FMO DATABASE

FMODB ID: PZVNP

Calculation Name: 1W7H-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 3-(benzyloxy)pyridin-2-amine

ligand 3-letter code: 3IP

PDB ID: 1W7H

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
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5611657.034268
FMO2-HF: Nuclear repulsion	5472055.9089
FMO2-HF: Total energy	-139601.125368
FMO2-MP2: Total energy	-140008.514385

3D Structure

Snapshot

Ligand structure

3IP

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.
-66.370	-41.725	40.813	-21.344	-44.112	-0.041

Interactive mode: IFIE and PIEDA for fragment #347(A:1355:3IP)

Summations of interaction energy for fragment #347(A:1355:3IP)

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.
-66.37	-41.725	40.813	-21.344	-44.112	0.041

Interaction energy analysis for fragmet #347(A:1355:3IP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.015

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	0.847	0.901	15.357	0.104	0.104	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.093	0.061	18.546	-0.015	-0.015	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.022	0.013	13.118	0.004	0.004	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.029	-0.017	14.931	0.014	0.014	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.927	0.953	16.522	-0.004	-0.004	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.016	0.005	15.410	0.030	0.030	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.952	-0.965	16.435	0.075	0.075	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.005	0.001	12.414	0.018	0.018	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.002	-0.007	12.520	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.960	0.953	11.506	-0.118	-0.118	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.089	-0.014	13.795	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.067	0.048	15.720	0.022	0.022	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.004	-0.012	7.103	0.004	0.004	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.876	-0.950	13.167	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.001	0.008	10.557	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.032	-0.010	11.441	0.030	0.030	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.860	-0.949	14.077	0.064	0.064	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.798	0.898	12.369	0.163	0.163	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.045	-0.028	9.171	0.046	0.046	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.010	-0.002	12.850	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.006	-0.012	13.187	0.048	0.048	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.018	-0.006	10.152	0.104	0.104	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.009	0.011	9.916	-0.134	-0.134	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.014	-0.011	8.181	0.232	0.232	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.049	0.022	3.212	-0.840	-0.030	0.094	-0.238	-0.665	0.001
26	A	31	GLY	0	0.026	0.006	4.382	-0.414	-0.335	0.000	-0.021	-0.058	0.000
27	A	32	SER	0	-0.040	-0.022	4.760	0.042	0.080	-0.001	-0.005	-0.032	0.000
28	A	33	GLY	0	-0.020	-0.003	7.321	0.029	0.029	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.015	-0.005	6.579	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.047	0.026	2.696	-3.164	-0.348	1.181	-0.780	-3.217	-0.006
31	A	36	GLY	0	-0.003	0.013	4.334	-0.088	0.143	0.000	-0.022	-0.208	0.000
32	A	37	SER	0	-0.058	-0.051	6.825	-0.106	-0.106	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.007	0.007	2.590	-2.156	-0.046	1.280	-0.841	-2.548	0.007
34	A	39	CYS	0	-0.041	0.001	5.196	-0.074	0.030	-0.001	-0.007	-0.096	0.000
35	A	40	ALA	0	0.033	0.027	5.587	0.376	0.376	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.010	-0.001	7.098	-0.585	-0.585	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.002	0.007	9.581	0.212	0.212	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.710	-0.822	10.645	-0.115	-0.115	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.035	-0.043	12.649	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.899	0.944	14.915	0.036	0.036	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.002	-0.021	12.419	0.010	0.010	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.007	0.013	14.645	0.001	0.001	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.008	0.019	9.194	0.085	0.085	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.939	0.966	7.713	-1.278	-1.278	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.018	0.004	5.648	0.074	0.074	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.007	0.011	2.824	-2.446	0.419	2.085	-1.536	-3.414	0.013
47	A	52	VAL	0	-0.001	-0.003	3.005	-4.500	-2.875	0.228	-0.769	-1.083	-0.008
48	A	53	LYS	1	0.855	0.921	2.820	-9.608	-3.888	2.883	-3.151	-5.452	0.041
49	A	54	LYS	1	0.868	0.953	4.416	-0.667	-0.462	0.003	-0.047	-0.161	0.000
50	A	55	LEU	0	0.006	-0.001	6.140	0.038	0.038	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.029	-0.018	9.175	-0.098	-0.098	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.916	0.959	12.623	0.039	0.039	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.058	0.036	11.211	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.061	0.006	13.044	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.017	-0.001	15.658	0.025	0.025	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.016	-0.005	17.927	0.003	0.003	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.106	0.049	18.174	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.002	0.002	16.243	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.020	-0.018	13.354	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.062	0.041	13.335	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.859	0.954	14.121	0.253	0.253	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.890	0.939	10.715	0.310	0.310	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.004	0.010	9.183	-0.090	-0.090	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.036	0.029	9.235	-0.127	-0.127	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.792	0.881	10.319	0.455	0.455	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.853	-0.921	3.139	-2.893	-1.767	0.096	-0.510	-0.712	-0.004
67	A	72	LEU	0	-0.008	0.000	6.522	-0.331	-0.331	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.885	0.930	7.543	0.444	0.444	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.001	0.008	7.343	0.023	0.023	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.002	-0.021	2.423	-0.951	-0.335	1.205	-0.313	-1.509	-0.004
71	A	76	LYS	1	0.792	0.888	6.674	0.729	0.729	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.047	-0.013	9.273	0.095	0.095	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.069	-0.014	9.788	0.073	0.073	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.952	0.972	10.691	0.389	0.389	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.088	0.046	13.035	0.049	0.049	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.823	-0.899	12.392	-0.085	-0.085	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.024	-0.013	11.606	0.012	0.012	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.026	-0.022	9.780	0.029	0.029	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.063	-0.009	3.220	-0.479	0.046	0.013	-0.076	-0.462	0.000
80	A	85	GLY	0	0.082	0.044	7.170	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.074	-0.041	3.696	-0.457	-0.221	0.003	-0.042	-0.196	0.000
82	A	87	LEU	0	-0.021	-0.019	5.921	0.254	0.254	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.844	-0.917	6.220	-0.257	-0.257	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.028	-0.004	5.797	-0.505	-0.505	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.005	0.003	7.770	0.189	0.189	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.008	-0.026	10.006	0.029	0.029	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.019	-0.008	12.779	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.026	0.006	15.718	0.014	0.014	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.929	0.958	18.004	0.053	0.053	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.011	0.014	20.789	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.060	0.027	19.166	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.915	-0.966	20.772	-0.117	-0.117	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.939	-0.971	20.719	-0.077	-0.077	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.051	-0.011	12.620	0.003	0.003	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.026	-0.035	16.588	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.951	-0.962	12.410	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.023	0.003	7.414	-0.043	-0.043	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.005	-0.006	6.658	0.259	0.259	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.018	0.009	2.414	-1.800	-0.479	2.283	-1.025	-2.579	0.005
100	A	105	VAL	0	0.016	0.010	2.666	-2.247	-0.998	1.177	-0.738	-1.688	-0.010
101	A	106	THR	0	0.020	0.022	2.509	-4.554	-2.283	4.739	-1.929	-5.081	0.003
102	A	107	HIS	0	0.095	0.031	4.316	0.194	0.756	0.001	-0.204	-0.359	0.000
103	A	108	LEU	0	-0.061	-0.024	1.931	-11.495	-11.392	9.542	-4.067	-5.579	-0.020
104	A	109	MET	0	0.006	0.006	2.010	-11.340	-13.777	12.963	-4.187	-6.339	0.037
105	A	110	GLY	0	-0.030	-0.019	2.544	-3.221	-1.761	1.037	-0.568	-1.929	-0.012
106	A	111	ALA	0	0.013	0.006	5.085	-0.449	-0.368	-0.001	-0.003	-0.077	0.000
107	A	112	ASP	-1	-0.841	-0.902	7.663	1.003	1.003	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.057	0.011	9.003	-0.160	-0.160	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.057	-0.027	11.778	-0.151	-0.151	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.140	-0.086	7.963	-0.069	-0.069	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.066	0.038	11.142	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.003	0.011	13.669	-0.048	-0.048	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.974	0.978	13.857	-0.274	-0.274	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.100	-0.044	17.893	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.027	-0.010	18.780	0.005	0.005	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.947	0.981	21.845	-0.086	-0.086	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.035	0.028	19.113	0.013	0.013	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.006	-0.014	23.366	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.786	-0.900	25.036	0.071	0.071	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.848	-0.899	24.979	0.111	0.111	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.055	0.012	19.945	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.044	-0.021	20.927	0.009	0.009	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.040	-0.024	22.133	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.072	0.042	17.835	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.015	-0.006	15.556	0.000	0.000	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.026	-0.026	17.645	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.024	-0.025	20.082	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.021	-0.003	15.187	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.041	-0.007	15.242	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.003	-0.014	16.847	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.818	0.918	17.114	0.011	0.011	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.016	0.006	15.249	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.028	-0.024	16.176	-0.055	-0.055	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.875	0.925	17.779	0.085	0.085	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.037	0.030	13.912	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.010	-0.008	12.718	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.090	-0.061	15.938	0.004	0.004	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.066	-0.014	19.115	0.008	0.008	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.012	0.007	16.760	0.008	0.008	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.949	-0.973	18.398	-0.242	-0.242	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.035	-0.009	12.542	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.038	-0.031	15.705	0.034	0.034	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.016	0.004	9.766	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.856	0.914	13.039	0.374	0.374	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.936	-0.988	11.755	-0.315	-0.315	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.035	0.033	12.903	0.012	0.012	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.927	0.963	12.156	0.196	0.196	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.059	0.028	13.643	0.031	0.031	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.015	-0.012	10.617	0.066	0.066	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.088	-0.020	8.979	0.144	0.144	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.007	-0.001	9.799	-0.108	-0.108	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.023	0.015	6.470	0.169	0.169	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.007	-0.009	8.396	-0.307	-0.307	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.100	-0.045	9.848	0.185	0.185	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.935	-0.982	11.217	0.418	0.418	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.912	-0.943	14.267	0.293	0.293	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.080	-0.034	15.203	-0.062	-0.062	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.836	-0.897	12.450	0.241	0.241	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.005	-0.002	11.095	0.133	0.133	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.849	0.920	6.416	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.001	-0.002	9.193	0.181	0.181	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.000	-0.014	4.554	-0.447	-0.160	-0.001	-0.019	-0.268	0.000
163	A	168	ASP	-1	-0.942	-0.962	3.681	-3.009	-2.367	0.004	-0.246	-0.400	-0.002
164	A	169	PHE	0	0.050	0.012	5.940	0.360	0.360	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.033	0.020	8.302	-0.087	-0.087	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.006	-0.001	5.688	0.096	0.096	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.086	-0.070	9.798	0.102	0.102	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.910	0.960	12.214	0.257	0.257	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.069	0.047	12.870	0.004	0.004	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.062	-0.017	16.206	0.028	0.028	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.867	-0.948	19.068	-0.135	-0.135	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.973	-0.974	21.406	-0.083	-0.083	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.819	-0.915	15.343	-0.255	-0.255	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.044	-0.006	18.587	0.002	0.002	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.026	-0.021	20.768	0.015	0.015	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.016	0.017	23.760	0.005	0.005	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.008	-0.003	24.010	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.006	0.011	19.589	0.011	0.011	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.075	0.021	17.031	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.101	-0.072	15.069	0.001	0.001	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.836	0.898	17.230	0.039	0.039	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.040	-0.014	20.369	0.002	0.002	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.038	-0.044	18.220	0.008	0.008	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.923	0.983	16.342	0.202	0.202	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.052	0.025	21.008	0.015	0.015	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.025	0.014	23.858	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.764	-0.878	25.412	-0.109	-0.109	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.009	-0.001	19.826	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.100	-0.023	23.614	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.015	-0.023	24.530	0.003	0.003	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.058	-0.021	26.286	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.014	-0.005	27.314	0.005	0.005	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.015	-0.012	28.355	0.007	0.007	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.004	0.007	26.167	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.018	0.024	18.988	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.081	0.044	22.353	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.091	0.030	20.076	0.018	0.018	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.018	-0.006	20.934	0.003	0.003	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.057	-0.038	19.190	0.016	0.016	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.725	-0.856	16.980	-0.261	-0.261	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.008	0.000	19.549	0.021	0.021	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.011	-0.005	22.626	0.021	0.021	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.001	-0.011	18.319	0.007	0.007	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.016	0.012	19.213	0.026	0.026	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.036	0.017	21.077	0.024	0.024	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.080	-0.037	21.823	0.012	0.012	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.006	0.009	16.839	0.015	0.015	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.012	0.015	20.989	0.019	0.019	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.006	-0.008	23.206	0.010	0.010	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.840	-0.906	20.035	0.103	0.103	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.000	0.002	18.358	0.015	0.015	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.000	0.010	22.309	0.006	0.006	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.067	-0.035	25.771	0.001	0.001	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.013	0.001	23.055	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.856	0.920	23.762	-0.085	-0.085	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.036	0.031	22.080	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.027	0.025	24.256	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.006	-0.020	25.620	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.001	0.002	25.199	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.013	0.009	26.188	0.001	0.001	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.008	-0.028	26.537	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.860	-0.931	27.268	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.064	0.024	24.401	0.012	0.012	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.021	-0.007	28.064	0.001	0.001	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.891	-0.947	30.684	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.052	0.015	23.647	0.005	0.005	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.003	0.007	29.180	0.002	0.002	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.953	0.970	31.033	0.028	0.028	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.030	-0.007	29.497	0.004	0.004	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.002	0.009	26.923	0.003	0.003	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.019	-0.022	31.267	0.002	0.002	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.938	0.980	34.603	0.003	0.003	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.001	0.009	31.160	0.003	0.003	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.004	-0.017	31.541	0.002	0.002	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.003	0.022	34.868	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.026	-0.014	36.397	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.001	-0.008	35.614	0.001	0.001	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.052	0.041	38.127	0.002	0.002	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.008	-0.019	40.132	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.937	-0.966	39.225	-0.051	-0.051	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.046	0.023	33.249	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.029	0.002	36.499	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.934	0.962	38.168	0.050	0.050	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.753	0.851	34.127	0.069	0.069	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.030	0.015	33.391	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.022	0.008	32.676	0.005	0.005	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.019	0.020	33.010	0.004	0.004	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.919	-0.981	34.983	-0.051	-0.051	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.015	0.009	36.200	0.005	0.005	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.032	0.014	33.452	0.003	0.003	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.909	0.960	35.436	0.065	0.065	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.029	-0.016	37.892	0.004	0.004	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.046	0.027	34.929	0.003	0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.011	0.017	34.369	0.004	0.004	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.023	-0.024	38.112	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.101	-0.049	40.481	0.003	0.003	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.053	-0.018	36.852	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.009	-0.008	41.577	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.023	-0.015	42.178	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.014	-0.007	37.887	0.004	0.004	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.006	0.011	40.971	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.866	0.922	36.119	0.011	0.011	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.030	-0.003	37.382	0.003	0.003	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.013	-0.003	38.610	0.000	0.000	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.092	0.022	31.829	0.003	0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.027	0.026	35.681	0.005	0.005	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.047	-0.028	37.820	0.005	0.005	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.032	-0.001	32.996	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.036	-0.022	29.264	0.005	0.005	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.014	0.003	33.419	0.002	0.002	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.031	-0.017	34.197	0.005	0.005	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.014	0.008	31.485	0.005	0.005	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.041	0.017	31.154	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.035	0.008	32.930	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.017	0.004	31.917	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.041	0.023	28.971	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.042	-0.027	30.412	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.783	-0.878	32.922	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.006	0.007	26.203	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.017	-0.013	26.952	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.902	-0.940	29.834	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.854	0.928	31.309	0.012	0.012	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.006	0.018	25.279	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.052	-0.009	26.171	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.007	0.009	29.164	0.004	0.004	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.008	-0.002	30.038	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.842	-0.918	30.689	-0.076	-0.076	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.032	0.013	27.244	0.005	0.005	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.826	-0.894	29.046	-0.092	-0.092	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.823	0.904	31.295	0.052	0.052	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.704	0.844	25.382	0.096	0.096	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.001	0.026	27.468	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.033	-0.001	25.717	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.072	0.018	21.900	0.011	0.011	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.024	0.004	23.975	0.011	0.011	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.015	-0.004	26.138	0.011	0.011	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.013	-0.012	25.486	0.009	0.009	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.011	0.000	22.096	0.010	0.010	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.022	0.034	26.232	0.008	0.008	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.101	-0.059	29.049	0.006	0.006	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.016	-0.009	29.943	0.005	0.005	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.083	-0.061	25.614	0.007	0.007	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.007	-0.003	23.765	0.009	0.009	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.015	-0.006	27.499	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.044	-0.013	26.599	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.060	-0.068	23.308	0.009	0.009	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.111	-0.042	24.931	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.829	-0.915	25.335	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.072	-0.029	26.013	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.972	-0.978	27.840	-0.054	-0.054	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.904	-0.952	22.049	-0.049	-0.049	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.800	-0.880	21.892	-0.038	-0.038	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.003	0.018	19.845	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.011	-0.020	20.852	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.013	-0.013	17.188	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.911	-0.941	18.307	-0.243	-0.243	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.014	-0.013	18.758	-0.027	-0.027	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.015	0.003	12.773	-0.048	-0.048	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.854	-0.897	17.955	-0.257	-0.257	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.022	-0.011	16.255	-0.057	-0.057	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.052	-0.042	18.322	0.013	0.013	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.010	-0.015	13.667	0.026	0.026	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.721	-0.863	14.932	-0.418	-0.418	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.080	-0.032	18.901	0.019	0.019	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.894	0.963	21.317	0.247	0.247	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.962	-0.988	21.797	-0.185	-0.185	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.001	0.004	20.338	0.007	0.007	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.012	-0.001	22.909	0.000	0.000	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.018	-0.020	19.454	-0.016	-0.016	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.877	-0.946	19.706	-0.153	-0.153	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.876	-0.926	21.077	-0.168	-0.168	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.006	-0.008	16.604	-0.031	-0.031	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.885	0.961	16.104	0.112	0.112	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.032	0.007	16.587	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.002	0.003	16.387	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.057	-0.038	11.184	-0.046	-0.046	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.013	-0.001	13.152	-0.039	-0.039	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.847	-0.919	15.311	-0.253	-0.253	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.906	-0.931	11.747	-0.499	-0.499	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.055	-0.032	10.234	-0.050	-0.050	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.022	-0.014	12.170	0.000	0.000	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.066	-0.033	15.132	0.008	0.008	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.050	-0.014	9.388	-0.020	-0.020	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.025	-0.013	13.204	0.053	0.053	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.083	-0.036	12.283	-0.047	-0.047	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.905	-0.948	11.375	-0.200	-0.200	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:1355:3IP)