FMO DATABASE

FMODB ID: R5NN8

Calculation Name: 3AJC-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3AJC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WY63

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:

Apendix: None

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
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2349887.938154
FMO2-HF: Nuclear repulsion	2266306.625963
FMO2-HF: Total energy	-83581.312191
FMO2-MP2: Total energy	-83827.573259

3D Structure Molmil

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:104:ACE )

Summations of interaction energy for fragment #1(A:104: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.
0.868	1.515	-0.005	-0.305	-0.337	0

Interaction energy analysis for fragmet #1(A:104:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.010

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	106	LYS	1	0.975	0.991	3.882	1.716	2.363	-0.005	-0.305	-0.337
4	A	107	PRO	0	0.039	0.008	7.035	0.016	0.016	0.000	0.000	0.000
5	A	108	PHE	0	0.026	0.005	9.387	-0.004	-0.004	0.000	0.000	0.000
6	A	109	SER	0	0.003	0.009	8.989	-0.027	-0.027	0.000	0.000	0.000
7	A	110	PHE	0	-0.002	0.007	11.078	0.011	0.011	0.000	0.000	0.000
8	A	111	VAL	0	0.046	-0.006	13.112	0.064	0.064	0.000	0.000	0.000
9	A	112	ARG	1	0.897	0.952	15.480	0.324	0.324	0.000	0.000	0.000
10	A	113	ASP	-1	-0.930	-0.955	14.301	-0.414	-0.414	0.000	0.000	0.000
11	A	114	THR	0	-0.138	-0.048	17.298	0.033	0.033	0.000	0.000	0.000
12	A	115	ASP	-1	-0.877	-0.941	19.481	-0.147	-0.147	0.000	0.000	0.000
13	A	116	PRO	0	0.003	0.006	22.713	-0.004	-0.004	0.000	0.000	0.000
14	A	117	VAL	0	0.031	0.012	25.377	0.002	0.002	0.000	0.000	0.000
15	A	118	GLN	0	-0.013	-0.018	24.664	0.002	0.002	0.000	0.000	0.000
16	A	119	LEU	0	0.036	0.040	20.197	0.005	0.005	0.000	0.000	0.000
17	A	120	VAL	0	0.046	0.011	23.559	0.004	0.004	0.000	0.000	0.000
18	A	121	ASN	0	-0.086	-0.050	26.324	0.013	0.013	0.000	0.000	0.000
19	A	122	PHE	0	-0.001	-0.006	23.118	0.008	0.008	0.000	0.000	0.000
20	A	123	LEU	0	0.032	0.014	20.793	0.007	0.007	0.000	0.000	0.000
21	A	124	GLN	0	-0.022	-0.008	24.735	0.009	0.009	0.000	0.000	0.000
22	A	125	SER	0	-0.067	-0.022	27.895	0.006	0.006	0.000	0.000	0.000
23	A	126	GLU	-1	-0.921	-0.943	23.175	-0.053	-0.053	0.000	0.000	0.000
24	A	127	HIS	0	-0.011	-0.012	25.769	0.001	0.001	0.000	0.000	0.000
25	A	128	PRO	0	0.076	0.016	25.423	-0.005	-0.005	0.000	0.000	0.000
26	A	129	GLN	0	0.009	0.009	21.898	-0.007	-0.007	0.000	0.000	0.000
27	A	130	THR	0	0.025	-0.004	20.584	-0.001	-0.001	0.000	0.000	0.000
28	A	131	ILE	0	0.020	0.020	20.775	-0.015	-0.015	0.000	0.000	0.000
29	A	132	ALA	0	-0.011	-0.019	21.526	-0.015	-0.015	0.000	0.000	0.000
30	A	133	VAL	0	-0.020	-0.011	16.636	-0.011	-0.011	0.000	0.000	0.000
31	A	134	VAL	0	0.010	0.011	16.786	-0.024	-0.024	0.000	0.000	0.000
32	A	135	LEU	0	0.010	-0.005	17.044	-0.035	-0.035	0.000	0.000	0.000
33	A	136	SER	0	-0.053	-0.003	17.474	-0.014	-0.014	0.000	0.000	0.000
34	A	137	TYR	0	-0.022	-0.028	11.073	-0.011	-0.011	0.000	0.000	0.000
35	A	138	LEU	0	-0.089	-0.037	13.768	-0.079	-0.079	0.000	0.000	0.000
36	A	139	ASP	-1	-0.889	-0.944	16.255	-0.239	-0.239	0.000	0.000	0.000
37	A	140	PRO	0	0.082	0.030	17.795	0.014	0.014	0.000	0.000	0.000
38	A	141	PRO	0	0.033	0.023	21.006	0.014	0.014	0.000	0.000	0.000
39	A	142	VAL	0	-0.028	-0.006	19.006	0.007	0.007	0.000	0.000	0.000
40	A	143	ALA	0	0.009	0.002	20.432	0.014	0.014	0.000	0.000	0.000
41	A	144	ALA	0	0.022	0.008	22.114	0.015	0.015	0.000	0.000	0.000
42	A	145	GLN	0	-0.029	-0.013	24.664	0.001	0.001	0.000	0.000	0.000
43	A	146	ILE	0	-0.017	-0.015	21.130	0.009	0.009	0.000	0.000	0.000
44	A	147	LEU	0	-0.017	-0.009	25.472	0.011	0.011	0.000	0.000	0.000
45	A	148	GLY	0	0.019	0.001	27.158	0.009	0.009	0.000	0.000	0.000
46	A	149	ALA	0	-0.059	-0.019	28.528	0.006	0.006	0.000	0.000	0.000
47	A	150	LEU	0	-0.055	-0.024	26.105	0.003	0.003	0.000	0.000	0.000
48	A	151	PRO	0	0.005	0.003	30.176	0.003	0.003	0.000	0.000	0.000
49	A	152	GLU	-1	-0.891	-0.953	33.108	-0.044	-0.044	0.000	0.000	0.000
50	A	153	GLU	-1	-0.924	-0.959	34.890	-0.042	-0.042	0.000	0.000	0.000
51	A	154	LEU	0	-0.085	-0.048	29.442	0.002	0.002	0.000	0.000	0.000
52	A	155	GLN	0	-0.007	0.010	30.255	0.002	0.002	0.000	0.000	0.000
53	A	156	THR	0	0.059	0.024	30.142	-0.001	-0.001	0.000	0.000	0.000
54	A	157	GLU	-1	-0.876	-0.955	30.836	-0.032	-0.032	0.000	0.000	0.000
55	A	158	VAL	0	-0.019	-0.011	25.171	0.002	0.002	0.000	0.000	0.000
56	A	159	LEU	0	0.015	0.016	26.115	-0.004	-0.004	0.000	0.000	0.000
57	A	160	LYS	1	0.955	0.976	27.059	0.029	0.029	0.000	0.000	0.000
58	A	161	ARG	1	0.897	0.940	25.237	0.034	0.034	0.000	0.000	0.000
59	A	162	ILE	0	-0.004	0.023	21.694	0.001	0.001	0.000	0.000	0.000
60	A	163	ALA	0	-0.014	0.005	23.084	0.000	0.000	0.000	0.000	0.000
61	A	164	LEU	0	-0.082	-0.054	25.505	0.005	0.005	0.000	0.000	0.000
62	A	165	LEU	0	-0.021	0.013	18.315	0.007	0.007	0.000	0.000	0.000
63	A	166	GLU	-1	-0.935	-0.966	17.566	0.000	0.000	0.000	0.000	0.000
64	A	167	ARG	1	0.863	0.922	22.415	0.028	0.028	0.000	0.000	0.000
65	A	168	THR	0	-0.048	-0.021	25.279	0.002	0.002	0.000	0.000	0.000
66	A	169	SER	0	0.015	0.003	27.717	0.002	0.002	0.000	0.000	0.000
67	A	173	VAL	0	0.072	0.021	28.347	0.002	0.002	0.000	0.000	0.000
68	A	174	LYS	1	0.904	0.954	28.724	-0.031	-0.031	0.000	0.000	0.000
69	A	175	GLU	-1	-0.925	-0.934	23.379	0.016	0.016	0.000	0.000	0.000
70	A	176	ILE	0	0.050	0.032	23.930	0.005	0.005	0.000	0.000	0.000
71	A	177	GLU	-1	-0.925	-0.966	24.660	0.047	0.047	0.000	0.000	0.000
72	A	178	ARG	1	1.006	0.995	22.784	-0.034	-0.034	0.000	0.000	0.000
73	A	179	ASN	0	-0.007	-0.017	18.698	0.008	0.008	0.000	0.000	0.000
74	A	180	LEU	0	-0.034	-0.008	20.064	0.011	0.011	0.000	0.000	0.000
75	A	181	GLU	-1	-0.869	-0.948	21.645	0.083	0.083	0.000	0.000	0.000
76	A	182	LYS	1	0.886	0.943	15.265	-0.137	-0.137	0.000	0.000	0.000
77	A	183	LYS	1	0.949	0.968	16.714	-0.028	-0.028	0.000	0.000	0.000
78	A	184	ILE	0	-0.015	0.010	18.074	0.008	0.008	0.000	0.000	0.000
79	A	185	SER	0	-0.071	-0.022	19.720	0.011	0.011	0.000	0.000	0.000
80	A	186	GLY	0	0.004	0.007	16.355	0.013	0.013	0.000	0.000	0.000
81	A	187	NME	0	-0.032	-0.011	12.234	-0.018	-0.018	0.000	0.000	0.000
82	A	194	ACE	0	-0.037	-0.032	14.120	0.009	0.009	0.000	0.000	0.000
83	A	195	VAL	0	-0.009	-0.008	13.894	-0.037	-0.037	0.000	0.000	0.000
84	A	196	GLY	0	0.080	0.044	15.946	0.021	0.021	0.000	0.000	0.000
85	A	197	GLY	0	-0.035	-0.008	19.393	0.001	0.001	0.000	0.000	0.000
86	A	198	ILE	0	0.011	-0.020	22.540	-0.008	-0.008	0.000	0.000	0.000
87	A	199	ASP	-1	-0.848	-0.916	22.278	-0.072	-0.072	0.000	0.000	0.000
88	A	200	THR	0	0.026	0.027	19.704	-0.012	-0.012	0.000	0.000	0.000
89	A	201	ALA	0	0.003	-0.005	21.828	-0.005	-0.005	0.000	0.000	0.000
90	A	202	ALA	0	0.044	0.019	25.108	-0.001	-0.001	0.000	0.000	0.000
91	A	203	GLU	-1	-0.885	-0.947	21.037	-0.137	-0.137	0.000	0.000	0.000
92	A	204	ILE	0	-0.051	-0.021	21.767	-0.004	-0.004	0.000	0.000	0.000
93	A	205	MET	0	-0.040	-0.024	25.287	0.002	0.002	0.000	0.000	0.000
94	A	206	ASN	0	-0.025	-0.017	27.826	0.008	0.008	0.000	0.000	0.000
95	A	207	ASN	0	-0.114	-0.059	24.960	-0.001	-0.001	0.000	0.000	0.000
96	A	208	LEU	0	-0.012	0.014	28.142	-0.003	-0.003	0.000	0.000	0.000
97	A	209	ASP	-1	-0.861	-0.898	30.253	-0.068	-0.068	0.000	0.000	0.000
98	A	210	ARG	1	0.986	0.954	33.684	0.066	0.066	0.000	0.000	0.000
99	A	211	THR	0	-0.018	-0.005	36.280	0.003	0.003	0.000	0.000	0.000
100	A	212	THR	0	0.002	-0.013	32.405	0.005	0.005	0.000	0.000	0.000
101	A	213	GLU	-1	-0.871	-0.946	32.436	-0.054	-0.054	0.000	0.000	0.000
102	A	214	LYS	1	0.962	0.966	34.032	0.053	0.053	0.000	0.000	0.000
103	A	215	LYS	1	0.959	0.994	36.874	0.050	0.050	0.000	0.000	0.000
104	A	216	ILE	0	-0.012	-0.003	30.888	0.003	0.003	0.000	0.000	0.000
105	A	217	MET	0	0.002	0.007	33.340	0.004	0.004	0.000	0.000	0.000
106	A	218	ASP	-1	-0.904	-0.955	35.963	-0.034	-0.034	0.000	0.000	0.000
107	A	219	LYS	1	0.898	0.952	35.625	0.037	0.037	0.000	0.000	0.000
108	A	220	LEU	0	-0.025	-0.019	31.774	0.003	0.003	0.000	0.000	0.000
109	A	221	VAL	0	-0.028	-0.006	36.305	0.003	0.003	0.000	0.000	0.000
110	A	222	GLN	0	-0.033	-0.027	39.220	0.003	0.003	0.000	0.000	0.000
111	A	223	GLU	-1	-0.946	-0.962	37.912	-0.017	-0.017	0.000	0.000	0.000
112	A	224	ASN	0	-0.139	-0.070	34.767	0.000	0.000	0.000	0.000	0.000
113	A	225	PRO	0	0.061	0.027	36.117	-0.002	-0.002	0.000	0.000	0.000
114	A	226	GLU	-1	-0.909	-0.957	35.475	-0.022	-0.022	0.000	0.000	0.000
115	A	227	LEU	0	0.034	0.019	29.289	-0.002	-0.002	0.000	0.000	0.000
116	A	228	ALA	0	-0.007	-0.010	32.449	-0.004	-0.004	0.000	0.000	0.000
117	A	229	ASP	-1	-0.801	-0.936	34.296	-0.032	-0.032	0.000	0.000	0.000
118	A	230	GLU	-1	-0.922	-0.962	30.611	-0.027	-0.027	0.000	0.000	0.000
119	A	231	ILE	0	-0.044	-0.037	28.966	-0.004	-0.004	0.000	0.000	0.000
120	A	232	ARG	1	0.861	0.960	30.817	0.031	0.031	0.000	0.000	0.000
121	A	233	ARG	1	0.870	0.936	33.242	0.026	0.026	0.000	0.000	0.000
122	A	234	ARG	1	0.779	0.882	25.172	0.049	0.049	0.000	0.000	0.000
123	A	235	MET	0	-0.074	-0.020	28.625	-0.004	-0.004	0.000	0.000	0.000
124	A	236	PHE	0	-0.001	0.024	30.517	-0.002	-0.002	0.000	0.000	0.000
125	A	237	VAL	0	0.024	-0.002	29.168	-0.005	-0.005	0.000	0.000	0.000
126	A	238	PHE	0	0.066	0.004	30.920	0.006	0.006	0.000	0.000	0.000
127	A	239	GLU	-1	-0.771	-0.901	32.798	-0.056	-0.056	0.000	0.000	0.000
128	A	240	ASP	-1	-0.828	-0.879	34.017	-0.055	-0.055	0.000	0.000	0.000
129	A	241	ILE	0	-0.007	-0.001	35.349	0.005	0.005	0.000	0.000	0.000
130	A	242	LEU	0	-0.037	-0.015	38.373	0.004	0.004	0.000	0.000	0.000
131	A	243	LYS	1	0.823	0.891	39.327	0.044	0.044	0.000	0.000	0.000
132	A	244	LEU	0	0.012	0.034	38.716	0.002	0.002	0.000	0.000	0.000
133	A	245	ASP	-1	-0.806	-0.907	42.754	-0.025	-0.025	0.000	0.000	0.000
134	A	246	ASP	-1	-0.840	-0.958	45.437	-0.028	-0.028	0.000	0.000	0.000
135	A	247	ARG	1	0.880	0.954	46.736	0.019	0.019	0.000	0.000	0.000
136	A	248	SER	0	0.067	0.030	42.811	0.001	0.001	0.000	0.000	0.000
137	A	249	ILE	0	0.002	0.007	41.856	0.000	0.000	0.000	0.000	0.000
138	A	250	GLN	0	-0.056	-0.045	42.473	0.001	0.001	0.000	0.000	0.000
139	A	251	LEU	0	-0.094	-0.051	42.248	0.001	0.001	0.000	0.000	0.000
140	A	252	VAL	0	0.053	0.027	37.607	0.001	0.001	0.000	0.000	0.000
141	A	253	LEU	0	-0.010	-0.003	39.410	0.000	0.000	0.000	0.000	0.000
142	A	254	ARG	1	0.833	0.934	40.896	0.019	0.019	0.000	0.000	0.000
143	A	255	GLU	-1	-0.908	-0.945	37.680	-0.017	-0.017	0.000	0.000	0.000
144	A	256	VAL	0	-0.040	-0.013	35.224	-0.001	-0.001	0.000	0.000	0.000
145	A	257	ASH	0	-0.127	-0.127	33.333	0.001	0.001	0.000	0.000	0.000
146	A	258	THR	0	0.048	-0.005	36.664	-0.002	-0.002	0.000	0.000	0.000
147	A	259	ARG	1	1.000	1.011	29.970	0.043	0.043	0.000	0.000	0.000
148	A	260	ASP	-1	-0.786	-0.829	30.860	-0.045	-0.045	0.000	0.000	0.000
149	A	261	LEU	0	0.016	0.014	33.206	-0.004	-0.004	0.000	0.000	0.000
150	A	262	ALA	0	0.016	-0.009	35.787	-0.003	-0.003	0.000	0.000	0.000
151	A	263	LEU	0	-0.038	-0.023	29.514	-0.003	-0.003	0.000	0.000	0.000
152	A	264	ALA	0	0.052	0.023	31.573	-0.005	-0.005	0.000	0.000	0.000
153	A	265	LEU	0	0.000	0.004	32.583	-0.003	-0.003	0.000	0.000	0.000
154	A	266	LYS	1	0.833	0.929	32.639	0.056	0.056	0.000	0.000	0.000
155	A	267	GLY	0	0.014	0.014	31.447	-0.004	-0.004	0.000	0.000	0.000
156	A	268	ALA	0	0.005	0.021	32.455	-0.002	-0.002	0.000	0.000	0.000
157	A	269	SER	0	0.008	-0.007	35.420	0.002	0.002	0.000	0.000	0.000
158	A	270	ASP	-1	-0.869	-0.946	38.196	-0.048	-0.048	0.000	0.000	0.000
159	A	271	GLU	-1	-0.937	-0.964	41.524	-0.042	-0.042	0.000	0.000	0.000
160	A	272	LEU	0	0.009	0.009	36.424	0.003	0.003	0.000	0.000	0.000
161	A	273	LYS	1	0.780	0.877	37.893	0.057	0.057	0.000	0.000	0.000
162	A	274	GLU	-1	-0.899	-0.955	41.113	-0.030	-0.030	0.000	0.000	0.000
163	A	275	LYS	1	0.832	0.936	43.132	0.037	0.037	0.000	0.000	0.000
164	A	276	ILE	0	0.054	0.046	38.242	0.002	0.002	0.000	0.000	0.000
165	A	277	PHE	0	0.049	-0.020	42.763	0.003	0.003	0.000	0.000	0.000
166	A	278	LYS	1	0.827	0.928	45.060	0.031	0.031	0.000	0.000	0.000
167	A	279	ASN	0	-0.029	-0.021	45.267	0.003	0.003	0.000	0.000	0.000
168	A	280	MET	0	-0.004	0.047	41.988	0.001	0.001	0.000	0.000	0.000
169	A	281	SER	0	-0.007	0.003	46.410	0.001	0.001	0.000	0.000	0.000
170	A	282	LYS	1	1.014	0.979	48.148	0.021	0.021	0.000	0.000	0.000
171	A	283	ARG	1	0.972	0.984	47.669	0.015	0.015	0.000	0.000	0.000
172	A	284	ALA	0	0.028	0.017	44.155	0.000	0.000	0.000	0.000	0.000
173	A	285	ALA	0	0.052	0.027	44.467	-0.001	-0.001	0.000	0.000	0.000
174	A	286	ALA	0	-0.038	-0.018	45.569	-0.001	-0.001	0.000	0.000	0.000
175	A	287	LEU	0	0.013	0.008	43.216	0.000	0.000	0.000	0.000	0.000
176	A	288	LEU	0	0.007	0.006	39.155	-0.001	-0.001	0.000	0.000	0.000
177	A	289	LYS	1	0.906	0.942	41.625	0.026	0.026	0.000	0.000	0.000
178	A	290	ASP	-1	-0.864	-0.927	43.460	-0.025	-0.025	0.000	0.000	0.000
179	A	291	GLU	-1	-0.892	-0.955	36.242	-0.036	-0.036	0.000	0.000	0.000
180	A	292	LEU	0	-0.071	-0.056	37.875	-0.002	-0.002	0.000	0.000	0.000
181	A	293	GLU	-1	-0.996	-0.989	39.694	-0.030	-0.030	0.000	0.000	0.000
182	A	294	TYR	0	-0.073	-0.023	40.503	0.000	0.000	0.000	0.000	0.000
183	A	295	MET	0	-0.077	0.006	33.128	-0.002	-0.002	0.000	0.000	0.000
184	A	296	GLY	0	0.003	0.001	35.539	-0.001	-0.001	0.000	0.000	0.000
185	A	297	PRO	0	-0.059	-0.058	31.853	-0.002	-0.002	0.000	0.000	0.000
186	A	298	VAL	0	0.018	0.012	29.292	0.003	0.003	0.000	0.000	0.000
187	A	299	ARG	1	0.938	0.971	21.963	0.103	0.103	0.000	0.000	0.000
188	A	300	LEU	0	0.064	0.030	23.588	0.003	0.003	0.000	0.000	0.000
189	A	301	LYN	0	0.030	0.002	20.686	0.005	0.005	0.000	0.000	0.000
190	A	302	ASP	-1	-0.833	-0.925	23.094	-0.077	-0.077	0.000	0.000	0.000
191	A	303	VAL	0	-0.063	-0.032	25.835	0.007	0.007	0.000	0.000	0.000
192	A	304	GLU	-1	-0.896	-0.952	23.497	-0.111	-0.111	0.000	0.000	0.000
193	A	305	GLU	-1	-0.952	-0.965	22.375	-0.076	-0.076	0.000	0.000	0.000
194	A	306	ALA	0	-0.042	-0.004	25.340	0.009	0.009	0.000	0.000	0.000
195	A	307	GLN	0	-0.055	-0.046	28.574	0.002	0.002	0.000	0.000	0.000
196	A	308	GLN	0	0.053	0.034	23.486	0.007	0.007	0.000	0.000	0.000
197	A	309	LYS	1	0.903	0.941	27.436	0.049	0.049	0.000	0.000	0.000
198	A	310	ILE	0	-0.026	-0.011	29.352	0.006	0.006	0.000	0.000	0.000
199	A	311	ILE	0	0.029	0.021	28.784	0.004	0.004	0.000	0.000	0.000
200	A	312	ASN	0	-0.046	-0.028	26.456	0.002	0.002	0.000	0.000	0.000
201	A	313	ILE	0	-0.065	-0.018	30.696	0.004	0.004	0.000	0.000	0.000
202	A	314	ILE	0	0.006	-0.003	34.173	0.003	0.003	0.000	0.000	0.000
203	A	315	ARG	1	0.998	0.996	27.076	0.049	0.049	0.000	0.000	0.000
204	A	316	ARG	1	0.873	0.937	33.752	0.023	0.023	0.000	0.000	0.000
205	A	317	LEU	0	-0.016	-0.020	35.200	0.003	0.003	0.000	0.000	0.000
206	A	318	GLU	-1	-0.858	-0.939	35.458	-0.034	-0.034	0.000	0.000	0.000
207	A	319	GLU	-1	-0.906	-0.927	34.120	-0.021	-0.021	0.000	0.000	0.000
208	A	320	ALA	0	-0.093	-0.033	37.900	0.002	0.002	0.000	0.000	0.000
209	A	321	GLY	0	-0.028	-0.022	40.794	0.001	0.001	0.000	0.000	0.000
210	A	322	GLU	-1	-0.992	-0.992	42.251	-0.016	-0.016	0.000	0.000	0.000
211	A	323	ILE	0	-0.032	-0.012	38.498	-0.001	-0.001	0.000	0.000	0.000
212	A	324	VAL	0	-0.032	-0.020	42.501	0.000	0.000	0.000	0.000	0.000
213	A	325	ILE	0	-0.008	-0.004	40.370	-0.001	-0.001	0.000	0.000	0.000
214	A	326	NME	0	-0.016	-0.003	43.700	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:104:ACE )