FMO DATABASE

FMODB ID: P2K8R

Calculation Name: 3BUU-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BUU

Chain ID: A

ChEMBL ID:

UniProt ID: Q82SR2

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	225
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2876430.968157
FMO2-HF: Nuclear repulsion	2786240.788669
FMO2-HF: Total energy	-90190.179488
FMO2-MP2: Total energy	-90454.622423

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:33:ACE)

Summations of interaction energy for fragment #1(A:33:ACE)

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.
0.583	1.499	-0.012	-0.419	-0.485	-0.001

Interaction energy analysis for fragmet #1(A:33:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.013

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].
3	A	35	VAL	0	0.016	0.030	3.840	0.819	1.735	-0.012	-0.419	-0.485	-0.001
4	A	36	THR	0	0.019	0.015	6.897	-0.004	-0.004	0.000	0.000	0.000	0.000
5	A	37	ALA	0	0.055	0.011	9.265	0.074	0.074	0.000	0.000	0.000	0.000
6	A	38	GLN	0	0.036	0.007	11.681	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	39	SER	0	0.001	0.014	8.882	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	40	ILE	0	-0.022	-0.009	10.978	0.038	0.038	0.000	0.000	0.000	0.000
9	A	41	LEU	0	-0.011	-0.010	12.869	0.037	0.037	0.000	0.000	0.000	0.000
10	A	42	GLU	-1	-0.912	-0.955	12.333	0.030	0.030	0.000	0.000	0.000	0.000
11	A	43	LYS	1	0.947	0.977	8.935	0.047	0.047	0.000	0.000	0.000	0.000
12	A	44	ALA	0	0.029	0.016	14.656	0.015	0.015	0.000	0.000	0.000	0.000
13	A	45	ASP	-1	-0.757	-0.880	17.818	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	46	GLU	-1	-0.953	-0.975	14.765	0.045	0.045	0.000	0.000	0.000	0.000
15	A	47	ILE	0	0.009	0.025	17.003	0.007	0.007	0.000	0.000	0.000	0.000
16	A	48	ARG	1	0.865	0.933	20.304	0.039	0.039	0.000	0.000	0.000	0.000
17	A	49	PHE	0	-0.058	-0.043	22.667	0.003	0.003	0.000	0.000	0.000	0.000
18	A	50	PRO	0	0.035	0.017	22.438	0.002	0.002	0.000	0.000	0.000	0.000
19	A	51	GLN	0	-0.057	-0.029	19.003	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	52	ASP	-1	-0.865	-0.938	22.312	0.060	0.060	0.000	0.000	0.000	0.000
21	A	53	SER	0	-0.067	-0.024	25.518	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	54	PHE	0	-0.006	-0.012	27.061	0.002	0.002	0.000	0.000	0.000	0.000
23	A	55	GLN	0	-0.012	0.003	30.913	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	56	VAL	0	-0.012	-0.003	31.980	0.000	0.000	0.000	0.000	0.000	0.000
25	A	57	ASN	0	-0.010	0.005	34.330	0.000	0.000	0.000	0.000	0.000	0.000
26	A	58	VAL	0	0.024	0.009	34.555	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	59	ALA	0	-0.036	-0.013	37.103	0.001	0.001	0.000	0.000	0.000	0.000
28	A	60	ILE	0	0.022	0.000	37.777	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	61	ARG	1	0.940	0.972	40.042	0.019	0.019	0.000	0.000	0.000	0.000
30	A	62	THR	0	0.092	0.055	41.329	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	63	ALA	0	-0.001	0.013	43.111	0.002	0.002	0.000	0.000	0.000	0.000
32	A	64	ALA	0	0.036	0.018	44.131	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	65	PRO	0	-0.079	-0.055	46.163	0.001	0.001	0.000	0.000	0.000	0.000
34	A	66	ASP	-1	-0.907	-0.925	49.015	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	67	HIS	0	-0.086	-0.059	49.184	0.001	0.001	0.000	0.000	0.000	0.000
36	A	68	ALA	0	-0.002	0.005	48.055	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	69	GLU	-1	-0.900	-0.938	45.607	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	70	ASP	-1	-0.910	-0.948	47.962	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	71	LEU	0	-0.115	-0.069	43.152	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	72	TYR	0	0.037	0.018	42.829	0.001	0.001	0.000	0.000	0.000	0.000
41	A	73	ARG	1	0.824	0.914	41.617	0.009	0.009	0.000	0.000	0.000	0.000
42	A	74	TYR	0	0.066	0.032	38.694	0.001	0.001	0.000	0.000	0.000	0.000
43	A	75	GLN	0	-0.005	0.002	38.529	0.001	0.001	0.000	0.000	0.000	0.000
44	A	76	VAL	0	-0.008	-0.007	33.343	0.000	0.000	0.000	0.000	0.000	0.000
45	A	77	LEU	0	-0.053	-0.022	34.731	0.002	0.002	0.000	0.000	0.000	0.000
46	A	78	SER	0	0.041	0.006	28.941	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	79	LYS	1	0.910	0.956	29.434	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	80	GLY	0	0.091	0.041	26.158	0.001	0.001	0.000	0.000	0.000	0.000
49	A	81	ASN	0	0.014	-0.011	24.885	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	82	GLU	-1	-0.961	-0.969	27.718	0.027	0.027	0.000	0.000	0.000	0.000
51	A	83	ASN	0	-0.010	-0.012	29.742	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	84	SER	0	0.005	-0.003	32.006	0.001	0.001	0.000	0.000	0.000	0.000
53	A	85	ILE	0	-0.019	-0.012	34.317	0.000	0.000	0.000	0.000	0.000	0.000
54	A	86	VAL	0	0.012	0.021	36.178	0.000	0.000	0.000	0.000	0.000	0.000
55	A	87	MET	0	-0.019	-0.017	38.706	0.000	0.000	0.000	0.000	0.000	0.000
56	A	88	ILE	0	0.000	0.024	42.004	0.000	0.000	0.000	0.000	0.000	0.000
57	A	89	THR	0	0.018	-0.013	43.582	0.001	0.001	0.000	0.000	0.000	0.000
58	A	90	GLU	-1	-0.914	-0.941	45.606	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	91	PRO	0	0.156	0.073	45.877	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	92	ALA	0	-0.019	-0.027	49.473	0.001	0.001	0.000	0.000	0.000	0.000
61	A	93	SER	0	-0.018	-0.003	51.824	0.001	0.001	0.000	0.000	0.000	0.000
62	A	94	GLU	-1	-0.881	-0.946	47.852	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	95	ARG	1	0.853	0.911	48.258	0.005	0.005	0.000	0.000	0.000	0.000
64	A	96	GLY	0	0.034	0.025	47.737	0.000	0.000	0.000	0.000	0.000	0.000
65	A	97	GLN	0	-0.052	-0.015	46.160	0.001	0.001	0.000	0.000	0.000	0.000
66	A	98	ALA	0	0.006	-0.006	43.204	0.000	0.000	0.000	0.000	0.000	0.000
67	A	99	ILE	0	0.004	0.000	38.855	0.000	0.000	0.000	0.000	0.000	0.000
68	A	100	LEU	0	-0.039	0.001	38.401	0.001	0.001	0.000	0.000	0.000	0.000
69	A	101	MET	0	0.006	0.027	30.808	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	102	LYS	1	0.946	0.977	34.889	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	103	GLY	0	0.037	0.017	31.456	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	104	ARG	1	0.872	0.915	26.553	0.018	0.018	0.000	0.000	0.000	0.000
73	A	105	ASP	-1	-0.916	-0.924	33.206	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	106	LEU	0	0.013	0.006	35.800	0.002	0.002	0.000	0.000	0.000	0.000
75	A	107	TRP	0	-0.046	-0.043	38.981	0.000	0.000	0.000	0.000	0.000	0.000
76	A	108	VAL	0	0.040	0.013	42.286	0.001	0.001	0.000	0.000	0.000	0.000
77	A	109	PHE	0	-0.011	-0.019	43.315	0.001	0.001	0.000	0.000	0.000	0.000
78	A	110	MET	0	0.066	0.029	47.372	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	111	PRO	0	0.078	0.036	50.260	0.001	0.001	0.000	0.000	0.000	0.000
80	A	112	SER	0	-0.035	-0.005	53.799	0.000	0.000	0.000	0.000	0.000	0.000
81	A	113	VAL	0	-0.035	-0.018	51.212	0.000	0.000	0.000	0.000	0.000	0.000
82	A	114	SER	0	0.010	0.001	53.379	0.001	0.001	0.000	0.000	0.000	0.000
83	A	115	GLN	0	-0.069	-0.033	50.457	0.001	0.001	0.000	0.000	0.000	0.000
84	A	116	PRO	0	-0.005	0.016	45.818	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	117	ILE	0	0.010	0.002	45.790	0.000	0.000	0.000	0.000	0.000	0.000
86	A	118	ARG	1	0.834	0.897	39.230	0.008	0.008	0.000	0.000	0.000	0.000
87	A	119	LEU	0	0.039	0.038	41.799	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	120	SER	0	-0.009	-0.018	37.694	0.001	0.001	0.000	0.000	0.000	0.000
89	A	121	LEU	0	0.069	0.027	31.653	0.000	0.000	0.000	0.000	0.000	0.000
90	A	122	SER	0	0.008	0.012	35.081	0.000	0.000	0.000	0.000	0.000	0.000
91	A	123	GLN	0	-0.028	0.001	36.078	0.000	0.000	0.000	0.000	0.000	0.000
92	A	124	ARG	1	0.947	0.975	38.602	0.030	0.030	0.000	0.000	0.000	0.000
93	A	125	LEU	0	-0.020	0.011	37.859	0.002	0.002	0.000	0.000	0.000	0.000
94	A	126	THR	0	0.007	-0.006	40.371	0.001	0.001	0.000	0.000	0.000	0.000
95	A	127	GLY	0	0.041	0.041	40.431	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	128	GLN	0	-0.060	-0.053	37.458	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	129	VAL	0	-0.019	0.002	35.225	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	130	ALA	0	-0.014	-0.011	34.462	0.002	0.002	0.000	0.000	0.000	0.000
99	A	131	ASN	0	0.016	-0.015	35.561	0.001	0.001	0.000	0.000	0.000	0.000
100	A	132	GLY	0	-0.010	-0.024	32.584	0.002	0.002	0.000	0.000	0.000	0.000
101	A	133	ASP	-1	-0.776	-0.861	31.050	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	134	ILE	0	-0.045	-0.022	31.493	0.000	0.000	0.000	0.000	0.000	0.000
103	A	135	ALA	0	-0.022	-0.008	32.793	0.003	0.003	0.000	0.000	0.000	0.000
104	A	136	ARG	1	0.738	0.827	27.892	0.021	0.021	0.000	0.000	0.000	0.000
105	A	137	ALA	0	-0.004	0.013	25.914	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	138	ASN	0	0.018	0.007	21.884	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	139	PHE	0	0.001	-0.002	21.193	0.001	0.001	0.000	0.000	0.000	0.000
108	A	140	THR	0	0.003	-0.025	17.640	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	141	GLY	0	-0.035	-0.011	20.148	0.012	0.012	0.000	0.000	0.000	0.000
110	A	142	ASP	-1	-0.791	-0.864	22.056	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	143	TYR	0	-0.009	-0.008	22.057	0.000	0.000	0.000	0.000	0.000	0.000
112	A	144	HIS	0	-0.009	0.004	17.648	0.012	0.012	0.000	0.000	0.000	0.000
113	A	145	PRO	0	-0.018	0.000	15.743	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	146	GLN	0	-0.007	-0.011	16.457	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	147	LEU	0	-0.021	-0.003	14.361	0.012	0.012	0.000	0.000	0.000	0.000
116	A	148	LEU	0	-0.051	-0.012	17.107	0.005	0.005	0.000	0.000	0.000	0.000
117	A	149	ARG	1	0.815	0.867	19.913	0.153	0.153	0.000	0.000	0.000	0.000
118	A	150	ASN	0	0.061	0.026	15.421	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	151	GLU	-1	-0.792	-0.874	19.486	-0.123	-0.123	0.000	0.000	0.000	0.000
120	A	152	SER	0	0.041	0.029	21.746	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	153	ILE	0	-0.105	-0.051	23.701	0.013	0.013	0.000	0.000	0.000	0.000
122	A	154	ASP	-1	-0.936	-0.980	26.000	-0.089	-0.089	0.000	0.000	0.000	0.000
123	A	155	ASP	-1	-0.977	-0.978	24.787	-0.113	-0.113	0.000	0.000	0.000	0.000
124	A	156	GLU	-1	-0.879	-0.920	21.850	-0.144	-0.144	0.000	0.000	0.000	0.000
125	A	157	ASP	-1	-0.892	-0.944	18.174	-0.229	-0.229	0.000	0.000	0.000	0.000
126	A	158	TYR	0	-0.058	-0.037	18.816	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	159	TYR	0	0.050	0.016	11.304	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	160	VAL	0	-0.026	-0.006	17.447	0.030	0.030	0.000	0.000	0.000	0.000
129	A	161	LEU	0	-0.001	-0.010	15.521	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	162	GLU	-1	-0.914	-0.971	19.536	-0.105	-0.105	0.000	0.000	0.000	0.000
131	A	163	LEU	0	-0.035	-0.017	19.858	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	164	THR	0	-0.002	-0.007	22.541	0.011	0.011	0.000	0.000	0.000	0.000
133	A	165	GLY	0	-0.010	-0.007	24.232	0.002	0.002	0.000	0.000	0.000	0.000
134	A	166	ILE	0	-0.009	-0.006	22.553	0.000	0.000	0.000	0.000	0.000	0.000
135	A	167	ASP	-1	-0.823	-0.919	26.375	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	168	ARG	1	0.931	0.945	30.226	0.026	0.026	0.000	0.000	0.000	0.000
137	A	169	SER	0	-0.093	-0.032	32.334	0.002	0.002	0.000	0.000	0.000	0.000
138	A	170	VAL	0	0.002	0.029	27.761	0.003	0.003	0.000	0.000	0.000	0.000
139	A	171	THR	0	-0.018	-0.022	30.287	0.001	0.001	0.000	0.000	0.000	0.000
140	A	172	TYR	0	-0.011	-0.035	29.224	0.001	0.001	0.000	0.000	0.000	0.000
141	A	173	GLN	0	-0.053	-0.044	29.395	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	174	LYS	1	0.981	1.005	26.769	0.094	0.094	0.000	0.000	0.000	0.000
143	A	175	VAL	0	-0.011	0.007	25.237	0.007	0.007	0.000	0.000	0.000	0.000
144	A	176	LEU	0	-0.055	-0.003	24.040	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	177	LEU	0	0.026	0.008	19.850	0.013	0.013	0.000	0.000	0.000	0.000
146	A	178	TRP	0	-0.071	-0.038	20.896	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	179	VAL	0	-0.014	-0.012	16.140	0.019	0.019	0.000	0.000	0.000	0.000
148	A	180	ASN	0	0.004	0.013	17.879	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	181	GLN	0	0.005	-0.017	14.468	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	182	SER	0	-0.030	-0.007	13.906	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	183	ASN	0	0.003	-0.026	14.986	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	184	PHE	0	0.019	-0.001	9.881	0.013	0.013	0.000	0.000	0.000	0.000
153	A	185	ARG	1	0.970	1.002	15.840	0.083	0.083	0.000	0.000	0.000	0.000
154	A	186	PRO	0	-0.015	0.010	19.567	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	187	TYR	0	0.024	0.006	21.604	0.009	0.009	0.000	0.000	0.000	0.000
156	A	188	LYS	1	0.955	0.970	24.044	0.117	0.117	0.000	0.000	0.000	0.000
157	A	189	ALA	0	-0.040	-0.013	24.809	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	190	GLU	-1	-0.852	-0.904	26.911	-0.089	-0.089	0.000	0.000	0.000	0.000
159	A	191	PHE	0	-0.008	-0.003	28.423	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	192	TYR	0	-0.013	-0.036	28.993	0.005	0.005	0.000	0.000	0.000	0.000
161	A	193	SER	0	0.002	-0.005	32.347	0.002	0.002	0.000	0.000	0.000	0.000
162	A	194	VAL	0	0.018	-0.005	33.666	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	195	SER	0	-0.047	-0.020	34.925	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	196	GLY	0	0.028	0.008	32.910	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	197	ARG	1	0.876	0.946	33.902	0.048	0.048	0.000	0.000	0.000	0.000
166	A	198	LEU	0	0.054	0.030	32.214	0.001	0.001	0.000	0.000	0.000	0.000
167	A	199	LEU	0	-0.068	-0.044	34.486	0.004	0.004	0.000	0.000	0.000	0.000
168	A	200	LYS	1	0.885	0.949	33.214	0.046	0.046	0.000	0.000	0.000	0.000
169	A	201	THR	0	-0.002	0.011	31.545	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	202	SER	0	-0.006	-0.001	28.642	0.003	0.003	0.000	0.000	0.000	0.000
171	A	203	ARG	1	0.948	0.975	28.790	0.047	0.047	0.000	0.000	0.000	0.000
172	A	204	TYR	0	0.000	0.001	25.321	0.009	0.009	0.000	0.000	0.000	0.000
173	A	205	GLU	-1	-0.850	-0.944	27.853	-0.055	-0.055	0.000	0.000	0.000	0.000
174	A	206	ASN	0	-0.012	-0.016	29.752	0.001	0.001	0.000	0.000	0.000	0.000
175	A	207	PHE	0	-0.006	-0.009	23.203	0.003	0.003	0.000	0.000	0.000	0.000
176	A	208	ASP	-1	-0.882	-0.942	27.755	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	209	ASN	0	-0.015	-0.008	25.689	0.001	0.001	0.000	0.000	0.000	0.000
178	A	210	ILE	0	0.015	0.003	26.166	0.004	0.004	0.000	0.000	0.000	0.000
179	A	211	LEU	0	-0.048	-0.029	25.570	0.000	0.000	0.000	0.000	0.000	0.000
180	A	212	GLY	0	0.023	0.014	22.500	0.003	0.003	0.000	0.000	0.000	0.000
181	A	213	GLU	-1	-0.886	-0.919	18.419	0.012	0.012	0.000	0.000	0.000	0.000
182	A	214	MET	0	-0.071	-0.022	21.900	0.001	0.001	0.000	0.000	0.000	0.000
183	A	215	ARG	1	0.835	0.896	22.055	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	216	PRO	0	-0.058	-0.004	24.237	0.001	0.001	0.000	0.000	0.000	0.000
185	A	217	THR	0	-0.016	-0.019	27.312	0.004	0.004	0.000	0.000	0.000	0.000
186	A	218	ARG	1	0.863	0.913	30.730	0.032	0.032	0.000	0.000	0.000	0.000
187	A	219	ILE	0	-0.042	-0.015	28.375	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	220	ILE	0	-0.064	-0.017	31.773	0.004	0.004	0.000	0.000	0.000	0.000
189	A	221	MET	0	-0.018	-0.012	31.333	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	222	GLU	-1	-0.931	-0.958	34.859	-0.048	-0.048	0.000	0.000	0.000	0.000
191	A	223	ASP	-1	-0.748	-0.857	36.394	-0.042	-0.042	0.000	0.000	0.000	0.000
192	A	224	ALA	0	-0.026	-0.006	36.190	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	225	LEU	0	-0.101	-0.052	38.298	0.000	0.000	0.000	0.000	0.000	0.000
194	A	226	LYS	1	0.922	0.937	41.686	0.035	0.035	0.000	0.000	0.000	0.000
195	A	227	SER	0	-0.049	-0.036	43.125	0.002	0.002	0.000	0.000	0.000	0.000
196	A	228	GLY	0	0.036	0.020	43.913	0.001	0.001	0.000	0.000	0.000	0.000
197	A	229	GLU	-1	-0.904	-0.942	42.397	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	230	VAL	0	0.006	-0.002	38.115	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	231	SER	0	-0.030	-0.028	37.833	0.003	0.003	0.000	0.000	0.000	0.000
200	A	232	VAL	0	-0.026	-0.015	36.695	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	233	LEU	0	-0.030	-0.015	33.505	0.003	0.003	0.000	0.000	0.000	0.000
202	A	234	ASP	-1	-0.800	-0.884	34.400	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	235	TYR	0	0.003	0.002	31.858	0.003	0.003	0.000	0.000	0.000	0.000
204	A	236	SER	0	-0.011	-0.019	34.015	0.001	0.001	0.000	0.000	0.000	0.000
205	A	237	ASP	-1	-0.832	-0.930	35.539	0.007	0.007	0.000	0.000	0.000	0.000
206	A	238	MET	0	-0.013	0.014	28.071	0.002	0.002	0.000	0.000	0.000	0.000
207	A	239	LYS	1	0.840	0.927	31.870	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	240	LEU	0	0.052	0.023	26.887	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	241	ARG	1	0.872	0.926	30.949	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	242	ASP	-1	-0.864	-0.928	32.410	0.036	0.036	0.000	0.000	0.000	0.000
211	A	243	LEU	0	-0.033	-0.009	32.237	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	244	PRO	0	0.042	0.011	34.139	0.001	0.001	0.000	0.000	0.000	0.000
213	A	245	ASP	-1	-0.891	-0.962	34.957	0.020	0.020	0.000	0.000	0.000	0.000
214	A	246	LYS	1	0.945	0.959	36.319	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	247	ILE	0	0.004	0.016	37.184	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	248	PHE	0	0.002	0.016	34.511	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	249	THR	0	-0.043	-0.029	39.085	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	250	LYS	1	0.929	0.951	42.486	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	251	ASP	-1	-0.901	-0.940	45.489	0.007	0.007	0.000	0.000	0.000	0.000
220	A	252	TYR	0	-0.031	-0.007	41.633	0.000	0.000	0.000	0.000	0.000	0.000
221	A	253	LEU	0	0.002	-0.010	41.803	0.000	0.000	0.000	0.000	0.000	0.000
222	A	254	LYS	1	0.927	0.980	46.090	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	255	ARG	1	0.890	0.942	44.256	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	256	LEU	0	-0.027	-0.025	51.051	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	257	GLU	-2	-1.914	-1.927	49.897	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ACE)