FMO DATABASE

FMODB ID: P9YZ2

Calculation Name: 3CKF-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CKF

Chain ID: A

ChEMBL ID:

UniProt ID: Q45040

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

Apendix: None

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	224
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2234560.179333
FMO2-HF: Nuclear repulsion	2153546.74853
FMO2-HF: Total energy	-81013.430804
FMO2-MP2: Total energy	-81253.382174

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:27:ACE)

Summations of interaction energy for fragment #1(A:27: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.
-0.185	0.734	-0.012	-0.434	-0.474	0

Interaction energy analysis for fragmet #1(A:27:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.006

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].
3	A	29	SER	0	0.030	0.014	3.847	0.600	1.441	-0.011	-0.422	-0.409
4	A	30	VAL	0	-0.021	0.006	7.254	0.117	0.117	0.000	0.000	0.000
5	A	31	SER	0	-0.006	-0.001	10.010	-0.015	-0.015	0.000	0.000	0.000
6	A	32	VAL	0	-0.031	-0.013	13.473	0.043	0.043	0.000	0.000	0.000
7	A	33	ASP	-1	-0.905	-0.952	16.230	-0.130	-0.130	0.000	0.000	0.000
8	A	34	LEU	0	-0.033	-0.022	19.640	0.012	0.012	0.000	0.000	0.000
9	A	35	PRO	0	0.041	0.018	22.294	0.000	0.000	0.000	0.000	0.000
10	A	36	GLY	0	-0.004	-0.015	25.946	-0.006	-0.006	0.000	0.000	0.000
11	A	37	SER	0	-0.089	-0.035	24.867	-0.002	-0.002	0.000	0.000	0.000
12	A	38	MET	0	-0.008	0.014	22.724	-0.008	-0.008	0.000	0.000	0.000
13	A	39	LYS	1	0.950	0.966	17.544	0.182	0.182	0.000	0.000	0.000
14	A	40	VAL	0	-0.022	0.007	15.144	-0.004	-0.004	0.000	0.000	0.000
15	A	41	LEU	0	-0.018	-0.007	11.175	0.000	0.000	0.000	0.000	0.000
16	A	42	VAL	0	0.031	0.016	10.770	-0.006	-0.006	0.000	0.000	0.000
17	A	43	SER	0	0.027	0.019	6.307	-0.079	-0.079	0.000	0.000	0.000
18	A	44	LYS	1	0.931	0.952	4.315	-0.592	-0.514	-0.001	-0.012	-0.065
19	A	45	SER	0	-0.029	-0.019	5.085	0.450	0.450	0.000	0.000	0.000
20	A	46	SER	0	0.023	0.025	6.627	-0.214	-0.214	0.000	0.000	0.000
21	A	47	ASN	0	0.044	0.018	8.382	0.132	0.132	0.000	0.000	0.000
22	A	48	ALA	0	0.002	-0.015	10.123	0.047	0.047	0.000	0.000	0.000
23	A	49	ASP	-1	-0.943	-0.959	12.924	-0.003	-0.003	0.000	0.000	0.000
24	A	50	GLY	0	-0.042	-0.020	13.350	-0.004	-0.004	0.000	0.000	0.000
25	A	51	LYS	1	0.885	0.946	13.491	0.046	0.046	0.000	0.000	0.000
26	A	52	TYR	0	-0.011	-0.003	9.178	0.042	0.042	0.000	0.000	0.000
27	A	53	ASP	-1	-0.877	-0.935	9.571	-0.443	-0.443	0.000	0.000	0.000
28	A	54	LEU	0	-0.047	-0.040	11.222	-0.028	-0.028	0.000	0.000	0.000
29	A	55	ILE	0	0.031	0.009	12.790	0.013	0.013	0.000	0.000	0.000
30	A	56	ALA	0	0.028	0.008	14.994	0.001	0.001	0.000	0.000	0.000
31	A	57	THR	0	-0.007	0.016	17.985	0.004	0.004	0.000	0.000	0.000
32	A	58	VAL	0	-0.012	-0.012	20.804	0.011	0.011	0.000	0.000	0.000
33	A	59	ASP	-1	-0.954	-0.977	24.208	-0.097	-0.097	0.000	0.000	0.000
34	A	60	ALA	0	-0.057	-0.037	24.768	0.003	0.003	0.000	0.000	0.000
35	A	61	LEU	0	-0.024	0.001	24.107	-0.004	-0.004	0.000	0.000	0.000
36	A	62	GLU	-1	-0.947	-0.971	16.945	-0.355	-0.355	0.000	0.000	0.000
37	A	63	LEU	0	-0.057	-0.031	19.717	0.020	0.020	0.000	0.000	0.000
38	A	64	SER	0	0.042	0.004	16.007	-0.033	-0.033	0.000	0.000	0.000
39	A	65	GLY	0	0.026	0.012	15.973	0.038	0.038	0.000	0.000	0.000
40	A	66	THR	0	-0.039	-0.009	13.920	-0.025	-0.025	0.000	0.000	0.000
41	A	67	SER	0	-0.033	-0.020	14.784	0.027	0.027	0.000	0.000	0.000
42	A	68	ASP	-1	-0.915	-0.957	15.065	-0.017	-0.017	0.000	0.000	0.000
43	A	69	LYS	1	0.902	0.967	16.628	0.037	0.037	0.000	0.000	0.000
44	A	70	ASN	0	0.008	-0.006	12.162	-0.043	-0.043	0.000	0.000	0.000
45	A	71	ASN	0	-0.007	-0.007	13.270	-0.019	-0.019	0.000	0.000	0.000
46	A	72	GLY	0	0.050	0.025	15.366	-0.011	-0.011	0.000	0.000	0.000
47	A	73	SER	0	-0.023	-0.012	16.241	-0.009	-0.009	0.000	0.000	0.000
48	A	74	GLY	0	0.038	0.024	17.903	-0.005	-0.005	0.000	0.000	0.000
49	A	75	VAL	0	-0.020	-0.014	19.953	0.001	0.001	0.000	0.000	0.000
50	A	76	LEU	0	-0.027	-0.003	17.071	-0.012	-0.012	0.000	0.000	0.000
51	A	77	GLU	-1	-0.945	-0.987	20.425	-0.088	-0.088	0.000	0.000	0.000
52	A	78	GLY	0	0.069	0.027	21.492	-0.023	-0.023	0.000	0.000	0.000
53	A	79	VAL	0	-0.057	-0.023	23.907	0.015	0.015	0.000	0.000	0.000
54	A	80	LYS	1	0.970	0.993	26.991	0.082	0.082	0.000	0.000	0.000
55	A	81	ALA	0	0.044	0.012	29.313	0.002	0.002	0.000	0.000	0.000
56	A	82	ASP	-1	-0.892	-0.928	31.214	-0.078	-0.078	0.000	0.000	0.000
57	A	83	ALA	0	-0.002	-0.012	31.699	0.006	0.006	0.000	0.000	0.000
58	A	84	SER	0	-0.070	-0.040	32.167	0.003	0.003	0.000	0.000	0.000
59	A	85	LYS	1	0.935	0.977	28.963	0.072	0.072	0.000	0.000	0.000
60	A	86	VAL	0	-0.003	-0.008	25.876	0.008	0.008	0.000	0.000	0.000
61	A	87	LYS	1	0.978	1.000	24.854	0.073	0.073	0.000	0.000	0.000
62	A	88	LEU	0	-0.002	0.004	20.960	0.009	0.009	0.000	0.000	0.000
63	A	89	THR	0	-0.008	-0.007	22.949	-0.005	-0.005	0.000	0.000	0.000
64	A	90	ILE	0	-0.028	-0.003	19.472	0.006	0.006	0.000	0.000	0.000
65	A	91	SER	0	0.036	0.008	22.613	0.001	0.001	0.000	0.000	0.000
66	A	92	ASP	-1	-0.836	-0.941	22.275	-0.030	-0.030	0.000	0.000	0.000
67	A	93	ASP	-1	-0.883	-0.944	22.031	-0.024	-0.024	0.000	0.000	0.000
68	A	94	LEU	0	-0.062	-0.034	19.128	-0.001	-0.001	0.000	0.000	0.000
69	A	95	GLY	0	-0.007	0.015	23.289	-0.004	-0.004	0.000	0.000	0.000
70	A	96	GLN	0	-0.042	-0.046	26.300	-0.001	-0.001	0.000	0.000	0.000
71	A	97	THR	0	-0.004	0.008	23.872	-0.004	-0.004	0.000	0.000	0.000
72	A	98	THR	0	-0.010	-0.007	26.483	0.008	0.008	0.000	0.000	0.000
73	A	99	LEU	0	0.008	0.015	25.792	-0.007	-0.007	0.000	0.000	0.000
74	A	100	GLU	-1	-0.913	-0.967	28.323	-0.056	-0.056	0.000	0.000	0.000
75	A	101	VAL	0	-0.002	0.006	29.433	-0.007	-0.007	0.000	0.000	0.000
76	A	102	PHE	0	0.012	0.000	30.014	0.007	0.007	0.000	0.000	0.000
77	A	103	LYS	1	0.986	0.975	33.609	0.044	0.044	0.000	0.000	0.000
78	A	104	SER	0	0.044	0.023	33.536	0.000	0.000	0.000	0.000	0.000
79	A	105	ASP	-1	-0.848	-0.914	33.420	-0.055	-0.055	0.000	0.000	0.000
80	A	106	GLY	0	-0.089	-0.046	32.517	0.000	0.000	0.000	0.000	0.000
81	A	107	SER	0	-0.029	-0.009	33.278	0.002	0.002	0.000	0.000	0.000
82	A	108	THR	0	-0.030	-0.016	36.407	0.004	0.004	0.000	0.000	0.000
83	A	109	LEU	0	-0.011	0.003	33.510	-0.003	-0.003	0.000	0.000	0.000
84	A	110	VAL	0	-0.038	-0.023	35.584	0.004	0.004	0.000	0.000	0.000
85	A	111	SER	0	-0.066	-0.054	34.160	0.001	0.001	0.000	0.000	0.000
86	A	112	LYS	1	0.977	0.990	32.359	0.045	0.045	0.000	0.000	0.000
87	A	113	LYS	1	0.959	0.991	29.405	0.090	0.090	0.000	0.000	0.000
88	A	114	VAL	0	0.018	0.007	30.567	-0.004	-0.004	0.000	0.000	0.000
89	A	115	THR	0	-0.042	-0.022	28.273	0.003	0.003	0.000	0.000	0.000
90	A	116	ARG	1	0.838	0.882	29.312	0.040	0.040	0.000	0.000	0.000
91	A	117	ALA	0	0.105	0.054	28.511	-0.004	-0.004	0.000	0.000	0.000
92	A	118	ASP	-1	-0.769	-0.830	29.333	-0.040	-0.040	0.000	0.000	0.000
93	A	119	GLY	0	-0.054	-0.034	29.842	-0.002	-0.002	0.000	0.000	0.000
94	A	120	THR	0	-0.117	-0.060	30.787	-0.003	-0.003	0.000	0.000	0.000
95	A	121	ARG	1	0.848	0.903	31.987	0.062	0.062	0.000	0.000	0.000
96	A	122	LEU	0	0.002	0.015	34.111	0.003	0.003	0.000	0.000	0.000
97	A	123	GLU	-1	-0.861	-0.921	34.767	-0.065	-0.065	0.000	0.000	0.000
98	A	124	TYR	0	0.000	-0.022	36.105	0.003	0.003	0.000	0.000	0.000
99	A	125	THR	0	0.018	-0.008	37.248	-0.003	-0.003	0.000	0.000	0.000
100	A	126	GLY	0	-0.011	-0.009	39.635	0.003	0.003	0.000	0.000	0.000
101	A	127	ILE	0	-0.018	-0.001	37.362	0.003	0.003	0.000	0.000	0.000
102	A	128	LYS	1	0.895	0.954	41.455	0.037	0.037	0.000	0.000	0.000
103	A	129	SER	0	0.033	0.007	43.127	0.000	0.000	0.000	0.000	0.000
104	A	130	ASP	-1	-0.848	-0.892	44.476	-0.028	-0.028	0.000	0.000	0.000
105	A	131	GLY	0	-0.014	-0.007	41.975	0.001	0.001	0.000	0.000	0.000
106	A	132	SER	0	-0.056	-0.045	42.857	-0.001	-0.001	0.000	0.000	0.000
107	A	133	GLY	0	0.029	-0.003	42.820	-0.002	-0.002	0.000	0.000	0.000
108	A	134	LYS	1	0.879	0.948	43.008	0.037	0.037	0.000	0.000	0.000
109	A	135	ALA	0	0.030	0.014	41.023	-0.002	-0.002	0.000	0.000	0.000
110	A	136	LYS	1	0.934	0.981	39.835	0.045	0.045	0.000	0.000	0.000
111	A	137	GLU	-1	-0.738	-0.830	38.546	-0.036	-0.036	0.000	0.000	0.000
112	A	138	VAL	0	-0.038	-0.027	36.128	0.001	0.001	0.000	0.000	0.000
113	A	139	LEU	0	0.013	0.004	36.703	-0.002	-0.002	0.000	0.000	0.000
114	A	140	LYS	1	0.956	0.963	32.174	0.048	0.048	0.000	0.000	0.000
115	A	141	GLY	0	0.060	0.040	38.311	0.002	0.002	0.000	0.000	0.000
116	A	142	TYR	0	-0.056	-0.028	41.140	0.001	0.001	0.000	0.000	0.000
117	A	143	VAL	0	-0.005	-0.002	40.373	-0.002	-0.002	0.000	0.000	0.000
118	A	144	LEU	0	-0.037	-0.004	42.452	0.002	0.002	0.000	0.000	0.000
119	A	145	GLU	-1	-0.829	-0.925	43.223	-0.041	-0.041	0.000	0.000	0.000
120	A	146	GLY	0	0.007	-0.009	45.131	0.002	0.002	0.000	0.000	0.000
121	A	147	THR	0	-0.076	-0.026	45.652	-0.001	-0.001	0.000	0.000	0.000
122	A	148	LEU	0	0.012	0.020	40.307	0.000	0.000	0.000	0.000	0.000
123	A	149	THR	0	-0.016	-0.013	44.111	0.001	0.001	0.000	0.000	0.000
124	A	150	ALA	0	0.031	0.005	43.344	-0.001	-0.001	0.000	0.000	0.000
125	A	151	GLU	-1	-0.985	-0.971	43.379	-0.019	-0.019	0.000	0.000	0.000
126	A	152	LYS	1	0.942	0.971	43.626	0.020	0.020	0.000	0.000	0.000
127	A	153	THR	0	-0.009	0.020	41.427	-0.002	-0.002	0.000	0.000	0.000
128	A	154	THR	0	0.009	0.001	43.777	0.001	0.001	0.000	0.000	0.000
129	A	155	LEU	0	-0.054	-0.017	41.898	-0.001	-0.001	0.000	0.000	0.000
130	A	156	VAL	0	0.007	-0.005	46.373	0.002	0.002	0.000	0.000	0.000
131	A	157	VAL	0	-0.006	0.006	48.884	-0.001	-0.001	0.000	0.000	0.000
132	A	158	LYS	1	0.875	0.920	51.383	0.021	0.021	0.000	0.000	0.000
133	A	159	GLU	-1	-0.896	-0.962	55.083	-0.020	-0.020	0.000	0.000	0.000
134	A	160	GLY	0	0.050	0.040	57.550	0.001	0.001	0.000	0.000	0.000
135	A	161	THR	0	-0.073	-0.063	60.744	0.000	0.000	0.000	0.000	0.000
136	A	162	VAL	0	0.030	0.035	56.621	0.000	0.000	0.000	0.000	0.000
137	A	163	THR	0	-0.061	-0.027	54.224	-0.001	-0.001	0.000	0.000	0.000
138	A	164	LEU	0	0.020	0.019	49.894	0.001	0.001	0.000	0.000	0.000
139	A	165	SER	0	-0.007	-0.017	50.114	-0.002	-0.002	0.000	0.000	0.000
140	A	166	LYS	1	0.871	0.925	40.846	0.030	0.030	0.000	0.000	0.000
141	A	167	ASN	0	-0.031	-0.020	45.970	-0.003	-0.003	0.000	0.000	0.000
142	A	168	ILE	0	0.006	0.000	39.356	0.000	0.000	0.000	0.000	0.000
143	A	169	SER	0	0.064	0.037	41.032	-0.002	-0.002	0.000	0.000	0.000
144	A	170	LYS	1	1.016	0.993	37.140	0.026	0.026	0.000	0.000	0.000
145	A	171	SER	0	-0.049	-0.029	36.453	-0.003	-0.003	0.000	0.000	0.000
146	A	172	GLY	0	0.006	0.002	36.423	0.000	0.000	0.000	0.000	0.000
147	A	173	GLU	-1	-0.973	-0.976	37.830	-0.015	-0.015	0.000	0.000	0.000
148	A	174	VAL	0	0.008	0.002	40.578	-0.001	-0.001	0.000	0.000	0.000
149	A	175	SER	0	-0.013	-0.003	43.090	0.002	0.002	0.000	0.000	0.000
150	A	176	VAL	0	-0.011	-0.010	46.841	-0.001	-0.001	0.000	0.000	0.000
151	A	177	GLU	-1	-0.857	-0.923	49.345	-0.015	-0.015	0.000	0.000	0.000
152	A	178	LEU	0	-0.010	-0.014	52.911	-0.001	-0.001	0.000	0.000	0.000
153	A	179	ASN	0	-0.046	-0.015	55.642	0.002	0.002	0.000	0.000	0.000
154	A	180	ASP	-1	-0.646	-0.807	58.735	-0.014	-0.014	0.000	0.000	0.000
155	A	181	THR	0	-0.032	-0.028	61.579	0.000	0.000	0.000	0.000	0.000
156	A	182	ASP	-1	-0.870	-0.898	64.431	-0.012	-0.012	0.000	0.000	0.000
157	A	183	SER	0	-0.051	-0.038	66.617	0.000	0.000	0.000	0.000	0.000
158	A	184	SER	0	0.038	0.025	69.251	0.001	0.001	0.000	0.000	0.000
159	A	185	ALA	0	0.018	0.010	69.149	0.000	0.000	0.000	0.000	0.000
160	A	186	ALA	0	-0.038	-0.017	69.279	0.000	0.000	0.000	0.000	0.000
161	A	187	THR	0	-0.051	-0.080	66.869	0.000	0.000	0.000	0.000	0.000
162	A	188	LYS	1	0.879	0.964	64.056	0.011	0.011	0.000	0.000	0.000
163	A	189	LYS	1	0.816	0.908	59.963	0.014	0.014	0.000	0.000	0.000
164	A	190	THR	0	-0.058	-0.029	60.585	0.000	0.000	0.000	0.000	0.000
165	A	191	ALA	0	0.024	-0.007	55.859	0.000	0.000	0.000	0.000	0.000
166	A	192	ALA	0	-0.018	0.009	56.259	0.000	0.000	0.000	0.000	0.000
167	A	193	TRP	0	0.037	0.025	46.139	0.000	0.000	0.000	0.000	0.000
168	A	194	ASN	0	-0.005	0.008	50.555	0.001	0.001	0.000	0.000	0.000
169	A	195	SER	0	0.038	-0.001	47.147	0.000	0.000	0.000	0.000	0.000
170	A	196	GLY	0	0.021	0.019	46.302	0.000	0.000	0.000	0.000	0.000
171	A	197	THR	0	-0.009	-0.019	46.302	0.000	0.000	0.000	0.000	0.000
172	A	198	SER	0	0.002	0.018	44.123	-0.001	-0.001	0.000	0.000	0.000
173	A	199	THR	0	-0.047	-0.025	46.417	-0.001	-0.001	0.000	0.000	0.000
174	A	200	LEU	0	-0.027	-0.010	49.558	0.000	0.000	0.000	0.000	0.000
175	A	201	THR	0	-0.015	-0.021	52.131	0.000	0.000	0.000	0.000	0.000
176	A	202	ILE	0	-0.008	-0.007	54.991	0.000	0.000	0.000	0.000	0.000
177	A	203	THR	0	-0.033	-0.019	57.927	0.001	0.001	0.000	0.000	0.000
178	A	204	VAL	0	0.024	0.007	61.654	-0.001	-0.001	0.000	0.000	0.000
179	A	205	ASN	0	-0.003	0.005	64.596	0.001	0.001	0.000	0.000	0.000
180	A	206	SER	0	-0.041	-0.021	66.829	0.000	0.000	0.000	0.000	0.000
181	A	207	LYS	1	0.894	0.952	65.265	0.008	0.008	0.000	0.000	0.000
182	A	208	LYS	1	0.960	0.996	58.577	0.006	0.006	0.000	0.000	0.000
183	A	209	THR	0	0.001	-0.012	60.079	0.000	0.000	0.000	0.000	0.000
184	A	210	LYS	1	0.894	0.940	55.278	0.014	0.014	0.000	0.000	0.000
185	A	211	ASP	-1	-0.778	-0.845	52.044	-0.010	-0.010	0.000	0.000	0.000
186	A	212	LEU	0	-0.039	-0.029	49.939	-0.001	-0.001	0.000	0.000	0.000
187	A	213	VAL	0	0.019	0.012	45.220	0.000	0.000	0.000	0.000	0.000
188	A	214	PHE	0	-0.030	-0.023	44.002	-0.002	-0.002	0.000	0.000	0.000
189	A	215	THR	0	0.045	-0.005	40.617	0.000	0.000	0.000	0.000	0.000
190	A	216	SER	0	0.028	0.007	37.307	-0.002	-0.002	0.000	0.000	0.000
191	A	217	SER	0	-0.023	-0.008	35.961	-0.001	-0.001	0.000	0.000	0.000
192	A	218	ASN	0	-0.091	-0.062	35.831	-0.001	-0.001	0.000	0.000	0.000
193	A	219	THR	0	0.012	0.035	38.909	-0.001	-0.001	0.000	0.000	0.000
194	A	220	ILE	0	0.005	-0.001	41.277	0.001	0.001	0.000	0.000	0.000
195	A	221	THR	0	0.015	0.017	44.733	0.000	0.000	0.000	0.000	0.000
196	A	222	VAL	0	0.006	-0.003	47.158	0.000	0.000	0.000	0.000	0.000
197	A	223	GLN	0	-0.009	-0.003	50.927	0.000	0.000	0.000	0.000	0.000
198	A	224	GLN	0	0.017	0.010	53.328	0.000	0.000	0.000	0.000	0.000
199	A	225	TYR	0	-0.066	-0.053	56.025	0.001	0.001	0.000	0.000	0.000
200	A	226	ASP	-1	-0.715	-0.866	59.686	-0.006	-0.006	0.000	0.000	0.000
201	A	227	SER	0	0.020	-0.003	62.827	0.000	0.000	0.000	0.000	0.000
202	A	228	ASN	0	-0.109	-0.053	65.769	0.000	0.000	0.000	0.000	0.000
203	A	229	GLY	0	0.015	0.026	62.816	0.000	0.000	0.000	0.000	0.000
204	A	230	THR	0	-0.075	-0.047	62.756	0.000	0.000	0.000	0.000	0.000
205	A	231	SER	0	-0.060	-0.025	60.151	0.001	0.001	0.000	0.000	0.000
206	A	232	LEU	0	-0.016	0.015	53.719	0.000	0.000	0.000	0.000	0.000
207	A	233	GLU	-1	-0.900	-0.958	57.520	-0.008	-0.008	0.000	0.000	0.000
208	A	234	GLY	0	-0.016	-0.007	55.917	-0.001	-0.001	0.000	0.000	0.000
209	A	235	SER	0	-0.037	-0.031	50.390	0.000	0.000	0.000	0.000	0.000
210	A	236	ALA	0	-0.006	-0.001	48.252	-0.001	-0.001	0.000	0.000	0.000
211	A	237	VAL	0	0.006	0.009	48.319	0.000	0.000	0.000	0.000	0.000
212	A	238	GLU	-1	-0.962	-0.985	41.398	-0.025	-0.025	0.000	0.000	0.000
213	A	239	ILE	0	-0.047	-0.021	45.746	0.000	0.000	0.000	0.000	0.000
214	A	240	THR	0	-0.006	-0.009	43.727	-0.002	-0.002	0.000	0.000	0.000
215	A	241	LYS	1	0.839	0.912	44.231	0.021	0.021	0.000	0.000	0.000
216	A	242	LEU	0	0.044	0.012	46.507	0.001	0.001	0.000	0.000	0.000
217	A	243	ASP	-1	-0.812	-0.920	48.444	-0.022	-0.022	0.000	0.000	0.000
218	A	244	GLU	-1	-0.819	-0.910	48.328	-0.021	-0.021	0.000	0.000	0.000
219	A	245	ILE	0	0.006	0.013	46.550	0.001	0.001	0.000	0.000	0.000
220	A	246	LYS	1	0.890	0.942	50.975	0.024	0.024	0.000	0.000	0.000
221	A	247	ASN	0	0.039	0.005	54.096	0.001	0.001	0.000	0.000	0.000
222	A	248	ALA	0	-0.047	-0.014	53.312	0.001	0.001	0.000	0.000	0.000
223	A	249	LEU	0	-0.041	-0.021	53.136	0.001	0.001	0.000	0.000	0.000
224	A	250	LYS	0	0.048	0.060	56.808	0.004	0.004	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ACE)