FMO DATABASE

FMODB ID: 9GN62

Calculation Name: 3V42-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V42

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NFG4

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	207
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2321134.462228
FMO2-HF: Nuclear repulsion	2241050.161509
FMO2-HF: Total energy	-80084.30072
FMO2-MP2: Total energy	-80316.762487

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:342:ACE )

Summations of interaction energy for fragment #1(A:342: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.
2.728	4.394	0.047	-0.791	-0.923	-0.001

Interaction energy analysis for fragmet #1(A:342:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / 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	344	PRO	0	0.006	0.003	3.473	-0.183	1.287	0.042	-0.746	-0.766	-0.001
4	A	345	VAL	0	0.034	0.015	3.679	0.159	0.355	0.005	-0.045	-0.157	0.000
5	A	346	PHE	0	-0.004	-0.021	6.425	-0.155	-0.155	0.000	0.000	0.000	0.000
6	A	347	LYS	1	0.915	0.949	6.825	1.218	1.218	0.000	0.000	0.000	0.000
7	A	348	SER	0	0.051	0.021	10.538	0.038	0.038	0.000	0.000	0.000	0.000
8	A	349	LEU	0	0.089	0.041	14.136	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	350	ARG	1	0.840	0.930	17.160	0.122	0.122	0.000	0.000	0.000	0.000
10	A	351	HIS	0	0.012	0.024	10.203	0.012	0.012	0.000	0.000	0.000	0.000
11	A	352	MET	0	0.021	0.019	14.061	0.005	0.005	0.000	0.000	0.000	0.000
12	A	353	ARG	1	0.943	0.972	15.645	0.085	0.085	0.000	0.000	0.000	0.000
13	A	354	GLN	0	-0.075	-0.039	17.131	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	355	VAL	0	-0.025	-0.015	13.632	0.002	0.002	0.000	0.000	0.000	0.000
15	A	356	LEU	0	-0.009	0.010	16.727	0.013	0.013	0.000	0.000	0.000	0.000
16	A	357	GLY	0	0.054	0.041	19.146	0.008	0.008	0.000	0.000	0.000	0.000
17	A	358	ALA	0	-0.036	-0.028	22.220	0.007	0.007	0.000	0.000	0.000	0.000
18	A	359	PRO	0	0.033	0.005	24.872	0.004	0.004	0.000	0.000	0.000	0.000
19	A	360	SER	0	0.049	0.028	22.552	0.007	0.007	0.000	0.000	0.000	0.000
20	A	361	PHE	0	0.017	0.004	19.020	0.005	0.005	0.000	0.000	0.000	0.000
21	A	362	ARG	1	0.848	0.917	22.392	0.029	0.029	0.000	0.000	0.000	0.000
22	A	363	MET	0	0.054	0.039	25.755	0.006	0.006	0.000	0.000	0.000	0.000
23	A	364	LEU	0	-0.005	-0.009	18.592	0.006	0.006	0.000	0.000	0.000	0.000
24	A	365	ALA	0	0.005	-0.022	22.791	0.007	0.007	0.000	0.000	0.000	0.000
25	A	366	TRP	0	-0.040	-0.004	23.783	0.005	0.005	0.000	0.000	0.000	0.000
26	A	367	HIS	0	0.069	0.036	25.311	0.007	0.007	0.000	0.000	0.000	0.000
27	A	368	VAL	0	-0.039	-0.013	21.144	0.006	0.006	0.000	0.000	0.000	0.000
28	A	369	LEU	0	-0.063	-0.030	24.181	0.004	0.004	0.000	0.000	0.000	0.000
29	A	370	MET	0	-0.031	-0.017	26.854	0.002	0.002	0.000	0.000	0.000	0.000
30	A	371	GLY	0	-0.018	-0.016	27.173	0.002	0.002	0.000	0.000	0.000	0.000
31	A	372	ASN	0	-0.042	-0.021	27.814	0.006	0.006	0.000	0.000	0.000	0.000
32	A	373	GLN	0	-0.050	-0.001	24.620	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	374	VAL	0	-0.023	-0.012	19.792	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	375	ILE	0	-0.019	-0.011	20.856	0.014	0.014	0.000	0.000	0.000	0.000
35	A	376	TRP	0	0.032	0.016	14.052	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	377	LYS	1	0.877	0.963	17.517	-0.046	-0.046	0.000	0.000	0.000	0.000
37	A	378	SER	0	0.076	0.030	12.558	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	379	ARG	1	0.978	1.004	12.987	-0.129	-0.129	0.000	0.000	0.000	0.000
39	A	380	ASP	-1	-0.868	-0.921	7.981	0.542	0.542	0.000	0.000	0.000	0.000
40	A	381	VAL	0	0.027	0.024	9.291	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	382	ASP	-1	-0.828	-0.928	5.215	1.777	1.777	0.000	0.000	0.000	0.000
42	A	383	LEU	0	-0.074	-0.014	7.276	-0.151	-0.151	0.000	0.000	0.000	0.000
43	A	384	VAL	0	0.027	0.026	8.320	-0.093	-0.093	0.000	0.000	0.000	0.000
44	A	385	GLN	0	0.026	0.023	8.983	-0.063	-0.063	0.000	0.000	0.000	0.000
45	A	386	SER	0	-0.046	-0.049	7.245	-0.113	-0.113	0.000	0.000	0.000	0.000
46	A	387	ALA	0	0.032	0.013	9.342	-0.069	-0.069	0.000	0.000	0.000	0.000
47	A	388	PHE	0	0.000	-0.018	12.620	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	389	GLU	-1	-0.938	-0.965	10.836	0.149	0.149	0.000	0.000	0.000	0.000
49	A	390	VAL	0	0.017	0.010	11.911	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	391	LEU	0	-0.003	-0.005	14.449	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	392	ARG	1	0.948	0.989	15.942	-0.120	-0.120	0.000	0.000	0.000	0.000
52	A	393	THR	0	-0.075	-0.037	16.746	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	394	MET	0	-0.001	-0.008	19.511	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	395	LEU	0	-0.015	0.009	22.274	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	396	PRO	0	0.004	0.012	23.634	0.002	0.002	0.000	0.000	0.000	0.000
56	A	397	VAL	0	0.026	-0.008	22.162	0.004	0.004	0.000	0.000	0.000	0.000
57	A	398	GLY	0	0.007	0.004	24.229	0.006	0.006	0.000	0.000	0.000	0.000
58	A	399	CYS	0	-0.040	0.000	26.082	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	400	VAL	0	-0.030	-0.001	19.914	0.001	0.001	0.000	0.000	0.000	0.000
60	A	401	ARG	1	0.906	0.954	23.261	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	402	ILE	0	0.008	0.002	17.005	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	403	ILE	0	0.014	0.009	20.127	0.009	0.009	0.000	0.000	0.000	0.000
63	A	404	PRO	0	0.021	0.004	14.730	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	405	TYR	0	-0.043	-0.075	14.521	0.020	0.020	0.000	0.000	0.000	0.000
65	A	406	SER	0	0.033	0.034	16.669	0.005	0.005	0.000	0.000	0.000	0.000
66	A	407	SER	0	-0.010	-0.018	20.094	0.001	0.001	0.000	0.000	0.000	0.000
67	A	408	GLN	0	-0.027	-0.016	22.168	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	409	TYR	0	-0.004	-0.031	24.301	0.006	0.006	0.000	0.000	0.000	0.000
69	A	410	GLU	-1	-0.787	-0.874	24.585	0.090	0.090	0.000	0.000	0.000	0.000
70	A	411	GLU	-1	-0.796	-0.913	26.653	0.046	0.046	0.000	0.000	0.000	0.000
71	A	412	ALA	0	0.043	0.017	27.849	0.004	0.004	0.000	0.000	0.000	0.000
72	A	413	TYR	0	-0.008	-0.016	28.575	0.002	0.002	0.000	0.000	0.000	0.000
73	A	414	ARG	1	0.797	0.882	26.894	-0.084	-0.084	0.000	0.000	0.000	0.000
74	A	415	CYS	0	-0.054	-0.002	22.933	0.008	0.008	0.000	0.000	0.000	0.000
75	A	416	ASN	0	0.044	0.011	24.127	0.001	0.001	0.000	0.000	0.000	0.000
76	A	417	PHE	0	-0.031	0.011	18.400	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	418	LEU	0	0.062	0.013	20.231	0.011	0.011	0.000	0.000	0.000	0.000
78	A	419	GLY	0	0.023	0.017	16.603	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	420	LEU	0	-0.049	-0.027	17.514	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	421	SER	0	0.044	0.020	17.359	0.012	0.012	0.000	0.000	0.000	0.000
81	A	422	PRO	0	0.014	-0.006	17.022	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	423	HIS	0	0.003	-0.024	19.607	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	424	VAL	0	-0.013	0.030	21.669	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	425	GLN	0	-0.003	-0.016	24.138	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	426	ILE	0	-0.017	-0.002	23.756	0.003	0.003	0.000	0.000	0.000	0.000
86	A	427	PRO	0	0.041	0.034	27.955	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	428	PRO	0	0.044	0.003	31.350	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	429	HIS	0	-0.016	-0.017	32.988	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	430	VAL	0	0.000	0.005	27.532	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	431	LEU	0	-0.037	-0.009	28.087	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	432	SER	0	-0.029	-0.010	30.498	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	433	SER	0	0.011	0.024	31.174	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	434	GLU	-1	-0.881	-0.946	31.524	0.009	0.009	0.000	0.000	0.000	0.000
94	A	435	PHE	0	-0.087	-0.063	31.194	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	436	ALA	0	-0.025	-0.012	26.930	0.005	0.005	0.000	0.000	0.000	0.000
96	A	437	VAL	0	-0.014	0.024	22.861	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	438	ILE	0	0.031	0.014	22.571	0.010	0.010	0.000	0.000	0.000	0.000
98	A	439	VAL	0	-0.026	-0.017	17.556	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	440	GLU	-1	-0.910	-0.962	18.964	0.058	0.058	0.000	0.000	0.000	0.000
100	A	441	VAL	0	-0.043	-0.021	13.596	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	442	HIS	0	0.002	0.007	16.916	0.021	0.021	0.000	0.000	0.000	0.000
102	A	443	ALA	0	-0.057	-0.037	15.517	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	444	ALA	0	0.043	0.021	16.209	0.003	0.003	0.000	0.000	0.000	0.000
104	A	445	ALA	0	-0.016	-0.010	18.229	0.004	0.004	0.000	0.000	0.000	0.000
105	A	446	NME	0	-0.009	0.003	19.439	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	458	ACE	0	0.039	0.009	12.878	0.016	0.016	0.000	0.000	0.000	0.000
107	A	459	SER	0	-0.063	-0.044	9.922	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	460	LEU	0	-0.011	-0.008	8.796	-0.099	-0.099	0.000	0.000	0.000	0.000
109	A	461	SER	0	0.049	0.027	11.691	0.042	0.042	0.000	0.000	0.000	0.000
110	A	462	LYS	1	0.933	0.992	9.026	0.139	0.139	0.000	0.000	0.000	0.000
111	A	463	TYR	0	-0.104	-0.062	8.946	0.021	0.021	0.000	0.000	0.000	0.000
112	A	464	GLU	-1	-0.905	-0.938	14.748	-0.073	-0.073	0.000	0.000	0.000	0.000
113	A	465	PHE	0	-0.020	-0.031	12.884	0.018	0.018	0.000	0.000	0.000	0.000
114	A	466	VAL	0	0.008	0.007	18.758	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	467	VAL	0	0.002	0.000	20.703	0.010	0.010	0.000	0.000	0.000	0.000
116	A	468	THR	0	-0.032	-0.013	23.128	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	469	SER	0	0.002	-0.032	26.203	0.004	0.004	0.000	0.000	0.000	0.000
118	A	470	GLY	0	0.038	0.046	28.875	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	471	SER	0	-0.048	-0.046	32.530	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	472	PRO	0	0.020	0.034	33.160	0.001	0.001	0.000	0.000	0.000	0.000
121	A	473	VAL	0	0.025	-0.005	36.161	0.001	0.001	0.000	0.000	0.000	0.000
122	A	474	ALA	0	-0.007	-0.042	35.655	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	475	ALA	0	0.004	0.000	32.398	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	476	ASP	-1	-0.917	-0.945	30.969	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	477	ARG	1	0.907	0.982	32.986	0.004	0.004	0.000	0.000	0.000	0.000
126	A	478	VAL	0	0.017	0.004	33.637	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	479	GLY	0	-0.032	0.030	34.091	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	480	PRO	0	0.063	0.017	30.637	0.000	0.000	0.000	0.000	0.000	0.000
129	A	481	THR	0	0.041	-0.019	32.138	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	482	ILE	0	-0.019	-0.005	28.097	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	483	LEU	0	0.062	0.042	26.303	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	484	ASN	0	0.038	0.033	28.211	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	485	LYS	1	0.915	0.958	29.897	0.016	0.016	0.000	0.000	0.000	0.000
134	A	486	ILE	0	0.044	0.017	23.621	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	487	GLU	-1	-0.889	-0.939	25.289	-0.048	-0.048	0.000	0.000	0.000	0.000
136	A	488	ALA	0	-0.006	-0.012	26.335	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	489	ALA	0	0.013	0.002	25.637	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	490	LEU	0	-0.040	-0.025	20.519	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	491	THR	0	-0.045	-0.014	23.312	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	492	ASN	0	-0.046	-0.013	25.856	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	493	GLN	0	0.046	-0.017	21.575	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	494	ASN	0	-0.016	-0.004	24.639	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	495	LEU	0	-0.037	0.030	24.498	0.004	0.004	0.000	0.000	0.000	0.000
144	A	496	SER	0	0.050	0.015	22.923	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	497	VAL	0	0.063	-0.002	17.056	0.003	0.003	0.000	0.000	0.000	0.000
146	A	498	ASP	-1	-0.792	-0.892	20.354	-0.080	-0.080	0.000	0.000	0.000	0.000
147	A	499	VAL	0	-0.095	-0.027	22.344	0.011	0.011	0.000	0.000	0.000	0.000
148	A	500	VAL	0	-0.063	-0.035	20.955	0.008	0.008	0.000	0.000	0.000	0.000
149	A	501	ASP	-1	-0.878	-0.933	18.784	-0.079	-0.079	0.000	0.000	0.000	0.000
150	A	502	GLN	0	-0.020	-0.018	21.658	0.009	0.009	0.000	0.000	0.000	0.000
151	A	503	ALA	0	0.011	-0.003	25.056	0.007	0.007	0.000	0.000	0.000	0.000
152	A	504	LEU	0	-0.008	-0.001	21.098	0.006	0.006	0.000	0.000	0.000	0.000
153	A	505	VAL	0	-0.025	-0.013	23.388	0.008	0.008	0.000	0.000	0.000	0.000
154	A	506	ALA	0	0.043	0.019	25.643	0.005	0.005	0.000	0.000	0.000	0.000
155	A	507	LEU	0	-0.014	-0.001	27.604	0.003	0.003	0.000	0.000	0.000	0.000
156	A	508	LYS	1	0.854	0.928	22.594	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	509	GLU	-1	-0.931	-0.965	28.289	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	510	GLU	-1	-0.924	-0.952	30.747	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	511	TRP	0	0.024	-0.021	31.214	0.003	0.003	0.000	0.000	0.000	0.000
160	A	512	MET	0	0.010	-0.005	30.224	0.003	0.003	0.000	0.000	0.000	0.000
161	A	513	ASN	0	-0.050	-0.020	32.873	0.002	0.002	0.000	0.000	0.000	0.000
162	A	514	LYS	1	0.878	0.961	36.034	0.007	0.007	0.000	0.000	0.000	0.000
163	A	515	VAL	0	0.017	0.022	33.660	0.001	0.001	0.000	0.000	0.000	0.000
164	A	516	LYS	1	0.953	0.982	33.544	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	517	VAL	0	-0.041	-0.015	38.510	0.000	0.000	0.000	0.000	0.000	0.000
166	A	518	LEU	0	0.013	0.004	39.523	0.000	0.000	0.000	0.000	0.000	0.000
167	A	519	PHE	0	0.042	0.018	39.741	0.001	0.001	0.000	0.000	0.000	0.000
168	A	520	LYS	1	0.903	0.945	41.694	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	521	PHE	0	0.016	0.006	44.194	0.000	0.000	0.000	0.000	0.000	0.000
170	A	522	THR	0	-0.030	-0.024	44.061	0.000	0.000	0.000	0.000	0.000	0.000
171	A	523	LYS	1	0.955	1.001	44.785	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	524	VAL	0	-0.019	-0.029	47.745	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	525	ASP	-1	-0.869	-0.907	50.341	0.010	0.010	0.000	0.000	0.000	0.000
174	A	526	SER	0	0.036	0.020	52.022	0.000	0.000	0.000	0.000	0.000	0.000
175	A	527	ARG	1	0.883	0.954	49.795	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	528	PRO	0	-0.025	-0.005	54.332	0.000	0.000	0.000	0.000	0.000	0.000
177	A	529	LYS	1	0.905	0.922	50.624	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	530	GLU	-1	-0.872	-0.932	50.052	0.002	0.002	0.000	0.000	0.000	0.000
179	A	531	ASP	-1	-0.851	-0.945	51.105	0.002	0.002	0.000	0.000	0.000	0.000
180	A	532	THR	0	-0.074	-0.032	45.873	0.000	0.000	0.000	0.000	0.000	0.000
181	A	533	GLN	0	0.028	0.008	44.203	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	534	LYS	1	0.898	0.947	46.959	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	535	LEU	0	0.006	0.008	44.887	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	536	LEU	0	-0.006	-0.015	41.294	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	537	SER	0	-0.028	-0.009	43.074	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	538	ILE	0	0.021	0.016	44.814	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	539	LEU	0	-0.066	-0.024	40.830	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	540	GLY	0	0.002	0.005	40.011	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	541	ALA	0	-0.041	-0.042	38.508	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	542	SER	0	-0.030	-0.007	39.828	0.001	0.001	0.000	0.000	0.000	0.000
191	A	543	GLU	-1	-0.860	-0.925	39.460	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	544	GLU	-1	-0.934	-0.969	38.801	0.001	0.001	0.000	0.000	0.000	0.000
193	A	545	ASP	-1	-0.744	-0.891	34.564	0.000	0.000	0.000	0.000	0.000	0.000
194	A	546	ASN	0	-0.006	-0.010	35.328	0.001	0.001	0.000	0.000	0.000	0.000
195	A	547	VAL	0	0.001	0.005	36.433	0.002	0.002	0.000	0.000	0.000	0.000
196	A	548	LYS	1	0.944	0.969	35.194	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	549	LEU	0	0.059	0.033	29.983	0.002	0.002	0.000	0.000	0.000	0.000
198	A	550	LEU	0	-0.051	-0.028	33.094	0.002	0.002	0.000	0.000	0.000	0.000
199	A	551	LYS	1	0.954	0.986	35.364	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	552	PHE	0	0.001	0.022	27.482	0.002	0.002	0.000	0.000	0.000	0.000
201	A	553	TRP	0	0.033	-0.002	27.366	0.003	0.003	0.000	0.000	0.000	0.000
202	A	554	MET	0	-0.040	-0.012	31.763	0.001	0.001	0.000	0.000	0.000	0.000
203	A	555	THR	0	-0.079	-0.045	31.275	0.003	0.003	0.000	0.000	0.000	0.000
204	A	556	GLY	0	-0.010	0.006	30.139	0.004	0.004	0.000	0.000	0.000	0.000
205	A	557	LEU	0	-0.070	-0.045	30.815	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	558	SER	0	-0.004	-0.005	33.925	0.001	0.001	0.000	0.000	0.000	0.000
207	A	559	NME	0	0.013	0.020	36.636	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:342:ACE )