	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.060	-0.015	27.493	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.024	-0.016	23.909	0.009	0.009	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.025	0.013	28.764	0.002	0.002	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.030	-0.016	31.095	0.010	0.010	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.006	0.013	26.661	0.009	0.009	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.029	0.004	26.246	-0.036	-0.036	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.036	0.004	27.376	0.006	0.006	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.000	0.006	25.615	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.043	0.018	23.230	0.007	0.007	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.039	-0.024	23.554	0.006	0.006	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.781	-0.870	25.238	0.176	0.176	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.005	0.001	18.212	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.030	-0.001	19.629	0.006	0.006	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.924	-0.964	21.695	0.151	0.151	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.831	0.906	21.371	-0.180	-0.180	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.007	0.015	15.259	0.001	0.001	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.043	-0.014	18.001	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.012	0.012	19.694	-0.028	-0.028	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.001	-0.009	19.941	0.004	0.004	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.847	-0.924	20.472	0.032	0.032	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.021	0.011	16.185	0.004	0.004	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.836	-0.913	17.711	0.010	0.010	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.771	0.865	19.955	-0.044	-0.044	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.694	0.846	14.693	-0.173	-0.173	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.003	0.017	16.981	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.036	-0.003	14.507	0.033	0.033	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.067	0.022	11.294	0.005	0.005	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.013	0.006	13.416	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.012	-0.012	15.769	0.008	0.008	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.009	-0.004	15.746	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.011	-0.001	13.359	0.009	0.009	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.037	0.035	17.379	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.101	-0.046	20.426	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.024	-0.007	22.280	0.012	0.012	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.095	-0.081	20.065	0.012	0.012	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.019	0.002	17.235	0.029	0.029	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.028	-0.003	21.218	0.000	0.000	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.024	-0.002	23.424	-0.035	-0.035	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.087	-0.095	18.588	0.021	0.021	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.102	-0.055	18.871	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.805	-0.900	19.137	0.146	0.146	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.091	-0.037	19.091	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.983	-0.985	20.069	0.036	0.036	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.884	-0.940	16.969	0.139	0.139	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.780	-0.857	14.406	0.242	0.242	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.000	0.003	12.501	-0.029	-0.029	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.041	-0.033	11.984	0.014	0.014	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.013	-0.009	8.978	-0.035	-0.035	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.909	-0.944	11.091	-0.413	-0.413	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.023	-0.031	11.773	-0.089	-0.089	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.020	0.021	7.583	-0.143	-0.143	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.858	-0.897	11.448	-0.571	-0.571	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.022	-0.013	8.663	-0.153	-0.153	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.028	-0.041	12.637	0.028	0.028	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.034	-0.028	9.066	0.047	0.047	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.702	-0.818	9.337	-0.982	-0.982	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.035	-0.005	13.672	0.042	0.042	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.908	0.975	16.677	0.664	0.664	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.919	-0.951	17.249	-0.536	-0.536	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.030	-0.026	17.305	0.026	0.026	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.006	0.000	19.459	-0.020	-0.020	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.017	-0.019	18.241	-0.050	-0.050	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.868	-0.943	18.707	-0.594	-0.594	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.883	-0.937	20.365	-0.509	-0.509	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.021	-0.011	13.962	-0.082	-0.082	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.893	0.961	15.630	0.495	0.495	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.043	0.009	16.553	-0.026	-0.026	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.007	0.010	15.872	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.036	-0.032	11.071	-0.137	-0.137	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.017	-0.002	13.388	-0.060	-0.060	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.867	-0.924	15.748	-0.625	-0.625	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.922	-0.963	12.155	-1.086	-1.086	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.042	-0.021	10.744	-0.056	-0.056	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.042	-0.015	12.883	0.069	0.069	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.033	-0.019	15.965	0.047	0.047	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.037	-0.003	10.189	-0.019	-0.019	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.030	-0.018	13.848	0.108	0.108	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.074	-0.034	12.873	-0.064	-0.064	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.921	-0.948	11.831	-0.089	-0.089	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #347(A:401:GK6)