FMO DATABASE

FMODB ID: 3JY1L

Calculation Name: 4RL9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RL9

Chain ID: A

ChEMBL ID:

UniProt ID: A6XB80

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2046170.478213
FMO2-HF: Nuclear repulsion	1968615.816417
FMO2-HF: Total energy	-77554.661796
FMO2-MP2: Total energy	-77784.127658

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:17:ILE)

Summations of interaction energy for fragment #1(A:17:ILE)

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.
-11.124	-8.684	4.628	-2.778	-4.291	0.016

Interaction energy analysis for fragmet #1(A:17:ILE)

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 : -0.015

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	19	VAL	0	-0.019	-0.017	3.000	-3.229	-1.074	0.157	-1.061	-1.251	-0.005
4	A	20	GLY	0	0.009	-0.017	5.272	0.285	0.378	-0.001	-0.003	-0.089	0.000
5	A	21	ALA	0	-0.021	-0.002	7.803	0.159	0.159	0.000	0.000	0.000	0.000
6	A	22	ARG	1	0.804	0.900	10.633	-0.156	-0.156	0.000	0.000	0.000	0.000
7	A	23	ALA	0	0.008	0.017	14.423	0.058	0.058	0.000	0.000	0.000	0.000
8	A	24	GLU	-1	-0.763	-0.846	17.634	0.134	0.134	0.000	0.000	0.000	0.000
9	A	25	VAL	0	0.036	0.011	20.489	0.015	0.015	0.000	0.000	0.000	0.000
10	A	26	GLY	0	0.022	0.001	23.942	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	27	THR	0	0.005	0.013	26.209	0.001	0.001	0.000	0.000	0.000	0.000
12	A	28	THR	0	0.002	0.028	23.571	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	29	GLY	0	0.104	0.068	24.643	0.018	0.018	0.000	0.000	0.000	0.000
14	A	30	TYR	0	-0.030	-0.031	23.028	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	31	GLY	0	0.016	0.005	19.466	0.020	0.020	0.000	0.000	0.000	0.000
16	A	32	GLY	0	-0.011	-0.010	15.782	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	33	ALA	0	0.000	0.012	12.926	0.062	0.062	0.000	0.000	0.000	0.000
18	A	34	LEU	0	-0.012	0.001	6.928	-0.133	-0.133	0.000	0.000	0.000	0.000
19	A	35	LEU	0	0.017	0.005	8.263	0.172	0.172	0.000	0.000	0.000	0.000
20	A	36	TRP	0	-0.011	-0.014	2.226	-10.184	-10.136	4.473	-1.701	-2.820	0.021
21	A	37	GLN	0	-0.041	-0.039	6.560	0.188	0.188	0.000	0.000	0.000	0.000
22	A	38	ALA	0	0.008	0.019	7.566	-0.245	-0.245	0.000	0.000	0.000	0.000
23	A	39	ASN	0	0.024	0.005	8.482	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	40	PRO	0	0.002	-0.009	11.762	0.037	0.037	0.000	0.000	0.000	0.000
25	A	41	TYR	0	0.001	0.009	14.370	0.016	0.016	0.000	0.000	0.000	0.000
26	A	42	VAL	0	-0.012	0.010	11.981	0.049	0.049	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.021	0.002	10.129	-0.108	-0.108	0.000	0.000	0.000	0.000
28	A	44	LEU	0	-0.046	-0.016	8.069	0.088	0.088	0.000	0.000	0.000	0.000
29	A	45	ALA	0	0.046	0.023	9.679	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	46	LEU	0	0.011	0.009	9.542	0.053	0.053	0.000	0.000	0.000	0.000
31	A	47	GLY	0	0.001	-0.013	11.685	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	48	TYR	0	-0.038	-0.013	14.407	0.014	0.014	0.000	0.000	0.000	0.000
33	A	49	ASN	0	-0.110	-0.068	17.681	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	50	GLY	0	0.090	0.039	21.013	0.014	0.014	0.000	0.000	0.000	0.000
35	A	51	GLY	0	0.013	0.010	23.906	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	52	ASP	-1	-0.883	-0.937	26.979	0.111	0.111	0.000	0.000	0.000	0.000
37	A	53	ILE	0	-0.106	-0.051	28.366	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	54	SER	0	0.015	-0.015	32.611	0.002	0.002	0.000	0.000	0.000	0.000
39	A	55	TRP	0	-0.098	-0.045	31.853	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	56	THR	0	-0.012	-0.020	38.560	0.002	0.002	0.000	0.000	0.000	0.000
41	A	57	ASP	-1	-0.969	-0.984	41.651	0.024	0.024	0.000	0.000	0.000	0.000
42	A	65	LYS	1	0.774	0.875	47.793	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	66	TYR	0	-0.058	-0.056	43.884	0.001	0.001	0.000	0.000	0.000	0.000
44	A	67	ASP	-1	-0.816	-0.885	42.356	0.035	0.035	0.000	0.000	0.000	0.000
45	A	68	LEU	0	-0.047	-0.024	36.224	0.001	0.001	0.000	0.000	0.000	0.000
46	A	69	ASP	-1	-0.807	-0.876	36.161	0.055	0.055	0.000	0.000	0.000	0.000
47	A	70	MET	0	-0.075	-0.030	30.146	0.003	0.003	0.000	0.000	0.000	0.000
48	A	71	ASP	-1	-0.826	-0.891	30.673	0.090	0.090	0.000	0.000	0.000	0.000
49	A	72	ASN	0	-0.047	-0.048	26.073	0.005	0.005	0.000	0.000	0.000	0.000
50	A	73	ASN	0	-0.023	-0.005	24.073	0.014	0.014	0.000	0.000	0.000	0.000
51	A	74	ASN	0	-0.023	-0.007	22.542	0.007	0.007	0.000	0.000	0.000	0.000
52	A	75	VAL	0	0.000	0.005	16.468	0.010	0.010	0.000	0.000	0.000	0.000
53	A	76	TYR	0	-0.030	-0.044	16.519	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	77	LEU	0	-0.017	-0.015	11.536	0.093	0.093	0.000	0.000	0.000	0.000
55	A	78	ASN	0	0.038	0.014	14.425	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	79	ALA	0	-0.003	0.006	13.298	0.059	0.059	0.000	0.000	0.000	0.000
57	A	80	GLU	-1	-0.831	-0.904	13.721	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	81	ILE	0	0.008	0.004	14.872	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	82	ARG	1	0.841	0.907	15.099	0.085	0.085	0.000	0.000	0.000	0.000
60	A	83	PRO	0	0.024	0.002	18.563	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	84	TRP	0	0.010	0.006	21.603	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	85	GLY	0	0.033	0.018	17.661	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	86	ALA	0	-0.041	-0.017	18.038	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	87	SER	0	-0.032	-0.004	19.286	0.000	0.000	0.000	0.000	0.000	0.000
65	A	88	THR	0	-0.003	-0.014	21.263	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	89	ASN	0	0.031	0.022	23.106	0.001	0.001	0.000	0.000	0.000	0.000
67	A	90	PRO	0	0.034	-0.003	21.596	0.001	0.001	0.000	0.000	0.000	0.000
68	A	91	TRP	0	0.017	0.009	22.292	0.003	0.003	0.000	0.000	0.000	0.000
69	A	92	ALA	0	0.003	0.001	24.202	0.008	0.008	0.000	0.000	0.000	0.000
70	A	93	GLN	0	-0.018	-0.019	16.270	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	94	GLY	0	0.050	0.034	19.146	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	95	LEU	0	-0.038	-0.014	20.562	0.017	0.017	0.000	0.000	0.000	0.000
73	A	96	TYR	0	-0.097	-0.079	18.187	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	97	ILE	0	-0.001	0.007	19.962	0.004	0.004	0.000	0.000	0.000	0.000
75	A	98	ALA	0	-0.024	0.000	18.327	0.006	0.006	0.000	0.000	0.000	0.000
76	A	99	ALA	0	0.013	0.001	18.107	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	100	GLY	0	0.004	-0.006	17.501	0.043	0.043	0.000	0.000	0.000	0.000
78	A	101	ALA	0	-0.030	-0.002	18.271	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	102	ALA	0	0.012	0.004	18.701	0.044	0.044	0.000	0.000	0.000	0.000
80	A	103	TYR	0	-0.087	-0.018	20.717	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	104	LEU	0	-0.005	-0.034	22.627	0.000	0.000	0.000	0.000	0.000	0.000
82	A	105	ASP	-1	-0.801	-0.905	25.512	0.166	0.166	0.000	0.000	0.000	0.000
83	A	106	ASN	0	-0.019	-0.014	25.853	0.005	0.005	0.000	0.000	0.000	0.000
84	A	107	ASP	-1	-0.747	-0.830	29.538	0.096	0.096	0.000	0.000	0.000	0.000
85	A	108	TYR	0	-0.048	-0.043	29.194	0.002	0.002	0.000	0.000	0.000	0.000
86	A	109	ASP	-1	-0.766	-0.868	35.221	0.065	0.065	0.000	0.000	0.000	0.000
87	A	110	LEU	0	-0.032	-0.020	38.661	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	111	ALA	0	-0.009	-0.011	41.373	0.000	0.000	0.000	0.000	0.000	0.000
89	A	112	LYS	1	0.883	0.943	44.738	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	113	ARG	1	0.843	0.897	47.724	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	114	ILE	0	-0.047	-0.007	50.667	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	115	GLY	0	0.058	0.021	54.194	0.001	0.001	0.000	0.000	0.000	0.000
93	A	116	ASN	0	-0.035	-0.036	57.058	0.000	0.000	0.000	0.000	0.000	0.000
94	A	117	GLY	0	-0.010	0.007	60.729	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	118	ASP	-1	-0.843	-0.889	54.083	0.021	0.021	0.000	0.000	0.000	0.000
96	A	119	THR	0	-0.058	-0.048	55.215	0.001	0.001	0.000	0.000	0.000	0.000
97	A	120	LEU	0	0.010	0.007	50.563	0.000	0.000	0.000	0.000	0.000	0.000
98	A	121	SER	0	0.002	0.002	49.919	0.000	0.000	0.000	0.000	0.000	0.000
99	A	122	ILE	0	0.010	0.000	49.285	0.002	0.002	0.000	0.000	0.000	0.000
100	A	123	ASP	-1	-0.768	-0.854	48.808	0.032	0.032	0.000	0.000	0.000	0.000
101	A	124	GLY	0	-0.031	-0.008	49.909	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	125	LYS	1	0.800	0.903	51.504	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	126	ASN	0	0.012	-0.007	53.484	0.002	0.002	0.000	0.000	0.000	0.000
104	A	127	TYR	0	-0.004	-0.016	54.176	0.000	0.000	0.000	0.000	0.000	0.000
105	A	128	GLN	0	0.015	0.010	56.789	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	129	GLN	0	0.022	-0.018	58.676	0.000	0.000	0.000	0.000	0.000	0.000
107	A	130	ALA	0	-0.046	-0.008	59.926	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	131	VAL	0	-0.003	-0.016	61.872	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	132	PRO	0	0.011	0.010	62.156	0.001	0.001	0.000	0.000	0.000	0.000
110	A	133	GLY	0	-0.023	-0.006	63.627	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	134	GLN	0	-0.008	0.000	58.710	0.000	0.000	0.000	0.000	0.000	0.000
112	A	135	GLU	-1	-0.781	-0.843	52.358	0.030	0.030	0.000	0.000	0.000	0.000
113	A	136	GLY	0	0.020	0.005	55.352	0.000	0.000	0.000	0.000	0.000	0.000
114	A	137	GLY	0	0.009	-0.012	51.370	0.000	0.000	0.000	0.000	0.000	0.000
115	A	138	VAL	0	-0.026	-0.016	47.014	0.000	0.000	0.000	0.000	0.000	0.000
116	A	139	ARG	1	0.861	0.912	41.289	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	140	GLY	0	0.014	0.004	43.541	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	141	LYS	1	0.844	0.947	37.031	-0.083	-0.083	0.000	0.000	0.000	0.000
119	A	142	MET	0	-0.049	-0.014	36.597	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	143	SER	0	0.015	-0.030	34.273	0.000	0.000	0.000	0.000	0.000	0.000
121	A	144	TYR	0	-0.010	-0.021	30.219	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	145	LYS	1	0.855	0.925	27.471	-0.176	-0.176	0.000	0.000	0.000	0.000
123	A	146	ASN	0	-0.065	-0.041	27.477	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	147	ASP	-1	-0.840	-0.910	25.656	0.207	0.207	0.000	0.000	0.000	0.000
125	A	148	ILE	0	-0.044	-0.027	21.331	0.032	0.032	0.000	0.000	0.000	0.000
126	A	149	ALA	0	0.026	0.027	23.672	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	150	PRO	0	-0.011	-0.010	22.992	0.021	0.021	0.000	0.000	0.000	0.000
128	A	151	TYR	0	-0.042	-0.044	20.325	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	152	LEU	0	-0.020	-0.010	22.323	0.007	0.007	0.000	0.000	0.000	0.000
130	A	153	GLY	0	0.048	0.024	22.766	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	154	PHE	0	-0.032	-0.015	22.967	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	155	GLY	0	0.056	0.031	22.183	0.006	0.006	0.000	0.000	0.000	0.000
133	A	156	PHE	0	-0.082	-0.032	22.667	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	157	ALA	0	0.030	0.006	17.835	0.008	0.008	0.000	0.000	0.000	0.000
135	A	158	PRO	0	-0.040	0.000	18.767	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	159	LYS	1	0.916	0.948	13.125	0.350	0.350	0.000	0.000	0.000	0.000
137	A	160	ILE	0	-0.001	-0.006	18.468	0.011	0.011	0.000	0.000	0.000	0.000
138	A	161	SER	0	-0.011	-0.012	17.832	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	162	LYS	1	0.937	0.955	14.134	0.367	0.367	0.000	0.000	0.000	0.000
140	A	163	ASN	0	-0.021	-0.011	12.057	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	164	TRP	0	0.045	0.031	14.010	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	165	GLY	0	0.019	0.005	16.467	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	166	VAL	0	0.001	0.023	18.105	0.010	0.010	0.000	0.000	0.000	0.000
144	A	167	PHE	0	-0.041	-0.029	18.758	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	168	GLY	0	0.045	0.036	21.225	0.008	0.008	0.000	0.000	0.000	0.000
146	A	169	GLU	-1	-0.819	-0.877	19.277	0.118	0.118	0.000	0.000	0.000	0.000
147	A	170	VAL	0	0.003	-0.007	23.457	0.004	0.004	0.000	0.000	0.000	0.000
148	A	171	GLY	0	0.032	0.009	25.368	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	172	ALA	0	-0.030	0.002	26.291	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	173	TYR	0	0.042	0.020	21.712	0.018	0.018	0.000	0.000	0.000	0.000
151	A	174	TYR	0	-0.102	-0.059	26.628	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	175	THR	0	-0.031	-0.042	28.308	0.014	0.014	0.000	0.000	0.000	0.000
153	A	176	GLY	0	0.015	0.023	30.661	0.001	0.001	0.000	0.000	0.000	0.000
154	A	177	ASN	0	-0.071	-0.043	34.200	0.004	0.004	0.000	0.000	0.000	0.000
155	A	178	PRO	0	0.019	0.036	34.886	0.003	0.003	0.000	0.000	0.000	0.000
156	A	179	LYS	1	0.915	0.951	36.205	-0.095	-0.095	0.000	0.000	0.000	0.000
157	A	180	VAL	0	0.035	0.011	38.368	0.000	0.000	0.000	0.000	0.000	0.000
158	A	181	GLU	-1	-0.923	-0.946	40.740	0.069	0.069	0.000	0.000	0.000	0.000
159	A	182	LEU	0	0.005	-0.025	43.329	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	183	THR	0	-0.057	0.003	46.079	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	184	GLN	0	-0.005	-0.030	49.166	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	185	TYR	0	-0.010	-0.009	48.543	0.000	0.000	0.000	0.000	0.000	0.000
163	A	186	ASN	0	-0.026	-0.032	54.300	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	187	LEU	0	0.023	0.031	53.078	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	188	ALA	0	0.004	0.004	57.610	0.000	0.000	0.000	0.000	0.000	0.000
166	A	189	PRO	0	0.014	0.013	59.038	0.000	0.000	0.000	0.000	0.000	0.000
167	A	190	VAL	0	-0.006	0.004	59.007	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	191	THR	0	-0.021	-0.030	61.508	0.000	0.000	0.000	0.000	0.000	0.000
169	A	192	GLY	0	0.027	0.011	63.901	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	193	ASN	0	-0.047	-0.010	57.263	0.000	0.000	0.000	0.000	0.000	0.000
171	A	194	PRO	0	-0.013	-0.009	60.759	0.000	0.000	0.000	0.000	0.000	0.000
172	A	195	THR	0	-0.036	-0.003	55.656	0.001	0.001	0.000	0.000	0.000	0.000
173	A	196	SER	0	-0.001	-0.036	58.656	0.000	0.000	0.000	0.000	0.000	0.000
174	A	197	ALA	0	0.043	0.004	55.279	0.001	0.001	0.000	0.000	0.000	0.000
175	A	198	GLN	0	-0.011	-0.003	52.759	0.001	0.001	0.000	0.000	0.000	0.000
176	A	199	ASP	-1	-0.813	-0.874	53.575	0.032	0.032	0.000	0.000	0.000	0.000
177	A	200	ALA	0	-0.026	-0.004	52.461	0.001	0.001	0.000	0.000	0.000	0.000
178	A	201	VAL	0	0.028	0.010	49.192	0.001	0.001	0.000	0.000	0.000	0.000
179	A	202	ASP	-1	-0.837	-0.912	48.735	0.044	0.044	0.000	0.000	0.000	0.000
180	A	203	LYS	1	0.723	0.841	49.407	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	204	GLU	-1	-0.843	-0.928	45.503	0.042	0.042	0.000	0.000	0.000	0.000
182	A	205	ALA	0	0.027	0.006	44.657	0.003	0.003	0.000	0.000	0.000	0.000
183	A	206	ASN	0	-0.020	-0.011	44.403	0.006	0.006	0.000	0.000	0.000	0.000
184	A	207	GLU	-1	-0.824	-0.890	45.282	0.042	0.042	0.000	0.000	0.000	0.000
185	A	208	ILE	0	0.011	0.000	39.481	0.002	0.002	0.000	0.000	0.000	0.000
186	A	209	ARG	1	0.834	0.906	40.345	-0.054	-0.054	0.000	0.000	0.000	0.000
187	A	210	ASN	0	-0.074	-0.041	41.625	0.004	0.004	0.000	0.000	0.000	0.000
188	A	211	ASP	-1	-0.828	-0.878	42.032	0.050	0.050	0.000	0.000	0.000	0.000
189	A	212	ASN	0	0.071	0.028	38.946	0.001	0.001	0.000	0.000	0.000	0.000
190	A	213	LYS	1	0.770	0.877	37.525	-0.044	-0.044	0.000	0.000	0.000	0.000
191	A	214	TYR	0	-0.026	-0.017	36.439	0.000	0.000	0.000	0.000	0.000	0.000
192	A	215	GLU	-1	-0.873	-0.913	34.627	0.087	0.087	0.000	0.000	0.000	0.000
193	A	216	TRP	0	-0.024	-0.014	27.462	0.012	0.012	0.000	0.000	0.000	0.000
194	A	217	MET	0	0.004	0.023	28.550	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	218	PRO	0	-0.025	-0.016	28.978	0.007	0.007	0.000	0.000	0.000	0.000
196	A	219	VAL	0	-0.004	-0.011	25.071	0.001	0.001	0.000	0.000	0.000	0.000
197	A	220	GLY	0	0.006	-0.003	26.800	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	221	LYS	1	0.824	0.917	19.237	-0.158	-0.158	0.000	0.000	0.000	0.000
199	A	222	VAL	0	0.005	-0.005	23.255	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	223	GLY	0	0.040	0.019	20.460	0.016	0.016	0.000	0.000	0.000	0.000
201	A	224	VAL	0	-0.056	-0.022	17.879	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	225	ASN	0	-0.011	-0.011	14.199	0.033	0.033	0.000	0.000	0.000	0.000
203	A	226	PHE	0	0.000	-0.010	10.947	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	227	TYR	0	0.007	0.001	9.282	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	228	TRP	0	-0.011	0.006	4.018	0.366	0.510	-0.001	-0.013	-0.131	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ILE)