FMO DATABASE

FMODB ID: K9QZ3

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	OptH
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	-2563179.661367
FMO2-HF: Nuclear repulsion	2476648.178726
FMO2-HF: Total energy	-86531.482641
FMO2-MP2: Total energy	-86782.13769

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.
-4.964	-2.38	4.648	-2.51	-4.724	0.006

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 : 0.056 / q_NPA : 0.011

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	0.020	0.008	2.772	-2.303	-0.594	1.579	-1.202	-2.086	0.010
4	A	40	MET	0	-0.005	-0.007	2.600	-3.446	-2.767	3.069	-1.264	-2.485	-0.004
5	A	41	SER	0	0.071	0.047	3.930	-0.024	0.172	0.000	-0.044	-0.153	0.000
6	A	42	LEU	0	-0.033	-0.016	6.320	0.327	0.327	0.000	0.000	0.000	0.000
7	A	43	ILE	0	-0.044	-0.031	6.119	0.199	0.199	0.000	0.000	0.000	0.000
8	A	44	VAL	0	0.062	0.025	8.120	0.077	0.077	0.000	0.000	0.000	0.000
9	A	45	LEU	0	0.033	0.008	10.774	0.119	0.119	0.000	0.000	0.000	0.000
10	A	46	ALA	0	-0.019	-0.012	12.338	0.085	0.085	0.000	0.000	0.000	0.000
11	A	47	ILE	0	-0.030	0.001	11.509	0.055	0.055	0.000	0.000	0.000	0.000
12	A	48	VAL	0	-0.012	0.003	14.575	0.026	0.026	0.000	0.000	0.000	0.000
13	A	49	PHE	0	0.011	0.013	16.943	0.042	0.042	0.000	0.000	0.000	0.000
14	A	50	GLY	0	0.013	0.008	17.956	0.026	0.026	0.000	0.000	0.000	0.000
15	A	51	ASN	0	-0.028	-0.029	17.562	0.043	0.043	0.000	0.000	0.000	0.000
16	A	52	VAL	0	0.016	-0.018	20.706	0.014	0.014	0.000	0.000	0.000	0.000
17	A	53	LEU	0	-0.008	-0.025	22.331	0.018	0.018	0.000	0.000	0.000	0.000
18	A	54	VAL	0	0.007	0.006	23.428	0.015	0.015	0.000	0.000	0.000	0.000
19	A	55	ILE	0	0.059	0.043	24.165	0.012	0.012	0.000	0.000	0.000	0.000
20	A	56	THR	0	-0.022	0.002	27.058	0.010	0.010	0.000	0.000	0.000	0.000
21	A	57	ALA	0	0.010	0.014	28.268	0.008	0.008	0.000	0.000	0.000	0.000
22	A	58	ILE	0	-0.037	-0.001	29.311	0.007	0.007	0.000	0.000	0.000	0.000
23	A	59	ALA	0	-0.079	-0.052	31.126	0.006	0.006	0.000	0.000	0.000	0.000
24	A	60	LYS	1	0.899	0.937	30.538	0.091	0.091	0.000	0.000	0.000	0.000
25	A	61	PHE	0	0.022	0.036	31.750	0.004	0.004	0.000	0.000	0.000	0.000
26	A	62	GLU	-1	-0.868	-0.924	35.846	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	63	ARG	1	0.943	0.962	38.043	0.039	0.039	0.000	0.000	0.000	0.000
28	A	64	LEU	0	-0.031	-0.010	31.664	0.000	0.000	0.000	0.000	0.000	0.000
29	A	65	GLN	0	-0.018	-0.001	34.449	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	66	THR	0	-0.059	-0.050	35.735	0.003	0.003	0.000	0.000	0.000	0.000
31	A	67	VAL	0	0.076	0.035	35.533	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	68	THR	0	0.047	0.027	32.569	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	69	ASN	0	-0.025	-0.037	31.379	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	70	TYR	0	0.012	0.012	31.567	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	71	PHE	0	0.030	0.008	30.939	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	72	ILE	0	-0.021	0.026	26.465	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	73	THR	0	-0.028	-0.019	26.368	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	74	SER	0	-0.007	0.012	27.178	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	75	LEU	0	-0.004	-0.019	23.348	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	76	ALA	0	0.015	0.025	22.283	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	77	CYS	0	-0.006	-0.018	21.637	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	78	ALA	0	-0.013	-0.002	21.725	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	79	ASP	-1	-0.760	-0.827	17.469	-0.306	-0.306	0.000	0.000	0.000	0.000
44	A	80	LEU	0	-0.008	-0.002	16.900	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	81	VAL	0	0.034	0.007	17.681	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	82	MET	0	-0.002	-0.011	14.800	0.003	0.003	0.000	0.000	0.000	0.000
47	A	83	GLY	0	0.039	-0.015	13.502	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	84	LEU	0	-0.073	-0.037	13.384	-0.058	-0.058	0.000	0.000	0.000	0.000
49	A	85	ALA	0	-0.010	-0.013	15.802	0.028	0.028	0.000	0.000	0.000	0.000
50	A	86	VAL	0	0.007	0.024	13.744	0.011	0.011	0.000	0.000	0.000	0.000
51	A	87	VAL	0	0.029	0.033	9.034	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	88	PRO	0	-0.041	0.005	9.557	-0.118	-0.118	0.000	0.000	0.000	0.000
53	A	89	PHE	0	-0.061	-0.031	10.270	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	90	GLY	0	-0.006	0.010	7.168	0.036	0.036	0.000	0.000	0.000	0.000
55	A	108	PHE	0	0.041	0.001	21.867	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	109	TRP	0	-0.002	-0.016	12.484	0.022	0.022	0.000	0.000	0.000	0.000
57	A	110	THR	0	0.044	0.020	17.811	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	111	SER	0	-0.031	-0.007	19.672	0.010	0.010	0.000	0.000	0.000	0.000
59	A	112	ILE	0	-0.014	-0.015	18.661	0.009	0.009	0.000	0.000	0.000	0.000
60	A	113	ASP	-1	-0.904	-0.942	16.324	-0.308	-0.308	0.000	0.000	0.000	0.000
61	A	114	VAL	0	0.073	0.041	19.087	0.002	0.002	0.000	0.000	0.000	0.000
62	A	115	LEU	0	-0.046	0.029	22.320	0.006	0.006	0.000	0.000	0.000	0.000
63	A	116	CYS	0	-0.047	-0.021	20.070	0.004	0.004	0.000	0.000	0.000	0.000
64	A	117	VAL	0	0.042	0.005	18.790	0.009	0.009	0.000	0.000	0.000	0.000
65	A	118	THR	0	-0.061	-0.064	21.814	0.015	0.015	0.000	0.000	0.000	0.000
66	A	119	ALA	0	0.075	0.048	24.912	0.012	0.012	0.000	0.000	0.000	0.000
67	A	120	SER	0	-0.027	0.002	22.751	0.007	0.007	0.000	0.000	0.000	0.000
68	A	121	ILE	0	-0.043	-0.012	25.155	0.009	0.009	0.000	0.000	0.000	0.000
69	A	122	GLU	-1	-0.818	-0.894	26.767	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	123	THR	0	-0.001	-0.042	28.017	0.011	0.011	0.000	0.000	0.000	0.000
71	A	124	LEU	0	-0.082	-0.044	25.656	0.009	0.009	0.000	0.000	0.000	0.000
72	A	125	CYS	0	-0.013	-0.002	29.321	0.010	0.010	0.000	0.000	0.000	0.000
73	A	126	VAL	0	0.030	0.027	32.356	0.007	0.007	0.000	0.000	0.000	0.000
74	A	127	ILE	0	-0.008	0.003	30.748	0.007	0.007	0.000	0.000	0.000	0.000
75	A	128	ALA	0	0.016	0.019	33.021	0.006	0.006	0.000	0.000	0.000	0.000
76	A	129	VAL	0	0.049	0.020	34.688	0.006	0.006	0.000	0.000	0.000	0.000
77	A	130	ASP	-1	-0.809	-0.911	36.587	-0.056	-0.056	0.000	0.000	0.000	0.000
78	A	131	ARG	1	0.828	0.869	35.072	0.060	0.060	0.000	0.000	0.000	0.000
79	A	132	TYR	0	0.020	0.014	38.204	0.004	0.004	0.000	0.000	0.000	0.000
80	A	133	PHE	0	-0.011	-0.040	40.518	0.003	0.003	0.000	0.000	0.000	0.000
81	A	134	ALA	0	-0.063	-0.026	40.920	0.002	0.002	0.000	0.000	0.000	0.000
82	A	135	ILE	0	-0.040	-0.019	40.748	0.002	0.002	0.000	0.000	0.000	0.000
83	A	136	THR	0	-0.077	-0.009	43.841	0.002	0.002	0.000	0.000	0.000	0.000
84	A	137	SER	0	-0.013	0.005	45.870	0.002	0.002	0.000	0.000	0.000	0.000
85	A	138	PRO	0	0.029	0.024	47.769	0.001	0.001	0.000	0.000	0.000	0.000
86	A	139	PHE	0	0.029	-0.015	49.706	0.002	0.002	0.000	0.000	0.000	0.000
87	A	140	LYS	1	0.869	0.935	47.103	0.027	0.027	0.000	0.000	0.000	0.000
88	A	141	TYR	0	0.063	0.040	38.184	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	142	GLN	0	0.002	-0.014	39.392	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	143	SER	0	-0.012	0.005	40.301	0.003	0.003	0.000	0.000	0.000	0.000
91	A	144	LEU	0	0.030	0.021	42.194	0.000	0.000	0.000	0.000	0.000	0.000
92	A	145	LEU	0	-0.048	-0.014	39.277	0.001	0.001	0.000	0.000	0.000	0.000
93	A	146	THR	0	-0.010	-0.025	41.427	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	147	LYS	1	1.002	0.992	39.231	0.052	0.052	0.000	0.000	0.000	0.000
95	A	148	ASN	0	0.109	0.069	39.754	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	149	LYS	1	0.966	0.980	40.552	0.043	0.043	0.000	0.000	0.000	0.000
97	A	150	ALA	0	0.036	0.033	37.376	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	151	ARG	1	0.960	0.948	36.098	0.068	0.068	0.000	0.000	0.000	0.000
99	A	152	VAL	0	-0.008	-0.003	36.479	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	153	ILE	0	0.021	0.012	36.574	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	154	ILE	0	0.003	0.006	32.050	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	155	LEU	0	-0.045	-0.027	32.886	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	156	MET	0	-0.046	-0.041	33.816	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	157	VAL	0	0.028	0.030	30.073	0.001	0.001	0.000	0.000	0.000	0.000
105	A	158	TRP	0	-0.015	0.004	25.203	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	159	ILE	0	0.059	0.022	29.924	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	160	VAL	0	0.013	0.016	32.418	0.001	0.001	0.000	0.000	0.000	0.000
108	A	161	SER	0	0.001	-0.008	27.094	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	162	GLY	0	-0.045	-0.030	27.761	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	163	LEU	0	-0.107	-0.049	29.253	0.000	0.000	0.000	0.000	0.000	0.000
111	A	164	THR	0	-0.016	0.013	27.303	0.007	0.007	0.000	0.000	0.000	0.000
112	A	203	SER	0	0.101	0.037	27.960	0.001	0.001	0.000	0.000	0.000	0.000
113	A	204	SER	0	0.078	0.039	26.444	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	205	ILE	0	0.031	0.014	28.425	0.001	0.001	0.000	0.000	0.000	0.000
115	A	206	VAL	0	-0.023	-0.015	31.243	0.004	0.004	0.000	0.000	0.000	0.000
116	A	207	SER	0	0.032	-0.010	27.303	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	208	PHE	0	0.012	0.005	24.476	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	209	TYR	0	0.016	-0.002	28.281	0.004	0.004	0.000	0.000	0.000	0.000
119	A	210	VAL	0	0.026	0.028	31.101	0.002	0.002	0.000	0.000	0.000	0.000
120	A	211	PRO	0	-0.016	0.013	29.506	0.005	0.005	0.000	0.000	0.000	0.000
121	A	212	LEU	0	0.029	-0.012	27.175	0.001	0.001	0.000	0.000	0.000	0.000
122	A	213	VAL	0	-0.094	-0.037	30.743	0.005	0.005	0.000	0.000	0.000	0.000
123	A	214	ILE	0	0.012	0.002	33.987	0.005	0.005	0.000	0.000	0.000	0.000
124	A	215	MET	0	0.016	0.036	28.083	0.006	0.006	0.000	0.000	0.000	0.000
125	A	216	VAL	0	0.027	0.009	30.736	0.001	0.001	0.000	0.000	0.000	0.000
126	A	217	PHE	0	-0.027	-0.033	33.368	0.005	0.005	0.000	0.000	0.000	0.000
127	A	218	VAL	0	-0.001	0.017	36.730	0.004	0.004	0.000	0.000	0.000	0.000
128	A	219	TYR	0	0.024	0.023	31.586	0.003	0.003	0.000	0.000	0.000	0.000
129	A	220	SER	0	-0.012	0.009	36.075	0.004	0.004	0.000	0.000	0.000	0.000
130	A	221	ARG	1	0.968	0.973	37.254	0.039	0.039	0.000	0.000	0.000	0.000
131	A	222	VAL	0	0.006	0.008	37.816	0.003	0.003	0.000	0.000	0.000	0.000
132	A	223	PHE	0	-0.077	-0.036	35.109	0.003	0.003	0.000	0.000	0.000	0.000
133	A	224	GLN	0	0.031	0.028	38.096	0.004	0.004	0.000	0.000	0.000	0.000
134	A	225	GLU	-1	-0.997	-0.988	41.254	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	226	ALA	0	0.035	0.016	40.529	0.001	0.001	0.000	0.000	0.000	0.000
136	A	227	LYS	1	0.858	0.913	39.808	0.027	0.027	0.000	0.000	0.000	0.000
137	A	228	ARG	1	0.975	0.983	43.590	0.025	0.025	0.000	0.000	0.000	0.000
138	A	229	GLN	0	0.087	0.037	45.806	0.002	0.002	0.000	0.000	0.000	0.000
139	A	230	LEU	0	-0.032	-0.009	41.877	0.001	0.001	0.000	0.000	0.000	0.000
140	A	231	GLN	0	-0.019	-0.032	45.469	0.003	0.003	0.000	0.000	0.000	0.000
141	A	232	LYS	1	0.914	0.998	48.461	0.019	0.019	0.000	0.000	0.000	0.000
142	A	233	ILE	0	-0.024	-0.021	46.957	0.000	0.000	0.000	0.000	0.000	0.000
143	A	234	ASP	-1	-0.817	-0.906	51.297	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	235	LYS	1	0.939	0.964	49.589	0.013	0.013	0.000	0.000	0.000	0.000
145	A	236	SER	0	0.058	0.032	52.450	0.000	0.000	0.000	0.000	0.000	0.000
146	A	237	GLU	-1	-0.913	-0.960	51.345	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	238	GLY	0	-0.007	-0.005	49.827	0.000	0.000	0.000	0.000	0.000	0.000
148	A	239	ARG	1	0.720	0.855	49.033	0.013	0.013	0.000	0.000	0.000	0.000
149	A	240	PHE	0	0.012	0.001	52.846	0.001	0.001	0.000	0.000	0.000	0.000
150	A	241	HIS	0	-0.059	-0.024	51.172	0.001	0.001	0.000	0.000	0.000	0.000
151	A	242	VAL	0	0.044	0.053	55.590	0.000	0.000	0.000	0.000	0.000	0.000
152	A	264	PHE	0	-0.008	-0.005	40.218	0.000	0.000	0.000	0.000	0.000	0.000
153	A	265	CYS	0	0.065	0.050	43.469	0.001	0.001	0.000	0.000	0.000	0.000
154	A	266	LEU	0	0.029	-0.007	39.873	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	267	LYS	1	0.983	0.992	35.691	0.041	0.041	0.000	0.000	0.000	0.000
156	A	268	GLU	-1	-0.872	-0.944	37.970	-0.043	-0.043	0.000	0.000	0.000	0.000
157	A	269	HIS	0	0.015	-0.003	38.564	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	270	LYS	1	0.929	0.950	34.377	0.027	0.027	0.000	0.000	0.000	0.000
159	A	271	ALA	0	0.005	0.011	33.295	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	272	LEU	0	0.058	0.021	33.163	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	273	LYS	1	0.942	0.988	29.107	0.043	0.043	0.000	0.000	0.000	0.000
162	A	274	THR	0	-0.061	-0.035	28.780	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	275	LEU	0	0.020	-0.018	27.991	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	276	GLY	0	0.103	0.029	29.758	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	277	ILE	0	-0.083	-0.033	24.863	0.001	0.001	0.000	0.000	0.000	0.000
166	A	278	ILE	0	-0.025	0.015	24.003	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	279	MET	0	-0.009	-0.025	24.417	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	280	GLY	0	-0.019	-0.003	26.104	0.000	0.000	0.000	0.000	0.000	0.000
169	A	281	THR	0	-0.043	-0.012	19.853	0.007	0.007	0.000	0.000	0.000	0.000
170	A	282	PHE	0	0.026	0.006	20.175	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	283	THR	0	-0.019	0.015	22.039	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	284	LEU	0	0.010	-0.024	21.163	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	285	CYS	0	-0.067	-0.015	17.350	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	286	TRP	0	0.044	0.022	16.835	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	287	LEU	0	0.013	0.013	20.114	0.007	0.007	0.000	0.000	0.000	0.000
176	A	288	PRO	0	-0.038	-0.032	18.968	0.004	0.004	0.000	0.000	0.000	0.000
177	A	289	PHE	0	-0.017	0.009	17.132	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	290	PHE	0	0.009	-0.001	19.895	0.003	0.003	0.000	0.000	0.000	0.000
179	A	291	ILE	0	-0.057	-0.007	23.168	0.014	0.014	0.000	0.000	0.000	0.000
180	A	311	LEU	0	0.040	0.007	13.039	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	312	ASN	0	0.024	0.000	12.878	0.036	0.036	0.000	0.000	0.000	0.000
182	A	313	TRP	0	0.019	0.015	8.757	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	314	ILE	0	-0.003	-0.009	10.827	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	315	GLY	0	0.046	0.025	13.118	0.018	0.018	0.000	0.000	0.000	0.000
185	A	316	TYR	0	0.025	-0.008	9.714	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	317	VAL	0	0.039	0.037	11.125	0.001	0.001	0.000	0.000	0.000	0.000
187	A	318	ASN	0	-0.093	-0.057	13.132	0.048	0.048	0.000	0.000	0.000	0.000
188	A	319	SER	0	0.051	-0.017	13.829	0.014	0.014	0.000	0.000	0.000	0.000
189	A	320	GLY	0	-0.030	-0.009	14.797	0.011	0.011	0.000	0.000	0.000	0.000
190	A	321	PHE	0	-0.006	-0.012	15.722	0.038	0.038	0.000	0.000	0.000	0.000
191	A	322	ASN	0	0.095	0.034	18.185	0.039	0.039	0.000	0.000	0.000	0.000
192	A	323	PRO	0	-0.005	0.003	19.079	0.023	0.023	0.000	0.000	0.000	0.000
193	A	324	LEU	0	-0.006	0.007	17.199	0.014	0.014	0.000	0.000	0.000	0.000
194	A	325	ILE	0	-0.028	-0.017	20.823	0.020	0.020	0.000	0.000	0.000	0.000
195	A	326	TYR	0	0.043	-0.035	23.698	0.012	0.012	0.000	0.000	0.000	0.000
196	A	327	CYS	0	-0.005	0.016	23.368	0.009	0.009	0.000	0.000	0.000	0.000
197	A	328	ARG	1	0.921	0.946	25.802	0.020	0.020	0.000	0.000	0.000	0.000
198	A	329	SER	0	-0.037	-0.028	27.713	0.003	0.003	0.000	0.000	0.000	0.000
199	A	330	PRO	0	-0.092	0.016	28.087	0.005	0.005	0.000	0.000	0.000	0.000
200	A	331	ASP	-1	-0.896	-0.960	30.767	-0.048	-0.048	0.000	0.000	0.000	0.000
201	A	332	PHE	0	0.055	0.012	27.229	0.001	0.001	0.000	0.000	0.000	0.000
202	A	333	ARG	1	0.909	0.986	26.705	0.036	0.036	0.000	0.000	0.000	0.000
203	A	334	ILE	0	0.025	0.010	28.906	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	335	ALA	0	0.036	0.024	30.469	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	336	PHE	0	0.012	-0.022	24.063	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	337	GLN	0	-0.057	-0.024	25.833	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	338	GLU	-1	-0.966	-1.008	27.451	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	339	LEU	0	0.018	0.047	27.232	0.003	0.003	0.000	0.000	0.000	0.000
209	A	340	LEU	0	-0.066	-0.020	23.849	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	341	CYS	0	-0.032	-0.026	28.439	0.005	0.005	0.000	0.000	0.000	0.000
211	A	342	LEU	0	0.044	0.022	31.591	0.004	0.004	0.000	0.000	0.000	0.000
212	A	343	ARG	1	1.000	1.011	22.353	0.034	0.034	0.000	0.000	0.000	0.000
213	A	344	ARG	1	0.904	0.937	24.360	0.000	0.000	0.000	0.000	0.000	0.000
214	A	345	SER	0	-0.016	-0.021	30.230	0.003	0.003	0.000	0.000	0.000	0.000
215	A	346	SER	0	0.039	0.056	32.894	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	347	LEU	0	0.017	-0.008	34.836	0.001	0.001	0.000	0.000	0.000	0.000
217	A	348	LYS	1	0.946	0.996	30.055	0.005	0.005	0.000	0.000	0.000	0.000

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