FMO DATABASE

FMODB ID: VRY51

Calculation Name: 3CUQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CUQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q96H20

Base Structure: X-ray

Registration Date: 2023-03-14

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2408241.566942
FMO2-HF: Nuclear repulsion	2322061.956324
FMO2-HF: Total energy	-86179.610618
FMO2-MP2: Total energy	-86431.494752

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:34:ALA)

Summations of interaction energy for fragment #1(A:34:ALA)

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.
-0.94	1.293	0.438	-0.981	-1.689	0

Interaction energy analysis for fragmet #1(A:34:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.006

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	36	MET	0	0.057	0.028	3.882	-2.080	-0.780	-0.002	-0.577	-0.720	0.001
4	A	37	SER	0	0.002	0.001	2.570	-0.452	0.325	0.441	-0.387	-0.831	-0.001
5	A	38	LYS	1	0.947	0.974	4.493	1.118	1.274	-0.001	-0.017	-0.138	0.000
6	A	39	GLN	0	0.046	-0.006	6.197	0.296	0.296	0.000	0.000	0.000	0.000
7	A	40	LEU	0	-0.006	0.017	7.617	0.129	0.129	0.000	0.000	0.000	0.000
8	A	41	ASP	-1	-0.813	-0.907	8.300	-0.506	-0.506	0.000	0.000	0.000	0.000
9	A	42	MET	0	-0.062	-0.013	10.103	0.046	0.046	0.000	0.000	0.000	0.000
10	A	43	PHE	0	0.025	0.020	12.243	0.052	0.052	0.000	0.000	0.000	0.000
11	A	44	LYS	1	0.855	0.927	11.397	0.400	0.400	0.000	0.000	0.000	0.000
12	A	45	THR	0	0.019	0.013	14.337	0.037	0.037	0.000	0.000	0.000	0.000
13	A	46	ASN	0	-0.036	-0.019	16.541	0.027	0.027	0.000	0.000	0.000	0.000
14	A	47	LEU	0	0.004	0.004	17.902	0.022	0.022	0.000	0.000	0.000	0.000
15	A	48	GLU	-1	-0.892	-0.957	16.486	-0.204	-0.204	0.000	0.000	0.000	0.000
16	A	49	GLU	-1	-0.948	-0.965	20.543	-0.098	-0.098	0.000	0.000	0.000	0.000
17	A	50	PHE	0	-0.005	0.013	22.459	0.014	0.014	0.000	0.000	0.000	0.000
18	A	51	ALA	0	0.043	0.018	23.400	0.011	0.011	0.000	0.000	0.000	0.000
19	A	52	SER	0	-0.101	-0.066	24.801	0.010	0.010	0.000	0.000	0.000	0.000
20	A	53	LYS	1	0.951	0.974	26.689	0.069	0.069	0.000	0.000	0.000	0.000
21	A	54	HIS	0	-0.020	-0.025	27.347	0.009	0.009	0.000	0.000	0.000	0.000
22	A	55	LYS	1	0.923	0.970	28.412	0.067	0.067	0.000	0.000	0.000	0.000
23	A	56	GLN	0	-0.052	-0.029	29.622	0.000	0.000	0.000	0.000	0.000	0.000
24	A	57	GLU	-1	-0.775	-0.872	32.988	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	58	ILE	0	0.028	0.017	28.270	0.004	0.004	0.000	0.000	0.000	0.000
26	A	59	ARG	1	0.909	0.941	28.709	0.050	0.050	0.000	0.000	0.000	0.000
27	A	60	LYS	1	0.858	0.931	34.523	0.031	0.031	0.000	0.000	0.000	0.000
28	A	61	ASN	0	-0.042	-0.023	36.111	0.004	0.004	0.000	0.000	0.000	0.000
29	A	62	PRO	0	0.092	0.049	36.600	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	63	GLU	-1	-0.863	-0.937	36.458	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	64	PHE	0	-0.047	-0.030	30.339	0.001	0.001	0.000	0.000	0.000	0.000
32	A	65	ARG	1	0.750	0.852	31.949	0.015	0.015	0.000	0.000	0.000	0.000
33	A	66	VAL	0	0.035	0.033	31.565	0.001	0.001	0.000	0.000	0.000	0.000
34	A	67	GLN	0	-0.017	-0.009	32.029	0.004	0.004	0.000	0.000	0.000	0.000
35	A	68	PHE	0	-0.008	-0.007	24.391	0.002	0.002	0.000	0.000	0.000	0.000
36	A	69	GLN	0	0.018	0.014	27.347	0.005	0.005	0.000	0.000	0.000	0.000
37	A	70	ASP	-1	-0.802	-0.884	27.868	0.021	0.021	0.000	0.000	0.000	0.000
38	A	71	MET	0	-0.036	-0.014	26.952	0.005	0.005	0.000	0.000	0.000	0.000
39	A	72	CYS	0	-0.082	-0.036	23.889	0.003	0.003	0.000	0.000	0.000	0.000
40	A	73	ALA	0	0.030	0.006	23.870	0.010	0.010	0.000	0.000	0.000	0.000
41	A	74	THR	0	-0.063	-0.033	25.789	0.010	0.010	0.000	0.000	0.000	0.000
42	A	75	ILE	0	-0.074	-0.033	20.226	0.007	0.007	0.000	0.000	0.000	0.000
43	A	76	GLY	0	-0.005	0.018	21.070	0.014	0.014	0.000	0.000	0.000	0.000
44	A	77	VAL	0	-0.078	-0.045	18.261	0.010	0.010	0.000	0.000	0.000	0.000
45	A	78	ASP	-1	-0.727	-0.863	21.085	0.023	0.023	0.000	0.000	0.000	0.000
46	A	79	PRO	0	-0.046	-0.030	22.007	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	80	LEU	0	0.003	0.002	23.375	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	81	ALA	0	-0.004	0.024	21.084	0.001	0.001	0.000	0.000	0.000	0.000
49	A	82	SER	0	-0.023	-0.024	20.069	0.000	0.000	0.000	0.000	0.000	0.000
50	A	83	GLY	0	0.069	0.045	21.876	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	84	LYS	1	0.917	0.972	13.815	0.080	0.080	0.000	0.000	0.000	0.000
52	A	85	GLY	0	0.043	0.010	17.249	0.004	0.004	0.000	0.000	0.000	0.000
53	A	86	PHE	0	-0.007	-0.013	11.859	0.000	0.000	0.000	0.000	0.000	0.000
54	A	87	TRP	0	0.077	0.034	18.176	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	88	SER	0	0.019	0.019	21.567	0.003	0.003	0.000	0.000	0.000	0.000
56	A	89	GLU	-1	-0.927	-0.967	17.438	-0.125	-0.125	0.000	0.000	0.000	0.000
57	A	90	MET	0	0.006	0.006	17.587	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	91	LEU	0	-0.016	-0.006	22.473	0.004	0.004	0.000	0.000	0.000	0.000
59	A	92	GLY	0	-0.025	0.005	25.274	0.005	0.005	0.000	0.000	0.000	0.000
60	A	93	VAL	0	-0.032	-0.022	25.617	0.005	0.005	0.000	0.000	0.000	0.000
61	A	94	GLY	0	0.063	0.027	26.335	0.006	0.006	0.000	0.000	0.000	0.000
62	A	95	ASP	-1	-0.899	-0.957	26.875	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	96	PHE	0	-0.048	-0.014	29.551	0.002	0.002	0.000	0.000	0.000	0.000
64	A	97	TYR	0	-0.020	-0.043	29.943	0.003	0.003	0.000	0.000	0.000	0.000
65	A	98	TYR	0	-0.079	-0.058	25.311	0.001	0.001	0.000	0.000	0.000	0.000
66	A	99	GLU	-1	-0.829	-0.887	31.667	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	100	LEU	0	0.016	0.011	34.700	0.002	0.002	0.000	0.000	0.000	0.000
68	A	101	GLY	0	-0.006	-0.012	34.864	0.002	0.002	0.000	0.000	0.000	0.000
69	A	102	VAL	0	-0.006	0.001	35.104	0.002	0.002	0.000	0.000	0.000	0.000
70	A	103	GLN	0	0.058	0.026	37.644	0.002	0.002	0.000	0.000	0.000	0.000
71	A	104	ILE	0	-0.038	-0.019	37.934	0.001	0.001	0.000	0.000	0.000	0.000
72	A	105	ILE	0	-0.017	0.000	36.919	0.002	0.002	0.000	0.000	0.000	0.000
73	A	106	GLU	-1	-0.867	-0.938	41.158	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	107	VAL	0	-0.016	-0.007	43.726	0.000	0.000	0.000	0.000	0.000	0.000
75	A	108	CYS	0	-0.063	-0.039	43.516	0.001	0.001	0.000	0.000	0.000	0.000
76	A	109	LEU	0	-0.038	-0.022	43.160	0.001	0.001	0.000	0.000	0.000	0.000
77	A	110	ALA	0	0.041	0.035	46.747	0.000	0.000	0.000	0.000	0.000	0.000
78	A	111	LEU	0	-0.017	-0.022	48.717	0.000	0.000	0.000	0.000	0.000	0.000
79	A	112	LYS	1	0.917	0.967	47.637	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	113	HIS	0	-0.058	-0.027	50.769	0.000	0.000	0.000	0.000	0.000	0.000
81	A	114	ARG	1	0.802	0.908	54.105	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	115	ASN	0	0.044	0.012	50.264	0.001	0.001	0.000	0.000	0.000	0.000
83	A	116	GLY	0	0.043	0.026	52.708	0.001	0.001	0.000	0.000	0.000	0.000
84	A	117	GLY	0	0.011	-0.004	48.474	0.001	0.001	0.000	0.000	0.000	0.000
85	A	118	LEU	0	-0.039	0.002	47.294	0.001	0.001	0.000	0.000	0.000	0.000
86	A	119	ILE	0	0.013	0.015	46.041	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	120	THR	0	0.061	0.033	47.676	0.001	0.001	0.000	0.000	0.000	0.000
88	A	121	LEU	0	-0.015	-0.022	42.494	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	122	GLU	-1	-0.944	-0.966	46.076	0.001	0.001	0.000	0.000	0.000	0.000
90	A	123	GLU	-1	-0.812	-0.920	48.816	0.002	0.002	0.000	0.000	0.000	0.000
91	A	124	LEU	0	-0.001	-0.001	42.114	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	125	HIS	0	-0.045	-0.047	43.380	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	126	GLN	0	-0.036	-0.021	45.622	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	127	GLN	0	0.013	-0.021	48.289	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	128	VAL	0	0.012	0.013	41.498	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	129	LEU	0	-0.078	-0.029	43.593	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	130	LYS	1	0.825	0.902	45.857	0.003	0.003	0.000	0.000	0.000	0.000
98	A	131	GLY	0	0.028	0.026	45.695	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	132	ARG	1	0.797	0.888	36.448	0.014	0.014	0.000	0.000	0.000	0.000
100	A	133	GLY	0	0.030	0.024	43.975	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	134	LYS	1	0.885	0.923	45.393	0.023	0.023	0.000	0.000	0.000	0.000
102	A	135	PHE	0	-0.061	-0.026	40.222	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	136	ALA	0	0.045	0.048	43.134	0.001	0.001	0.000	0.000	0.000	0.000
104	A	137	GLN	0	-0.045	-0.040	43.760	0.000	0.000	0.000	0.000	0.000	0.000
105	A	138	ASP	-1	-0.850	-0.913	38.571	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	139	VAL	0	0.049	0.039	38.766	0.000	0.000	0.000	0.000	0.000	0.000
107	A	140	SER	0	-0.007	-0.023	38.843	0.001	0.001	0.000	0.000	0.000	0.000
108	A	141	GLN	0	0.082	0.010	40.540	0.000	0.000	0.000	0.000	0.000	0.000
109	A	142	ASP	-1	-0.817	-0.897	36.047	0.009	0.009	0.000	0.000	0.000	0.000
110	A	143	ASP	-1	-0.787	-0.841	35.716	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	144	LEU	0	0.068	0.037	36.169	0.000	0.000	0.000	0.000	0.000	0.000
112	A	145	ILE	0	0.000	0.008	36.630	0.002	0.002	0.000	0.000	0.000	0.000
113	A	146	ARG	1	0.730	0.826	31.286	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	147	ALA	0	0.035	0.028	32.968	0.002	0.002	0.000	0.000	0.000	0.000
115	A	148	ILE	0	-0.003	-0.005	34.343	0.002	0.002	0.000	0.000	0.000	0.000
116	A	149	LYS	1	0.909	0.946	32.562	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	150	LYS	1	0.829	0.900	26.085	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	151	LEU	0	0.008	0.015	31.469	0.003	0.003	0.000	0.000	0.000	0.000
119	A	152	LYS	1	0.881	0.938	33.828	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	153	ALA	0	-0.039	-0.010	29.141	0.004	0.004	0.000	0.000	0.000	0.000
121	A	154	LEU	0	-0.033	-0.013	31.185	0.002	0.002	0.000	0.000	0.000	0.000
122	A	155	GLY	0	-0.004	0.013	33.452	0.000	0.000	0.000	0.000	0.000	0.000
123	A	156	THR	0	-0.067	-0.056	35.404	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	157	GLY	0	0.046	0.024	39.021	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	158	PHE	0	0.078	0.047	38.012	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	159	GLY	0	-0.076	-0.045	39.165	0.004	0.004	0.000	0.000	0.000	0.000
127	A	160	ILE	0	-0.016	-0.001	37.907	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	161	ILE	0	0.019	0.014	42.024	0.002	0.002	0.000	0.000	0.000	0.000
129	A	162	PRO	0	-0.006	-0.006	43.447	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	163	VAL	0	0.004	0.013	46.106	0.001	0.001	0.000	0.000	0.000	0.000
131	A	164	GLY	0	0.025	0.024	49.534	0.000	0.000	0.000	0.000	0.000	0.000
132	A	165	GLY	0	-0.037	-0.014	50.425	0.000	0.000	0.000	0.000	0.000	0.000
133	A	166	THR	0	-0.043	-0.019	47.496	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	167	TYR	0	-0.016	-0.014	42.292	0.002	0.002	0.000	0.000	0.000	0.000
135	A	168	LEU	0	0.046	0.027	46.207	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	169	ILE	0	-0.040	-0.024	42.067	0.002	0.002	0.000	0.000	0.000	0.000
137	A	170	GLN	0	0.026	0.016	43.727	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	171	SER	0	-0.031	-0.035	42.804	0.000	0.000	0.000	0.000	0.000	0.000
139	A	172	VAL	0	0.023	0.021	43.952	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	173	PRO	0	-0.047	-0.033	42.951	0.001	0.001	0.000	0.000	0.000	0.000
141	A	174	ALA	0	0.028	0.024	44.822	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	175	GLU	-1	-0.925	-0.961	45.378	0.026	0.026	0.000	0.000	0.000	0.000
143	A	176	LEU	0	-0.030	-0.016	42.837	0.000	0.000	0.000	0.000	0.000	0.000
144	A	177	ASN	0	0.034	0.011	46.344	0.001	0.001	0.000	0.000	0.000	0.000
145	A	178	MET	0	0.033	0.008	47.924	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	179	ASP	-1	-0.810	-0.879	49.535	0.022	0.022	0.000	0.000	0.000	0.000
147	A	180	HIS	0	0.029	0.016	50.624	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	181	THR	0	0.022	0.010	47.435	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	182	VAL	0	-0.014	-0.007	50.258	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	183	VAL	0	0.002	0.000	52.996	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	184	LEU	0	-0.018	-0.003	49.966	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	185	GLN	0	-0.073	-0.052	48.526	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	186	LEU	0	-0.043	-0.005	53.206	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	187	ALA	0	0.022	0.007	56.131	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	188	GLU	-1	-0.851	-0.945	52.420	0.010	0.010	0.000	0.000	0.000	0.000
156	A	189	LYS	1	0.843	0.920	55.523	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	190	ASN	0	-0.033	-0.020	58.386	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	191	GLY	0	0.005	0.015	58.655	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	192	TYR	0	-0.035	-0.022	59.691	0.000	0.000	0.000	0.000	0.000	0.000
160	A	193	VAL	0	0.013	0.014	59.801	0.000	0.000	0.000	0.000	0.000	0.000
161	A	194	THR	0	-0.018	-0.047	62.039	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	195	VAL	0	0.042	0.010	64.553	0.001	0.001	0.000	0.000	0.000	0.000
163	A	196	SER	0	-0.029	-0.052	65.685	0.001	0.001	0.000	0.000	0.000	0.000
164	A	197	GLU	-1	-0.850	-0.921	62.745	0.011	0.011	0.000	0.000	0.000	0.000
165	A	198	ILE	0	0.037	0.031	59.789	0.001	0.001	0.000	0.000	0.000	0.000
166	A	199	LYN	0	-0.044	-0.010	62.224	0.001	0.001	0.000	0.000	0.000	0.000
167	A	200	ALA	0	-0.005	-0.002	64.587	0.001	0.001	0.000	0.000	0.000	0.000
168	A	201	SER	0	-0.047	-0.032	60.869	0.000	0.000	0.000	0.000	0.000	0.000
169	A	202	LEU	0	-0.027	-0.017	56.773	0.000	0.000	0.000	0.000	0.000	0.000
170	A	203	LYS	1	0.812	0.914	60.127	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	204	TRP	0	-0.016	-0.007	55.610	0.001	0.001	0.000	0.000	0.000	0.000
172	A	205	GLU	-1	-0.860	-0.941	62.415	0.016	0.016	0.000	0.000	0.000	0.000
173	A	206	THR	0	0.015	0.001	63.962	0.000	0.000	0.000	0.000	0.000	0.000
174	A	207	GLU	-1	-0.814	-0.897	63.517	0.015	0.015	0.000	0.000	0.000	0.000
175	A	208	ARG	1	0.838	0.900	55.263	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	209	ALA	0	0.012	-0.002	60.100	0.000	0.000	0.000	0.000	0.000	0.000
177	A	210	ARG	1	0.791	0.882	61.507	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	211	GLN	0	0.015	0.001	59.078	0.000	0.000	0.000	0.000	0.000	0.000
179	A	212	VAL	0	-0.012	0.004	55.529	0.000	0.000	0.000	0.000	0.000	0.000
180	A	213	LEU	0	-0.008	0.000	57.655	0.000	0.000	0.000	0.000	0.000	0.000
181	A	214	GLU	-1	-0.872	-0.928	60.138	0.014	0.014	0.000	0.000	0.000	0.000
182	A	215	HIS	0	-0.050	-0.024	52.174	0.000	0.000	0.000	0.000	0.000	0.000
183	A	216	LEU	0	0.005	-0.007	54.246	0.000	0.000	0.000	0.000	0.000	0.000
184	A	217	LEU	0	-0.046	-0.013	56.759	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	218	LYS	1	0.804	0.898	55.146	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	219	GLU	-1	-0.861	-0.929	52.211	0.017	0.017	0.000	0.000	0.000	0.000
187	A	220	GLY	0	0.001	0.007	54.030	0.000	0.000	0.000	0.000	0.000	0.000
188	A	221	LEU	0	-0.035	-0.015	50.948	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	222	ALA	0	-0.023	-0.016	55.064	0.000	0.000	0.000	0.000	0.000	0.000
190	A	223	TRP	0	0.001	0.003	58.658	0.000	0.000	0.000	0.000	0.000	0.000
191	A	224	LEU	0	-0.023	-0.011	62.163	0.000	0.000	0.000	0.000	0.000	0.000
192	A	225	ASP	-1	-0.794	-0.894	65.471	0.006	0.006	0.000	0.000	0.000	0.000
193	A	226	LEU	0	-0.035	-0.028	68.332	0.000	0.000	0.000	0.000	0.000	0.000
194	A	227	GLN	0	-0.047	-0.030	71.659	0.000	0.000	0.000	0.000	0.000	0.000
195	A	228	ALA	0	0.006	0.030	69.655	0.000	0.000	0.000	0.000	0.000	0.000
196	A	229	PRO	0	-0.011	-0.019	71.553	0.000	0.000	0.000	0.000	0.000	0.000
197	A	230	GLY	0	-0.026	-0.005	72.186	0.000	0.000	0.000	0.000	0.000	0.000
198	A	231	GLU	-1	-0.787	-0.856	68.609	0.011	0.011	0.000	0.000	0.000	0.000
199	A	232	ALA	0	0.012	0.018	68.926	0.000	0.000	0.000	0.000	0.000	0.000
200	A	233	HIS	1	0.861	0.941	66.090	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	234	TYR	0	0.018	0.001	61.748	0.000	0.000	0.000	0.000	0.000	0.000
202	A	235	TRP	0	0.002	-0.018	61.589	0.000	0.000	0.000	0.000	0.000	0.000
203	A	236	LEU	0	0.015	0.005	54.896	0.000	0.000	0.000	0.000	0.000	0.000
204	A	237	PRO	0	-0.017	0.005	56.620	0.000	0.000	0.000	0.000	0.000	0.000
205	A	238	ALA	0	0.011	0.012	51.965	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	239	LEU	0	-0.076	-0.030	53.122	0.000	0.000	0.000	0.000	0.000	0.000
207	A	240	PHE	0	-0.016	-0.010	55.888	0.000	0.000	0.000	0.000	0.000	0.000
208	A	241	THR	0	0.014	0.004	56.500	0.000	0.000	0.000	0.000	0.000	0.000
209	A	242	ASP	-1	-0.796	-0.878	57.884	0.000	0.000	0.000	0.000	0.000	0.000
210	A	243	LEU	0	-0.034	-0.025	55.606	0.000	0.000	0.000	0.000	0.000	0.000
211	A	244	TYR	0	-0.024	-0.017	57.441	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	245	SER	0	-0.029	-0.023	57.190	0.000	0.000	0.000	0.000	0.000	0.000
213	A	246	GLN	0	0.044	0.045	51.030	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	247	GLU	-1	-0.886	-0.946	53.356	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	248	ILE	0	-0.076	-0.030	55.201	0.001	0.001	0.000	0.000	0.000	0.000
216	A	249	THR	0	-0.037	-0.009	51.900	0.000	0.000	0.000	0.000	0.000	0.000
217	A	250	ALA	0	0.005	-0.003	50.056	0.000	0.000	0.000	0.000	0.000	0.000
218	A	251	GLU	-1	-0.927	-0.961	49.166	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	252	GLU	-1	-1.008	-1.008	43.856	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:ALA)