FMO DATABASE

FMODB ID: 49GKN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2561054.560334
FMO2-HF: Nuclear repulsion	2474521.016394
FMO2-HF: Total energy	-86533.54394
FMO2-MP2: Total energy	-86783.805568

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.
-4.863	-2.016	4.696	-2.613	-4.931	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 : 0.070 / 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	0.022	0.008	2.747	-2.719	-0.845	1.477	-1.263	-2.089	0.010
4	A	40	MET	0	-0.003	-0.005	2.283	-3.262	-2.540	3.218	-1.290	-2.650	-0.002
5	A	41	SER	0	0.053	0.039	3.908	0.446	0.697	0.001	-0.060	-0.192	0.000
6	A	42	LEU	0	-0.033	-0.014	6.326	0.320	0.320	0.000	0.000	0.000	0.000
7	A	43	ILE	0	-0.048	-0.036	5.975	0.204	0.204	0.000	0.000	0.000	0.000
8	A	44	VAL	0	0.054	0.029	8.104	0.082	0.082	0.000	0.000	0.000	0.000
9	A	45	LEU	0	0.037	0.009	10.780	0.124	0.124	0.000	0.000	0.000	0.000
10	A	46	ALA	0	-0.021	-0.012	12.296	0.088	0.088	0.000	0.000	0.000	0.000
11	A	47	ILE	0	-0.039	0.008	12.067	0.052	0.052	0.000	0.000	0.000	0.000
12	A	48	VAL	0	0.008	0.003	14.586	0.027	0.027	0.000	0.000	0.000	0.000
13	A	49	PHE	0	0.013	0.019	16.935	0.044	0.044	0.000	0.000	0.000	0.000
14	A	50	GLY	0	0.014	0.008	17.941	0.027	0.027	0.000	0.000	0.000	0.000
15	A	51	ASN	0	-0.014	-0.022	17.624	0.047	0.047	0.000	0.000	0.000	0.000
16	A	52	VAL	0	0.015	0.000	20.939	0.014	0.014	0.000	0.000	0.000	0.000
17	A	53	LEU	0	-0.031	-0.027	22.077	0.018	0.018	0.000	0.000	0.000	0.000
18	A	54	VAL	0	0.003	0.000	23.902	0.016	0.016	0.000	0.000	0.000	0.000
19	A	55	ILE	0	0.040	0.026	24.400	0.012	0.012	0.000	0.000	0.000	0.000
20	A	56	THR	0	0.000	0.001	27.048	0.011	0.011	0.000	0.000	0.000	0.000
21	A	57	ALA	0	0.010	0.017	28.254	0.008	0.008	0.000	0.000	0.000	0.000
22	A	58	ILE	0	-0.046	-0.019	29.382	0.007	0.007	0.000	0.000	0.000	0.000
23	A	59	ALA	0	-0.050	-0.031	31.119	0.006	0.006	0.000	0.000	0.000	0.000
24	A	60	LYS	1	0.854	0.908	30.842	0.094	0.094	0.000	0.000	0.000	0.000
25	A	61	PHE	0	0.052	0.047	31.834	0.004	0.004	0.000	0.000	0.000	0.000
26	A	62	GLU	-1	-0.855	-0.909	35.833	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	63	ARG	1	0.968	0.975	38.099	0.041	0.041	0.000	0.000	0.000	0.000
28	A	64	LEU	0	-0.023	-0.004	31.527	0.000	0.000	0.000	0.000	0.000	0.000
29	A	65	GLN	0	-0.065	-0.031	34.441	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	66	THR	0	-0.038	-0.037	35.735	0.003	0.003	0.000	0.000	0.000	0.000
31	A	67	VAL	0	0.064	0.023	35.530	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	68	THR	0	0.050	0.034	32.609	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	69	ASN	0	-0.040	-0.028	31.290	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	70	TYR	0	0.026	0.013	31.563	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	71	PHE	0	0.009	-0.002	30.932	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	72	ILE	0	-0.005	0.006	26.625	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	73	THR	0	-0.006	-0.006	26.366	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	74	SER	0	-0.010	0.008	27.184	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	75	LEU	0	-0.001	-0.011	23.441	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	76	ALA	0	0.004	0.016	22.284	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	77	CYS	0	0.005	-0.008	21.643	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	78	ALA	0	-0.018	-0.007	21.715	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	79	ASP	-1	-0.776	-0.843	17.360	-0.319	-0.319	0.000	0.000	0.000	0.000
44	A	80	LEU	0	-0.008	0.004	16.906	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	81	VAL	0	0.051	0.010	17.686	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	82	MET	0	-0.003	-0.007	15.071	0.000	0.000	0.000	0.000	0.000	0.000
47	A	83	GLY	0	0.038	-0.009	13.454	-0.052	-0.052	0.000	0.000	0.000	0.000
48	A	84	LEU	0	-0.073	-0.041	13.388	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	85	ALA	0	-0.022	-0.018	15.772	0.030	0.030	0.000	0.000	0.000	0.000
50	A	86	VAL	0	0.000	0.021	13.819	0.011	0.011	0.000	0.000	0.000	0.000
51	A	87	VAL	0	0.053	0.028	8.813	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	88	PRO	0	-0.033	0.008	9.560	-0.114	-0.114	0.000	0.000	0.000	0.000
53	A	89	PHE	0	-0.062	-0.025	10.271	-0.057	-0.057	0.000	0.000	0.000	0.000
54	A	90	GLY	0	-0.031	-0.001	8.226	-0.105	-0.105	0.000	0.000	0.000	0.000
55	A	108	PHE	0	0.048	0.005	21.778	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	109	TRP	0	0.000	-0.017	12.625	0.024	0.024	0.000	0.000	0.000	0.000
57	A	110	THR	0	0.040	0.018	17.812	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	111	SER	0	-0.033	-0.007	19.672	0.011	0.011	0.000	0.000	0.000	0.000
59	A	112	ILE	0	-0.019	-0.018	18.720	0.009	0.009	0.000	0.000	0.000	0.000
60	A	113	ASP	-1	-0.879	-0.934	16.265	-0.328	-0.328	0.000	0.000	0.000	0.000
61	A	114	VAL	0	0.024	0.013	19.089	0.001	0.001	0.000	0.000	0.000	0.000
62	A	115	LEU	0	-0.011	0.013	22.322	0.005	0.005	0.000	0.000	0.000	0.000
63	A	116	CYS	0	-0.028	-0.016	20.048	0.008	0.008	0.000	0.000	0.000	0.000
64	A	117	VAL	0	0.034	0.004	18.718	0.009	0.009	0.000	0.000	0.000	0.000
65	A	118	THR	0	-0.030	-0.027	21.818	0.011	0.011	0.000	0.000	0.000	0.000
66	A	119	ALA	0	0.027	0.028	24.881	0.013	0.013	0.000	0.000	0.000	0.000
67	A	120	SER	0	-0.018	-0.003	22.786	0.008	0.008	0.000	0.000	0.000	0.000
68	A	121	ILE	0	-0.052	-0.016	25.159	0.010	0.010	0.000	0.000	0.000	0.000
69	A	122	GLU	-1	-0.817	-0.902	26.781	-0.087	-0.087	0.000	0.000	0.000	0.000
70	A	123	THR	0	-0.008	-0.029	28.020	0.011	0.011	0.000	0.000	0.000	0.000
71	A	124	LEU	0	-0.097	-0.052	24.952	0.009	0.009	0.000	0.000	0.000	0.000
72	A	125	CYS	0	-0.007	0.005	29.331	0.010	0.010	0.000	0.000	0.000	0.000
73	A	126	VAL	0	0.035	0.024	32.354	0.007	0.007	0.000	0.000	0.000	0.000
74	A	127	ILE	0	-0.008	0.004	30.446	0.007	0.007	0.000	0.000	0.000	0.000
75	A	128	ALA	0	0.022	0.015	32.987	0.006	0.006	0.000	0.000	0.000	0.000
76	A	129	VAL	0	0.040	0.024	34.697	0.006	0.006	0.000	0.000	0.000	0.000
77	A	130	ASP	-1	-0.782	-0.863	36.579	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	131	ARG	1	0.774	0.840	35.139	0.064	0.064	0.000	0.000	0.000	0.000
79	A	132	TYR	0	0.032	0.018	38.209	0.004	0.004	0.000	0.000	0.000	0.000
80	A	133	PHE	0	-0.011	-0.023	40.525	0.003	0.003	0.000	0.000	0.000	0.000
81	A	134	ALA	0	-0.064	-0.024	40.964	0.002	0.002	0.000	0.000	0.000	0.000
82	A	135	ILE	0	-0.054	-0.032	40.408	0.002	0.002	0.000	0.000	0.000	0.000
83	A	136	THR	0	-0.050	-0.016	43.845	0.002	0.002	0.000	0.000	0.000	0.000
84	A	137	SER	0	-0.007	0.018	45.869	0.002	0.002	0.000	0.000	0.000	0.000
85	A	138	PRO	0	0.014	0.012	47.773	0.001	0.001	0.000	0.000	0.000	0.000
86	A	139	PHE	0	0.004	-0.019	49.720	0.002	0.002	0.000	0.000	0.000	0.000
87	A	140	LYS	1	0.894	0.943	47.086	0.028	0.028	0.000	0.000	0.000	0.000
88	A	141	TYR	0	0.065	0.041	37.807	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	142	GLN	0	0.022	-0.014	39.420	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	143	SER	0	-0.023	-0.022	40.327	0.003	0.003	0.000	0.000	0.000	0.000
91	A	144	LEU	0	0.037	0.026	42.197	0.000	0.000	0.000	0.000	0.000	0.000
92	A	145	LEU	0	-0.038	-0.011	39.538	0.001	0.001	0.000	0.000	0.000	0.000
93	A	146	THR	0	0.005	-0.010	41.428	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	147	LYS	1	0.989	0.989	39.093	0.056	0.056	0.000	0.000	0.000	0.000
95	A	148	ASN	0	0.061	0.033	39.760	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	149	LYS	1	0.975	0.992	40.557	0.045	0.045	0.000	0.000	0.000	0.000
97	A	150	ALA	0	0.043	0.037	37.337	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	151	ARG	1	0.962	0.961	36.093	0.070	0.070	0.000	0.000	0.000	0.000
99	A	152	VAL	0	-0.011	-0.004	36.483	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	153	ILE	0	0.029	0.018	36.606	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	154	ILE	0	-0.001	0.006	31.721	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	155	LEU	0	-0.050	-0.035	32.890	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	156	MET	0	-0.040	-0.036	33.820	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	157	VAL	0	0.029	0.023	29.928	0.001	0.001	0.000	0.000	0.000	0.000
105	A	158	TRP	0	-0.023	-0.001	24.982	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	159	ILE	0	0.053	0.019	29.927	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	160	VAL	0	0.018	0.017	32.421	0.001	0.001	0.000	0.000	0.000	0.000
108	A	161	SER	0	0.006	0.010	26.509	0.000	0.000	0.000	0.000	0.000	0.000
109	A	162	GLY	0	-0.033	-0.015	27.764	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	163	LEU	0	-0.107	-0.046	29.255	0.000	0.000	0.000	0.000	0.000	0.000
111	A	164	THR	0	-0.029	-0.004	27.355	0.007	0.007	0.000	0.000	0.000	0.000
112	A	203	SER	0	0.102	0.038	28.016	0.003	0.003	0.000	0.000	0.000	0.000
113	A	204	SER	0	0.064	0.036	26.544	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	205	ILE	0	0.026	0.007	28.426	0.001	0.001	0.000	0.000	0.000	0.000
115	A	206	VAL	0	-0.018	-0.009	31.274	0.004	0.004	0.000	0.000	0.000	0.000
116	A	207	SER	0	0.046	0.006	27.519	0.001	0.001	0.000	0.000	0.000	0.000
117	A	208	PHE	0	0.000	-0.015	24.345	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	209	TYR	0	0.015	0.004	28.289	0.004	0.004	0.000	0.000	0.000	0.000
119	A	210	VAL	0	0.037	0.032	31.123	0.002	0.002	0.000	0.000	0.000	0.000
120	A	211	PRO	0	0.007	0.009	29.631	0.005	0.005	0.000	0.000	0.000	0.000
121	A	212	LEU	0	0.005	-0.007	27.086	0.001	0.001	0.000	0.000	0.000	0.000
122	A	213	VAL	0	-0.080	-0.036	30.761	0.005	0.005	0.000	0.000	0.000	0.000
123	A	214	ILE	0	0.015	0.003	34.007	0.005	0.005	0.000	0.000	0.000	0.000
124	A	215	MET	0	0.013	0.032	28.110	0.006	0.006	0.000	0.000	0.000	0.000
125	A	216	VAL	0	0.032	0.006	30.741	0.001	0.001	0.000	0.000	0.000	0.000
126	A	217	PHE	0	-0.028	-0.027	33.382	0.005	0.005	0.000	0.000	0.000	0.000
127	A	218	VAL	0	-0.021	-0.001	36.881	0.004	0.004	0.000	0.000	0.000	0.000
128	A	219	TYR	0	0.043	0.016	32.268	0.003	0.003	0.000	0.000	0.000	0.000
129	A	220	SER	0	-0.014	0.007	36.086	0.004	0.004	0.000	0.000	0.000	0.000
130	A	221	ARG	1	0.890	0.924	37.266	0.040	0.040	0.000	0.000	0.000	0.000
131	A	222	VAL	0	0.012	0.015	37.889	0.003	0.003	0.000	0.000	0.000	0.000
132	A	223	PHE	0	-0.079	-0.039	34.896	0.003	0.003	0.000	0.000	0.000	0.000
133	A	224	GLN	0	0.038	0.024	38.103	0.005	0.005	0.000	0.000	0.000	0.000
134	A	225	GLU	-1	-0.910	-0.939	41.262	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	226	ALA	0	0.032	0.018	40.513	0.001	0.001	0.000	0.000	0.000	0.000
136	A	227	LYS	1	0.810	0.885	38.906	0.030	0.030	0.000	0.000	0.000	0.000
137	A	228	ARG	1	0.976	0.980	43.594	0.027	0.027	0.000	0.000	0.000	0.000
138	A	229	GLN	0	0.058	0.025	45.905	0.002	0.002	0.000	0.000	0.000	0.000
139	A	230	LEU	0	-0.012	0.006	41.810	0.001	0.001	0.000	0.000	0.000	0.000
140	A	231	GLN	0	0.005	-0.005	45.470	0.003	0.003	0.000	0.000	0.000	0.000
141	A	232	LYS	1	0.916	0.999	48.462	0.020	0.020	0.000	0.000	0.000	0.000
142	A	233	ILE	0	-0.039	-0.027	47.091	0.000	0.000	0.000	0.000	0.000	0.000
143	A	234	ASP	-1	-0.795	-0.879	51.297	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	235	LYS	1	0.901	0.931	49.742	0.014	0.014	0.000	0.000	0.000	0.000
145	A	236	SER	0	0.018	-0.011	52.446	0.000	0.000	0.000	0.000	0.000	0.000
146	A	237	GLU	-1	-0.860	-0.930	51.409	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	238	GLY	0	-0.004	-0.004	49.818	0.000	0.000	0.000	0.000	0.000	0.000
148	A	239	ARG	1	0.768	0.877	48.309	0.014	0.014	0.000	0.000	0.000	0.000
149	A	240	PHE	0	0.020	0.007	52.838	0.001	0.001	0.000	0.000	0.000	0.000
150	A	241	HIS	0	-0.109	-0.043	51.885	0.001	0.001	0.000	0.000	0.000	0.000
151	A	242	VAL	0	0.023	0.035	55.581	0.001	0.001	0.000	0.000	0.000	0.000
152	A	264	PHE	0	-0.012	-0.004	40.232	0.000	0.000	0.000	0.000	0.000	0.000
153	A	265	CYS	0	0.076	0.043	43.475	0.001	0.001	0.000	0.000	0.000	0.000
154	A	266	LEU	0	0.037	-0.003	40.072	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	267	LYS	1	0.893	0.932	37.115	0.043	0.043	0.000	0.000	0.000	0.000
156	A	268	GLU	-1	-0.793	-0.887	37.966	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	269	HIS	0	0.050	0.034	38.564	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	270	LYS	1	0.938	0.957	34.318	0.028	0.028	0.000	0.000	0.000	0.000
159	A	271	ALA	0	0.017	0.024	33.293	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	272	LEU	0	0.042	0.014	33.163	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	273	LYS	1	0.913	0.962	28.550	0.048	0.048	0.000	0.000	0.000	0.000
162	A	274	THR	0	-0.006	-0.021	28.111	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	275	LEU	0	-0.012	-0.013	27.992	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	276	GLY	0	0.068	0.026	29.763	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	277	ILE	0	-0.062	-0.026	25.418	0.002	0.002	0.000	0.000	0.000	0.000
166	A	278	ILE	0	-0.035	-0.002	23.767	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	279	MET	0	-0.006	-0.005	24.424	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	280	GLY	0	0.005	0.001	26.113	0.000	0.000	0.000	0.000	0.000	0.000
169	A	281	THR	0	-0.051	-0.011	19.883	0.008	0.008	0.000	0.000	0.000	0.000
170	A	282	PHE	0	0.043	0.015	20.389	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	283	THR	0	-0.005	0.005	22.051	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	284	LEU	0	0.015	-0.012	21.143	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	285	CYS	0	-0.057	-0.011	17.319	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	286	TRP	0	0.030	0.017	16.493	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	287	LEU	0	0.034	0.024	20.134	0.008	0.008	0.000	0.000	0.000	0.000
176	A	288	PRO	0	-0.046	-0.034	18.971	0.004	0.004	0.000	0.000	0.000	0.000
177	A	289	PHE	0	-0.017	0.001	17.063	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	290	PHE	0	0.017	0.004	19.922	0.004	0.004	0.000	0.000	0.000	0.000
179	A	291	ILE	0	-0.077	-0.014	23.035	0.020	0.020	0.000	0.000	0.000	0.000
180	A	311	LEU	0	0.036	0.001	13.843	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	312	ASN	0	0.019	0.002	12.865	0.035	0.035	0.000	0.000	0.000	0.000
182	A	313	TRP	0	0.025	0.015	8.784	-0.047	-0.047	0.000	0.000	0.000	0.000
183	A	314	ILE	0	-0.008	-0.009	10.851	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	315	GLY	0	0.045	0.027	13.138	0.019	0.019	0.000	0.000	0.000	0.000
185	A	316	TYR	0	0.006	-0.011	10.002	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	317	VAL	0	0.043	0.032	10.989	0.001	0.001	0.000	0.000	0.000	0.000
187	A	318	ASN	0	-0.116	-0.065	13.140	0.050	0.050	0.000	0.000	0.000	0.000
188	A	319	SER	0	0.044	-0.021	13.955	0.018	0.018	0.000	0.000	0.000	0.000
189	A	320	GLY	0	-0.027	-0.004	14.790	0.011	0.011	0.000	0.000	0.000	0.000
190	A	321	PHE	0	-0.008	-0.014	15.716	0.039	0.039	0.000	0.000	0.000	0.000
191	A	322	ASN	0	0.083	0.028	18.183	0.037	0.037	0.000	0.000	0.000	0.000
192	A	323	PRO	0	-0.002	0.007	19.036	0.023	0.023	0.000	0.000	0.000	0.000
193	A	324	LEU	0	-0.001	0.004	17.291	0.015	0.015	0.000	0.000	0.000	0.000
194	A	325	ILE	0	-0.032	-0.018	20.814	0.021	0.021	0.000	0.000	0.000	0.000
195	A	326	TYR	0	0.013	-0.032	23.692	0.011	0.011	0.000	0.000	0.000	0.000
196	A	327	CYS	0	-0.022	0.011	23.474	0.009	0.009	0.000	0.000	0.000	0.000
197	A	328	ARG	1	0.946	0.960	25.456	0.023	0.023	0.000	0.000	0.000	0.000
198	A	329	SER	0	-0.021	-0.026	27.702	0.003	0.003	0.000	0.000	0.000	0.000
199	A	330	PRO	0	-0.039	0.037	28.124	0.005	0.005	0.000	0.000	0.000	0.000
200	A	331	ASP	-1	-0.907	-0.962	30.756	-0.050	-0.050	0.000	0.000	0.000	0.000
201	A	332	PHE	0	0.055	0.009	27.280	0.001	0.001	0.000	0.000	0.000	0.000
202	A	333	ARG	1	0.926	0.997	26.579	0.037	0.037	0.000	0.000	0.000	0.000
203	A	334	ILE	0	0.012	-0.003	28.889	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	335	ALA	0	0.022	0.021	30.678	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	336	PHE	0	0.016	-0.010	23.706	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	337	GLN	0	-0.047	-0.025	24.302	0.003	0.003	0.000	0.000	0.000	0.000
207	A	338	GLU	-1	-0.956	-0.995	27.431	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	339	LEU	0	0.006	0.026	27.803	0.003	0.003	0.000	0.000	0.000	0.000
209	A	340	LEU	0	-0.055	-0.015	23.937	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	341	CYS	0	-0.039	-0.028	28.415	0.005	0.005	0.000	0.000	0.000	0.000
211	A	342	LEU	0	0.036	0.022	31.565	0.004	0.004	0.000	0.000	0.000	0.000
212	A	343	ARG	1	1.019	1.024	21.824	0.039	0.039	0.000	0.000	0.000	0.000
213	A	344	ARG	1	0.941	0.955	24.595	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	345	SER	0	-0.007	-0.008	30.205	0.003	0.003	0.000	0.000	0.000	0.000
215	A	346	SER	0	0.050	0.050	32.871	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	347	LEU	0	-0.003	-0.018	34.812	0.001	0.001	0.000	0.000	0.000	0.000
217	A	348	LYS	1	0.899	0.969	30.373	0.012	0.012	0.000	0.000	0.000	0.000

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