FMO DATABASE

FMODB ID: PKN3X

Calculation Name: 1ZYJ-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-phenoxy-n-(pyridin-2-ylmethyl)benzamide

ligand 3-letter code: BI5

PDB ID: 1ZYJ

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	-5765624.56223
FMO2-HF: Nuclear repulsion	5625681.328322
FMO2-HF: Total energy	-139943.233908
FMO2-MP2: Total energy	-140351.911371

3D Structure

Snapshot

Ligand structure

BI5

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.
-70.391	-48.375	55.032	-18.815	-58.236	-0.068

Interactive mode: IFIE and PIEDA for fragment #347(A:362:BI5)

Summations of interaction energy for fragment #347(A:362:BI5)

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.
-70.391	-48.375	55.032	-18.815	-58.236	0.068

Interaction energy analysis for fragmet #347(A:362:BI5)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.039

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	0.858	0.909	15.297	-0.034	-0.034	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.091	0.056	18.479	-0.030	-0.030	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.018	0.018	12.904	0.024	0.024	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.056	-0.031	14.331	-0.024	-0.024	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.963	0.972	16.231	0.016	0.016	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.028	0.014	15.046	0.034	0.034	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.902	-0.967	16.611	-0.118	-0.118	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.032	0.019	12.380	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.004	-0.006	13.262	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.908	0.957	16.038	0.139	0.139	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.002	0.012	12.636	0.010	0.010	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.011	-0.006	15.467	0.015	0.015	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.017	-0.016	6.777	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.929	-0.969	13.123	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.013	0.009	9.727	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.021	-0.009	11.056	0.038	0.038	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.866	-0.952	13.647	0.209	0.209	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.844	0.921	11.970	-0.324	-0.324	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.043	-0.017	9.204	0.143	0.143	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.004	0.020	12.220	-0.103	-0.103	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.023	-0.017	11.603	0.069	0.069	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.017	0.018	9.782	0.101	0.101	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.010	0.003	7.276	-0.231	-0.231	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.051	-0.028	7.537	0.306	0.306	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.017	0.023	3.101	-1.007	-0.218	0.063	-0.200	-0.653	0.001
26	A	31	GLY	0	-0.009	0.004	6.469	-0.301	-0.301	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.009	-0.025	6.674	0.183	0.183	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.002	0.006	6.780	0.058	0.058	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.028	0.019	3.612	-0.578	-0.249	0.005	-0.066	-0.270	0.000
30	A	35	TYR	0	0.016	0.000	4.932	0.937	0.937	0.000	0.000	0.000	0.000
31	A	36	GLY	0	-0.024	-0.002	7.514	-0.127	-0.127	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.040	-0.023	7.046	-0.069	-0.069	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.013	0.004	2.601	-2.645	0.047	1.055	-0.928	-2.819	0.009
34	A	39	CYS	0	-0.033	-0.015	5.157	-0.668	-0.668	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.014	0.018	4.705	0.262	0.444	-0.001	-0.013	-0.168	0.000
36	A	41	ALA	0	-0.001	-0.009	6.771	-0.819	-0.819	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.019	-0.002	8.592	0.482	0.482	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.684	-0.835	10.685	0.489	0.489	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.062	-0.035	12.513	0.007	0.007	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.905	0.961	14.214	-0.517	-0.517	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.029	-0.042	12.751	0.033	0.033	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.022	-0.003	14.033	0.007	0.007	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.025	0.020	9.939	0.110	0.110	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.927	0.961	5.295	-1.585	-1.585	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.015	0.005	6.317	0.965	0.965	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.003	-0.006	2.744	-1.662	0.196	2.018	-1.081	-2.796	0.008
47	A	52	VAL	0	0.000	-0.006	3.213	-5.110	-3.359	0.204	-0.733	-1.222	-0.006
48	A	53	LYS	1	0.842	0.902	2.511	-6.702	-2.912	3.071	-2.003	-4.858	0.017
49	A	54	LYS	1	0.883	0.966	4.009	-0.967	-0.701	0.009	-0.050	-0.226	0.001
50	A	55	LEU	0	-0.006	-0.009	6.742	0.188	0.188	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.029	-0.017	9.427	-0.099	-0.099	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.902	0.971	12.691	0.098	0.098	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.034	0.014	12.216	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.084	0.019	13.999	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.021	0.006	17.468	0.002	0.002	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.025	-0.001	19.138	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.084	0.035	19.276	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.009	0.003	17.325	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.051	-0.028	15.386	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.022	0.018	14.441	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.822	0.918	15.131	0.193	0.193	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.861	0.927	10.880	0.247	0.247	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.001	0.002	10.310	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.015	0.019	10.141	-0.092	-0.092	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.768	0.849	10.535	0.304	0.304	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.830	-0.904	4.315	0.062	0.232	0.001	-0.020	-0.152	0.000
67	A	72	LEU	0	-0.010	-0.006	6.809	-0.324	-0.324	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.878	0.927	8.078	0.242	0.242	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.026	-0.003	7.745	0.036	0.036	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.010	-0.012	2.449	-1.232	-0.326	1.027	-0.332	-1.600	-0.003
71	A	76	LYS	1	0.768	0.857	6.351	0.592	0.592	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.057	-0.023	9.068	0.144	0.144	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.082	-0.017	7.871	0.165	0.165	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.940	0.963	9.738	0.081	0.081	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.093	0.043	11.423	0.101	0.101	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.829	-0.896	11.598	1.051	1.051	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.013	-0.013	10.761	0.254	0.254	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.034	-0.020	8.021	-0.111	-0.111	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.081	-0.015	3.093	-1.398	0.228	0.144	-0.419	-1.351	0.001
80	A	85	GLY	0	0.109	0.047	6.036	-0.597	-0.597	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.065	-0.028	3.090	-0.580	-0.100	0.031	-0.093	-0.417	-0.001
82	A	87	LEU	0	-0.014	-0.004	5.620	0.478	0.478	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.851	-0.928	6.284	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.020	-0.004	5.902	-0.759	-0.759	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.018	0.001	7.697	0.242	0.242	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.017	-0.043	9.931	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.003	-0.003	12.547	0.016	0.016	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.018	0.020	15.427	0.016	0.016	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.986	0.981	17.607	0.014	0.014	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.002	0.000	20.313	0.004	0.004	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.049	0.019	19.884	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.978	-0.992	21.183	-0.066	-0.066	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.947	-0.971	20.746	-0.055	-0.055	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.069	-0.020	13.204	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.016	-0.016	16.602	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.937	-0.961	12.410	-0.058	-0.058	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.030	0.010	7.868	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.025	0.007	6.624	0.246	0.246	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.012	0.007	2.568	-1.815	-0.228	1.128	-0.764	-1.951	0.004
100	A	105	VAL	0	0.010	0.009	2.589	-3.725	-2.275	1.181	-0.897	-1.734	-0.013
101	A	106	THR	0	0.012	-0.005	2.230	-1.647	-0.590	5.618	-1.431	-5.244	0.008
102	A	107	HIS	0	0.069	0.030	4.468	0.309	0.733	0.000	-0.043	-0.381	0.000
103	A	108	LEU	0	-0.075	-0.027	2.146	-8.873	-3.799	6.352	-3.282	-8.143	0.012
104	A	109	MET	0	-0.001	-0.016	1.939	-10.133	-10.119	6.762	-2.506	-4.270	0.024
105	A	110	GLY	0	0.030	0.012	1.876	-9.347	-18.809	18.119	-3.657	-5.000	0.017
106	A	111	ALA	0	-0.028	-0.011	2.954	-4.435	-3.876	3.850	1.549	-5.958	-0.008
107	A	112	ASP	-1	-0.808	-0.894	2.731	-6.638	-5.761	1.449	0.110	-2.436	-0.011
108	A	113	LEU	0	0.060	0.012	3.750	0.643	0.825	0.008	-0.024	-0.166	0.000
109	A	114	ASN	0	-0.047	-0.031	7.001	0.267	0.267	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.074	-0.061	6.177	0.609	0.609	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.007	0.016	7.161	0.253	0.253	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.015	-0.007	9.655	0.144	0.144	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.843	0.937	10.591	1.215	1.215	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.042	-0.016	12.734	0.054	0.054	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.018	0.009	11.829	0.050	0.050	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.908	0.985	15.409	0.062	0.062	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.005	-0.010	13.328	0.047	0.047	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.004	-0.018	17.399	-0.032	-0.032	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.757	-0.902	19.521	0.133	0.133	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.831	-0.895	20.212	0.389	0.389	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.068	0.055	15.790	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.031	-0.010	16.243	0.044	0.044	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.044	-0.014	17.584	0.033	0.033	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.096	0.051	13.792	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.011	-0.010	11.472	0.053	0.053	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.028	-0.027	14.064	0.007	0.007	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.043	-0.039	16.429	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.043	0.018	12.363	0.196	0.196	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.047	-0.010	12.329	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.014	-0.014	14.484	-0.078	-0.078	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.801	0.900	16.044	-0.743	-0.743	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.024	0.007	13.750	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.043	-0.033	14.196	-0.114	-0.114	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.875	0.926	15.735	-0.245	-0.245	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.048	0.042	12.116	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.004	0.010	10.695	-0.069	-0.069	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.092	-0.068	14.078	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.054	-0.018	17.413	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.005	0.005	14.950	0.000	0.000	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.967	-0.994	17.065	-0.163	-0.163	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.016	0.013	11.686	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.041	-0.030	14.872	0.032	0.032	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.068	-0.046	8.294	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.859	0.907	12.311	0.255	0.255	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.907	-0.958	11.252	-0.701	-0.701	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.029	0.026	11.224	-0.114	-0.114	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.879	0.934	9.970	1.127	1.127	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.047	0.022	9.749	-0.064	-0.064	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.030	0.006	6.697	0.178	0.178	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.074	-0.017	5.629	-1.145	-1.145	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.025	-0.001	6.847	0.598	0.598	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.007	0.012	2.499	-2.785	-1.297	0.839	-0.631	-1.696	0.005
153	A	158	VAL	0	-0.018	-0.006	3.981	0.097	0.356	0.000	-0.022	-0.237	0.000
154	A	159	ASN	0	-0.041	-0.028	4.820	0.464	0.648	-0.001	-0.008	-0.176	0.000
155	A	160	GLU	-1	-0.956	-0.996	6.958	0.893	0.893	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.885	-0.917	10.123	1.131	1.131	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.108	-0.097	9.879	-0.306	-0.306	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.831	-0.871	9.941	1.833	1.833	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.034	-0.037	7.936	0.587	0.587	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.879	0.937	5.727	-3.206	-3.206	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.007	-0.003	7.255	0.116	0.116	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.009	-0.015	2.811	-2.800	-0.467	2.066	-0.814	-3.585	0.007
163	A	168	ASP	-1	-0.839	-0.915	3.284	-2.942	-1.894	0.035	-0.455	-0.627	-0.004
164	A	169	PHE	0	0.040	0.017	5.383	0.166	0.269	-0.001	-0.002	-0.100	0.000
165	A	170	GLY	0	0.052	0.020	8.102	-0.128	-0.128	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.035	-0.031	8.940	0.051	0.051	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.026	0.022	11.887	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.895	0.960	5.577	0.920	0.920	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.020	0.029	11.448	0.039	0.039	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.083	-0.070	13.801	0.019	0.019	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.867	-0.907	11.006	-0.252	-0.252	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.784	-0.928	10.102	-0.797	-0.797	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.830	-0.920	11.449	-0.565	-0.565	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.060	-0.013	14.738	0.012	0.012	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.042	-0.010	9.798	0.086	0.086	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.022	0.000	13.083	-0.049	-0.049	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.070	-0.029	9.315	-0.217	-0.217	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.014	-0.001	12.043	0.041	0.041	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.018	0.012	13.798	-0.092	-0.092	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.045	-0.022	13.031	0.049	0.049	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.896	0.914	15.344	0.424	0.424	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.034	-0.014	16.425	0.021	0.021	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.030	-0.032	14.844	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.894	0.967	15.335	0.532	0.532	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.037	0.020	19.506	0.020	0.020	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.006	0.013	22.155	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.776	-0.892	23.692	-0.170	-0.170	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.060	-0.027	18.932	0.004	0.004	0.000	0.000	0.000	0.000
189	A	194	MET	0	0.002	-0.001	21.914	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.100	-0.056	24.504	0.013	0.013	0.000	0.000	0.000	0.000
191	A	196	ASN	0	0.017	0.017	25.179	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.005	-0.003	26.463	0.011	0.011	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.058	-0.042	26.263	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.024	0.018	24.534	0.011	0.011	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.059	0.048	18.721	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.106	0.064	22.670	0.004	0.004	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.088	0.013	18.959	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.003	-0.013	19.774	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.064	-0.027	18.090	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.705	-0.833	15.608	-0.278	-0.278	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.008	0.002	17.791	0.010	0.010	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.005	0.014	20.659	0.021	0.021	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.000	-0.016	16.501	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.006	0.004	16.625	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.051	0.022	17.809	0.013	0.013	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.079	-0.041	18.392	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.009	0.002	12.765	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.025	0.015	16.029	0.013	0.013	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.017	0.004	18.150	0.010	0.010	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.855	-0.913	14.870	-0.573	-0.573	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.039	-0.014	12.747	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.001	0.016	16.560	0.031	0.031	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.050	-0.033	20.282	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.045	-0.021	17.593	0.010	0.010	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.897	0.943	18.510	0.219	0.219	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.020	0.021	17.286	0.019	0.019	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.003	0.007	19.192	0.031	0.031	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.004	-0.011	21.194	0.025	0.025	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.024	0.009	20.969	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.006	0.010	22.017	0.017	0.017	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.049	-0.046	22.944	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.837	-0.931	24.452	-0.297	-0.297	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.004	0.006	25.027	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.002	-0.007	26.026	0.011	0.011	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.875	-0.918	27.267	-0.260	-0.260	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.044	0.022	22.076	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.018	0.008	25.993	0.013	0.013	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.931	0.963	28.628	0.209	0.209	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.027	-0.012	25.536	0.021	0.021	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.023	0.018	24.446	0.014	0.014	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.001	-0.011	27.901	0.018	0.018	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.897	0.960	31.040	0.180	0.180	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.008	0.027	26.548	0.009	0.009	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.006	-0.023	28.509	0.014	0.014	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.006	0.011	31.393	0.010	0.010	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.039	-0.026	33.991	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.004	-0.016	34.049	0.007	0.007	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.050	0.038	36.259	0.004	0.004	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.018	-0.009	38.758	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.934	-0.978	37.809	-0.053	-0.053	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.025	0.026	32.441	0.000	0.000	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.008	-0.014	36.292	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.915	0.959	38.410	0.050	0.050	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.789	0.887	33.764	0.073	0.073	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.061	-0.006	34.131	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.039	0.017	35.608	0.005	0.005	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.003	0.002	35.386	0.004	0.004	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.877	-0.956	37.235	-0.081	-0.081	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.000	-0.009	37.820	0.000	0.000	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.006	-0.007	34.073	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.939	0.975	36.042	0.083	0.083	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.018	0.011	38.416	0.005	0.005	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.031	-0.014	32.475	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.010	0.003	33.445	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.009	-0.005	36.766	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.061	-0.027	39.540	0.003	0.003	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.066	-0.008	33.964	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.016	-0.020	38.125	0.005	0.005	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.008	0.009	38.125	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.003	0.004	35.171	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.023	0.012	37.569	0.002	0.002	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.860	0.911	32.526	0.060	0.060	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.029	-0.002	32.243	0.004	0.004	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.007	-0.002	33.329	0.007	0.007	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.087	0.030	27.298	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.024	0.028	30.159	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.084	-0.055	32.304	0.003	0.003	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.027	-0.003	27.567	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.019	-0.015	23.689	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.012	-0.004	27.768	0.018	0.018	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.022	-0.008	28.526	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.007	0.013	25.621	0.012	0.012	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.027	0.012	26.069	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.044	0.003	27.779	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.011	0.005	28.063	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.052	0.029	23.868	0.000	0.000	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.042	-0.022	25.533	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.823	-0.894	27.808	0.014	0.014	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.019	0.012	22.616	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.025	-0.001	21.917	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.843	-0.908	25.364	-0.070	-0.070	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.852	0.927	28.016	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.019	0.010	20.881	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.031	-0.013	22.576	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.001	0.015	26.270	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.013	-0.009	28.090	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.823	-0.907	28.990	-0.087	-0.087	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.026	0.015	25.768	0.007	0.007	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.842	-0.917	27.549	-0.073	-0.073	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.803	0.890	30.042	0.062	0.062	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.743	0.880	23.212	0.138	0.138	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.027	0.009	25.159	0.003	0.003	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.055	0.004	24.042	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.073	0.025	19.929	0.010	0.010	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.015	0.004	21.903	0.027	0.027	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.006	-0.007	24.049	0.006	0.006	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.009	-0.012	23.304	0.007	0.007	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.011	0.001	20.159	0.003	0.003	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.029	0.035	23.968	0.016	0.016	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.117	-0.066	26.110	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.020	-0.010	26.919	0.018	0.018	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.096	-0.067	21.192	0.011	0.011	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.017	0.000	20.038	0.007	0.007	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.019	0.002	24.103	0.026	0.026	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.010	-0.015	24.322	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.083	-0.070	19.440	0.051	0.051	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.116	-0.071	22.485	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.791	-0.892	23.921	0.318	0.318	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.102	-0.047	24.673	0.008	0.008	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.969	-0.974	26.611	0.197	0.197	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.907	-0.953	21.153	0.540	0.540	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.777	-0.837	20.523	0.341	0.341	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.002	0.006	18.049	-0.069	-0.069	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.019	-0.021	18.695	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.009	-0.014	15.535	0.019	0.019	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.906	-0.931	17.228	0.041	0.041	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.037	-0.028	17.762	-0.030	-0.030	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.029	0.008	12.479	-0.038	-0.038	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.848	-0.897	17.214	-0.147	-0.147	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.025	-0.005	16.112	-0.059	-0.059	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.041	-0.040	17.864	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.029	-0.030	13.594	0.017	0.017	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.673	-0.817	15.038	-0.311	-0.311	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.055	-0.009	19.025	0.004	0.004	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.901	0.976	21.608	0.159	0.159	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.924	-0.955	21.999	-0.165	-0.165	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.017	-0.013	21.091	0.009	0.009	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.002	-0.015	23.410	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.004	-0.001	20.020	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.882	-0.955	20.355	-0.122	-0.122	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.841	-0.911	21.665	-0.121	-0.121	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.019	-0.015	17.340	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.888	0.954	16.648	0.102	0.102	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.015	0.014	17.190	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.002	0.013	17.493	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.049	-0.039	11.774	-0.033	-0.033	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.008	-0.007	13.608	-0.033	-0.033	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.865	-0.934	15.790	-0.154	-0.154	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.928	-0.949	12.124	-0.312	-0.312	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.019	0.003	10.754	-0.038	-0.038	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.022	-0.008	12.567	0.013	0.013	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.055	-0.027	15.450	0.016	0.016	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.041	-0.010	8.954	-0.030	-0.030	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.017	0.001	13.018	0.046	0.046	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.083	-0.043	11.629	-0.041	-0.041	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.911	-0.950	10.409	0.414	0.414	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:362:BI5)