FMO DATABASE

FMODB ID: VKQ71

Calculation Name: 3CDL-A-Xray372

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: 3CDL

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: Q87Z81

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2168206.801643
FMO2-HF: Nuclear repulsion	2089636.603419
FMO2-HF: Total energy	-78570.198224
FMO2-MP2: Total energy	-78801.032005

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-0.451	3.459	-0.036	-1.676	-2.199	-0.002

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.009

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	5	ASP	-1	-0.907	-0.916	3.831	0.197	3.564	-0.035	-1.610	-1.722	-0.002
4	A	6	GLN	0	0.005	-0.009	4.541	-0.936	-0.710	-0.001	-0.010	-0.215	0.000
5	A	7	LYS	1	0.924	0.963	4.017	0.484	0.801	0.000	-0.056	-0.262	0.000
6	A	8	ARG	1	1.036	1.037	7.485	-0.577	-0.577	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.747	-0.857	9.902	0.269	0.269	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.005	-0.001	10.182	-0.093	-0.093	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.053	-0.032	10.764	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.001	0.005	13.465	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	13	GLN	0	0.018	-0.003	15.149	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.022	0.005	15.869	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.007	-0.010	17.531	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.004	0.000	19.373	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.006	0.003	20.656	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.834	-0.913	20.945	0.006	0.006	0.000	0.000	0.000	0.000
17	A	19	PHE	0	-0.058	-0.042	21.680	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.001	0.005	24.952	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.914	-0.937	26.030	0.034	0.034	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.866	0.924	26.208	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.071	0.038	28.610	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	24	PHE	0	0.005	-0.001	23.943	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.864	-0.943	26.322	0.036	0.036	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.007	0.012	28.058	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.041	-0.018	22.615	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	28	SER	0	0.008	-0.002	23.297	0.005	0.005	0.000	0.000	0.000	0.000
27	A	29	MET	0	0.067	0.015	17.028	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.926	-0.992	17.860	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.887	0.967	18.919	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.021	0.005	16.168	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.032	-0.023	14.601	0.001	0.001	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.015	0.003	14.611	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.878	0.939	16.584	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.005	-0.006	12.734	0.009	0.009	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.967	-0.960	11.999	-0.133	-0.133	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.071	-0.036	8.484	-0.091	-0.091	0.000	0.000	0.000	0.000
37	A	39	SER	0	0.042	0.007	10.564	0.056	0.056	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.999	0.993	12.310	0.058	0.058	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.945	0.963	12.407	0.144	0.144	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.013	-0.007	7.244	0.006	0.006	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.065	0.047	9.907	0.045	0.045	0.000	0.000	0.000	0.000
42	A	44	TYR	0	-0.051	-0.038	12.584	0.035	0.035	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.043	-0.017	8.559	0.068	0.068	0.000	0.000	0.000	0.000
44	A	46	HIS	0	0.005	0.019	7.000	0.019	0.019	0.000	0.000	0.000	0.000
45	A	47	PHE	0	0.031	0.014	12.047	0.039	0.039	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.015	-0.002	15.466	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.027	-0.018	17.359	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.894	0.921	19.855	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.774	-0.878	21.888	0.076	0.076	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.940	-0.973	17.130	0.227	0.227	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.029	-0.015	17.488	0.016	0.016	0.000	0.000	0.000	0.000
52	A	54	PHE	0	0.013	0.004	20.507	0.009	0.009	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.016	0.011	22.162	0.002	0.002	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.870	-0.944	17.328	0.286	0.286	0.000	0.000	0.000	0.000
55	A	57	MET	0	-0.021	-0.014	19.289	0.003	0.003	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.018	-0.001	23.093	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	59	GLN	0	-0.001	0.016	20.516	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.814	0.896	15.972	-0.288	-0.288	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.014	-0.002	23.096	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	62	TRP	0	-0.038	-0.038	26.283	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	63	ASN	0	-0.030	-0.016	22.155	0.011	0.011	0.000	0.000	0.000	0.000
62	A	64	CYS	0	-0.001	0.021	25.669	0.000	0.000	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.061	-0.020	28.087	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	66	PRO	0	-0.042	-0.017	28.223	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.008	0.004	25.688	0.006	0.006	0.000	0.000	0.000	0.000
66	A	68	GLN	0	0.001	-0.029	27.900	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.025	-0.016	31.069	0.002	0.002	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.856	-0.912	33.915	0.074	0.074	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.061	-0.045	35.932	0.003	0.003	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.010	0.010	38.740	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.092	-0.099	40.791	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.968	0.978	43.659	-0.062	-0.062	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.043	0.023	46.844	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.021	-0.016	50.009	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.001	0.029	48.104	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.043	-0.062	51.344	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.045	0.015	50.181	0.003	0.003	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.957	0.957	49.106	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.756	-0.828	48.082	0.048	0.048	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.011	-0.001	45.057	0.005	0.005	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.007	0.007	44.135	0.003	0.003	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.023	0.001	45.112	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.945	-0.968	40.478	0.072	0.072	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.014	-0.006	40.217	0.004	0.004	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.031	-0.015	40.024	0.003	0.003	0.000	0.000	0.000	0.000
86	A	88	TRP	0	0.036	0.016	40.478	0.002	0.002	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.025	-0.009	36.966	0.002	0.002	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.893	0.947	34.224	-0.078	-0.078	0.000	0.000	0.000	0.000
89	A	91	MET	0	-0.001	-0.004	36.943	0.001	0.001	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.936	0.966	35.024	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.001	0.009	31.601	0.003	0.003	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.041	-0.020	33.315	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.039	-0.012	36.022	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.877	-0.932	29.533	0.092	0.092	0.000	0.000	0.000	0.000
95	A	97	SER	0	0.015	-0.008	30.489	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	SER	0	0.067	0.046	26.027	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.001	0.005	27.656	0.002	0.002	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.023	-0.027	29.445	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.872	-0.924	27.847	0.060	0.060	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.030	-0.017	23.606	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.017	-0.030	27.502	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.875	0.953	30.880	-0.055	-0.055	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.021	0.004	25.679	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.004	-0.004	27.596	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.024	-0.014	29.870	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.020	0.005	32.569	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.000	-0.011	29.151	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.009	0.004	31.177	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.048	-0.013	33.864	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	112	HIS	0	-0.077	-0.039	32.565	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	113	SER	0	0.024	0.027	31.941	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	114	PRO	0	0.037	0.004	34.262	0.004	0.004	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.934	-0.968	30.937	0.045	0.045	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.824	0.893	28.177	-0.054	-0.054	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.003	-0.013	32.309	0.006	0.006	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.075	-0.031	35.005	0.003	0.003	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.008	0.018	30.301	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	TRP	0	-0.042	-0.010	26.276	0.008	0.008	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.007	-0.016	32.716	0.001	0.001	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.051	0.036	34.925	0.004	0.004	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.809	0.923	31.111	-0.089	-0.089	0.000	0.000	0.000	0.000
122	A	124	ILE	0	0.011	-0.007	36.740	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.013	-0.045	36.284	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.663	-0.815	31.330	0.087	0.087	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.739	0.860	32.289	-0.066	-0.066	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.905	-0.952	34.360	0.058	0.058	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.861	-0.938	36.626	0.073	0.073	0.000	0.000	0.000	0.000
128	A	130	THR	0	0.025	0.026	36.090	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	131	PHE	0	0.007	-0.012	38.307	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.013	0.009	41.380	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.019	-0.007	40.767	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	134	TRP	0	0.023	0.014	42.446	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.003	0.010	44.042	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.949	0.970	43.013	-0.062	-0.062	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.004	0.000	45.510	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.064	0.032	47.539	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	139	GLN	0	-0.105	-0.051	50.025	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.856	0.932	49.411	-0.049	-0.049	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.805	-0.867	51.227	0.044	0.044	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.012	0.023	53.144	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.850	0.919	51.817	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.023	0.000	50.127	0.000	0.000	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.899	0.945	54.365	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.024	-0.005	54.483	0.002	0.002	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.011	0.003	51.103	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.833	-0.922	47.712	0.049	0.049	0.000	0.000	0.000	0.000
147	A	149	PRO	0	0.011	-0.005	45.704	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.033	0.016	44.245	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	PHE	0	-0.024	-0.003	45.229	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.030	0.012	48.001	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.016	0.001	42.963	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.004	0.007	43.807	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	GLN	0	0.027	0.019	44.841	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	MET	0	0.009	0.024	44.993	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	HIS	1	0.864	0.925	38.881	-0.063	-0.063	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.008	0.018	43.259	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.028	0.029	45.334	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	LEU	0	0.026	0.023	41.715	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.923	0.939	38.455	-0.060	-0.060	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.071	-0.046	42.017	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	PHE	0	-0.005	0.006	44.429	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.022	0.000	40.499	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	PHE	0	-0.014	0.004	34.510	0.004	0.004	0.000	0.000	0.000	0.000
164	A	166	TRP	0	0.051	0.003	38.549	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	PRO	0	0.044	0.037	40.550	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	GLN	0	-0.039	-0.024	37.240	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	VAL	0	0.000	-0.003	34.666	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	THR	0	-0.086	-0.065	36.620	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	PHE	0	0.003	0.004	39.269	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	ASN	0	-0.016	-0.001	35.233	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.011	0.012	38.575	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.030	0.009	39.842	0.002	0.002	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.009	0.012	35.726	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.020	0.011	39.917	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	177	THR	0	0.030	0.003	41.876	0.002	0.002	0.000	0.000	0.000	0.000
176	A	178	PRO	0	0.056	0.005	42.616	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	GLN	0	0.048	0.017	44.401	0.002	0.002	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.843	-0.911	46.127	0.034	0.034	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.069	-0.037	40.335	0.002	0.002	0.000	0.000	0.000	0.000
180	A	182	SER	0	0.023	-0.010	44.698	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	ASN	0	0.018	0.023	46.968	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.036	-0.009	45.206	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.008	-0.009	43.698	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.890	-0.946	46.890	0.041	0.041	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.033	-0.015	50.503	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.030	0.010	47.821	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.014	0.000	48.402	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.020	-0.001	50.622	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	MET	0	-0.032	-0.005	52.777	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	PHE	0	0.006	-0.008	49.559	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.038	-0.018	51.145	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.018	0.018	54.281	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.048	-0.011	55.412	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	196	TYR	0	-0.004	-0.041	52.180	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.949	-0.968	55.225	0.038	0.038	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.087	-0.050	56.206	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.009	0.004	58.268	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:3:LEU)