FMO DATABASE

FMODB ID: 3QNZL

Calculation Name: 4PKX-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PKX

Chain ID: A

ChEMBL ID:

UniProt ID: O01260

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	255
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3285880.283333
FMO2-HF: Nuclear repulsion	3186418.954191
FMO2-HF: Total energy	-99461.329142
FMO2-MP2: Total energy	-99754.730559

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:13:ACE )

Summations of interaction energy for fragment #1(A:13: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.
5.185	0.708	6.992	-0.519	-1.996	0.005

Interaction energy analysis for fragmet #1(A:13:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.032

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	15	LYS	1	0.902	0.956	3.832	0.050	0.386	-0.001	-0.179	-0.156	0.001
4	A	16	VAL	0	0.084	0.052	6.222	0.284	0.284	0.000	0.000	0.000	0.000
5	A	17	THR	0	-0.076	-0.039	9.950	0.045	0.045	0.000	0.000	0.000	0.000
6	A	18	LEU	0	0.008	0.024	12.721	0.032	0.032	0.000	0.000	0.000	0.000
7	A	19	ARG	1	0.822	0.901	14.563	0.107	0.107	0.000	0.000	0.000	0.000
8	A	20	ILE	0	0.044	0.037	19.208	0.003	0.003	0.000	0.000	0.000	0.000
9	A	21	SER	0	0.001	-0.011	22.819	0.005	0.005	0.000	0.000	0.000	0.000
10	A	22	ILE	0	0.015	0.020	25.611	0.000	0.000	0.000	0.000	0.000	0.000
11	A	23	GLU	-1	-0.911	-0.989	27.711	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	24	GLY	0	-0.056	-0.022	27.440	0.004	0.004	0.000	0.000	0.000	0.000
13	A	25	TYR	0	-0.065	-0.040	27.996	0.007	0.007	0.000	0.000	0.000	0.000
14	A	26	PRO	0	-0.003	0.000	24.226	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	27	PRO	0	-0.011	-0.005	20.244	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	28	LEU	0	-0.058	-0.017	23.221	0.005	0.005	0.000	0.000	0.000	0.000
17	A	29	TYR	0	-0.046	-0.055	18.102	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	30	GLU	-1	-0.814	-0.909	16.360	-0.069	-0.069	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.898	0.958	14.001	0.213	0.213	0.000	0.000	0.000	0.000
20	A	32	GLU	-1	-0.920	-0.965	8.072	-0.341	-0.341	0.000	0.000	0.000	0.000
21	A	33	ALA	0	-0.017	-0.006	9.891	0.038	0.038	0.000	0.000	0.000	0.000
22	A	34	GLN	0	-0.025	-0.007	4.153	-0.060	0.145	0.000	-0.020	-0.185	0.000
23	A	35	GLY	0	-0.019	-0.012	6.259	-0.389	-0.389	0.000	0.000	0.000	0.000
24	A	36	SER	0	-0.004	-0.025	5.052	-0.256	-0.256	0.000	0.000	0.000	0.000
25	A	37	ASN	0	-0.017	-0.013	5.981	0.458	0.458	0.000	0.000	0.000	0.000
26	A	38	HIS	0	0.021	0.042	8.055	-0.087	-0.087	0.000	0.000	0.000	0.000
27	A	39	ASP	-1	-0.792	-0.907	7.003	-1.221	-1.221	0.000	0.000	0.000	0.000
28	A	40	ASN	0	-0.137	-0.078	9.793	0.214	0.214	0.000	0.000	0.000	0.000
29	A	41	ALA	0	-0.026	-0.021	11.610	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	42	GLU	-1	-0.871	-0.952	10.339	-0.517	-0.517	0.000	0.000	0.000	0.000
31	A	43	LEU	0	0.025	0.024	6.657	0.067	0.067	0.000	0.000	0.000	0.000
32	A	44	GLY	0	0.033	0.038	10.129	-0.045	-0.045	0.000	0.000	0.000	0.000
33	A	45	MET	0	0.018	0.027	12.048	0.037	0.037	0.000	0.000	0.000	0.000
34	A	46	ILE	0	-0.032	0.014	13.979	0.038	0.038	0.000	0.000	0.000	0.000
35	A	47	LYS	1	0.960	0.967	17.667	0.229	0.229	0.000	0.000	0.000	0.000
36	A	48	PRO	0	0.092	0.029	20.015	0.009	0.009	0.000	0.000	0.000	0.000
37	A	49	ASP	-1	-0.861	-0.931	22.915	-0.127	-0.127	0.000	0.000	0.000	0.000
38	A	50	GLN	0	-0.063	-0.031	19.855	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	51	LEU	0	0.056	0.028	21.577	0.007	0.007	0.000	0.000	0.000	0.000
40	A	52	ALA	0	0.038	0.018	23.702	0.012	0.012	0.000	0.000	0.000	0.000
41	A	53	SER	0	-0.038	-0.037	26.971	0.015	0.015	0.000	0.000	0.000	0.000
42	A	54	LEU	0	0.039	0.037	23.343	0.009	0.009	0.000	0.000	0.000	0.000
43	A	55	ASN	0	0.070	0.023	27.006	0.008	0.008	0.000	0.000	0.000	0.000
44	A	56	GLN	0	-0.043	-0.025	28.983	0.006	0.006	0.000	0.000	0.000	0.000
45	A	57	ALA	0	-0.029	0.002	30.023	0.006	0.006	0.000	0.000	0.000	0.000
46	A	58	LEU	0	0.020	0.012	27.370	0.006	0.006	0.000	0.000	0.000	0.000
47	A	59	THR	0	-0.032	-0.015	31.841	0.008	0.008	0.000	0.000	0.000	0.000
48	A	60	ASP	-1	-0.935	-0.980	34.475	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	61	SER	0	-0.071	-0.039	34.533	0.003	0.003	0.000	0.000	0.000	0.000
50	A	62	TYR	0	-0.037	-0.001	36.644	0.004	0.004	0.000	0.000	0.000	0.000
51	A	63	THR	0	0.049	0.013	39.687	0.001	0.001	0.000	0.000	0.000	0.000
52	A	64	THR	0	0.019	-0.015	43.258	0.001	0.001	0.000	0.000	0.000	0.000
53	A	65	ARG	1	0.932	0.969	45.886	0.038	0.038	0.000	0.000	0.000	0.000
54	A	66	ASP	-1	-0.853	-0.923	43.779	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	67	THR	0	0.061	0.020	43.675	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	68	ASN	0	0.016	0.003	41.562	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	69	SER	0	0.014	0.009	39.308	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	70	ILE	0	-0.006	0.002	38.435	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	71	LEU	0	-0.029	-0.017	38.294	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	72	ARG	1	0.805	0.901	35.552	0.057	0.057	0.000	0.000	0.000	0.000
61	A	73	SER	0	0.053	0.031	34.012	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	74	ARG	1	0.881	0.948	33.566	0.060	0.060	0.000	0.000	0.000	0.000
63	A	75	MET	0	-0.004	-0.002	32.596	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	76	SER	0	0.020	0.026	29.709	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	77	VAL	0	-0.019	-0.002	28.772	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	78	SER	0	-0.083	-0.051	29.090	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	79	TYR	0	-0.004	0.004	22.579	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	80	LEU	0	0.014	0.002	23.309	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	81	LYS	1	0.911	0.954	24.168	0.068	0.068	0.000	0.000	0.000	0.000
70	A	82	GLY	0	-0.033	-0.005	24.646	0.005	0.005	0.000	0.000	0.000	0.000
71	A	83	TYR	0	-0.060	-0.030	18.683	0.001	0.001	0.000	0.000	0.000	0.000
72	A	84	THR	0	-0.004	0.003	18.469	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	85	TYR	0	-0.018	-0.032	17.324	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.924	-0.970	14.119	-0.241	-0.241	0.000	0.000	0.000	0.000
75	A	87	ASP	-1	-0.822	-0.861	13.656	-0.277	-0.277	0.000	0.000	0.000	0.000
76	A	88	ILE	0	-0.045	-0.027	15.462	0.016	0.016	0.000	0.000	0.000	0.000
77	A	89	LEU	0	0.014	0.015	9.819	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	90	ILE	0	-0.048	-0.038	13.647	0.077	0.077	0.000	0.000	0.000	0.000
79	A	91	VAL	0	0.046	0.024	11.676	-0.077	-0.077	0.000	0.000	0.000	0.000
80	A	92	ARG	1	0.827	0.892	13.261	0.429	0.429	0.000	0.000	0.000	0.000
81	A	93	PHE	0	0.022	0.007	12.727	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	94	ARG	1	0.884	0.945	13.143	0.311	0.311	0.000	0.000	0.000	0.000
83	A	95	PRO	0	0.055	0.047	17.242	0.008	0.008	0.000	0.000	0.000	0.000
84	A	96	GLU	-1	-0.735	-0.842	20.339	-0.138	-0.138	0.000	0.000	0.000	0.000
85	A	97	SER	0	0.027	0.028	19.026	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	98	GLU	-1	-0.966	-0.990	14.158	-0.151	-0.151	0.000	0.000	0.000	0.000
87	A	99	ILE	0	0.015	0.011	17.910	0.017	0.017	0.000	0.000	0.000	0.000
88	A	100	TYR	0	-0.075	-0.047	20.749	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	101	TRP	0	0.019	0.027	24.547	0.003	0.003	0.000	0.000	0.000	0.000
90	A	102	PRO	0	-0.089	-0.051	27.059	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	103	ILE	0	0.054	0.002	24.130	0.004	0.004	0.000	0.000	0.000	0.000
92	A	104	SER	0	-0.055	-0.066	28.301	0.000	0.000	0.000	0.000	0.000	0.000
93	A	105	GLN	0	-0.023	-0.001	27.660	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	106	ASP	-1	-0.733	-0.846	26.052	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	107	SER	0	-0.019	-0.033	28.524	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.963	0.990	31.953	0.026	0.026	0.000	0.000	0.000	0.000
97	A	109	ASN	0	0.008	-0.010	33.350	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	110	ALA	0	0.038	0.027	34.272	0.000	0.000	0.000	0.000	0.000	0.000
99	A	111	MET	0	0.007	0.014	29.900	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	112	ILE	0	-0.020	-0.012	34.668	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	113	ASP	-1	-0.798	-0.873	37.544	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	114	LYS	1	0.951	1.018	34.422	0.025	0.025	0.000	0.000	0.000	0.000
103	A	115	LEU	0	-0.019	-0.005	35.074	0.000	0.000	0.000	0.000	0.000	0.000
104	A	116	SER	0	0.007	0.005	38.973	0.000	0.000	0.000	0.000	0.000	0.000
105	A	117	ARG	1	0.877	0.937	41.635	0.018	0.018	0.000	0.000	0.000	0.000
106	A	118	ASN	0	-0.081	-0.087	39.702	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	119	THR	0	0.037	0.018	36.459	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	120	SER	0	-0.037	-0.027	34.917	0.002	0.002	0.000	0.000	0.000	0.000
109	A	121	VAL	0	0.027	0.032	29.964	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	122	ASN	0	0.021	0.013	29.051	0.001	0.001	0.000	0.000	0.000	0.000
111	A	123	PHE	0	0.016	0.012	23.205	0.001	0.001	0.000	0.000	0.000	0.000
112	A	124	GLU	-1	-0.770	-0.889	21.773	-0.105	-0.105	0.000	0.000	0.000	0.000
113	A	125	VAL	0	-0.039	-0.017	17.335	0.005	0.005	0.000	0.000	0.000	0.000
114	A	126	SER	0	0.068	0.024	16.427	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	127	LEU	0	-0.104	-0.054	12.004	0.050	0.050	0.000	0.000	0.000	0.000
116	A	128	GLU	-1	-0.849	-0.926	10.822	-0.548	-0.548	0.000	0.000	0.000	0.000
117	A	129	PHE	0	-0.060	-0.050	6.776	0.198	0.198	0.000	0.000	0.000	0.000
118	A	130	THR	0	0.073	0.032	6.512	-0.302	-0.302	0.000	0.000	0.000	0.000
119	A	131	ARG	1	0.821	0.912	2.243	6.730	1.712	6.993	-0.320	-1.655	0.004
120	A	132	PRO	0	-0.031	-0.003	4.832	-0.154	-0.154	0.000	0.000	0.000	0.000
121	A	133	TYR	0	0.010	0.005	7.489	0.070	0.070	0.000	0.000	0.000	0.000
122	A	134	ASP	-1	-0.860	-0.932	9.570	0.140	0.140	0.000	0.000	0.000	0.000
123	A	135	PRO	0	0.004	0.001	12.728	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	136	ASN	0	-0.087	-0.041	14.831	0.015	0.015	0.000	0.000	0.000	0.000
125	A	137	GLU	-1	-0.934	-0.973	16.184	0.040	0.040	0.000	0.000	0.000	0.000
126	A	138	ASN	0	-0.044	-0.009	10.465	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	139	ALA	0	0.027	0.019	13.880	0.012	0.012	0.000	0.000	0.000	0.000
128	A	140	ALA	0	-0.011	-0.010	13.271	0.038	0.038	0.000	0.000	0.000	0.000
129	A	141	LEU	0	0.051	0.018	9.552	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	142	LYS	1	0.897	0.960	10.188	-0.088	-0.088	0.000	0.000	0.000	0.000
131	A	143	HIS	1	0.865	0.937	12.507	0.114	0.114	0.000	0.000	0.000	0.000
132	A	144	SER	0	0.004	-0.016	14.603	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	145	LYS	1	0.945	0.991	17.138	0.098	0.098	0.000	0.000	0.000	0.000
134	A	146	SER	0	0.000	0.009	20.338	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	147	TRP	0	-0.025	-0.015	20.116	0.005	0.005	0.000	0.000	0.000	0.000
136	A	148	LEU	0	0.039	0.023	25.633	0.000	0.000	0.000	0.000	0.000	0.000
137	A	149	VAL	0	0.028	0.019	28.806	0.000	0.000	0.000	0.000	0.000	0.000
138	A	150	PRO	0	-0.030	-0.018	31.299	0.002	0.002	0.000	0.000	0.000	0.000
139	A	151	ILE	0	-0.005	0.004	32.882	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	152	SER	0	0.032	0.017	36.072	0.004	0.004	0.000	0.000	0.000	0.000
141	A	153	LEU	0	0.033	0.010	39.688	0.000	0.000	0.000	0.000	0.000	0.000
142	A	154	ASP	-1	-0.852	-0.923	42.507	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	155	MET	0	0.049	0.007	42.478	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	156	THR	0	-0.025	0.005	43.683	0.000	0.000	0.000	0.000	0.000	0.000
145	A	157	ILE	0	-0.015	-0.025	37.210	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	158	ARG	1	0.779	0.874	38.810	0.030	0.030	0.000	0.000	0.000	0.000
147	A	159	ALA	0	0.018	0.025	39.469	0.000	0.000	0.000	0.000	0.000	0.000
148	A	160	LYS	1	0.950	0.969	38.979	0.045	0.045	0.000	0.000	0.000	0.000
149	A	161	ILE	0	0.061	0.031	33.808	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	162	GLN	0	-0.031	-0.025	35.607	0.000	0.000	0.000	0.000	0.000	0.000
151	A	163	SER	0	-0.074	-0.042	37.327	0.001	0.001	0.000	0.000	0.000	0.000
152	A	164	ALA	0	0.065	0.042	33.921	0.001	0.001	0.000	0.000	0.000	0.000
153	A	165	LEU	0	0.004	0.007	31.517	0.000	0.000	0.000	0.000	0.000	0.000
154	A	166	ARG	1	0.896	0.932	34.160	0.029	0.029	0.000	0.000	0.000	0.000
155	A	167	GLY	0	-0.048	-0.015	34.560	0.002	0.002	0.000	0.000	0.000	0.000
156	A	168	ASP	-1	-0.917	-0.950	35.547	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	169	PRO	0	0.038	0.013	35.964	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	170	GLY	0	0.040	0.033	35.990	0.002	0.002	0.000	0.000	0.000	0.000
159	A	171	HIS	1	0.772	0.882	36.010	0.042	0.042	0.000	0.000	0.000	0.000
160	A	172	PRO	0	0.040	0.026	32.852	0.000	0.000	0.000	0.000	0.000	0.000
161	A	173	ILE	0	-0.034	-0.012	30.189	0.005	0.005	0.000	0.000	0.000	0.000
162	A	174	LEU	0	-0.011	0.003	30.704	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	175	ILE	0	-0.028	-0.017	27.369	0.006	0.006	0.000	0.000	0.000	0.000
164	A	176	PRO	0	0.036	0.024	29.397	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	177	GLN	0	-0.032	-0.027	29.904	0.004	0.004	0.000	0.000	0.000	0.000
166	A	178	SER	0	-0.008	-0.026	26.784	0.000	0.000	0.000	0.000	0.000	0.000
167	A	179	ILE	0	0.013	0.011	19.872	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	180	PRO	0	-0.023	0.018	21.423	0.005	0.005	0.000	0.000	0.000	0.000
169	A	181	ALA	0	0.054	0.019	21.639	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	182	PHE	0	-0.043	-0.017	20.725	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	183	ILE	0	-0.004	-0.012	16.896	0.028	0.028	0.000	0.000	0.000	0.000
172	A	184	GLN	0	0.007	0.012	18.710	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	185	VAL	0	0.014	-0.003	12.997	0.026	0.026	0.000	0.000	0.000	0.000
174	A	186	PRO	0	0.023	0.035	16.347	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	187	ASN	0	0.036	-0.001	15.987	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	188	GLN	0	-0.019	-0.018	17.074	0.027	0.027	0.000	0.000	0.000	0.000
177	A	189	GLY	0	-0.003	0.000	19.060	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	190	GLU	-1	-0.930	-0.950	17.820	-0.077	-0.077	0.000	0.000	0.000	0.000
179	A	191	LEU	0	-0.013	0.001	15.296	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	192	THR	0	0.001	0.002	19.262	0.017	0.017	0.000	0.000	0.000	0.000
181	A	193	LEU	0	-0.004	-0.018	21.600	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	194	PRO	0	0.087	0.065	22.545	0.011	0.011	0.000	0.000	0.000	0.000
183	A	195	THR	0	-0.033	-0.034	25.180	0.003	0.003	0.000	0.000	0.000	0.000
184	A	196	SER	0	0.021	0.009	28.812	0.006	0.006	0.000	0.000	0.000	0.000
185	A	197	ILE	0	0.063	0.034	25.022	0.004	0.004	0.000	0.000	0.000	0.000
186	A	198	GLY	0	0.004	0.001	28.469	0.001	0.001	0.000	0.000	0.000	0.000
187	A	199	ASN	0	-0.030	-0.036	29.626	0.006	0.006	0.000	0.000	0.000	0.000
188	A	200	THR	0	-0.029	-0.023	31.396	0.006	0.006	0.000	0.000	0.000	0.000
189	A	201	ILE	0	-0.036	-0.015	27.810	0.002	0.002	0.000	0.000	0.000	0.000
190	A	202	ILE	0	-0.105	-0.037	32.395	0.004	0.004	0.000	0.000	0.000	0.000
191	A	203	ASN	0	-0.097	-0.054	35.003	0.001	0.001	0.000	0.000	0.000	0.000
192	A	204	ASP	-1	-0.730	-0.848	36.143	-0.062	-0.062	0.000	0.000	0.000	0.000
193	A	205	NME	0	-0.017	0.001	33.738	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	219	ACE	0	0.085	0.010	27.739	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	220	ALA	0	-0.098	-0.035	28.437	0.003	0.003	0.000	0.000	0.000	0.000
196	A	221	ARG	1	0.926	0.971	29.739	0.075	0.075	0.000	0.000	0.000	0.000
197	A	222	ALA	0	0.003	-0.015	31.120	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	223	TRP	0	0.028	0.010	24.473	0.002	0.002	0.000	0.000	0.000	0.000
199	A	224	PHE	0	-0.058	-0.019	25.908	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	225	ASP	-1	-0.769	-0.872	24.916	-0.142	-0.142	0.000	0.000	0.000	0.000
201	A	226	SER	0	-0.017	-0.002	27.463	0.007	0.007	0.000	0.000	0.000	0.000
202	A	227	LEU	0	0.007	0.000	23.245	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	228	THR	0	0.013	0.002	27.240	0.013	0.013	0.000	0.000	0.000	0.000
204	A	229	LEU	0	-0.034	-0.005	24.814	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	230	ASN	0	0.054	0.009	27.938	0.015	0.015	0.000	0.000	0.000	0.000
206	A	231	LEU	0	-0.023	-0.004	28.366	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	232	GLU	-1	-0.875	-0.956	28.413	-0.067	-0.067	0.000	0.000	0.000	0.000
208	A	233	GLN	0	-0.045	-0.007	29.394	0.003	0.003	0.000	0.000	0.000	0.000
209	A	234	GLY	0	0.078	0.056	30.150	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	235	LYS	1	0.814	0.865	31.535	0.035	0.035	0.000	0.000	0.000	0.000
211	A	236	SER	0	0.010	0.000	30.332	0.002	0.002	0.000	0.000	0.000	0.000
212	A	237	GLN	0	0.057	0.064	28.025	0.004	0.004	0.000	0.000	0.000	0.000
213	A	238	ASN	0	-0.004	-0.032	30.471	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	239	GLU	-1	-0.972	-0.961	27.481	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	240	LYS	1	0.888	0.987	27.969	0.056	0.056	0.000	0.000	0.000	0.000
216	A	241	MET	0	0.071	0.029	22.751	0.004	0.004	0.000	0.000	0.000	0.000
217	A	242	TRP	0	-0.014	-0.020	24.798	0.000	0.000	0.000	0.000	0.000	0.000
218	A	243	ILE	0	-0.037	-0.023	23.705	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	244	ALA	0	0.015	0.005	22.290	0.009	0.009	0.000	0.000	0.000	0.000
220	A	245	THR	0	-0.002	-0.001	23.630	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	246	SER	0	-0.022	-0.021	24.154	0.004	0.004	0.000	0.000	0.000	0.000
222	A	247	GLU	-1	-0.973	-0.972	26.214	-0.090	-0.090	0.000	0.000	0.000	0.000
223	A	248	HIS	1	0.791	0.874	25.006	0.144	0.144	0.000	0.000	0.000	0.000
224	A	249	PRO	0	0.003	0.025	29.576	0.007	0.007	0.000	0.000	0.000	0.000
225	A	250	GLY	0	-0.007	-0.010	32.667	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	251	ASP	-1	-0.838	-0.919	34.631	-0.085	-0.085	0.000	0.000	0.000	0.000
227	A	252	GLN	0	0.071	0.023	28.633	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	253	ASN	0	-0.106	-0.061	30.479	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	254	ALA	0	0.016	0.024	31.410	0.002	0.002	0.000	0.000	0.000	0.000
230	A	255	LYS	1	0.852	0.922	30.312	0.101	0.101	0.000	0.000	0.000	0.000
231	A	256	LEU	0	0.002	-0.006	28.877	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	257	TRP	0	0.005	0.011	25.801	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	258	ILE	0	0.046	0.030	20.861	0.005	0.005	0.000	0.000	0.000	0.000
234	A	259	LYS	1	0.940	0.974	23.203	0.119	0.119	0.000	0.000	0.000	0.000
235	A	260	THR	0	-0.004	-0.005	20.925	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	261	ALA	0	-0.017	-0.016	20.086	0.017	0.017	0.000	0.000	0.000	0.000
237	A	262	ASN	0	0.006	-0.010	21.490	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	263	THR	0	-0.007	-0.001	18.582	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	264	THR	0	0.019	-0.007	19.551	0.016	0.016	0.000	0.000	0.000	0.000
240	A	265	TYR	0	-0.026	-0.031	17.424	0.006	0.006	0.000	0.000	0.000	0.000
241	A	266	SER	0	-0.049	-0.042	21.847	0.010	0.010	0.000	0.000	0.000	0.000
242	A	267	GLY	0	0.022	0.031	23.680	0.010	0.010	0.000	0.000	0.000	0.000
243	A	268	ARG	1	0.866	0.931	23.267	0.116	0.116	0.000	0.000	0.000	0.000
244	A	269	PRO	0	-0.001	-0.007	22.540	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	270	TYR	0	0.004	0.002	15.612	0.009	0.009	0.000	0.000	0.000	0.000
246	A	271	LEU	0	0.017	0.027	18.820	0.014	0.014	0.000	0.000	0.000	0.000
247	A	272	GLN	0	0.012	0.009	17.793	-0.051	-0.051	0.000	0.000	0.000	0.000
248	A	273	VAL	0	-0.006	0.004	16.383	0.035	0.035	0.000	0.000	0.000	0.000
249	A	274	VAL	0	-0.039	-0.014	16.354	-0.048	-0.048	0.000	0.000	0.000	0.000
250	A	275	GLY	0	0.029	0.014	15.240	0.040	0.040	0.000	0.000	0.000	0.000
251	A	276	PHE	0	-0.052	-0.030	15.948	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	277	ILE	0	0.037	0.009	12.063	0.022	0.022	0.000	0.000	0.000	0.000
253	A	278	ASP	-1	-0.789	-0.890	15.447	-0.124	-0.124	0.000	0.000	0.000	0.000
254	A	279	ARG	1	0.834	0.896	14.869	0.196	0.196	0.000	0.000	0.000	0.000
255	A	280	NME	0	-0.016	-0.008	16.617	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ACE )