FMO DATABASE

FMODB ID: 52GQZ

Calculation Name: 2R4R-A-Xray372

Preferred Name: Beta-2 adrenergic receptor

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2R4R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2566271.698382
FMO2-HF: Nuclear repulsion	2479735.684959
FMO2-HF: Total energy	-86536.013423
FMO2-MP2: Total energy	-86785.858098

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.
-4.228	-2.776	6.225	-3.057	-4.621	0.005

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 : 0.070 / 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	39	VAL	0	0.015	0.006	3.338	-2.583	-0.563	0.155	-1.043	-1.133	0.006
4	A	40	MET	0	-0.004	-0.002	2.252	-3.040	-4.018	6.068	-1.868	-3.222	-0.001
5	A	41	SER	0	0.031	0.014	3.766	0.491	0.901	0.002	-0.146	-0.266	0.000
6	A	42	LEU	0	-0.011	-0.004	5.974	0.381	0.381	0.000	0.000	0.000	0.000
7	A	43	ILE	0	-0.009	-0.009	6.089	0.193	0.193	0.000	0.000	0.000	0.000
8	A	44	VAL	0	0.042	0.018	7.217	0.121	0.121	0.000	0.000	0.000	0.000
9	A	45	LEU	0	0.030	0.018	10.005	0.145	0.145	0.000	0.000	0.000	0.000
10	A	46	ALA	0	-0.034	-0.009	12.146	0.090	0.090	0.000	0.000	0.000	0.000
11	A	47	ILE	0	0.001	0.017	11.504	0.068	0.068	0.000	0.000	0.000	0.000
12	A	48	VAL	0	0.030	0.034	14.283	0.036	0.036	0.000	0.000	0.000	0.000
13	A	49	PHE	0	0.008	-0.009	16.456	0.049	0.049	0.000	0.000	0.000	0.000
14	A	50	GLY	0	0.010	0.000	17.606	0.031	0.031	0.000	0.000	0.000	0.000
15	A	51	ASN	0	-0.017	-0.042	17.647	0.053	0.053	0.000	0.000	0.000	0.000
16	A	52	VAL	0	0.019	0.013	20.538	0.023	0.023	0.000	0.000	0.000	0.000
17	A	53	LEU	0	-0.040	-0.020	21.741	0.021	0.021	0.000	0.000	0.000	0.000
18	A	54	VAL	0	-0.014	-0.008	23.427	0.017	0.017	0.000	0.000	0.000	0.000
19	A	55	ILE	0	0.030	0.008	24.112	0.014	0.014	0.000	0.000	0.000	0.000
20	A	56	THR	0	-0.040	-0.010	26.466	0.013	0.013	0.000	0.000	0.000	0.000
21	A	57	ALA	0	0.029	0.018	28.199	0.009	0.009	0.000	0.000	0.000	0.000
22	A	58	ILE	0	-0.026	-0.020	29.314	0.008	0.008	0.000	0.000	0.000	0.000
23	A	59	ALA	0	-0.042	-0.024	30.917	0.006	0.006	0.000	0.000	0.000	0.000
24	A	60	LYS	1	0.887	0.942	30.053	0.099	0.099	0.000	0.000	0.000	0.000
25	A	61	PHE	0	0.021	0.024	31.786	0.005	0.005	0.000	0.000	0.000	0.000
26	A	62	GLU	-1	-0.786	-0.884	36.016	-0.060	-0.060	0.000	0.000	0.000	0.000
27	A	63	ARG	1	0.931	0.963	37.794	0.045	0.045	0.000	0.000	0.000	0.000
28	A	64	LEU	0	0.002	0.007	31.507	0.000	0.000	0.000	0.000	0.000	0.000
29	A	65	GLN	0	-0.013	0.009	34.590	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	66	THR	0	-0.011	-0.016	35.724	0.003	0.003	0.000	0.000	0.000	0.000
31	A	67	VAL	0	0.032	0.013	35.477	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	68	THR	0	0.022	0.010	32.326	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	69	ASN	0	0.000	-0.012	31.097	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	70	TYR	0	-0.002	0.000	30.798	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	71	PHE	0	0.015	0.011	30.882	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	72	ILE	0	-0.001	-0.002	26.698	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	73	THR	0	0.007	-0.007	26.280	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	74	SER	0	0.007	0.014	26.394	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	75	LEU	0	0.014	0.001	23.471	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	76	ALA	0	0.001	0.010	22.060	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	77	CYS	0	-0.051	-0.026	21.479	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	78	ALA	0	-0.028	-0.003	21.639	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	79	ASP	-1	-0.771	-0.842	17.355	-0.338	-0.338	0.000	0.000	0.000	0.000
44	A	80	LEU	0	-0.002	-0.004	16.834	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	81	VAL	0	0.003	-0.003	17.448	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	82	MET	0	0.051	0.026	14.770	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	83	GLY	0	0.011	-0.004	13.141	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	84	LEU	0	-0.047	-0.035	13.234	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	85	ALA	0	-0.029	-0.010	15.610	0.013	0.013	0.000	0.000	0.000	0.000
50	A	86	VAL	0	-0.005	0.008	13.389	0.021	0.021	0.000	0.000	0.000	0.000
51	A	87	VAL	0	0.039	0.010	8.520	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	88	PRO	0	-0.045	-0.007	9.146	-0.117	-0.117	0.000	0.000	0.000	0.000
53	A	89	PHE	0	-0.043	-0.026	9.831	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	90	GLY	0	-0.049	0.000	7.611	-0.096	-0.096	0.000	0.000	0.000	0.000
55	A	108	PHE	0	0.046	0.007	21.095	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	109	TRP	0	0.002	-0.004	12.470	0.030	0.030	0.000	0.000	0.000	0.000
57	A	110	THR	0	0.057	0.013	17.688	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	111	SER	0	-0.022	-0.007	19.042	0.007	0.007	0.000	0.000	0.000	0.000
59	A	112	ILE	0	-0.012	-0.009	18.604	0.010	0.010	0.000	0.000	0.000	0.000
60	A	113	ASP	-1	-0.848	-0.904	15.789	-0.329	-0.329	0.000	0.000	0.000	0.000
61	A	114	VAL	0	0.030	0.007	18.434	0.006	0.006	0.000	0.000	0.000	0.000
62	A	115	LEU	0	-0.031	0.003	21.724	0.006	0.006	0.000	0.000	0.000	0.000
63	A	116	CYS	0	-0.034	-0.019	19.297	0.007	0.007	0.000	0.000	0.000	0.000
64	A	117	VAL	0	0.033	0.025	18.507	0.012	0.012	0.000	0.000	0.000	0.000
65	A	118	THR	0	-0.016	-0.030	21.273	0.013	0.013	0.000	0.000	0.000	0.000
66	A	119	ALA	0	0.036	0.031	24.809	0.012	0.012	0.000	0.000	0.000	0.000
67	A	120	SER	0	-0.055	-0.020	22.139	0.009	0.009	0.000	0.000	0.000	0.000
68	A	121	ILE	0	-0.013	-0.007	24.541	0.011	0.011	0.000	0.000	0.000	0.000
69	A	122	GLU	-1	-0.832	-0.917	26.427	-0.084	-0.084	0.000	0.000	0.000	0.000
70	A	123	THR	0	-0.030	-0.035	27.468	0.010	0.010	0.000	0.000	0.000	0.000
71	A	124	LEU	0	-0.059	-0.035	24.777	0.009	0.009	0.000	0.000	0.000	0.000
72	A	125	CYS	0	-0.041	-0.006	29.204	0.011	0.011	0.000	0.000	0.000	0.000
73	A	126	VAL	0	0.033	0.020	32.257	0.008	0.008	0.000	0.000	0.000	0.000
74	A	127	ILE	0	-0.041	-0.022	29.949	0.006	0.006	0.000	0.000	0.000	0.000
75	A	128	ALA	0	0.004	0.006	33.177	0.006	0.006	0.000	0.000	0.000	0.000
76	A	129	VAL	0	0.044	0.022	34.780	0.006	0.006	0.000	0.000	0.000	0.000
77	A	130	ASP	-1	-0.755	-0.850	36.293	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	131	ARG	1	0.765	0.845	35.144	0.066	0.066	0.000	0.000	0.000	0.000
79	A	132	TYR	0	-0.010	-0.011	38.179	0.003	0.003	0.000	0.000	0.000	0.000
80	A	133	PHE	0	0.006	-0.001	40.697	0.004	0.004	0.000	0.000	0.000	0.000
81	A	134	ALA	0	-0.076	-0.034	40.630	0.002	0.002	0.000	0.000	0.000	0.000
82	A	135	ILE	0	-0.067	-0.047	40.082	0.002	0.002	0.000	0.000	0.000	0.000
83	A	136	THR	0	-0.006	0.001	43.981	0.002	0.002	0.000	0.000	0.000	0.000
84	A	137	SER	0	-0.003	0.018	46.062	0.002	0.002	0.000	0.000	0.000	0.000
85	A	138	PRO	0	0.009	0.015	47.939	0.001	0.001	0.000	0.000	0.000	0.000
86	A	139	PHE	0	0.019	-0.014	49.520	0.002	0.002	0.000	0.000	0.000	0.000
87	A	140	LYS	1	0.904	0.957	47.216	0.029	0.029	0.000	0.000	0.000	0.000
88	A	141	TYR	0	0.031	0.017	37.331	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	142	GLN	0	0.007	-0.010	39.717	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	143	SER	0	-0.015	-0.011	40.108	0.003	0.003	0.000	0.000	0.000	0.000
91	A	144	LEU	0	0.024	0.010	42.147	0.000	0.000	0.000	0.000	0.000	0.000
92	A	145	LEU	0	-0.014	-0.001	39.114	0.001	0.001	0.000	0.000	0.000	0.000
93	A	146	THR	0	-0.006	-0.019	40.917	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	147	LYS	1	0.896	0.951	38.645	0.058	0.058	0.000	0.000	0.000	0.000
95	A	148	ASN	0	0.055	0.040	39.299	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	149	LYS	1	0.995	0.989	40.041	0.046	0.046	0.000	0.000	0.000	0.000
97	A	150	ALA	0	0.024	0.020	36.762	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	151	ARG	1	0.939	0.956	35.483	0.072	0.072	0.000	0.000	0.000	0.000
99	A	152	VAL	0	-0.007	0.005	35.874	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	153	ILE	0	0.041	0.012	35.953	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	154	ILE	0	-0.003	0.002	30.925	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	155	LEU	0	-0.021	-0.006	32.266	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	156	MET	0	-0.012	-0.016	33.462	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	157	VAL	0	0.033	0.021	29.545	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	158	TRP	0	-0.032	-0.017	24.490	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	159	ILE	0	0.003	-0.004	29.607	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	160	VAL	0	0.008	0.004	32.129	0.000	0.000	0.000	0.000	0.000	0.000
108	A	161	SER	0	0.002	0.000	26.514	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	162	GLY	0	-0.014	0.002	27.385	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	163	LEU	0	-0.072	-0.027	29.028	0.001	0.001	0.000	0.000	0.000	0.000
111	A	164	THR	0	-0.013	0.004	26.784	0.005	0.005	0.000	0.000	0.000	0.000
112	A	203	SER	0	0.088	0.038	27.748	0.003	0.003	0.000	0.000	0.000	0.000
113	A	204	SER	0	0.039	0.017	26.127	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	205	ILE	0	0.023	0.010	28.070	0.000	0.000	0.000	0.000	0.000	0.000
115	A	206	VAL	0	0.012	0.008	31.527	0.003	0.003	0.000	0.000	0.000	0.000
116	A	207	SER	0	0.031	0.001	27.706	0.002	0.002	0.000	0.000	0.000	0.000
117	A	208	PHE	0	0.011	-0.007	24.055	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	209	TYR	0	-0.001	0.004	27.910	0.004	0.004	0.000	0.000	0.000	0.000
119	A	210	VAL	0	0.019	0.017	30.784	0.004	0.004	0.000	0.000	0.000	0.000
120	A	211	PRO	0	0.032	0.022	29.618	0.004	0.004	0.000	0.000	0.000	0.000
121	A	212	LEU	0	-0.007	-0.003	26.886	0.003	0.003	0.000	0.000	0.000	0.000
122	A	213	VAL	0	-0.019	-0.013	30.596	0.005	0.005	0.000	0.000	0.000	0.000
123	A	214	ILE	0	-0.004	-0.003	33.958	0.005	0.005	0.000	0.000	0.000	0.000
124	A	215	MET	0	-0.007	0.011	27.933	0.006	0.006	0.000	0.000	0.000	0.000
125	A	216	VAL	0	0.025	0.003	30.628	0.003	0.003	0.000	0.000	0.000	0.000
126	A	217	PHE	0	-0.001	-0.002	33.179	0.005	0.005	0.000	0.000	0.000	0.000
127	A	218	VAL	0	-0.007	0.002	36.772	0.004	0.004	0.000	0.000	0.000	0.000
128	A	219	TYR	0	0.018	-0.007	32.819	0.003	0.003	0.000	0.000	0.000	0.000
129	A	220	SER	0	-0.031	-0.007	35.732	0.004	0.004	0.000	0.000	0.000	0.000
130	A	221	ARG	1	0.871	0.918	37.222	0.041	0.041	0.000	0.000	0.000	0.000
131	A	222	VAL	0	0.005	0.011	37.472	0.003	0.003	0.000	0.000	0.000	0.000
132	A	223	PHE	0	-0.038	-0.014	35.236	0.004	0.004	0.000	0.000	0.000	0.000
133	A	224	GLN	0	0.041	0.005	38.452	0.005	0.005	0.000	0.000	0.000	0.000
134	A	225	GLU	-1	-0.808	-0.888	41.653	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	226	ALA	0	0.008	0.002	40.539	0.002	0.002	0.000	0.000	0.000	0.000
136	A	227	LYS	1	0.821	0.904	38.516	0.034	0.034	0.000	0.000	0.000	0.000
137	A	228	ARG	1	0.950	0.982	43.265	0.029	0.029	0.000	0.000	0.000	0.000
138	A	229	GLN	0	0.043	0.017	45.618	0.002	0.002	0.000	0.000	0.000	0.000
139	A	230	LEU	0	-0.038	-0.017	41.639	0.001	0.001	0.000	0.000	0.000	0.000
140	A	231	GLN	0	-0.039	-0.020	45.524	0.003	0.003	0.000	0.000	0.000	0.000
141	A	232	LYS	1	1.008	1.019	48.592	0.021	0.021	0.000	0.000	0.000	0.000
142	A	233	ILE	0	-0.059	-0.019	46.917	0.000	0.000	0.000	0.000	0.000	0.000
143	A	234	ASP	-1	-0.773	-0.867	51.282	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	235	LYS	1	0.885	0.920	50.168	0.016	0.016	0.000	0.000	0.000	0.000
145	A	236	SER	0	0.011	-0.006	53.219	0.001	0.001	0.000	0.000	0.000	0.000
146	A	237	GLU	-1	-0.801	-0.907	51.182	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	238	GLY	0	-0.072	-0.041	49.514	0.000	0.000	0.000	0.000	0.000	0.000
148	A	239	ARG	1	0.780	0.891	48.389	0.016	0.016	0.000	0.000	0.000	0.000
149	A	240	PHE	0	0.008	0.001	52.878	0.001	0.001	0.000	0.000	0.000	0.000
150	A	241	HIS	0	-0.087	-0.024	52.386	0.001	0.001	0.000	0.000	0.000	0.000
151	A	242	VAL	0	0.009	0.014	55.713	0.001	0.001	0.000	0.000	0.000	0.000
152	A	264	PHE	0	0.024	0.010	40.145	0.000	0.000	0.000	0.000	0.000	0.000
153	A	265	CYS	0	0.039	0.026	43.241	0.001	0.001	0.000	0.000	0.000	0.000
154	A	266	LEU	0	0.055	0.017	40.152	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	267	LYS	1	0.883	0.921	37.153	0.045	0.045	0.000	0.000	0.000	0.000
156	A	268	GLU	-1	-0.769	-0.887	37.707	-0.049	-0.049	0.000	0.000	0.000	0.000
157	A	269	HIS	0	0.041	0.036	37.746	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	270	LYS	1	0.933	0.966	34.402	0.031	0.031	0.000	0.000	0.000	0.000
159	A	271	ALA	0	0.005	0.013	33.298	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	272	LEU	0	0.036	0.010	33.040	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	273	LYS	1	0.925	0.976	28.764	0.051	0.051	0.000	0.000	0.000	0.000
162	A	274	THR	0	-0.011	-0.016	27.996	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	275	LEU	0	0.007	0.001	28.079	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	276	GLY	0	0.055	0.028	29.155	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	277	ILE	0	-0.052	-0.031	25.655	0.000	0.000	0.000	0.000	0.000	0.000
166	A	278	ILE	0	-0.034	-0.001	23.752	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	279	MET	0	0.000	-0.004	24.322	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	280	GLY	0	-0.004	0.000	25.792	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	281	THR	0	-0.051	-0.030	19.771	0.002	0.002	0.000	0.000	0.000	0.000
170	A	282	PHE	0	0.042	0.021	20.737	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	283	THR	0	0.005	-0.003	21.968	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	284	LEU	0	0.022	-0.003	21.110	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	285	CYS	0	-0.085	-0.028	17.206	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	286	TRP	0	0.027	0.033	16.381	-0.023	-0.023	0.000	0.000	0.000	0.000
175	A	287	LEU	0	-0.009	0.002	20.236	0.005	0.005	0.000	0.000	0.000	0.000
176	A	288	PRO	0	-0.023	-0.017	18.610	0.005	0.005	0.000	0.000	0.000	0.000
177	A	289	PHE	0	-0.029	0.006	17.048	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	290	PHE	0	0.016	-0.009	19.760	0.009	0.009	0.000	0.000	0.000	0.000
179	A	291	ILE	0	-0.089	-0.025	22.950	0.020	0.020	0.000	0.000	0.000	0.000
180	A	311	LEU	0	0.038	0.004	14.128	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	312	ASN	0	0.014	0.002	12.921	0.020	0.020	0.000	0.000	0.000	0.000
182	A	313	TRP	0	0.019	0.010	9.016	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	314	ILE	0	-0.002	0.000	11.031	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	315	GLY	0	0.057	0.021	13.440	0.012	0.012	0.000	0.000	0.000	0.000
185	A	316	TYR	0	-0.029	-0.043	10.223	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	317	VAL	0	-0.017	0.000	10.741	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	318	ASN	0	0.016	-0.007	12.910	0.052	0.052	0.000	0.000	0.000	0.000
188	A	319	SER	0	-0.014	-0.032	13.958	0.023	0.023	0.000	0.000	0.000	0.000
189	A	320	GLY	0	-0.013	0.001	14.306	0.016	0.016	0.000	0.000	0.000	0.000
190	A	321	PHE	0	-0.037	-0.022	15.215	0.047	0.047	0.000	0.000	0.000	0.000
191	A	322	ASN	0	0.048	0.016	18.010	0.041	0.041	0.000	0.000	0.000	0.000
192	A	323	PRO	0	0.049	0.018	18.693	0.025	0.025	0.000	0.000	0.000	0.000
193	A	324	LEU	0	0.022	0.026	17.270	0.022	0.022	0.000	0.000	0.000	0.000
194	A	325	ILE	0	-0.001	-0.011	20.609	0.021	0.021	0.000	0.000	0.000	0.000
195	A	326	TYR	0	0.003	-0.013	23.640	0.013	0.013	0.000	0.000	0.000	0.000
196	A	327	CYS	0	-0.052	-0.010	23.118	0.009	0.009	0.000	0.000	0.000	0.000
197	A	328	ARG	1	0.918	0.945	25.569	0.037	0.037	0.000	0.000	0.000	0.000
198	A	329	SER	0	-0.039	-0.023	27.507	0.004	0.004	0.000	0.000	0.000	0.000
199	A	330	PRO	0	-0.011	0.029	28.440	0.005	0.005	0.000	0.000	0.000	0.000
200	A	331	ASP	-1	-0.913	-0.966	30.974	-0.055	-0.055	0.000	0.000	0.000	0.000
201	A	332	PHE	0	0.069	0.019	27.470	0.002	0.002	0.000	0.000	0.000	0.000
202	A	333	ARG	1	0.853	0.934	27.649	0.043	0.043	0.000	0.000	0.000	0.000
203	A	334	ILE	0	0.011	0.005	29.115	0.002	0.002	0.000	0.000	0.000	0.000
204	A	335	ALA	0	0.014	0.018	30.810	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	336	PHE	0	0.030	-0.010	23.575	0.000	0.000	0.000	0.000	0.000	0.000
206	A	337	GLN	0	0.008	0.026	24.378	0.005	0.005	0.000	0.000	0.000	0.000
207	A	338	GLU	-1	-0.839	-0.954	27.121	-0.033	-0.033	0.000	0.000	0.000	0.000
208	A	339	LEU	0	0.020	0.029	27.548	0.004	0.004	0.000	0.000	0.000	0.000
209	A	340	LEU	0	-0.040	-0.006	23.822	0.000	0.000	0.000	0.000	0.000	0.000
210	A	341	CYS	0	-0.031	-0.028	28.201	0.005	0.005	0.000	0.000	0.000	0.000
211	A	342	LEU	0	0.038	0.031	31.430	0.004	0.004	0.000	0.000	0.000	0.000
212	A	343	ARG	1	0.987	0.992	21.694	0.054	0.054	0.000	0.000	0.000	0.000
213	A	344	ARG	1	0.882	0.937	25.192	0.010	0.010	0.000	0.000	0.000	0.000
214	A	345	SER	0	0.014	0.006	30.440	0.004	0.004	0.000	0.000	0.000	0.000
215	A	346	SER	0	-0.004	0.015	32.833	0.001	0.001	0.000	0.000	0.000	0.000
216	A	347	LEU	0	-0.041	-0.023	35.271	0.001	0.001	0.000	0.000	0.000	0.000
217	A	348	LYS	1	0.897	0.967	30.766	0.024	0.024	0.000	0.000	0.000	0.000

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