FMO DATABASE

FMODB ID: 3Q3GL

Calculation Name: 4LUB-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LUB

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DUV6

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	191
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2125845.360883
FMO2-HF: Nuclear repulsion	2052284.572554
FMO2-HF: Total energy	-73560.78833
FMO2-MP2: Total energy	-73780.98389

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:4:ACE )

Summations of interaction energy for fragment #1(A:4: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.
-0.188	1.202	0.023	-0.722	-0.692	-0.002

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.008

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	6	MET	0	0.003	0.027	3.806	0.819	2.024	-0.006	-0.545	-0.654	-0.001
4	A	7	LYS	1	0.996	1.009	5.700	0.541	0.541	0.000	0.000	0.000	0.000
5	A	8	ILE	0	0.000	0.001	8.471	0.149	0.149	0.000	0.000	0.000	0.000
6	A	9	ALA	0	0.018	0.025	11.232	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	10	TYR	0	-0.009	-0.006	14.515	0.030	0.030	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.025	0.017	17.058	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.002	0.027	20.668	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.005	-0.013	21.483	0.013	0.013	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.012	-0.026	18.980	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.015	0.000	19.504	0.014	0.014	0.000	0.000	0.000	0.000
13	A	16	SER	0	-0.035	-0.004	21.024	0.014	0.014	0.000	0.000	0.000	0.000
14	A	17	PHE	0	0.019	-0.012	20.915	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	18	THR	0	0.061	0.017	18.298	0.008	0.008	0.000	0.000	0.000	0.000
16	A	19	HIS	0	0.048	0.051	14.459	0.023	0.023	0.000	0.000	0.000	0.000
17	A	20	ASN	0	0.019	-0.008	15.984	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	21	VAL	0	-0.009	0.015	17.033	0.009	0.009	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.004	-0.002	13.132	0.018	0.018	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.059	-0.034	12.210	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	24	HIS	0	-0.017	-0.002	12.386	0.006	0.006	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.010	0.010	13.033	0.038	0.038	0.000	0.000	0.000	0.000
23	A	26	PHE	0	-0.004	-0.028	8.302	0.072	0.072	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.046	0.036	8.423	-0.129	-0.129	0.000	0.000	0.000	0.000
25	A	28	ALA	0	-0.072	-0.041	3.336	-0.169	-0.045	0.021	-0.051	-0.094	0.000
26	A	29	ALA	0	-0.047	-0.016	3.786	-1.207	-1.146	0.008	-0.126	0.056	-0.001
27	A	30	ASP	-1	-0.919	-0.963	5.934	-0.778	-0.778	0.000	0.000	0.000	0.000
28	A	31	LEU	0	0.002	0.004	8.420	0.167	0.167	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.015	-0.021	11.626	0.029	0.029	0.000	0.000	0.000	0.000
30	A	33	PRO	0	-0.020	0.005	14.640	0.039	0.039	0.000	0.000	0.000	0.000
31	A	34	PHE	0	0.017	-0.005	16.487	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.935	-0.966	20.963	-0.085	-0.085	0.000	0.000	0.000	0.000
33	A	36	ASN	0	0.049	0.017	24.316	0.008	0.008	0.000	0.000	0.000	0.000
34	A	37	ILE	0	0.053	0.020	23.534	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	38	THR	0	-0.058	-0.079	23.555	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.949	-0.988	23.289	-0.098	-0.098	0.000	0.000	0.000	0.000
37	A	40	VAL	0	-0.061	-0.015	18.301	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	41	ILE	0	-0.004	-0.006	19.301	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.971	0.991	20.826	0.066	0.066	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.019	0.044	17.722	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	44	TYR	0	-0.024	-0.003	15.398	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.860	-0.907	17.811	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	46	SER	0	-0.108	-0.069	20.523	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.907	0.947	16.795	0.049	0.049	0.000	0.000	0.000	0.000
45	A	48	GLN	0	-0.041	-0.017	15.872	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.052	-0.023	12.481	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	50	CYS	0	-0.073	-0.041	9.930	0.040	0.040	0.000	0.000	0.000	0.000
48	A	51	PHE	0	0.041	0.004	9.473	0.056	0.056	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.023	0.017	13.299	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.044	-0.003	13.639	0.029	0.029	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.019	0.000	17.255	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	55	PRO	0	-0.039	-0.001	20.997	0.012	0.012	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.026	0.013	23.806	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.863	-0.917	26.232	0.004	0.004	0.000	0.000	0.000	0.000
55	A	58	ASN	0	0.000	0.019	27.942	0.001	0.001	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.032	-0.010	30.381	0.002	0.002	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.038	-0.023	32.590	0.002	0.002	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.900	-0.964	33.205	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.018	0.035	33.695	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	SER	0	0.006	-0.002	31.038	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.020	-0.007	27.542	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	65	HIS	0	0.005	-0.015	30.140	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.776	-0.843	28.442	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	67	THR	0	0.007	-0.007	24.874	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	68	PHE	0	0.017	0.001	27.422	0.002	0.002	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.777	-0.876	29.722	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	70	TYR	0	-0.040	-0.043	25.428	0.001	0.001	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.040	0.012	23.583	0.001	0.001	0.000	0.000	0.000	0.000
69	A	72	PHE	0	-0.028	-0.011	27.651	0.005	0.005	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.073	-0.049	31.166	0.000	0.000	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.069	-0.026	29.399	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.043	0.048	24.984	0.000	0.000	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.872	0.930	25.883	0.013	0.013	0.000	0.000	0.000	0.000
74	A	77	ILE	0	0.014	0.012	20.708	0.002	0.002	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.878	-0.938	21.780	0.037	0.037	0.000	0.000	0.000	0.000
76	A	79	ALA	0	-0.009	-0.012	20.210	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.009	0.006	15.661	0.007	0.007	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.013	-0.023	16.508	0.022	0.022	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.802	-0.874	18.496	0.005	0.005	0.000	0.000	0.000	0.000
80	A	83	ILE	0	0.009	0.013	15.839	0.010	0.010	0.000	0.000	0.000	0.000
81	A	84	ILE	0	-0.025	-0.016	20.309	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.024	-0.020	19.975	0.003	0.003	0.000	0.000	0.000	0.000
83	A	86	NME	0	-0.012	0.001	23.678	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	172	ACE	0	-0.005	-0.005	30.110	0.001	0.001	0.000	0.000	0.000	0.000
85	A	173	GLU	-1	-0.908	-0.963	26.985	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	174	ASN	0	-0.016	-0.039	25.272	0.006	0.006	0.000	0.000	0.000	0.000
87	A	175	TYR	0	-0.026	-0.037	26.322	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	176	THR	0	0.020	0.025	26.182	0.000	0.000	0.000	0.000	0.000	0.000
89	A	177	ARG	1	0.768	0.870	24.469	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	178	PHE	0	0.025	0.002	20.012	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	179	TRP	0	-0.019	-0.011	20.456	0.010	0.010	0.000	0.000	0.000	0.000
92	A	180	VAL	0	0.013	-0.003	13.943	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	181	LEU	0	-0.026	-0.017	17.142	0.018	0.018	0.000	0.000	0.000	0.000
94	A	182	GLY	0	0.035	-0.012	15.388	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	183	ASP	-1	-0.977	-0.975	15.486	0.070	0.070	0.000	0.000	0.000	0.000
96	A	184	GLU	-1	-0.912	-0.957	14.663	0.193	0.193	0.000	0.000	0.000	0.000
97	A	185	THR	0	-0.020	-0.027	14.320	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	186	PRO	0	-0.030	0.010	10.129	0.053	0.053	0.000	0.000	0.000	0.000
99	A	187	THR	0	-0.039	-0.033	8.521	0.041	0.041	0.000	0.000	0.000	0.000
100	A	188	ILE	0	0.002	0.005	9.779	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	189	HIS	0	-0.073	-0.024	7.891	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	190	LEU	0	-0.001	-0.005	12.935	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	191	LYS	1	0.905	0.964	16.585	-0.054	-0.054	0.000	0.000	0.000	0.000
104	A	192	GLU	-1	-0.915	-0.964	18.948	0.139	0.139	0.000	0.000	0.000	0.000
105	A	193	GLU	-1	-0.913	-0.963	20.545	0.057	0.057	0.000	0.000	0.000	0.000
106	A	194	ASP	-1	-0.838	-0.927	23.546	0.049	0.049	0.000	0.000	0.000	0.000
107	A	195	GLN	0	-0.008	0.015	21.597	0.001	0.001	0.000	0.000	0.000	0.000
108	A	196	LYS	1	0.931	0.975	25.073	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	197	ILE	0	0.004	0.002	25.814	0.005	0.005	0.000	0.000	0.000	0.000
110	A	198	SER	0	-0.046	-0.006	27.419	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	199	LEU	0	-0.001	-0.018	28.985	0.000	0.000	0.000	0.000	0.000	0.000
112	A	200	ALA	0	-0.005	0.009	31.732	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	201	LEU	0	-0.017	-0.020	33.520	0.001	0.001	0.000	0.000	0.000	0.000
114	A	202	THR	0	0.006	-0.003	37.121	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	203	LEU	0	-0.010	-0.008	39.958	0.002	0.002	0.000	0.000	0.000	0.000
116	A	204	PRO	0	0.034	0.009	43.500	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	205	ASP	-1	-0.927	-0.963	46.641	0.001	0.001	0.000	0.000	0.000	0.000
118	A	206	ASN	0	-0.041	-0.015	43.172	0.000	0.000	0.000	0.000	0.000	0.000
119	A	207	LEU	0	0.050	0.023	45.504	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	208	PRO	0	0.011	-0.010	45.112	0.001	0.001	0.000	0.000	0.000	0.000
121	A	209	GLY	0	-0.024	0.002	46.126	0.001	0.001	0.000	0.000	0.000	0.000
122	A	210	ALA	0	0.005	-0.002	46.589	0.001	0.001	0.000	0.000	0.000	0.000
123	A	211	LEU	0	0.043	0.021	40.824	0.001	0.001	0.000	0.000	0.000	0.000
124	A	212	TYR	0	0.030	0.004	43.896	0.001	0.001	0.000	0.000	0.000	0.000
125	A	213	LYS	1	0.944	0.993	45.924	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	214	ALA	0	0.056	0.036	40.461	0.001	0.001	0.000	0.000	0.000	0.000
127	A	215	LEU	0	0.021	-0.002	40.244	0.002	0.002	0.000	0.000	0.000	0.000
128	A	216	SER	0	-0.029	-0.030	42.215	0.001	0.001	0.000	0.000	0.000	0.000
129	A	217	THR	0	-0.050	-0.017	40.573	0.001	0.001	0.000	0.000	0.000	0.000
130	A	218	PHE	0	0.000	-0.007	35.471	0.001	0.001	0.000	0.000	0.000	0.000
131	A	219	ALA	0	0.020	0.017	40.226	0.002	0.002	0.000	0.000	0.000	0.000
132	A	220	TRP	0	-0.108	-0.063	42.733	0.002	0.002	0.000	0.000	0.000	0.000
133	A	221	ARG	1	0.790	0.887	39.984	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	222	GLY	0	-0.011	-0.004	40.615	0.002	0.002	0.000	0.000	0.000	0.000
135	A	223	ILE	0	-0.058	-0.016	35.099	0.002	0.002	0.000	0.000	0.000	0.000
136	A	224	ASP	-1	-0.859	-0.918	35.875	0.026	0.026	0.000	0.000	0.000	0.000
137	A	225	LEU	0	-0.046	-0.042	34.995	0.001	0.001	0.000	0.000	0.000	0.000
138	A	226	THR	0	-0.050	-0.027	31.838	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	227	LYS	1	0.900	0.946	30.278	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	228	ILE	0	-0.023	-0.011	34.613	0.001	0.001	0.000	0.000	0.000	0.000
141	A	229	GLU	-1	-0.870	-0.922	34.559	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	230	SER	0	-0.087	-0.030	36.683	0.001	0.001	0.000	0.000	0.000	0.000
143	A	231	ARG	1	0.839	0.899	34.272	0.016	0.016	0.000	0.000	0.000	0.000
144	A	232	PRO	0	0.000	-0.009	37.756	0.001	0.001	0.000	0.000	0.000	0.000
145	A	233	LEU	0	0.006	0.006	38.580	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	234	LYS	1	0.841	0.928	36.213	0.021	0.021	0.000	0.000	0.000	0.000
147	A	235	THR	0	-0.009	-0.036	41.153	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	236	ILE	0	-0.021	-0.013	44.222	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	237	LEU	0	-0.012	-0.021	46.030	0.000	0.000	0.000	0.000	0.000	0.000
150	A	238	GLY	0	0.002	0.002	46.505	0.001	0.001	0.000	0.000	0.000	0.000
151	A	239	GLU	-1	-0.832	-0.856	44.405	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	240	TYR	0	-0.042	-0.035	40.734	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	241	PHE	0	-0.005	0.013	33.382	0.001	0.001	0.000	0.000	0.000	0.000
154	A	242	PHE	0	0.021	-0.021	37.576	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	243	ILE	0	-0.030	0.001	31.114	0.001	0.001	0.000	0.000	0.000	0.000
156	A	244	ILE	0	-0.014	-0.005	33.706	0.000	0.000	0.000	0.000	0.000	0.000
157	A	245	ASP	-1	-0.794	-0.885	29.688	0.016	0.016	0.000	0.000	0.000	0.000
158	A	246	PHE	0	-0.027	-0.033	31.005	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	247	GLU	-1	-0.855	-0.925	30.320	0.042	0.042	0.000	0.000	0.000	0.000
160	A	248	ASN	0	-0.070	-0.045	26.506	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	249	HIS	0	-0.006	0.008	28.955	0.005	0.005	0.000	0.000	0.000	0.000
162	A	250	ASN	0	-0.012	-0.015	31.037	0.005	0.005	0.000	0.000	0.000	0.000
163	A	251	GLU	-1	-0.815	-0.920	26.735	0.071	0.071	0.000	0.000	0.000	0.000
164	A	252	LYS	1	0.909	0.965	31.604	-0.048	-0.048	0.000	0.000	0.000	0.000
165	A	253	LEU	0	-0.026	-0.016	34.778	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	254	VAL	0	0.052	0.029	31.759	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	255	SER	0	-0.009	-0.005	33.984	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	256	PHE	0	-0.032	-0.021	35.358	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	257	ALA	0	0.043	0.035	37.064	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	258	LEU	0	-0.004	0.000	32.761	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	259	GLU	-1	-0.930	-0.960	37.467	0.027	0.027	0.000	0.000	0.000	0.000
172	A	260	GLU	-1	-0.789	-0.874	40.222	0.019	0.019	0.000	0.000	0.000	0.000
173	A	261	LEU	0	-0.025	-0.011	37.415	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	262	THR	0	0.014	0.000	39.483	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	263	SER	0	-0.123	-0.054	41.880	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	264	ILE	0	-0.060	-0.025	44.363	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	265	GLY	0	-0.031	-0.013	44.782	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	266	ILE	0	-0.088	-0.040	39.844	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	267	HIS	0	0.020	0.016	38.641	0.003	0.003	0.000	0.000	0.000	0.000
180	A	268	TYR	0	0.004	-0.011	32.858	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	269	LYS	1	0.828	0.912	28.936	0.008	0.008	0.000	0.000	0.000	0.000
182	A	270	ILE	0	0.010	-0.006	26.718	0.000	0.000	0.000	0.000	0.000	0.000
183	A	271	LEU	0	-0.021	-0.007	26.966	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	272	GLY	0	0.059	0.024	23.980	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	273	LYS	1	0.907	0.967	23.315	-0.056	-0.056	0.000	0.000	0.000	0.000
186	A	274	TYR	0	-0.004	0.017	20.862	0.005	0.005	0.000	0.000	0.000	0.000
187	A	275	ALA	0	0.074	0.048	19.292	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	276	VAL	0	-0.037	-0.031	20.552	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	277	TYR	0	0.016	-0.004	16.768	0.007	0.007	0.000	0.000	0.000	0.000
190	A	278	ARG	1	0.810	0.894	20.164	-0.056	-0.056	0.000	0.000	0.000	0.000
191	A	279	LEU	-1	-0.902	-0.953	18.607	0.046	0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )