FMO DATABASE

FMODB ID: 7J85K

Calculation Name: 1Q88-A-Xray315

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 1Q88

Chain ID: A

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: Q95VR4

Base Structure: X-ray

Registration Date: 2021-09-06

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	194
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2226213.638472
FMO2-HF: Nuclear repulsion	2147184.461459
FMO2-HF: Total energy	-79029.177013
FMO2-MP2: Total energy	-79257.526658

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:147:ACE )

Summations of interaction energy for fragment #1(A:147: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.
-0.727	0.046000000000001	-0.005	-0.417	-0.351	-0.001

Interaction energy analysis for fragmet #1(A:147:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.021

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	149	CYS	0	-0.113	-0.041	3.859	1.301	2.120	-0.005	-0.376	-0.438	-0.001
4	A	150	ILE	0	0.033	0.030	6.696	0.003	0.003	0.000	0.000	0.000	0.000
5	A	151	GLY	0	0.095	0.036	10.173	0.078	0.078	0.000	0.000	0.000	0.000
6	A	152	ASN	0	-0.045	-0.003	11.439	0.055	0.055	0.000	0.000	0.000	0.000
7	A	153	SER	0	-0.028	-0.040	13.360	0.008	0.008	0.000	0.000	0.000	0.000
8	A	154	THR	0	-0.011	-0.002	14.413	0.019	0.019	0.000	0.000	0.000	0.000
9	A	155	PRO	0	0.095	0.028	13.826	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	156	ASN	0	0.001	0.003	14.903	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	157	GLU	-1	-0.863	-0.915	16.294	-0.147	-0.147	0.000	0.000	0.000	0.000
12	A	158	GLN	0	0.004	-0.020	9.735	0.052	0.052	0.000	0.000	0.000	0.000
13	A	159	GLU	-1	-0.941	-0.973	13.045	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	160	THR	0	-0.055	-0.040	14.678	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	161	PHE	0	-0.016	-0.003	11.994	0.003	0.003	0.000	0.000	0.000	0.000
16	A	162	ARG	1	0.947	0.976	6.856	0.407	0.407	0.000	0.000	0.000	0.000
17	A	163	ALA	0	0.051	0.031	13.350	0.006	0.006	0.000	0.000	0.000	0.000
18	A	164	LYS	1	0.884	0.949	16.643	0.124	0.124	0.000	0.000	0.000	0.000
19	A	165	VAL	0	0.002	0.003	13.139	0.004	0.004	0.000	0.000	0.000	0.000
20	A	166	ASP	-1	-0.875	-0.941	14.246	-0.116	-0.116	0.000	0.000	0.000	0.000
21	A	167	GLU	-1	-0.922	-0.960	16.541	-0.083	-0.083	0.000	0.000	0.000	0.000
22	A	168	ILE	0	-0.002	-0.015	19.094	0.011	0.011	0.000	0.000	0.000	0.000
23	A	169	TRP	0	0.006	0.005	16.635	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	170	PHE	0	-0.033	0.000	18.746	0.014	0.014	0.000	0.000	0.000	0.000
25	A	171	ARG	1	0.890	0.943	21.245	0.087	0.087	0.000	0.000	0.000	0.000
26	A	172	LEU	0	-0.033	-0.001	20.583	0.005	0.005	0.000	0.000	0.000	0.000
27	A	173	THR	0	-0.035	-0.036	20.089	0.010	0.010	0.000	0.000	0.000	0.000
28	A	174	GLN	0	-0.007	0.000	22.879	0.005	0.005	0.000	0.000	0.000	0.000
29	A	175	LYS	1	0.896	0.966	20.117	0.079	0.079	0.000	0.000	0.000	0.000
30	A	176	THR	0	0.033	0.008	17.996	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	177	ASP	-1	-0.869	-0.951	13.178	-0.093	-0.093	0.000	0.000	0.000	0.000
32	A	178	GLY	0	-0.031	0.003	15.230	0.001	0.001	0.000	0.000	0.000	0.000
33	A	179	THR	0	-0.013	-0.017	15.610	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	180	VAL	0	-0.028	-0.017	17.845	0.023	0.023	0.000	0.000	0.000	0.000
35	A	181	MET	0	0.015	0.009	20.514	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	182	ARG	1	0.874	0.920	20.748	0.178	0.178	0.000	0.000	0.000	0.000
37	A	183	ASP	-1	-0.874	-0.945	22.303	-0.111	-0.111	0.000	0.000	0.000	0.000
38	A	184	PHE	0	-0.063	-0.027	23.778	0.004	0.004	0.000	0.000	0.000	0.000
39	A	185	LEU	0	0.012	-0.011	18.038	0.001	0.001	0.000	0.000	0.000	0.000
40	A	186	ILE	0	0.000	0.007	21.706	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	187	GLU	-1	-0.866	-0.926	24.189	-0.079	-0.079	0.000	0.000	0.000	0.000
42	A	188	LYS	1	0.938	0.964	24.792	0.088	0.088	0.000	0.000	0.000	0.000
43	A	189	ALA	0	0.007	0.005	22.267	0.002	0.002	0.000	0.000	0.000	0.000
44	A	190	ALA	0	-0.002	0.000	24.286	0.002	0.002	0.000	0.000	0.000	0.000
45	A	191	GLU	-1	-0.926	-0.969	27.281	-0.074	-0.074	0.000	0.000	0.000	0.000
46	A	192	TYR	0	-0.049	-0.009	24.382	0.012	0.012	0.000	0.000	0.000	0.000
47	A	193	PHE	0	0.011	-0.009	20.979	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	194	LYS	1	0.809	0.923	26.589	0.083	0.083	0.000	0.000	0.000	0.000
49	A	195	GLN	0	0.053	0.027	29.662	0.000	0.000	0.000	0.000	0.000	0.000
50	A	196	PRO	0	-0.008	-0.018	32.448	0.002	0.002	0.000	0.000	0.000	0.000
51	A	197	GLU	-1	-0.894	-0.956	35.848	-0.073	-0.073	0.000	0.000	0.000	0.000
52	A	198	GLN	0	0.003	0.008	29.530	0.001	0.001	0.000	0.000	0.000	0.000
53	A	199	PRO	0	0.014	0.007	34.714	0.000	0.000	0.000	0.000	0.000	0.000
54	A	200	LYS	1	0.871	0.914	31.368	0.073	0.073	0.000	0.000	0.000	0.000
55	A	201	GLN	0	0.017	-0.003	31.587	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	202	ASN	0	0.030	0.038	31.878	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	203	ALA	0	0.034	0.020	28.367	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	204	ILE	0	-0.006	-0.006	27.303	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	205	GLU	-1	-0.940	-0.975	26.944	-0.106	-0.106	0.000	0.000	0.000	0.000
60	A	206	VAL	0	-0.006	0.005	25.182	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	207	ILE	0	0.028	0.008	21.825	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	208	SER	0	-0.034	-0.014	22.088	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	209	ALA	0	0.017	0.005	22.684	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	210	ILE	0	-0.011	0.011	18.681	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	211	MET	0	-0.042	0.006	17.733	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	212	ALA	0	-0.022	-0.021	18.224	0.027	0.027	0.000	0.000	0.000	0.000
67	A	213	PRO	0	-0.029	-0.023	16.004	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	214	GLN	0	0.013	0.011	18.911	0.010	0.010	0.000	0.000	0.000	0.000
69	A	215	GLU	-1	-0.929	-0.963	20.964	-0.159	-0.159	0.000	0.000	0.000	0.000
70	A	216	GLU	-1	-0.904	-0.947	16.032	-0.274	-0.274	0.000	0.000	0.000	0.000
71	A	217	GLN	0	0.008	-0.021	20.367	0.000	0.000	0.000	0.000	0.000	0.000
72	A	218	THR	0	-0.050	-0.007	18.580	0.000	0.000	0.000	0.000	0.000	0.000
73	A	219	LYS	1	0.950	0.981	16.439	0.262	0.262	0.000	0.000	0.000	0.000
74	A	220	SER	0	-0.012	-0.016	12.528	0.027	0.027	0.000	0.000	0.000	0.000
75	A	221	LYS	1	0.900	0.953	12.081	0.100	0.100	0.000	0.000	0.000	0.000
76	A	222	ALA	0	0.010	0.008	8.729	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	223	ASP	-1	-0.818	-0.914	10.408	-0.533	-0.533	0.000	0.000	0.000	0.000
78	A	224	LEU	0	0.011	0.005	13.250	0.005	0.005	0.000	0.000	0.000	0.000
79	A	225	TYR	0	0.003	0.005	9.037	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	226	LYS	1	0.995	0.984	10.545	0.703	0.703	0.000	0.000	0.000	0.000
81	A	227	PHE	0	0.002	-0.008	11.947	0.047	0.047	0.000	0.000	0.000	0.000
82	A	228	LEU	0	0.001	-0.009	15.365	0.036	0.036	0.000	0.000	0.000	0.000
83	A	229	ALA	0	-0.028	0.000	12.451	0.023	0.023	0.000	0.000	0.000	0.000
84	A	230	MET	0	-0.043	-0.005	14.441	0.044	0.044	0.000	0.000	0.000	0.000
85	A	231	PHE	0	-0.024	-0.021	16.433	0.039	0.039	0.000	0.000	0.000	0.000
86	A	232	GLY	0	-0.070	-0.031	19.648	0.018	0.018	0.000	0.000	0.000	0.000
87	A	233	PRO	0	0.063	0.058	19.960	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	234	TYR	0	0.008	-0.014	21.921	0.001	0.001	0.000	0.000	0.000	0.000
89	A	235	GLU	-1	-0.879	-0.939	23.267	-0.118	-0.118	0.000	0.000	0.000	0.000
90	A	236	THR	0	-0.003	0.003	25.578	0.006	0.006	0.000	0.000	0.000	0.000
91	A	237	ILE	0	0.024	0.020	20.419	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	238	MET	0	0.010	-0.001	24.292	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	239	LEU	0	-0.024	-0.007	27.028	0.004	0.004	0.000	0.000	0.000	0.000
94	A	240	LYS	1	0.858	0.945	21.565	0.186	0.186	0.000	0.000	0.000	0.000
95	A	241	ILE	0	-0.018	0.004	22.682	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	242	ALA	0	-0.014	-0.013	24.929	0.002	0.002	0.000	0.000	0.000	0.000
97	A	243	SER	0	-0.013	0.005	27.229	0.001	0.001	0.000	0.000	0.000	0.000
98	A	244	LEU	0	0.039	0.010	21.529	0.004	0.004	0.000	0.000	0.000	0.000
99	A	245	LEU	0	0.008	-0.017	23.895	0.003	0.003	0.000	0.000	0.000	0.000
100	A	246	LEU	0	-0.041	0.014	26.979	0.008	0.008	0.000	0.000	0.000	0.000
101	A	247	ILE	0	0.030	0.013	28.004	0.005	0.005	0.000	0.000	0.000	0.000
102	A	248	SER	0	0.006	0.007	25.899	0.003	0.003	0.000	0.000	0.000	0.000
103	A	249	ASN	0	-0.025	-0.022	28.028	0.002	0.002	0.000	0.000	0.000	0.000
104	A	250	ASN	0	-0.014	-0.002	30.853	0.008	0.008	0.000	0.000	0.000	0.000
105	A	251	LYS	1	0.815	0.920	30.215	0.095	0.095	0.000	0.000	0.000	0.000
106	A	252	GLY	0	0.014	0.005	30.870	0.000	0.000	0.000	0.000	0.000	0.000
107	A	253	HIS	0	-0.043	-0.011	28.405	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	254	TRP	0	0.005	0.015	22.613	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	255	LEU	0	-0.027	-0.013	20.169	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	256	THR	0	-0.044	-0.008	18.857	0.009	0.009	0.000	0.000	0.000	0.000
111	A	257	PHE	0	0.047	-0.007	18.008	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	258	ASP	-1	-0.943	-0.953	17.003	-0.271	-0.271	0.000	0.000	0.000	0.000
113	A	259	PRO	0	0.039	0.002	12.990	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	260	GLN	0	-0.062	-0.037	13.612	0.039	0.039	0.000	0.000	0.000	0.000
115	A	261	ALA	0	0.100	0.052	15.321	0.040	0.040	0.000	0.000	0.000	0.000
116	A	262	GLU	-1	-0.953	-0.973	12.687	-0.348	-0.348	0.000	0.000	0.000	0.000
117	A	263	LYS	1	0.870	0.928	13.019	0.257	0.257	0.000	0.000	0.000	0.000
118	A	264	ASN	0	0.044	0.028	17.448	0.038	0.038	0.000	0.000	0.000	0.000
119	A	265	ALA	0	0.013	0.020	19.132	0.016	0.016	0.000	0.000	0.000	0.000
120	A	266	ASN	0	-0.027	-0.033	20.060	0.007	0.007	0.000	0.000	0.000	0.000
121	A	267	ASN	0	-0.030	-0.002	21.937	0.004	0.004	0.000	0.000	0.000	0.000
122	A	268	GLN	0	-0.012	0.026	24.053	0.015	0.015	0.000	0.000	0.000	0.000
123	A	269	ARG	1	0.970	0.955	26.471	0.059	0.059	0.000	0.000	0.000	0.000
124	A	270	ASP	-1	-0.954	-0.962	27.867	-0.072	-0.072	0.000	0.000	0.000	0.000
125	A	271	SER	0	-0.039	-0.021	26.624	0.001	0.001	0.000	0.000	0.000	0.000
126	A	272	ILE	0	0.011	-0.014	26.253	0.000	0.000	0.000	0.000	0.000	0.000
127	A	273	SER	0	0.002	0.007	21.151	0.004	0.004	0.000	0.000	0.000	0.000
128	A	274	GLY	0	0.009	0.000	20.455	0.002	0.002	0.000	0.000	0.000	0.000
129	A	275	TRP	0	0.017	0.012	13.997	0.047	0.047	0.000	0.000	0.000	0.000
130	A	276	PHE	0	0.054	0.019	13.848	0.022	0.022	0.000	0.000	0.000	0.000
131	A	277	ASP	-1	-0.836	-0.900	8.972	-0.991	-0.991	0.000	0.000	0.000	0.000
132	A	278	GLN	0	0.011	-0.014	8.234	-0.075	-0.075	0.000	0.000	0.000	0.000
133	A	279	ASN	0	-0.028	-0.026	4.348	-1.273	-1.319	0.000	-0.041	0.087	0.000
134	A	280	GLU	-1	-0.891	-0.952	6.054	-0.882	-0.882	0.000	0.000	0.000	0.000
135	A	281	PRO	0	0.005	0.003	7.826	0.272	0.272	0.000	0.000	0.000	0.000
136	A	282	ASN	0	0.000	0.007	11.074	0.030	0.030	0.000	0.000	0.000	0.000
137	A	283	CYS	0	-0.069	-0.026	12.528	0.112	0.112	0.000	0.000	0.000	0.000
138	A	284	LEU	0	-0.009	0.012	14.249	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	285	ILE	0	-0.015	-0.020	13.451	0.042	0.042	0.000	0.000	0.000	0.000
140	A	286	LEU	0	0.008	-0.011	17.703	0.008	0.008	0.000	0.000	0.000	0.000
141	A	287	LYS	1	0.885	0.952	20.753	0.154	0.154	0.000	0.000	0.000	0.000
142	A	288	THR	0	-0.016	-0.027	22.410	0.009	0.009	0.000	0.000	0.000	0.000
143	A	289	PRO	0	0.033	0.006	26.148	0.001	0.001	0.000	0.000	0.000	0.000
144	A	290	THR	0	-0.027	-0.003	27.939	0.006	0.006	0.000	0.000	0.000	0.000
145	A	291	GLY	0	0.027	0.012	25.197	0.007	0.007	0.000	0.000	0.000	0.000
146	A	292	ILE	0	-0.034	-0.008	18.455	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	293	ARG	1	0.935	0.985	21.343	0.137	0.137	0.000	0.000	0.000	0.000
148	A	294	LYS	1	0.958	0.980	13.381	0.258	0.258	0.000	0.000	0.000	0.000
149	A	295	ILE	0	0.000	0.023	18.449	0.024	0.024	0.000	0.000	0.000	0.000
150	A	296	TRP	0	-0.040	-0.025	13.018	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	297	ASN	0	0.031	0.002	16.902	0.069	0.069	0.000	0.000	0.000	0.000
152	A	298	LYS	1	0.893	0.953	16.953	0.138	0.138	0.000	0.000	0.000	0.000
153	A	299	PRO	0	-0.018	-0.017	14.981	0.026	0.026	0.000	0.000	0.000	0.000
154	A	300	LEU	0	0.011	-0.001	18.059	0.014	0.014	0.000	0.000	0.000	0.000
155	A	301	ILE	0	-0.032	0.000	20.662	0.018	0.018	0.000	0.000	0.000	0.000
156	A	302	GLU	-1	-0.894	-0.958	23.585	-0.113	-0.113	0.000	0.000	0.000	0.000
157	A	303	ALA	0	-0.013	-0.023	26.067	0.002	0.002	0.000	0.000	0.000	0.000
158	A	304	THR	0	-0.012	0.001	27.608	0.002	0.002	0.000	0.000	0.000	0.000
159	A	305	GLY	0	-0.009	0.006	28.261	0.008	0.008	0.000	0.000	0.000	0.000
160	A	306	GLN	0	-0.032	-0.035	27.170	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	307	TYR	0	-0.020	-0.011	22.597	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	308	LEU	0	0.000	0.015	21.408	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	309	MET	0	-0.041	-0.022	18.968	0.022	0.022	0.000	0.000	0.000	0.000
164	A	310	ASP	-1	-0.775	-0.888	20.174	-0.129	-0.129	0.000	0.000	0.000	0.000
165	A	311	GLU	-1	-0.887	-0.967	19.304	-0.121	-0.121	0.000	0.000	0.000	0.000
166	A	312	ASN	0	-0.092	-0.035	20.222	0.020	0.020	0.000	0.000	0.000	0.000
167	A	313	GLY	0	-0.014	0.000	22.199	0.010	0.010	0.000	0.000	0.000	0.000
168	A	314	GLU	-1	-0.976	-0.980	23.199	-0.068	-0.068	0.000	0.000	0.000	0.000
169	A	315	LYS	1	0.911	0.945	24.307	0.068	0.068	0.000	0.000	0.000	0.000
170	A	316	TYR	0	-0.016	-0.017	24.797	0.010	0.010	0.000	0.000	0.000	0.000
171	A	317	ASP	-1	-0.797	-0.923	26.801	-0.090	-0.090	0.000	0.000	0.000	0.000
172	A	318	SER	0	-0.007	-0.010	26.971	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	319	TRP	0	0.017	-0.001	20.061	0.002	0.002	0.000	0.000	0.000	0.000
174	A	320	ASP	-1	-0.873	-0.948	26.807	-0.106	-0.106	0.000	0.000	0.000	0.000
175	A	321	LYN	0	0.069	0.066	30.056	0.000	0.000	0.000	0.000	0.000	0.000
176	A	322	TYR	0	-0.018	-0.009	24.153	0.000	0.000	0.000	0.000	0.000	0.000
177	A	323	PHE	0	-0.041	-0.037	24.407	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	324	GLU	-1	-0.934	-0.948	29.545	-0.067	-0.067	0.000	0.000	0.000	0.000
179	A	325	MET	0	-0.056	-0.020	30.110	0.008	0.008	0.000	0.000	0.000	0.000
180	A	326	LYS	1	0.832	0.905	27.224	0.094	0.094	0.000	0.000	0.000	0.000
181	A	327	PRO	0	0.035	0.018	29.142	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	328	ILE	0	0.034	0.033	27.286	0.000	0.000	0.000	0.000	0.000	0.000
183	A	329	GLU	-1	-0.948	-0.991	29.749	-0.085	-0.085	0.000	0.000	0.000	0.000
184	A	330	THR	0	-0.020	-0.022	33.575	0.006	0.006	0.000	0.000	0.000	0.000
185	A	331	TYR	0	0.015	-0.006	37.617	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	332	LEU	0	-0.059	-0.034	36.901	0.002	0.002	0.000	0.000	0.000	0.000
187	A	333	THR	0	-0.007	0.008	40.335	0.000	0.000	0.000	0.000	0.000	0.000
188	A	334	ALA	0	0.000	0.020	42.651	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	335	TYR	0	0.037	-0.004	45.679	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	336	PRO	0	-0.033	-0.016	47.674	0.001	0.001	0.000	0.000	0.000	0.000
191	A	337	THR	0	0.032	0.027	49.730	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	338	PHE	0	-0.042	-0.026	52.095	0.001	0.001	0.000	0.000	0.000	0.000
193	A	339	ALA	0	0.009	-0.002	54.552	0.000	0.000	0.000	0.000	0.000	0.000
194	A	340	NME	0	-0.003	0.016	55.937	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:147:ACE )