FMO DATABASE

FMODB ID: YYQ72

Calculation Name: 4XPU-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XPU

Chain ID: A

ChEMBL ID:

UniProt ID: P68739

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	210
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2435504.753288
FMO2-HF: Nuclear repulsion	2354520.273835
FMO2-HF: Total energy	-80984.479453
FMO2-MP2: Total energy	-81219.662877

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:0:ACE )

Summations of interaction energy for fragment #1(A:0: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.
1.886	2.758	-0.004	-0.38	-0.487	-0.001

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.004

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	2	ASP	-1	-0.812	-0.891	3.868	-0.163	0.709	-0.004	-0.380	-0.487	-0.001
4	A	3	LEU	0	0.043	0.010	6.562	0.236	0.236	0.000	0.000	0.000	0.000
5	A	4	ALA	0	-0.028	-0.028	6.634	0.264	0.264	0.000	0.000	0.000	0.000
6	A	5	SER	0	-0.010	-0.009	7.176	0.328	0.328	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.057	0.033	9.023	0.146	0.146	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.892	0.948	11.492	0.392	0.392	0.000	0.000	0.000	0.000
9	A	8	ALA	0	-0.002	0.002	11.337	0.063	0.063	0.000	0.000	0.000	0.000
10	A	9	GLN	0	0.094	0.035	12.769	0.064	0.064	0.000	0.000	0.000	0.000
11	A	10	GLN	0	-0.020	0.010	14.981	0.007	0.007	0.000	0.000	0.000	0.000
12	A	11	ILE	0	-0.071	-0.046	16.553	0.023	0.023	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.891	-0.931	16.523	-0.057	-0.057	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.026	0.002	18.823	0.014	0.014	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.032	-0.030	21.000	0.010	0.010	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.046	-0.031	21.905	0.012	0.012	0.000	0.000	0.000	0.000
17	A	16	SER	0	-0.033	-0.003	22.715	0.012	0.012	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.053	-0.006	25.199	0.006	0.006	0.000	0.000	0.000	0.000
19	A	18	ILE	0	-0.020	0.013	27.584	0.002	0.002	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.865	0.913	27.689	0.069	0.069	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.791	-0.872	33.452	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.729	-0.807	36.270	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.826	0.888	32.934	0.028	0.028	0.000	0.000	0.000	0.000
24	A	23	LEU	0	0.015	0.010	37.610	0.000	0.000	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.842	-0.918	38.186	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.806	0.889	41.097	0.015	0.015	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.914	-0.925	43.909	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	27	PRO	0	-0.033	-0.041	45.797	0.001	0.001	0.000	0.000	0.000	0.000
29	A	28	PRO	0	-0.008	-0.006	43.118	0.001	0.001	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.833	-0.903	45.124	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.070	-0.042	42.650	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.028	-0.001	41.083	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.052	0.005	37.401	0.001	0.001	0.000	0.000	0.000	0.000
34	A	33	GLY	0	-0.055	-0.016	37.862	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	34	ALA	0	-0.021	-0.019	32.763	0.001	0.001	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.836	-0.921	33.411	-0.057	-0.057	0.000	0.000	0.000	0.000
37	A	36	VAL	0	-0.012	-0.013	27.303	0.001	0.001	0.000	0.000	0.000	0.000
38	A	37	GLY	0	-0.011	0.002	29.254	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	38	PHE	0	-0.074	-0.037	23.444	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.767	-0.877	28.624	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	40	GLN	0	0.005	-0.013	28.537	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.006	0.006	27.836	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	42	GLY	0	-0.031	-0.013	24.741	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.898	-0.935	23.434	-0.095	-0.095	0.000	0.000	0.000	0.000
45	A	44	VAL	0	-0.014	0.002	25.031	0.006	0.006	0.000	0.000	0.000	0.000
46	A	45	THR	0	-0.051	-0.017	24.447	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	46	ARG	0	-0.024	-0.027	26.824	0.007	0.007	0.000	0.000	0.000	0.000
48	A	47	ALA	0	0.019	0.001	29.392	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	48	ALA	0	0.006	0.023	31.362	0.005	0.005	0.000	0.000	0.000	0.000
50	A	49	MET	0	-0.036	-0.020	31.798	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	50	VAL	0	-0.016	-0.014	36.226	0.003	0.003	0.000	0.000	0.000	0.000
52	A	51	LEU	0	0.034	0.021	39.402	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.035	-0.021	41.825	0.000	0.000	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.943	0.993	44.791	0.014	0.014	0.000	0.000	0.000	0.000
55	A	54	TYR	0	-0.031	0.022	46.097	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	55	PRO	0	0.040	-0.006	48.089	0.001	0.001	0.000	0.000	0.000	0.000
57	A	56	SER	0	-0.066	-0.035	50.482	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.024	-0.028	46.710	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.901	-0.947	48.312	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.011	-0.004	44.087	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.022	-0.012	44.973	0.001	0.001	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.796	-0.867	40.704	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	62	TYR	0	-0.004	0.000	40.274	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.868	0.946	36.681	0.018	0.018	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.030	0.016	34.652	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.021	0.021	30.498	0.003	0.003	0.000	0.000	0.000	0.000
67	A	66	ARG	1	0.831	0.893	30.093	0.034	0.034	0.000	0.000	0.000	0.000
68	A	67	ILE	0	0.001	0.006	23.843	0.005	0.005	0.000	0.000	0.000	0.000
69	A	68	ALA	0	0.018	0.013	23.672	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	69	THR	0	-0.056	-0.045	20.340	0.001	0.001	0.000	0.000	0.000	0.000
71	A	70	THR	0	0.013	0.010	17.308	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	71	MET	0	0.008	0.018	14.401	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	72	PRO	0	0.070	0.041	14.530	0.023	0.023	0.000	0.000	0.000	0.000
74	A	73	TYR	0	-0.003	-0.024	16.973	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	74	ILE	0	0.050	0.034	12.798	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	75	PRO	0	0.022	0.002	17.074	0.022	0.022	0.000	0.000	0.000	0.000
77	A	76	GLY	0	-0.040	-0.023	17.781	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	77	PHE	0	0.018	-0.007	14.382	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	LEU	0	-0.008	0.012	18.406	0.004	0.004	0.000	0.000	0.000	0.000
80	A	79	SER	0	0.020	-0.033	21.211	0.003	0.003	0.000	0.000	0.000	0.000
81	A	80	PHE	0	0.011	-0.006	16.133	0.008	0.008	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.850	0.934	18.755	0.158	0.158	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.875	-0.952	20.595	-0.095	-0.095	0.000	0.000	0.000	0.000
84	A	83	TYR	0	0.042	0.010	21.375	0.010	0.010	0.000	0.000	0.000	0.000
85	A	84	PRO	0	0.004	-0.006	20.574	0.011	0.011	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.042	0.033	23.476	0.009	0.009	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.004	-0.007	26.694	0.006	0.006	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.007	0.005	24.453	0.005	0.005	0.000	0.000	0.000	0.000
89	A	88	ALA	0	0.037	0.014	27.365	0.005	0.005	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.002	-0.011	28.998	0.004	0.004	0.000	0.000	0.000	0.000
91	A	90	TRP	0	0.030	0.002	30.645	0.002	0.002	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.969	-0.992	28.834	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	92	MET	0	-0.071	-0.012	32.677	0.002	0.002	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.097	-0.037	35.384	0.001	0.001	0.000	0.000	0.000	0.000
95	A	94	SER	0	-0.093	-0.088	37.625	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	GLN	0	0.006	-0.012	40.306	0.002	0.002	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.893	0.962	34.054	0.013	0.013	0.000	0.000	0.000	0.000
98	A	97	PRO	0	-0.036	0.000	36.730	0.001	0.001	0.000	0.000	0.000	0.000
99	A	98	ASP	-1	-0.762	-0.899	38.269	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.054	-0.030	37.672	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	100	VAL	0	-0.001	0.003	33.666	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	PHE	0	-0.028	-0.020	36.140	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	102	VAL	0	0.034	-0.004	30.432	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.846	-0.920	33.918	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	104	GLY	0	0.021	0.007	30.966	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	105	HIS	1	0.735	0.844	29.084	0.085	0.085	0.000	0.000	0.000	0.000
107	A	106	GLY	0	0.094	0.063	29.289	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	107	ILE	0	0.063	0.028	28.123	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.004	0.041	28.886	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	109	HIS	0	0.065	-0.003	22.241	0.002	0.002	0.000	0.000	0.000	0.000
111	A	110	PRO	0	-0.055	-0.032	23.740	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	ARG	1	0.812	0.895	16.890	0.264	0.264	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.818	0.912	22.707	0.100	0.100	0.000	0.000	0.000	0.000
114	A	113	LEU	0	0.061	0.029	20.705	0.007	0.007	0.000	0.000	0.000	0.000
115	A	114	GLY	0	-0.054	-0.014	23.627	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	115	VAL	0	0.062	0.019	25.372	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.013	0.014	26.378	0.005	0.005	0.000	0.000	0.000	0.000
118	A	117	SER	0	0.001	-0.011	26.508	0.004	0.004	0.000	0.000	0.000	0.000
119	A	118	HIS	0	-0.008	0.051	19.323	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	119	PHE	0	0.026	-0.002	24.694	0.004	0.004	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.030	0.014	26.946	0.005	0.005	0.000	0.000	0.000	0.000
122	A	121	LEU	0	-0.032	-0.012	23.604	0.005	0.005	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.045	-0.030	21.028	0.003	0.003	0.000	0.000	0.000	0.000
124	A	123	VAL	0	-0.028	-0.006	25.406	0.007	0.007	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.872	-0.925	28.805	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	125	VAL	0	0.012	0.004	30.507	0.004	0.004	0.000	0.000	0.000	0.000
127	A	126	PRO	0	0.002	0.039	33.039	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	127	THR	0	-0.019	-0.037	31.587	0.000	0.000	0.000	0.000	0.000	0.000
129	A	128	ILE	0	-0.033	-0.009	34.113	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.011	0.008	33.183	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	VAL	0	-0.013	-0.009	33.914	0.002	0.002	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.025	0.020	33.434	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.884	0.929	35.370	0.057	0.057	0.000	0.000	0.000	0.000
134	A	133	LYS	1	0.944	0.963	34.437	0.065	0.065	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.947	0.987	33.226	0.079	0.079	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.033	-0.005	27.088	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	136	CYS	0	-0.040	-0.015	28.422	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	137	GLY	0	0.094	0.054	31.011	0.005	0.005	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.891	0.927	33.532	0.068	0.068	0.000	0.000	0.000	0.000
140	A	139	PHE	0	0.037	0.016	37.208	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.883	-0.935	40.618	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	141	PRO	0	-0.068	-0.037	43.880	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	LEU	0	0.004	0.014	44.219	0.002	0.002	0.000	0.000	0.000	0.000
144	A	143	SER	0	0.062	0.037	47.411	0.000	0.000	0.000	0.000	0.000	0.000
145	A	144	SER	0	-0.045	-0.038	50.102	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.816	-0.910	51.942	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	146	PRO	0	-0.063	-0.047	50.941	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	147	GLY	0	0.004	-0.002	49.906	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	ALA	0	0.012	0.032	48.808	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	LEU	0	-0.009	-0.023	44.471	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	150	ALA	0	0.030	0.025	43.618	0.001	0.001	0.000	0.000	0.000	0.000
152	A	151	PRO	0	0.027	0.020	40.500	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.090	-0.042	34.030	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	153	MET	0	0.015	0.009	36.468	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.835	-0.943	30.020	-0.101	-0.101	0.000	0.000	0.000	0.000
156	A	155	LYS	1	0.865	0.941	27.409	0.109	0.109	0.000	0.000	0.000	0.000
157	A	156	GLY	0	0.025	0.021	32.798	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.857	-0.921	30.755	-0.071	-0.071	0.000	0.000	0.000	0.000
159	A	158	GLN	0	0.004	-0.010	34.811	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.056	-0.027	30.591	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.018	-0.030	33.936	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	161	TRP	0	0.000	0.001	36.553	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	VAL	0	-0.053	-0.013	39.060	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	163	TRP	0	0.102	0.040	41.282	0.002	0.002	0.000	0.000	0.000	0.000
165	A	164	ARG	1	0.802	0.901	44.213	0.037	0.037	0.000	0.000	0.000	0.000
166	A	165	SER	0	-0.021	-0.016	45.626	0.002	0.002	0.000	0.000	0.000	0.000
167	A	166	LYS	1	0.917	0.946	47.453	0.031	0.031	0.000	0.000	0.000	0.000
168	A	167	ALA	0	0.044	0.018	49.509	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	168	ARG	1	0.947	0.960	50.873	0.028	0.028	0.000	0.000	0.000	0.000
170	A	169	CYS	0	-0.018	0.024	46.254	0.000	0.000	0.000	0.000	0.000	0.000
171	A	170	ASN	0	0.010	-0.002	42.395	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	PRO	0	0.024	0.025	41.822	0.001	0.001	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.029	-0.002	40.001	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	173	PHE	0	-0.029	-0.028	35.998	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	174	ILE	0	0.028	0.026	36.316	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	175	ALA	0	-0.007	-0.011	33.333	0.000	0.000	0.000	0.000	0.000	0.000
177	A	176	THR	0	0.005	0.034	32.651	0.000	0.000	0.000	0.000	0.000	0.000
178	A	177	GLY	0	0.022	-0.005	30.852	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	178	HIS	0	0.045	0.003	29.086	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.823	0.925	31.445	0.027	0.027	0.000	0.000	0.000	0.000
181	A	180	VAL	0	0.019	0.020	34.350	0.003	0.003	0.000	0.000	0.000	0.000
182	A	181	SER	0	-0.008	-0.025	35.673	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	182	VAL	0	0.012	-0.016	36.693	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.828	-0.910	38.135	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	184	SER	0	-0.025	-0.071	40.664	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	ALA	0	-0.033	-0.008	37.762	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.033	-0.019	39.812	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.016	0.017	42.546	0.001	0.001	0.000	0.000	0.000	0.000
189	A	188	TRP	0	0.050	0.013	41.545	0.002	0.002	0.000	0.000	0.000	0.000
190	A	189	VAL	0	0.001	-0.013	40.545	0.001	0.001	0.000	0.000	0.000	0.000
191	A	190	GLN	0	-0.033	-0.030	43.409	0.002	0.002	0.000	0.000	0.000	0.000
192	A	191	ARG	1	0.908	0.974	46.533	0.026	0.026	0.000	0.000	0.000	0.000
193	A	192	CYS	0	-0.011	0.008	44.467	0.001	0.001	0.000	0.000	0.000	0.000
194	A	193	MET	0	-0.048	0.008	44.237	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	194	LYS	1	1.055	1.028	48.312	0.023	0.023	0.000	0.000	0.000	0.000
196	A	195	GLY	0	-0.006	0.000	50.860	0.000	0.000	0.000	0.000	0.000	0.000
197	A	196	TYR	0	-0.063	-0.031	47.423	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	ARG	1	0.851	0.914	40.359	0.047	0.047	0.000	0.000	0.000	0.000
199	A	198	LEU	0	0.013	0.030	40.056	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	199	PRO	0	0.036	0.018	41.380	0.002	0.002	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.765	-0.885	43.068	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	201	PRO	0	0.049	0.032	40.144	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	THR	0	0.041	0.000	36.982	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	ARG	1	0.790	0.897	39.557	0.028	0.028	0.000	0.000	0.000	0.000
205	A	204	TRP	0	0.001	-0.014	42.316	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.016	-0.007	36.968	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.800	-0.908	37.468	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	207	ALA	0	-0.120	-0.053	39.091	0.000	0.000	0.000	0.000	0.000	0.000
209	A	208	VAL	0	-0.054	-0.016	38.715	0.001	0.001	0.000	0.000	0.000	0.000
210	A	209	NME	0	-0.025	0.016	37.305	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )