FMO DATABASE

FMODB ID: R94K8

Calculation Name: 2R4S-A-Xray372

Preferred Name: Beta-2 adrenergic receptor

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2R4S

Chain ID: A

ChEMBL ID: CHEMBL210

UniProt ID: P07550

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptHSide
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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2559845.930365
FMO2-HF: Nuclear repulsion	2473312.354841
FMO2-HF: Total energy	-86533.575525
FMO2-MP2: Total energy	-86783.806025

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:37:GLY)

Summations of interaction energy for fragment #1(A:37:GLY)

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.
-4.899	-1.531	3.643	-2.424	-4.586	0.008

Interaction energy analysis for fragmet #1(A:37:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.020

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	39	VAL	0	0.025	0.009	2.786	-2.776	-0.699	1.223	-1.265	-2.034	0.010
4	A	40	MET	0	-0.013	-0.009	2.357	-3.150	-2.093	2.420	-1.107	-2.371	-0.002
5	A	41	SER	0	0.053	0.035	3.960	0.365	0.599	0.000	-0.052	-0.181	0.000
6	A	42	LEU	0	-0.033	-0.014	6.380	0.328	0.328	0.000	0.000	0.000	0.000
7	A	43	ILE	0	-0.044	-0.032	6.026	0.210	0.210	0.000	0.000	0.000	0.000
8	A	44	VAL	0	0.056	0.029	8.123	0.079	0.079	0.000	0.000	0.000	0.000
9	A	45	LEU	0	0.040	0.012	10.814	0.123	0.123	0.000	0.000	0.000	0.000
10	A	46	ALA	0	-0.021	-0.013	12.336	0.087	0.087	0.000	0.000	0.000	0.000
11	A	47	ILE	0	-0.038	0.008	12.062	0.051	0.051	0.000	0.000	0.000	0.000
12	A	48	VAL	0	0.005	0.000	14.670	0.026	0.026	0.000	0.000	0.000	0.000
13	A	49	PHE	0	0.015	0.020	16.972	0.043	0.043	0.000	0.000	0.000	0.000
14	A	50	GLY	0	0.011	0.005	17.940	0.027	0.027	0.000	0.000	0.000	0.000
15	A	51	ASN	0	-0.015	-0.023	17.614	0.046	0.046	0.000	0.000	0.000	0.000
16	A	52	VAL	0	0.018	0.000	20.986	0.013	0.013	0.000	0.000	0.000	0.000
17	A	53	LEU	0	-0.023	-0.021	22.040	0.018	0.018	0.000	0.000	0.000	0.000
18	A	54	VAL	0	-0.010	-0.008	23.854	0.016	0.016	0.000	0.000	0.000	0.000
19	A	55	ILE	0	0.034	0.018	24.359	0.011	0.011	0.000	0.000	0.000	0.000
20	A	56	THR	0	0.022	0.013	27.033	0.009	0.009	0.000	0.000	0.000	0.000
21	A	57	ALA	0	-0.001	0.013	28.267	0.008	0.008	0.000	0.000	0.000	0.000
22	A	58	ILE	0	-0.069	-0.027	29.348	0.008	0.008	0.000	0.000	0.000	0.000
23	A	59	ALA	0	-0.045	-0.027	31.067	0.007	0.007	0.000	0.000	0.000	0.000
24	A	60	LYS	1	0.774	0.830	32.533	0.066	0.066	0.000	0.000	0.000	0.000
25	A	61	PHE	0	0.047	0.066	31.772	0.003	0.003	0.000	0.000	0.000	0.000
26	A	62	GLU	-1	-0.821	-0.912	35.803	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	63	ARG	1	0.956	0.969	37.974	0.042	0.042	0.000	0.000	0.000	0.000
28	A	64	LEU	0	-0.009	0.008	31.454	0.001	0.001	0.000	0.000	0.000	0.000
29	A	65	GLN	0	-0.004	0.034	34.350	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	66	THR	0	-0.034	-0.037	35.723	0.003	0.003	0.000	0.000	0.000	0.000
31	A	67	VAL	0	0.067	0.026	35.523	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	68	THR	0	0.047	0.030	32.711	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	69	ASN	0	-0.034	-0.027	31.307	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	70	TYR	0	0.021	0.013	31.642	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	71	PHE	0	0.013	-0.003	30.860	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	72	ILE	0	0.000	0.013	26.622	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	73	THR	0	-0.002	-0.004	26.328	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	74	SER	0	-0.005	0.010	27.161	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	75	LEU	0	-0.006	-0.014	23.420	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	76	ALA	0	0.004	0.019	22.238	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	77	CYS	0	0.006	-0.006	21.688	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	78	ALA	0	-0.025	-0.012	21.748	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	79	ASP	-1	-0.774	-0.840	17.304	-0.322	-0.322	0.000	0.000	0.000	0.000
44	A	80	LEU	0	-0.009	0.005	16.933	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	81	VAL	0	0.054	0.012	17.737	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	82	MET	0	-0.006	-0.008	15.079	0.000	0.000	0.000	0.000	0.000	0.000
47	A	83	GLY	0	0.038	-0.007	13.510	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	84	LEU	0	-0.071	-0.040	13.434	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	85	ALA	0	-0.021	-0.018	15.841	0.030	0.030	0.000	0.000	0.000	0.000
50	A	86	VAL	0	0.001	0.020	13.812	0.012	0.012	0.000	0.000	0.000	0.000
51	A	87	VAL	0	0.054	0.030	8.843	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	88	PRO	0	-0.036	0.007	9.575	-0.115	-0.115	0.000	0.000	0.000	0.000
53	A	89	PHE	0	-0.062	-0.028	10.307	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	90	GLY	0	-0.030	0.003	8.201	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	108	PHE	0	0.046	0.003	21.801	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	109	TRP	0	-0.005	-0.020	12.580	0.024	0.024	0.000	0.000	0.000	0.000
57	A	110	THR	0	0.042	0.020	17.712	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	111	SER	0	-0.030	-0.006	19.637	0.011	0.011	0.000	0.000	0.000	0.000
59	A	112	ILE	0	-0.021	-0.016	18.683	0.011	0.011	0.000	0.000	0.000	0.000
60	A	113	ASP	-1	-0.878	-0.934	16.308	-0.328	-0.328	0.000	0.000	0.000	0.000
61	A	114	VAL	0	0.020	0.010	19.114	0.001	0.001	0.000	0.000	0.000	0.000
62	A	115	LEU	0	-0.022	0.005	22.357	0.006	0.006	0.000	0.000	0.000	0.000
63	A	116	CYS	0	-0.029	-0.018	20.011	0.007	0.007	0.000	0.000	0.000	0.000
64	A	117	VAL	0	0.023	-0.001	18.686	0.010	0.010	0.000	0.000	0.000	0.000
65	A	118	THR	0	-0.018	-0.017	21.817	0.012	0.012	0.000	0.000	0.000	0.000
66	A	119	ALA	0	0.031	0.029	24.905	0.013	0.013	0.000	0.000	0.000	0.000
67	A	120	SER	0	-0.019	-0.003	22.821	0.008	0.008	0.000	0.000	0.000	0.000
68	A	121	ILE	0	-0.033	-0.009	25.144	0.010	0.010	0.000	0.000	0.000	0.000
69	A	122	GLU	-1	-0.823	-0.903	26.728	-0.087	-0.087	0.000	0.000	0.000	0.000
70	A	123	THR	0	-0.006	-0.030	27.960	0.012	0.012	0.000	0.000	0.000	0.000
71	A	124	LEU	0	-0.103	-0.057	24.938	0.009	0.009	0.000	0.000	0.000	0.000
72	A	125	CYS	0	-0.010	0.006	29.280	0.010	0.010	0.000	0.000	0.000	0.000
73	A	126	VAL	0	0.029	0.022	32.297	0.007	0.007	0.000	0.000	0.000	0.000
74	A	127	ILE	0	-0.005	0.000	30.429	0.007	0.007	0.000	0.000	0.000	0.000
75	A	128	ALA	0	0.019	0.012	33.002	0.006	0.006	0.000	0.000	0.000	0.000
76	A	129	VAL	0	0.046	0.026	34.703	0.006	0.006	0.000	0.000	0.000	0.000
77	A	130	ASP	-1	-0.785	-0.862	36.553	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	131	ARG	1	0.782	0.845	35.115	0.064	0.064	0.000	0.000	0.000	0.000
79	A	132	TYR	0	0.032	0.013	38.181	0.004	0.004	0.000	0.000	0.000	0.000
80	A	133	PHE	0	-0.004	-0.020	40.476	0.003	0.003	0.000	0.000	0.000	0.000
81	A	134	ALA	0	-0.074	-0.028	40.929	0.002	0.002	0.000	0.000	0.000	0.000
82	A	135	ILE	0	-0.053	-0.028	39.874	0.002	0.002	0.000	0.000	0.000	0.000
83	A	136	THR	0	-0.056	-0.019	43.796	0.002	0.002	0.000	0.000	0.000	0.000
84	A	137	SER	0	0.002	0.018	45.811	0.002	0.002	0.000	0.000	0.000	0.000
85	A	138	PRO	0	0.005	0.010	47.686	0.001	0.001	0.000	0.000	0.000	0.000
86	A	139	PHE	0	0.004	-0.018	49.728	0.002	0.002	0.000	0.000	0.000	0.000
87	A	140	LYS	1	0.895	0.942	47.066	0.028	0.028	0.000	0.000	0.000	0.000
88	A	141	TYR	0	0.063	0.041	37.793	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	142	GLN	0	0.024	-0.013	39.355	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	143	SER	0	-0.023	-0.021	40.300	0.003	0.003	0.000	0.000	0.000	0.000
91	A	144	LEU	0	0.035	0.026	42.169	0.000	0.000	0.000	0.000	0.000	0.000
92	A	145	LEU	0	-0.038	-0.011	39.526	0.001	0.001	0.000	0.000	0.000	0.000
93	A	146	THR	0	0.012	-0.008	41.375	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	147	LYS	1	0.982	0.981	39.020	0.056	0.056	0.000	0.000	0.000	0.000
95	A	148	ASN	0	0.059	0.035	39.792	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	149	LYS	1	0.987	0.996	40.612	0.045	0.045	0.000	0.000	0.000	0.000
97	A	150	ALA	0	0.042	0.039	37.304	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	151	ARG	1	0.945	0.960	36.106	0.070	0.070	0.000	0.000	0.000	0.000
99	A	152	VAL	0	-0.018	-0.012	36.564	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	153	ILE	0	0.029	0.014	36.654	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	154	ILE	0	0.005	0.003	31.505	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	155	LEU	0	-0.035	-0.022	32.827	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	156	MET	0	-0.048	-0.034	33.922	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	157	VAL	0	0.022	0.018	29.949	0.001	0.001	0.000	0.000	0.000	0.000
105	A	158	TRP	0	-0.021	-0.001	24.880	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	159	ILE	0	0.055	0.017	29.941	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	160	VAL	0	0.012	0.014	32.443	0.001	0.001	0.000	0.000	0.000	0.000
108	A	161	SER	0	0.011	0.014	26.580	0.000	0.000	0.000	0.000	0.000	0.000
109	A	162	GLY	0	-0.027	-0.012	27.755	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	163	LEU	0	-0.105	-0.045	29.234	0.000	0.000	0.000	0.000	0.000	0.000
111	A	164	THR	0	-0.027	-0.001	27.334	0.007	0.007	0.000	0.000	0.000	0.000
112	A	203	SER	0	0.102	0.038	28.017	0.003	0.003	0.000	0.000	0.000	0.000
113	A	204	SER	0	0.060	0.037	26.535	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	205	ILE	0	0.023	0.004	28.419	0.001	0.001	0.000	0.000	0.000	0.000
115	A	206	VAL	0	-0.021	-0.011	31.239	0.005	0.005	0.000	0.000	0.000	0.000
116	A	207	SER	0	0.047	0.004	27.557	0.002	0.002	0.000	0.000	0.000	0.000
117	A	208	PHE	0	-0.003	-0.015	24.308	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	209	TYR	0	0.019	0.005	28.264	0.004	0.004	0.000	0.000	0.000	0.000
119	A	210	VAL	0	0.038	0.033	31.121	0.002	0.002	0.000	0.000	0.000	0.000
120	A	211	PRO	0	0.003	0.006	29.575	0.005	0.005	0.000	0.000	0.000	0.000
121	A	212	LEU	0	0.009	-0.007	27.045	0.001	0.001	0.000	0.000	0.000	0.000
122	A	213	VAL	0	-0.073	-0.031	30.765	0.005	0.005	0.000	0.000	0.000	0.000
123	A	214	ILE	0	0.015	0.002	33.984	0.005	0.005	0.000	0.000	0.000	0.000
124	A	215	MET	0	0.009	0.030	28.028	0.005	0.005	0.000	0.000	0.000	0.000
125	A	216	VAL	0	0.031	0.006	30.683	0.001	0.001	0.000	0.000	0.000	0.000
126	A	217	PHE	0	-0.033	-0.031	33.337	0.005	0.005	0.000	0.000	0.000	0.000
127	A	218	VAL	0	-0.027	-0.006	36.806	0.004	0.004	0.000	0.000	0.000	0.000
128	A	219	TYR	0	0.043	0.016	32.249	0.003	0.003	0.000	0.000	0.000	0.000
129	A	220	SER	0	-0.013	0.009	36.038	0.004	0.004	0.000	0.000	0.000	0.000
130	A	221	ARG	1	0.905	0.934	37.252	0.039	0.039	0.000	0.000	0.000	0.000
131	A	222	VAL	0	0.014	0.020	37.453	0.003	0.003	0.000	0.000	0.000	0.000
132	A	223	PHE	0	-0.069	-0.034	34.873	0.003	0.003	0.000	0.000	0.000	0.000
133	A	224	GLN	0	0.033	0.020	38.110	0.005	0.005	0.000	0.000	0.000	0.000
134	A	225	GLU	-1	-0.901	-0.935	41.242	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	226	ALA	0	0.012	0.012	40.442	0.001	0.001	0.000	0.000	0.000	0.000
136	A	227	LYS	1	0.811	0.882	38.865	0.030	0.030	0.000	0.000	0.000	0.000
137	A	228	ARG	1	0.975	0.980	43.532	0.027	0.027	0.000	0.000	0.000	0.000
138	A	229	GLN	0	0.059	0.025	45.954	0.002	0.002	0.000	0.000	0.000	0.000
139	A	230	LEU	0	-0.003	0.010	41.771	0.001	0.001	0.000	0.000	0.000	0.000
140	A	231	GLN	0	0.007	-0.001	45.461	0.003	0.003	0.000	0.000	0.000	0.000
141	A	232	LYS	1	0.908	0.992	48.443	0.020	0.020	0.000	0.000	0.000	0.000
142	A	233	ILE	0	-0.040	-0.026	47.060	0.000	0.000	0.000	0.000	0.000	0.000
143	A	234	ASP	-1	-0.799	-0.883	51.303	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	235	LYS	1	0.911	0.935	49.901	0.014	0.014	0.000	0.000	0.000	0.000
145	A	236	SER	0	0.017	-0.007	52.479	0.000	0.000	0.000	0.000	0.000	0.000
146	A	237	GLU	-1	-0.872	-0.937	51.238	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	238	GLY	0	-0.007	-0.006	49.824	0.000	0.000	0.000	0.000	0.000	0.000
148	A	239	ARG	1	0.783	0.884	48.438	0.014	0.014	0.000	0.000	0.000	0.000
149	A	240	PHE	0	0.012	0.001	52.982	0.001	0.001	0.000	0.000	0.000	0.000
150	A	241	HIS	0	-0.114	-0.043	51.773	0.001	0.001	0.000	0.000	0.000	0.000
151	A	242	VAL	0	0.027	0.036	55.488	0.001	0.001	0.000	0.000	0.000	0.000
152	A	264	PHE	0	-0.017	-0.005	40.180	0.000	0.000	0.000	0.000	0.000	0.000
153	A	265	CYS	0	0.074	0.042	43.519	0.001	0.001	0.000	0.000	0.000	0.000
154	A	266	LEU	0	0.039	-0.002	40.118	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	267	LYS	1	0.913	0.943	36.593	0.043	0.043	0.000	0.000	0.000	0.000
156	A	268	GLU	-1	-0.811	-0.896	37.907	-0.047	-0.047	0.000	0.000	0.000	0.000
157	A	269	HIS	0	0.054	0.032	38.518	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	270	LYS	1	0.938	0.958	34.308	0.028	0.028	0.000	0.000	0.000	0.000
159	A	271	ALA	0	0.017	0.019	33.231	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	272	LEU	0	0.044	0.020	33.191	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	273	LYS	1	0.903	0.954	28.538	0.048	0.048	0.000	0.000	0.000	0.000
162	A	274	THR	0	-0.006	-0.020	28.128	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	275	LEU	0	-0.008	-0.012	27.934	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	276	GLY	0	0.064	0.025	29.716	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	277	ILE	0	-0.057	-0.023	25.380	0.002	0.002	0.000	0.000	0.000	0.000
166	A	278	ILE	0	-0.038	-0.004	23.779	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	279	MET	0	-0.010	-0.005	24.514	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	280	GLY	0	0.006	0.001	26.128	0.001	0.001	0.000	0.000	0.000	0.000
169	A	281	THR	0	-0.048	-0.006	19.880	0.008	0.008	0.000	0.000	0.000	0.000
170	A	282	PHE	0	0.037	0.010	20.334	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	283	THR	0	-0.001	0.005	22.033	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	284	LEU	0	0.015	-0.011	21.085	0.000	0.000	0.000	0.000	0.000	0.000
173	A	285	CYS	0	-0.059	-0.012	17.247	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	286	TRP	0	0.033	0.019	16.501	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	287	LEU	0	0.038	0.028	20.113	0.009	0.009	0.000	0.000	0.000	0.000
176	A	288	PRO	0	-0.053	-0.040	18.862	0.005	0.005	0.000	0.000	0.000	0.000
177	A	289	PHE	0	-0.014	0.002	17.091	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	290	PHE	0	0.011	0.001	19.899	0.005	0.005	0.000	0.000	0.000	0.000
179	A	291	ILE	0	-0.072	-0.010	23.052	0.020	0.020	0.000	0.000	0.000	0.000
180	A	311	LEU	0	0.033	-0.001	13.817	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	312	ASN	0	0.019	0.003	12.898	0.037	0.037	0.000	0.000	0.000	0.000
182	A	313	TRP	0	0.025	0.014	8.741	-0.049	-0.049	0.000	0.000	0.000	0.000
183	A	314	ILE	0	-0.006	-0.009	10.801	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	315	GLY	0	0.047	0.031	13.088	0.020	0.020	0.000	0.000	0.000	0.000
185	A	316	TYR	0	0.004	-0.014	9.979	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	317	VAL	0	0.037	0.030	10.974	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	318	ASN	0	-0.114	-0.065	13.137	0.051	0.051	0.000	0.000	0.000	0.000
188	A	319	SER	0	0.046	-0.020	13.936	0.017	0.017	0.000	0.000	0.000	0.000
189	A	320	GLY	0	-0.020	0.000	14.807	0.011	0.011	0.000	0.000	0.000	0.000
190	A	321	PHE	0	-0.011	-0.015	15.731	0.039	0.039	0.000	0.000	0.000	0.000
191	A	322	ASN	0	0.089	0.030	18.214	0.037	0.037	0.000	0.000	0.000	0.000
192	A	323	PRO	0	-0.001	0.008	19.014	0.024	0.024	0.000	0.000	0.000	0.000
193	A	324	LEU	0	-0.006	0.003	17.258	0.014	0.014	0.000	0.000	0.000	0.000
194	A	325	ILE	0	-0.038	-0.019	20.782	0.021	0.021	0.000	0.000	0.000	0.000
195	A	326	TYR	0	0.021	-0.028	23.665	0.011	0.011	0.000	0.000	0.000	0.000
196	A	327	CYS	0	-0.021	0.011	23.482	0.009	0.009	0.000	0.000	0.000	0.000
197	A	328	ARG	1	0.946	0.960	25.517	0.023	0.023	0.000	0.000	0.000	0.000
198	A	329	SER	0	-0.020	-0.025	27.734	0.003	0.003	0.000	0.000	0.000	0.000
199	A	330	PRO	0	-0.039	0.036	28.126	0.005	0.005	0.000	0.000	0.000	0.000
200	A	331	ASP	-1	-0.916	-0.967	30.741	-0.051	-0.051	0.000	0.000	0.000	0.000
201	A	332	PHE	0	0.059	0.012	27.286	0.002	0.002	0.000	0.000	0.000	0.000
202	A	333	ARG	1	0.926	0.999	26.582	0.038	0.038	0.000	0.000	0.000	0.000
203	A	334	ILE	0	0.011	-0.004	28.904	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	335	ALA	0	0.015	0.018	30.684	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	336	PHE	0	0.022	-0.010	23.699	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	337	GLN	0	-0.050	-0.025	24.299	0.003	0.003	0.000	0.000	0.000	0.000
207	A	338	GLU	-1	-0.959	-0.997	27.458	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	339	LEU	0	0.013	0.030	27.770	0.003	0.003	0.000	0.000	0.000	0.000
209	A	340	LEU	0	-0.048	-0.011	23.952	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	341	CYS	0	-0.040	-0.029	28.445	0.005	0.005	0.000	0.000	0.000	0.000
211	A	342	LEU	0	0.034	0.020	31.613	0.004	0.004	0.000	0.000	0.000	0.000
212	A	343	ARG	1	1.019	1.024	21.838	0.041	0.041	0.000	0.000	0.000	0.000
213	A	344	ARG	1	0.940	0.954	24.604	0.000	0.000	0.000	0.000	0.000	0.000
214	A	345	SER	0	-0.009	-0.009	30.225	0.003	0.003	0.000	0.000	0.000	0.000
215	A	346	SER	0	0.053	0.051	32.869	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	347	LEU	0	-0.005	-0.019	34.787	0.001	0.001	0.000	0.000	0.000	0.000
217	A	348	LYS	1	0.900	0.970	30.383	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:GLY)