FMO DATABASE

FMODB ID: V5RL1

Calculation Name: 3Q0X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3Q0X

Chain ID: A

ChEMBL ID:

UniProt ID: A9CQL4

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	206
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2067949.065772
FMO2-HF: Nuclear repulsion	1985998.619685
FMO2-HF: Total energy	-81950.446087
FMO2-MP2: Total energy	-82192.383187

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:16:PHE)

Summations of interaction energy for fragment #1(A:16:PHE)

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.
-27.161	-9.065	13.477	-8.95	-22.623	-0.03

Interaction energy analysis for fragmet #1(A:16:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.018

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	18	LEU	0	0.027	0.006	2.473	-1.365	1.851	1.627	-1.300	-3.544	0.008
4	A	19	SER	0	-0.054	-0.018	5.041	-0.463	-0.216	-0.001	-0.025	-0.222	0.000
5	A	20	THR	0	-0.049	-0.044	6.953	-0.085	-0.085	0.000	0.000	0.000	0.000
6	A	21	ALA	0	-0.050	-0.001	3.516	-0.778	-0.181	0.042	-0.178	-0.461	0.001
7	A	22	THR	0	0.024	0.014	4.399	-0.183	-0.068	-0.001	-0.009	-0.104	0.000
8	A	23	THR	0	-0.033	-0.020	5.583	-0.227	-0.227	0.000	0.000	0.000	0.000
9	A	24	LEU	0	-0.032	-0.018	7.402	0.039	0.039	0.000	0.000	0.000	0.000
10	A	25	PHE	0	0.046	0.012	9.498	0.045	0.045	0.000	0.000	0.000	0.000
11	A	26	TRP	0	0.002	-0.022	10.266	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	27	ARG	1	0.956	0.992	12.706	0.114	0.114	0.000	0.000	0.000	0.000
13	A	28	PRO	0	-0.006	0.003	15.812	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	29	VAL	0	-0.010	0.004	17.024	0.003	0.003	0.000	0.000	0.000	0.000
15	A	30	PRO	0	0.058	0.048	19.638	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	31	VAL	0	-0.062	-0.042	18.714	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	32	HIS	0	-0.007	-0.002	22.160	0.005	0.005	0.000	0.000	0.000	0.000
18	A	33	VAL	0	-0.026	-0.018	21.975	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	34	LYS	1	0.843	0.895	24.004	0.076	0.076	0.000	0.000	0.000	0.000
20	A	35	GLN	0	0.035	0.022	24.481	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	36	GLN	0	-0.017	-0.009	26.431	0.006	0.006	0.000	0.000	0.000	0.000
22	A	37	ASP	-1	-0.920	-0.966	28.714	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	38	ARG	1	0.834	0.935	23.823	0.087	0.087	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.892	-0.940	30.681	-0.055	-0.055	0.000	0.000	0.000	0.000
25	A	40	ASP	-1	-0.842	-0.897	28.782	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	41	VAL	0	-0.026	-0.024	26.014	0.003	0.003	0.000	0.000	0.000	0.000
27	A	42	LEU	0	-0.041	-0.006	25.348	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	43	GLU	-1	-0.886	-0.954	22.640	-0.088	-0.088	0.000	0.000	0.000	0.000
29	A	44	GLU	-1	-0.865	-0.942	21.105	-0.088	-0.088	0.000	0.000	0.000	0.000
30	A	45	LEU	0	-0.034	-0.019	16.965	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	46	THR	0	-0.045	-0.025	12.815	0.001	0.001	0.000	0.000	0.000	0.000
32	A	47	PHE	0	0.020	0.012	12.316	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	48	ARG	1	0.801	0.872	7.517	0.174	0.174	0.000	0.000	0.000	0.000
34	A	49	ILE	0	-0.012	0.001	7.303	0.033	0.033	0.000	0.000	0.000	0.000
35	A	50	LEU	0	0.014	0.009	2.718	-1.006	-0.097	0.215	-0.204	-0.920	-0.001
36	A	51	THR	0	0.001	-0.007	3.293	-0.753	0.231	0.080	-0.292	-0.772	-0.002
37	A	52	GLY	0	0.039	0.008	2.290	-0.186	0.371	2.134	-0.796	-1.895	-0.002
38	A	53	VAL	0	0.022	0.020	2.872	0.170	-0.446	0.243	1.493	-1.120	-0.002
39	A	54	ALA	0	0.044	0.035	2.169	-4.136	-1.934	4.705	-3.578	-3.328	-0.027
40	A	55	LYS	1	0.852	0.925	3.201	-4.881	-3.839	0.093	-0.192	-0.942	0.006
41	A	56	GLN	0	0.026	-0.002	4.139	0.778	1.167	0.004	-0.058	-0.336	0.000
42	A	57	ASN	0	0.057	0.028	6.622	-0.604	-0.604	0.000	0.000	0.000	0.000
43	A	58	HIS	0	0.023	0.011	6.902	-0.305	-0.305	0.000	0.000	0.000	0.000
44	A	59	ASN	0	-0.039	-0.026	8.460	-0.260	-0.260	0.000	0.000	0.000	0.000
45	A	60	LEU	0	-0.022	0.010	6.571	-0.093	-0.093	0.000	0.000	0.000	0.000
46	A	61	ARG	1	0.939	0.980	5.073	0.624	0.624	0.000	0.000	0.000	0.000
47	A	62	ILE	0	-0.025	-0.013	2.263	-2.471	-0.318	3.057	-1.204	-4.006	0.004
48	A	63	LEU	0	-0.013	-0.001	2.943	-2.473	-1.023	0.282	-0.803	-0.929	-0.008
49	A	64	ARG	1	0.849	0.916	2.970	-1.487	0.793	0.610	-0.715	-2.175	0.005
50	A	65	ILE	0	0.003	0.001	5.137	-0.562	-0.473	-0.001	-0.007	-0.080	0.000
51	A	66	HIS	0	-0.024	-0.020	4.548	-0.060	0.061	-0.001	-0.002	-0.119	0.000
52	A	67	ILE	0	0.028	0.024	9.005	0.000	0.000	0.000	0.000	0.000	0.000
53	A	68	SER	0	0.019	-0.007	12.715	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	69	SER	0	0.045	0.021	14.444	0.010	0.010	0.000	0.000	0.000	0.000
55	A	70	ASP	-1	-0.889	-0.942	17.565	-0.116	-0.116	0.000	0.000	0.000	0.000
56	A	71	SER	0	-0.048	-0.022	19.386	0.008	0.008	0.000	0.000	0.000	0.000
57	A	72	ASP	-1	-0.829	-0.918	20.589	-0.104	-0.104	0.000	0.000	0.000	0.000
58	A	73	LEU	0	-0.011	-0.017	18.017	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	74	PHE	0	-0.040	-0.030	17.221	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	75	PHE	0	-0.039	0.010	16.584	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	76	LEU	0	-0.001	-0.013	10.053	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	77	HIS	0	0.008	0.022	12.943	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	78	THR	0	-0.060	-0.017	8.236	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	79	LEU	0	0.037	0.026	8.877	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	80	GLU	-1	-0.880	-0.955	2.799	-5.841	-3.480	0.389	-1.080	-1.670	-0.012
66	A	81	VAL	0	0.032	0.038	7.297	-0.148	-0.148	0.000	0.000	0.000	0.000
67	A	82	SER	0	0.047	0.012	6.552	-0.067	-0.067	0.000	0.000	0.000	0.000
68	A	83	GLU	-1	-0.911	-0.989	7.455	-0.318	-0.318	0.000	0.000	0.000	0.000
69	A	84	GLU	-1	-0.998	-0.995	9.856	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	85	ASP	-1	-0.910	-0.962	10.298	-0.286	-0.286	0.000	0.000	0.000	0.000
71	A	86	PHE	0	0.001	0.007	11.542	0.033	0.033	0.000	0.000	0.000	0.000
72	A	87	GLN	0	-0.023	-0.023	13.223	0.018	0.018	0.000	0.000	0.000	0.000
73	A	88	SER	0	0.008	0.008	16.186	0.021	0.021	0.000	0.000	0.000	0.000
74	A	89	LEU	0	0.027	0.019	12.983	0.015	0.015	0.000	0.000	0.000	0.000
75	A	90	LYS	1	0.812	0.897	16.702	0.162	0.162	0.000	0.000	0.000	0.000
76	A	91	ASN	0	0.026	0.011	18.311	0.012	0.012	0.000	0.000	0.000	0.000
77	A	92	ASP	-1	-0.892	-0.933	19.677	-0.113	-0.113	0.000	0.000	0.000	0.000
78	A	93	GLN	0	-0.092	-0.075	19.047	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	94	GLY	0	0.016	0.027	22.042	0.007	0.007	0.000	0.000	0.000	0.000
80	A	95	ILE	0	-0.092	-0.037	16.836	0.004	0.004	0.000	0.000	0.000	0.000
81	A	96	LEU	0	0.046	0.017	20.432	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	97	VAL	0	-0.010	0.002	16.877	0.001	0.001	0.000	0.000	0.000	0.000
83	A	98	ASP	-1	-0.792	-0.873	15.073	-0.213	-0.213	0.000	0.000	0.000	0.000
84	A	99	PHE	0	0.034	0.012	6.446	0.009	0.009	0.000	0.000	0.000	0.000
85	A	100	ALA	0	0.019	0.002	11.127	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	101	SER	0	-0.037	-0.048	12.173	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	102	PHE	0	-0.051	-0.015	11.095	0.021	0.021	0.000	0.000	0.000	0.000
88	A	103	PRO	0	0.036	0.011	9.375	0.027	0.027	0.000	0.000	0.000	0.000
89	A	104	GLY	0	0.053	0.030	11.508	0.023	0.023	0.000	0.000	0.000	0.000
90	A	105	LYS	1	0.896	0.956	14.783	0.149	0.149	0.000	0.000	0.000	0.000
91	A	106	ILE	0	-0.009	-0.011	12.644	0.017	0.017	0.000	0.000	0.000	0.000
92	A	107	ILE	0	-0.001	0.003	11.690	0.011	0.011	0.000	0.000	0.000	0.000
93	A	108	SER	0	0.017	0.020	15.357	0.015	0.015	0.000	0.000	0.000	0.000
94	A	109	LEU	0	-0.056	-0.028	18.363	0.012	0.012	0.000	0.000	0.000	0.000
95	A	110	LEU	0	0.031	0.006	14.087	0.008	0.008	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.927	-0.966	18.310	-0.117	-0.117	0.000	0.000	0.000	0.000
97	A	112	LYS	1	0.897	0.960	20.474	0.098	0.098	0.000	0.000	0.000	0.000
98	A	113	CYS	0	-0.070	-0.034	21.280	0.005	0.005	0.000	0.000	0.000	0.000
99	A	114	ILE	0	-0.030	-0.018	18.671	0.004	0.004	0.000	0.000	0.000	0.000
100	A	115	LEU	0	-0.046	-0.025	22.941	0.005	0.005	0.000	0.000	0.000	0.000
101	A	116	ALA	0	-0.029	0.018	26.012	0.005	0.005	0.000	0.000	0.000	0.000
102	A	117	GLN	0	-0.028	-0.015	28.092	0.002	0.002	0.000	0.000	0.000	0.000
103	A	118	PRO	0	-0.041	-0.046	31.527	0.000	0.000	0.000	0.000	0.000	0.000
104	A	119	GLY	0	-0.013	-0.012	34.002	0.000	0.000	0.000	0.000	0.000	0.000
105	A	120	ASP	-1	-0.844	-0.897	31.254	-0.057	-0.057	0.000	0.000	0.000	0.000
106	A	121	SER	0	-0.015	-0.021	34.111	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	122	PRO	0	-0.030	-0.002	31.140	0.002	0.002	0.000	0.000	0.000	0.000
108	A	123	ARG	1	0.874	0.941	29.798	0.060	0.060	0.000	0.000	0.000	0.000
109	A	124	PHE	0	0.000	-0.006	24.236	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	125	GLN	0	0.028	0.009	25.507	0.002	0.002	0.000	0.000	0.000	0.000
111	A	126	ALA	0	0.058	0.033	20.334	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	127	VAL	0	-0.045	-0.029	21.916	0.005	0.005	0.000	0.000	0.000	0.000
113	A	128	LEU	0	0.021	0.026	17.585	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	129	THR	0	-0.021	-0.002	20.955	0.008	0.008	0.000	0.000	0.000	0.000
115	A	130	ILE	0	0.013	-0.013	20.408	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	131	ARG	1	0.875	0.924	22.690	0.092	0.092	0.000	0.000	0.000	0.000
117	A	132	GLY	0	0.020	0.030	22.611	0.007	0.007	0.000	0.000	0.000	0.000
118	A	133	GLY	0	-0.022	-0.018	19.711	0.003	0.003	0.000	0.000	0.000	0.000
119	A	134	GLU	-1	-0.878	-0.947	17.227	-0.195	-0.195	0.000	0.000	0.000	0.000
120	A	135	SER	0	-0.095	-0.065	17.026	0.014	0.014	0.000	0.000	0.000	0.000
121	A	136	VAL	0	0.027	0.015	18.144	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	137	PHE	0	0.015	0.010	16.367	0.007	0.007	0.000	0.000	0.000	0.000
123	A	138	LYS	1	0.919	0.964	18.702	0.081	0.081	0.000	0.000	0.000	0.000
124	A	139	ILE	0	0.015	0.019	17.972	0.003	0.003	0.000	0.000	0.000	0.000
125	A	140	VAL	0	-0.070	-0.049	22.049	0.000	0.000	0.000	0.000	0.000	0.000
126	A	141	GLU	-1	-0.827	-0.891	25.778	-0.072	-0.072	0.000	0.000	0.000	0.000
127	A	142	ILE	0	-0.028	-0.029	28.431	0.001	0.001	0.000	0.000	0.000	0.000
128	A	143	ASN	0	0.029	0.007	31.730	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	144	ASP	-1	-0.885	-0.935	34.940	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	145	GLU	-1	-0.943	-0.957	36.394	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	146	LYS	1	0.880	0.941	32.107	0.060	0.060	0.000	0.000	0.000	0.000
132	A	147	GLN	0	0.096	0.039	29.234	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	148	LEU	0	-0.040	-0.029	28.384	0.001	0.001	0.000	0.000	0.000	0.000
134	A	149	PRO	0	0.007	-0.003	24.687	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	150	HIS	0	-0.037	-0.021	22.494	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	151	ILE	0	-0.024	-0.024	16.921	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	152	THR	0	-0.001	-0.003	19.713	0.009	0.009	0.000	0.000	0.000	0.000
138	A	153	LEU	0	-0.022	-0.003	13.639	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	154	ALA	0	0.051	0.027	15.718	0.011	0.011	0.000	0.000	0.000	0.000
140	A	155	PHE	0	-0.006	-0.010	11.048	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	156	ARG	1	0.970	0.994	9.722	0.402	0.402	0.000	0.000	0.000	0.000
142	A	157	PRO	0	-0.005	0.004	13.152	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	158	GLY	0	-0.034	-0.035	12.890	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	159	ASN	0	0.034	0.012	12.980	0.023	0.023	0.000	0.000	0.000	0.000
145	A	160	ASP	-1	-0.789	-0.906	14.509	-0.157	-0.157	0.000	0.000	0.000	0.000
146	A	161	SER	0	-0.069	-0.039	12.369	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	162	VAL	0	-0.030	-0.007	9.257	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	163	VAL	0	0.076	0.045	10.410	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	164	LYS	1	0.953	0.985	13.033	0.159	0.159	0.000	0.000	0.000	0.000
150	A	165	GLN	0	-0.074	-0.057	7.925	-0.093	-0.093	0.000	0.000	0.000	0.000
151	A	166	PHE	0	0.028	0.020	8.257	0.011	0.011	0.000	0.000	0.000	0.000
152	A	167	LEU	0	0.048	0.020	10.032	0.039	0.039	0.000	0.000	0.000	0.000
153	A	168	ALA	0	-0.029	-0.004	12.248	0.035	0.035	0.000	0.000	0.000	0.000
154	A	169	PHE	0	-0.032	-0.012	7.645	0.022	0.022	0.000	0.000	0.000	0.000
155	A	170	ARG	1	0.930	0.950	10.807	0.180	0.180	0.000	0.000	0.000	0.000
156	A	171	LEU	0	0.012	0.018	12.616	0.025	0.025	0.000	0.000	0.000	0.000
157	A	172	SER	0	-0.083	-0.044	12.889	0.022	0.022	0.000	0.000	0.000	0.000
158	A	173	GLU	-1	-0.735	-0.829	10.684	-0.117	-0.117	0.000	0.000	0.000	0.000
159	A	174	VAL	0	0.001	-0.007	14.027	0.008	0.008	0.000	0.000	0.000	0.000
160	A	175	LYS	1	0.945	0.951	17.191	0.030	0.030	0.000	0.000	0.000	0.000
161	A	176	GLY	0	0.011	0.018	17.661	0.007	0.007	0.000	0.000	0.000	0.000
162	A	177	THR	0	0.018	0.013	16.857	0.001	0.001	0.000	0.000	0.000	0.000
163	A	178	CYS	0	-0.072	-0.041	19.596	0.000	0.000	0.000	0.000	0.000	0.000
164	A	179	HIS	0	-0.087	-0.040	22.032	0.002	0.002	0.000	0.000	0.000	0.000
165	A	180	ASP	-1	-0.838	-0.928	20.411	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	181	LEU	0	-0.015	-0.009	22.920	0.000	0.000	0.000	0.000	0.000	0.000
167	A	182	SER	0	-0.052	-0.022	25.703	0.001	0.001	0.000	0.000	0.000	0.000
168	A	183	ASP	-1	-0.862	-0.924	26.974	0.000	0.000	0.000	0.000	0.000	0.000
169	A	184	ASP	-1	-0.871	-0.927	26.971	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	185	LEU	0	-0.083	-0.031	29.699	0.001	0.001	0.000	0.000	0.000	0.000
171	A	186	SER	0	-0.003	-0.002	31.708	0.001	0.001	0.000	0.000	0.000	0.000
172	A	187	ARG	1	0.873	0.923	32.494	0.007	0.007	0.000	0.000	0.000	0.000
173	A	188	THR	0	-0.021	-0.029	32.693	0.000	0.000	0.000	0.000	0.000	0.000
174	A	189	ARG	1	0.850	0.925	34.793	0.014	0.014	0.000	0.000	0.000	0.000
175	A	190	ASP	-1	-0.834	-0.918	36.801	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	191	ASP	-1	-0.865	-0.916	37.788	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	192	ARG	1	0.772	0.857	39.449	0.011	0.011	0.000	0.000	0.000	0.000
178	A	193	ASP	-1	-0.804	-0.886	41.331	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	194	SER	0	0.005	0.010	42.973	0.001	0.001	0.000	0.000	0.000	0.000
180	A	195	MET	0	-0.015	-0.010	42.305	0.000	0.000	0.000	0.000	0.000	0.000
181	A	196	VAL	0	-0.016	0.000	45.588	0.000	0.000	0.000	0.000	0.000	0.000
182	A	197	ALA	0	0.021	0.021	47.753	0.000	0.000	0.000	0.000	0.000	0.000
183	A	198	GLN	0	0.011	-0.003	46.208	0.000	0.000	0.000	0.000	0.000	0.000
184	A	199	LEU	0	-0.027	-0.008	49.568	0.000	0.000	0.000	0.000	0.000	0.000
185	A	200	ALA	0	0.001	-0.010	51.305	0.000	0.000	0.000	0.000	0.000	0.000
186	A	201	GLN	0	0.009	0.009	52.749	0.000	0.000	0.000	0.000	0.000	0.000
187	A	202	CYS	0	-0.012	0.003	53.720	0.000	0.000	0.000	0.000	0.000	0.000
188	A	203	ARG	1	0.952	0.960	53.170	0.009	0.009	0.000	0.000	0.000	0.000
189	A	204	GLN	0	-0.018	-0.004	57.389	0.000	0.000	0.000	0.000	0.000	0.000
190	A	205	GLN	0	-0.001	-0.007	56.071	0.000	0.000	0.000	0.000	0.000	0.000
191	A	206	LEU	0	-0.016	-0.001	59.065	0.000	0.000	0.000	0.000	0.000	0.000
192	A	207	ALA	0	-0.039	-0.028	61.286	0.000	0.000	0.000	0.000	0.000	0.000
193	A	208	GLN	0	0.020	0.009	62.592	0.000	0.000	0.000	0.000	0.000	0.000
194	A	209	LEU	0	0.006	0.016	63.596	0.000	0.000	0.000	0.000	0.000	0.000
195	A	210	ARG	1	0.940	0.965	62.883	0.006	0.006	0.000	0.000	0.000	0.000
196	A	211	GLU	-1	-0.889	-0.934	67.466	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	212	GLN	0	-0.032	-0.029	67.506	0.000	0.000	0.000	0.000	0.000	0.000
198	A	213	TYR	0	-0.072	-0.022	69.518	0.000	0.000	0.000	0.000	0.000	0.000
199	A	214	ASP	-1	-0.844	-0.947	71.106	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	215	LYS	1	0.820	0.899	73.452	0.003	0.003	0.000	0.000	0.000	0.000
201	A	216	HIS	0	-0.042	-0.016	73.644	0.000	0.000	0.000	0.000	0.000	0.000
202	A	217	LEU	0	0.005	0.000	73.695	0.000	0.000	0.000	0.000	0.000	0.000
203	A	218	LEU	0	-0.045	-0.011	77.218	0.000	0.000	0.000	0.000	0.000	0.000
204	A	219	GLU	-1	-0.821	-0.903	79.139	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	220	VAL	0	-0.079	-0.020	79.500	0.000	0.000	0.000	0.000	0.000	0.000
206	A	221	GLN	0	-0.073	-0.031	80.615	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:16:PHE)