FMO DATABASE

FMODB ID: QY54Y

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	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	-2564624.63741
FMO2-HF: Nuclear repulsion	2478088.748596
FMO2-HF: Total energy	-86535.888814
FMO2-MP2: Total energy	-86785.712162

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.
-4.356	-2.613	5.775	-2.983	-4.536	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 : 0.068 / q_NPA : 0.017

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	0.007	3.365	-2.565	-0.545	0.140	-1.042	-1.118	0.006
4	A	40	MET	0	-0.005	-0.003	2.280	-3.163	-3.850	5.633	-1.795	-3.152	-0.001
5	A	41	SER	0	0.031	0.014	3.760	0.483	0.893	0.002	-0.146	-0.266	0.000
6	A	42	LEU	0	-0.011	-0.004	5.970	0.381	0.381	0.000	0.000	0.000	0.000
7	A	43	ILE	0	-0.011	-0.010	6.074	0.194	0.194	0.000	0.000	0.000	0.000
8	A	44	VAL	0	0.041	0.017	7.207	0.121	0.121	0.000	0.000	0.000	0.000
9	A	45	LEU	0	0.032	0.019	9.995	0.144	0.144	0.000	0.000	0.000	0.000
10	A	46	ALA	0	-0.033	-0.008	12.151	0.089	0.089	0.000	0.000	0.000	0.000
11	A	47	ILE	0	0.000	0.017	11.454	0.068	0.068	0.000	0.000	0.000	0.000
12	A	48	VAL	0	0.030	0.033	14.300	0.036	0.036	0.000	0.000	0.000	0.000
13	A	49	PHE	0	0.009	-0.007	16.477	0.048	0.048	0.000	0.000	0.000	0.000
14	A	50	GLY	0	0.008	-0.001	17.592	0.031	0.031	0.000	0.000	0.000	0.000
15	A	51	ASN	0	-0.022	-0.044	17.624	0.053	0.053	0.000	0.000	0.000	0.000
16	A	52	VAL	0	0.021	0.014	20.549	0.022	0.022	0.000	0.000	0.000	0.000
17	A	53	LEU	0	-0.035	-0.015	21.701	0.021	0.021	0.000	0.000	0.000	0.000
18	A	54	VAL	0	-0.025	-0.015	23.368	0.017	0.017	0.000	0.000	0.000	0.000
19	A	55	ILE	0	0.023	0.003	24.123	0.013	0.013	0.000	0.000	0.000	0.000
20	A	56	THR	0	0.003	-0.001	26.519	0.011	0.011	0.000	0.000	0.000	0.000
21	A	57	ALA	0	-0.023	0.000	28.204	0.009	0.009	0.000	0.000	0.000	0.000
22	A	58	ILE	0	-0.046	-0.031	29.322	0.009	0.009	0.000	0.000	0.000	0.000
23	A	59	ALA	0	-0.042	-0.026	30.736	0.006	0.006	0.000	0.000	0.000	0.000
24	A	60	LYS	1	0.793	0.871	32.432	0.068	0.068	0.000	0.000	0.000	0.000
25	A	61	PHE	0	0.086	0.066	31.611	0.003	0.003	0.000	0.000	0.000	0.000
26	A	62	GLU	-1	-0.817	-0.895	35.781	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	63	ARG	1	0.950	0.966	37.643	0.045	0.045	0.000	0.000	0.000	0.000
28	A	64	LEU	0	0.022	0.022	31.419	0.001	0.001	0.000	0.000	0.000	0.000
29	A	65	GLN	0	-0.021	0.028	34.468	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	66	THR	0	-0.002	-0.015	35.686	0.002	0.002	0.000	0.000	0.000	0.000
31	A	67	VAL	0	0.022	0.008	35.470	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	68	THR	0	0.029	0.011	32.354	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	69	ASN	0	-0.009	-0.016	31.115	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	70	TYR	0	0.032	0.027	30.778	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	71	PHE	0	0.011	0.010	30.831	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	72	ILE	0	0.002	-0.001	26.613	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	73	THR	0	0.018	-0.001	26.241	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	74	SER	0	0.005	0.012	26.316	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	75	LEU	0	0.008	-0.001	23.410	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	76	ALA	0	0.008	0.015	21.997	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	77	CYS	0	-0.052	-0.026	21.445	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	78	ALA	0	-0.040	-0.008	21.623	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	79	ASP	-1	-0.765	-0.841	17.254	-0.342	-0.342	0.000	0.000	0.000	0.000
44	A	80	LEU	0	0.001	-0.002	16.813	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	81	VAL	0	0.004	-0.003	17.464	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	82	MET	0	0.050	0.024	14.744	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	83	GLY	0	0.011	-0.004	13.136	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	84	LEU	0	-0.045	-0.033	13.258	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	85	ALA	0	-0.029	-0.009	15.643	0.014	0.014	0.000	0.000	0.000	0.000
50	A	86	VAL	0	-0.005	0.008	13.349	0.021	0.021	0.000	0.000	0.000	0.000
51	A	87	VAL	0	0.040	0.011	8.482	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	88	PRO	0	-0.048	-0.008	9.186	-0.117	-0.117	0.000	0.000	0.000	0.000
53	A	89	PHE	0	-0.044	-0.024	10.050	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	90	GLY	0	-0.047	-0.002	7.644	-0.090	-0.090	0.000	0.000	0.000	0.000
55	A	108	PHE	0	0.045	0.007	21.118	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	109	TRP	0	0.006	-0.003	12.460	0.030	0.030	0.000	0.000	0.000	0.000
57	A	110	THR	0	0.052	0.010	17.654	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	111	SER	0	-0.023	-0.008	19.021	0.007	0.007	0.000	0.000	0.000	0.000
59	A	112	ILE	0	-0.010	-0.009	18.614	0.010	0.010	0.000	0.000	0.000	0.000
60	A	113	ASP	-1	-0.849	-0.905	15.772	-0.328	-0.328	0.000	0.000	0.000	0.000
61	A	114	VAL	0	0.029	0.007	18.420	0.006	0.006	0.000	0.000	0.000	0.000
62	A	115	LEU	0	-0.032	0.002	21.720	0.006	0.006	0.000	0.000	0.000	0.000
63	A	116	CYS	0	-0.032	-0.016	19.250	0.007	0.007	0.000	0.000	0.000	0.000
64	A	117	VAL	0	0.032	0.024	18.444	0.012	0.012	0.000	0.000	0.000	0.000
65	A	118	THR	0	-0.016	-0.029	21.232	0.013	0.013	0.000	0.000	0.000	0.000
66	A	119	ALA	0	0.036	0.031	24.770	0.012	0.012	0.000	0.000	0.000	0.000
67	A	120	SER	0	-0.054	-0.020	22.097	0.009	0.009	0.000	0.000	0.000	0.000
68	A	121	ILE	0	-0.009	-0.006	24.498	0.011	0.011	0.000	0.000	0.000	0.000
69	A	122	GLU	-1	-0.830	-0.916	26.388	-0.084	-0.084	0.000	0.000	0.000	0.000
70	A	123	THR	0	-0.033	-0.036	27.421	0.011	0.011	0.000	0.000	0.000	0.000
71	A	124	LEU	0	-0.058	-0.035	24.735	0.009	0.009	0.000	0.000	0.000	0.000
72	A	125	CYS	0	-0.043	-0.005	29.159	0.011	0.011	0.000	0.000	0.000	0.000
73	A	126	VAL	0	0.028	0.018	32.217	0.008	0.008	0.000	0.000	0.000	0.000
74	A	127	ILE	0	-0.041	-0.023	29.897	0.006	0.006	0.000	0.000	0.000	0.000
75	A	128	ALA	0	0.006	0.008	33.142	0.006	0.006	0.000	0.000	0.000	0.000
76	A	129	VAL	0	0.045	0.023	34.743	0.006	0.006	0.000	0.000	0.000	0.000
77	A	130	ASP	-1	-0.750	-0.847	36.238	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	131	ARG	1	0.761	0.841	35.150	0.066	0.066	0.000	0.000	0.000	0.000
79	A	132	TYR	0	0.024	0.012	38.124	0.003	0.003	0.000	0.000	0.000	0.000
80	A	133	PHE	0	0.001	-0.001	40.578	0.004	0.004	0.000	0.000	0.000	0.000
81	A	134	ALA	0	-0.076	-0.034	40.568	0.002	0.002	0.000	0.000	0.000	0.000
82	A	135	ILE	0	-0.064	-0.042	39.786	0.002	0.002	0.000	0.000	0.000	0.000
83	A	136	THR	0	-0.014	-0.008	43.822	0.002	0.002	0.000	0.000	0.000	0.000
84	A	137	SER	0	-0.007	0.016	45.995	0.002	0.002	0.000	0.000	0.000	0.000
85	A	138	PRO	0	0.008	0.016	47.830	0.001	0.001	0.000	0.000	0.000	0.000
86	A	139	PHE	0	0.022	-0.014	49.457	0.002	0.002	0.000	0.000	0.000	0.000
87	A	140	LYS	1	0.902	0.957	47.148	0.029	0.029	0.000	0.000	0.000	0.000
88	A	141	TYR	0	0.021	0.014	37.258	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	142	GLN	0	0.018	-0.004	39.677	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	143	SER	0	-0.011	-0.007	40.094	0.003	0.003	0.000	0.000	0.000	0.000
91	A	144	LEU	0	0.019	0.007	42.100	0.000	0.000	0.000	0.000	0.000	0.000
92	A	145	LEU	0	-0.012	0.002	39.180	0.001	0.001	0.000	0.000	0.000	0.000
93	A	146	THR	0	-0.001	-0.016	40.948	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	147	LYS	1	0.907	0.942	38.429	0.058	0.058	0.000	0.000	0.000	0.000
95	A	148	ASN	0	0.049	0.038	39.276	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	149	LYS	1	1.002	0.996	40.128	0.046	0.046	0.000	0.000	0.000	0.000
97	A	150	ALA	0	0.030	0.020	36.793	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	151	ARG	1	0.929	0.957	35.518	0.072	0.072	0.000	0.000	0.000	0.000
99	A	152	VAL	0	0.003	0.006	35.840	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	153	ILE	0	0.045	0.013	35.813	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	154	ILE	0	0.002	-0.001	31.138	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	155	LEU	0	-0.023	-0.005	32.262	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	156	MET	0	-0.013	-0.015	33.468	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	157	VAL	0	0.030	0.018	29.543	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	158	TRP	0	-0.032	-0.016	24.269	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	159	ILE	0	0.003	-0.004	29.586	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	160	VAL	0	0.006	0.003	32.084	0.000	0.000	0.000	0.000	0.000	0.000
108	A	161	SER	0	0.003	0.001	26.479	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	162	GLY	0	-0.013	0.002	27.350	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	163	LEU	0	-0.072	-0.027	28.996	0.001	0.001	0.000	0.000	0.000	0.000
111	A	164	THR	0	-0.012	0.004	26.732	0.006	0.006	0.000	0.000	0.000	0.000
112	A	203	SER	0	0.089	0.037	27.738	0.003	0.003	0.000	0.000	0.000	0.000
113	A	204	SER	0	0.039	0.017	26.106	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	205	ILE	0	0.023	0.010	28.044	0.001	0.001	0.000	0.000	0.000	0.000
115	A	206	VAL	0	0.012	0.008	31.473	0.003	0.003	0.000	0.000	0.000	0.000
116	A	207	SER	0	0.029	0.000	27.689	0.002	0.002	0.000	0.000	0.000	0.000
117	A	208	PHE	0	0.010	-0.007	24.016	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	209	TYR	0	0.001	0.004	27.880	0.004	0.004	0.000	0.000	0.000	0.000
119	A	210	VAL	0	0.018	0.016	30.771	0.004	0.004	0.000	0.000	0.000	0.000
120	A	211	PRO	0	0.030	0.021	29.577	0.004	0.004	0.000	0.000	0.000	0.000
121	A	212	LEU	0	-0.006	-0.003	26.853	0.003	0.003	0.000	0.000	0.000	0.000
122	A	213	VAL	0	-0.019	-0.012	30.559	0.005	0.005	0.000	0.000	0.000	0.000
123	A	214	ILE	0	-0.003	-0.004	33.924	0.005	0.005	0.000	0.000	0.000	0.000
124	A	215	MET	0	-0.006	0.011	27.787	0.006	0.006	0.000	0.000	0.000	0.000
125	A	216	VAL	0	0.024	0.002	30.582	0.003	0.003	0.000	0.000	0.000	0.000
126	A	217	PHE	0	0.000	-0.002	33.125	0.005	0.005	0.000	0.000	0.000	0.000
127	A	218	VAL	0	-0.010	0.000	36.724	0.004	0.004	0.000	0.000	0.000	0.000
128	A	219	TYR	0	0.018	-0.008	32.770	0.003	0.003	0.000	0.000	0.000	0.000
129	A	220	SER	0	-0.030	-0.006	35.679	0.004	0.004	0.000	0.000	0.000	0.000
130	A	221	ARG	1	0.875	0.920	37.189	0.041	0.041	0.000	0.000	0.000	0.000
131	A	222	VAL	0	0.004	0.013	37.338	0.003	0.003	0.000	0.000	0.000	0.000
132	A	223	PHE	0	-0.035	-0.013	35.169	0.004	0.004	0.000	0.000	0.000	0.000
133	A	224	GLN	0	0.042	0.006	38.386	0.005	0.005	0.000	0.000	0.000	0.000
134	A	225	GLU	-1	-0.836	-0.909	41.572	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	226	ALA	0	0.006	0.001	40.449	0.002	0.002	0.000	0.000	0.000	0.000
136	A	227	LYS	1	0.820	0.903	38.368	0.034	0.034	0.000	0.000	0.000	0.000
137	A	228	ARG	1	0.953	0.983	43.173	0.029	0.029	0.000	0.000	0.000	0.000
138	A	229	GLN	0	0.040	0.015	45.564	0.002	0.002	0.000	0.000	0.000	0.000
139	A	230	LEU	0	-0.039	-0.016	41.541	0.001	0.001	0.000	0.000	0.000	0.000
140	A	231	GLN	0	-0.038	-0.018	45.466	0.003	0.003	0.000	0.000	0.000	0.000
141	A	232	LYS	1	1.008	1.019	48.520	0.021	0.021	0.000	0.000	0.000	0.000
142	A	233	ILE	0	-0.061	-0.020	46.829	0.000	0.000	0.000	0.000	0.000	0.000
143	A	234	ASP	-1	-0.776	-0.870	51.186	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	235	LYS	1	0.881	0.917	50.295	0.016	0.016	0.000	0.000	0.000	0.000
145	A	236	SER	0	0.017	-0.006	53.229	0.001	0.001	0.000	0.000	0.000	0.000
146	A	237	GLU	-1	-0.803	-0.910	50.973	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	238	GLY	0	-0.075	-0.043	49.442	0.000	0.000	0.000	0.000	0.000	0.000
148	A	239	ARG	1	0.793	0.901	48.439	0.016	0.016	0.000	0.000	0.000	0.000
149	A	240	PHE	0	-0.002	0.012	52.802	0.001	0.001	0.000	0.000	0.000	0.000
150	A	241	HIS	0	-0.076	-0.027	52.130	0.001	0.001	0.000	0.000	0.000	0.000
151	A	242	VAL	0	-0.002	0.006	55.826	0.001	0.001	0.000	0.000	0.000	0.000
152	A	264	PHE	0	0.021	0.010	40.032	0.000	0.000	0.000	0.000	0.000	0.000
153	A	265	CYS	0	0.033	0.022	43.141	0.001	0.001	0.000	0.000	0.000	0.000
154	A	266	LEU	0	0.050	0.013	40.097	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	267	LYS	1	0.911	0.944	36.732	0.045	0.045	0.000	0.000	0.000	0.000
156	A	268	GLU	-1	-0.773	-0.896	37.684	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	269	HIS	0	0.042	0.032	37.607	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	270	LYS	1	0.933	0.964	34.206	0.031	0.031	0.000	0.000	0.000	0.000
159	A	271	ALA	0	0.008	0.016	33.136	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	272	LEU	0	0.039	0.010	32.933	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	273	LYS	1	0.923	0.975	28.660	0.051	0.051	0.000	0.000	0.000	0.000
162	A	274	THR	0	-0.011	-0.015	28.033	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	275	LEU	0	0.006	0.001	27.996	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	276	GLY	0	0.054	0.027	29.066	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	277	ILE	0	-0.053	-0.032	25.547	0.000	0.000	0.000	0.000	0.000	0.000
166	A	278	ILE	0	-0.035	-0.001	23.754	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	279	MET	0	-0.002	-0.006	24.290	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	280	GLY	0	-0.004	0.000	25.756	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	281	THR	0	-0.050	-0.029	19.730	0.002	0.002	0.000	0.000	0.000	0.000
170	A	282	PHE	0	0.042	0.020	20.666	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	283	THR	0	0.005	-0.003	21.931	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	284	LEU	0	0.022	-0.004	21.029	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	285	CYS	0	-0.085	-0.028	17.165	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	286	TRP	0	0.030	0.034	16.336	-0.023	-0.023	0.000	0.000	0.000	0.000
175	A	287	LEU	0	-0.007	0.003	20.193	0.005	0.005	0.000	0.000	0.000	0.000
176	A	288	PRO	0	-0.026	-0.019	18.507	0.006	0.006	0.000	0.000	0.000	0.000
177	A	289	PHE	0	-0.031	0.005	17.026	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	290	PHE	0	0.016	-0.010	19.765	0.010	0.010	0.000	0.000	0.000	0.000
179	A	291	ILE	0	-0.088	-0.024	22.963	0.020	0.020	0.000	0.000	0.000	0.000
180	A	311	LEU	0	0.036	0.003	14.042	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	312	ASN	0	0.014	0.002	12.895	0.021	0.021	0.000	0.000	0.000	0.000
182	A	313	TRP	0	0.020	0.010	8.959	-0.037	-0.037	0.000	0.000	0.000	0.000
183	A	314	ILE	0	-0.002	0.000	10.973	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	315	GLY	0	0.057	0.022	13.383	0.011	0.011	0.000	0.000	0.000	0.000
185	A	316	TYR	0	-0.032	-0.043	10.163	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	317	VAL	0	-0.018	-0.001	10.723	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	318	ASN	0	0.015	-0.009	12.888	0.053	0.053	0.000	0.000	0.000	0.000
188	A	319	SER	0	-0.014	-0.032	13.891	0.023	0.023	0.000	0.000	0.000	0.000
189	A	320	GLY	0	-0.008	0.004	14.311	0.016	0.016	0.000	0.000	0.000	0.000
190	A	321	PHE	0	-0.036	-0.022	15.215	0.047	0.047	0.000	0.000	0.000	0.000
191	A	322	ASN	0	0.049	0.016	18.002	0.039	0.039	0.000	0.000	0.000	0.000
192	A	323	PRO	0	0.054	0.018	18.611	0.025	0.025	0.000	0.000	0.000	0.000
193	A	324	LEU	0	0.021	0.026	17.142	0.022	0.022	0.000	0.000	0.000	0.000
194	A	325	ILE	0	-0.005	-0.010	20.518	0.022	0.022	0.000	0.000	0.000	0.000
195	A	326	TYR	0	0.020	-0.012	23.555	0.014	0.014	0.000	0.000	0.000	0.000
196	A	327	CYS	0	-0.045	-0.005	23.108	0.008	0.008	0.000	0.000	0.000	0.000
197	A	328	ARG	1	0.918	0.943	25.309	0.037	0.037	0.000	0.000	0.000	0.000
198	A	329	SER	0	-0.037	-0.019	27.517	0.004	0.004	0.000	0.000	0.000	0.000
199	A	330	PRO	0	-0.013	0.030	28.352	0.005	0.005	0.000	0.000	0.000	0.000
200	A	331	ASP	-1	-0.925	-0.974	30.883	-0.055	-0.055	0.000	0.000	0.000	0.000
201	A	332	PHE	0	0.062	0.017	27.537	0.003	0.003	0.000	0.000	0.000	0.000
202	A	333	ARG	1	0.860	0.940	27.616	0.044	0.044	0.000	0.000	0.000	0.000
203	A	334	ILE	0	0.011	0.007	29.053	0.002	0.002	0.000	0.000	0.000	0.000
204	A	335	ALA	0	0.011	0.016	30.803	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	336	PHE	0	0.036	-0.007	23.590	0.000	0.000	0.000	0.000	0.000	0.000
206	A	337	GLN	0	0.005	0.026	24.242	0.005	0.005	0.000	0.000	0.000	0.000
207	A	338	GLU	-1	-0.844	-0.957	27.083	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	339	LEU	0	0.029	0.034	27.475	0.004	0.004	0.000	0.000	0.000	0.000
209	A	340	LEU	0	-0.035	-0.002	23.814	0.000	0.000	0.000	0.000	0.000	0.000
210	A	341	CYS	0	-0.033	-0.028	28.191	0.005	0.005	0.000	0.000	0.000	0.000
211	A	342	LEU	0	0.035	0.030	31.421	0.004	0.004	0.000	0.000	0.000	0.000
212	A	343	ARG	1	0.989	0.992	21.653	0.055	0.055	0.000	0.000	0.000	0.000
213	A	344	ARG	1	0.882	0.936	25.160	0.010	0.010	0.000	0.000	0.000	0.000
214	A	345	SER	0	0.014	0.007	30.444	0.004	0.004	0.000	0.000	0.000	0.000
215	A	346	SER	0	-0.005	0.014	32.797	0.001	0.001	0.000	0.000	0.000	0.000
216	A	347	LEU	0	-0.043	-0.024	35.218	0.001	0.001	0.000	0.000	0.000	0.000
217	A	348	LYS	1	0.897	0.967	30.757	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)