FMO DATABASE

FMODB ID: Z69GN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2562015.346153
FMO2-HF: Nuclear repulsion	2475483.73204
FMO2-HF: Total energy	-86531.614113
FMO2-MP2: Total energy	-86782.227119

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.
-5.044	-2.076	3.86	-2.391	-4.436	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 : 0.055 / 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	0.023	0.009	2.824	-2.405	-0.446	1.245	-1.200	-2.004	0.010
4	A	40	MET	0	-0.014	-0.011	2.624	-3.291	-2.461	2.615	-1.156	-2.288	-0.004
5	A	41	SER	0	0.071	0.044	3.984	-0.119	0.060	0.000	-0.035	-0.144	0.000
6	A	42	LEU	0	-0.034	-0.016	6.374	0.331	0.331	0.000	0.000	0.000	0.000
7	A	43	ILE	0	-0.040	-0.027	6.101	0.204	0.204	0.000	0.000	0.000	0.000
8	A	44	VAL	0	0.062	0.021	8.131	0.074	0.074	0.000	0.000	0.000	0.000
9	A	45	LEU	0	0.036	0.011	10.808	0.118	0.118	0.000	0.000	0.000	0.000
10	A	46	ALA	0	-0.018	-0.012	12.381	0.084	0.084	0.000	0.000	0.000	0.000
11	A	47	ILE	0	-0.024	0.005	11.440	0.053	0.053	0.000	0.000	0.000	0.000
12	A	48	VAL	0	-0.013	0.000	14.640	0.024	0.024	0.000	0.000	0.000	0.000
13	A	49	PHE	0	0.010	0.014	16.980	0.041	0.041	0.000	0.000	0.000	0.000
14	A	50	GLY	0	0.013	0.006	17.955	0.026	0.026	0.000	0.000	0.000	0.000
15	A	51	ASN	0	-0.029	-0.028	17.548	0.042	0.042	0.000	0.000	0.000	0.000
16	A	52	VAL	0	0.019	-0.020	20.748	0.013	0.013	0.000	0.000	0.000	0.000
17	A	53	LEU	0	-0.008	-0.022	22.329	0.017	0.017	0.000	0.000	0.000	0.000
18	A	54	VAL	0	-0.006	-0.001	23.434	0.015	0.015	0.000	0.000	0.000	0.000
19	A	55	ILE	0	0.052	0.037	24.142	0.011	0.011	0.000	0.000	0.000	0.000
20	A	56	THR	0	-0.009	0.012	27.046	0.011	0.011	0.000	0.000	0.000	0.000
21	A	57	ALA	0	0.033	0.021	28.282	0.008	0.008	0.000	0.000	0.000	0.000
22	A	58	ILE	0	-0.061	-0.011	29.280	0.007	0.007	0.000	0.000	0.000	0.000
23	A	59	ALA	0	-0.064	-0.038	31.074	0.006	0.006	0.000	0.000	0.000	0.000
24	A	60	LYS	1	0.770	0.843	32.627	0.060	0.060	0.000	0.000	0.000	0.000
25	A	61	PHE	0	0.023	0.047	31.719	0.003	0.003	0.000	0.000	0.000	0.000
26	A	62	GLU	-1	-0.858	-0.925	35.817	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	63	ARG	1	0.951	0.969	37.912	0.039	0.039	0.000	0.000	0.000	0.000
28	A	64	LEU	0	-0.018	0.004	31.627	0.001	0.001	0.000	0.000	0.000	0.000
29	A	65	GLN	0	0.078	0.055	34.358	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	66	THR	0	-0.051	-0.045	35.725	0.003	0.003	0.000	0.000	0.000	0.000
31	A	67	VAL	0	0.076	0.036	35.525	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	68	THR	0	0.045	0.024	32.606	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	69	ASN	0	-0.026	-0.045	31.409	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	70	TYR	0	0.012	0.013	31.646	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	71	PHE	0	0.040	0.012	30.871	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	72	ILE	0	-0.025	0.032	26.467	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	73	THR	0	-0.023	-0.019	26.329	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	74	SER	0	-0.010	0.011	27.163	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	75	LEU	0	-0.005	-0.020	23.324	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	76	ALA	0	0.018	0.029	22.236	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	77	CYS	0	-0.007	-0.016	21.683	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	78	ALA	0	-0.022	-0.009	21.760	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	79	ASP	-1	-0.761	-0.831	17.488	-0.304	-0.304	0.000	0.000	0.000	0.000
44	A	80	LEU	0	-0.009	-0.002	16.929	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	81	VAL	0	0.038	0.010	17.733	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	82	MET	0	-0.006	-0.013	14.777	0.003	0.003	0.000	0.000	0.000	0.000
47	A	83	GLY	0	0.039	-0.013	13.554	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	84	LEU	0	-0.070	-0.036	13.430	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	85	ALA	0	-0.010	-0.012	15.872	0.027	0.027	0.000	0.000	0.000	0.000
50	A	86	VAL	0	0.009	0.023	13.748	0.012	0.012	0.000	0.000	0.000	0.000
51	A	87	VAL	0	0.030	0.035	9.042	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	88	PRO	0	-0.045	0.003	9.573	-0.121	-0.121	0.000	0.000	0.000	0.000
53	A	89	PHE	0	-0.062	-0.033	10.306	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	90	GLY	0	-0.006	0.010	7.178	0.039	0.039	0.000	0.000	0.000	0.000
55	A	108	PHE	0	0.042	0.002	21.884	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	109	TRP	0	-0.005	-0.020	12.487	0.021	0.021	0.000	0.000	0.000	0.000
57	A	110	THR	0	0.047	0.023	17.711	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	111	SER	0	-0.035	-0.012	19.636	0.011	0.011	0.000	0.000	0.000	0.000
59	A	112	ILE	0	-0.019	-0.013	18.575	0.011	0.011	0.000	0.000	0.000	0.000
60	A	113	ASP	-1	-0.901	-0.943	16.334	-0.307	-0.307	0.000	0.000	0.000	0.000
61	A	114	VAL	0	0.074	0.040	19.113	0.003	0.003	0.000	0.000	0.000	0.000
62	A	115	LEU	0	-0.047	0.028	22.355	0.007	0.007	0.000	0.000	0.000	0.000
63	A	116	CYS	0	-0.050	-0.022	20.011	0.003	0.003	0.000	0.000	0.000	0.000
64	A	117	VAL	0	0.028	0.000	18.786	0.009	0.009	0.000	0.000	0.000	0.000
65	A	118	THR	0	-0.053	-0.059	21.814	0.015	0.015	0.000	0.000	0.000	0.000
66	A	119	ALA	0	0.083	0.051	24.930	0.012	0.012	0.000	0.000	0.000	0.000
67	A	120	SER	0	-0.023	0.017	22.752	0.007	0.007	0.000	0.000	0.000	0.000
68	A	121	ILE	0	-0.027	-0.008	25.131	0.009	0.009	0.000	0.000	0.000	0.000
69	A	122	GLU	-1	-0.822	-0.893	26.712	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	123	THR	0	-0.001	-0.054	27.950	0.011	0.011	0.000	0.000	0.000	0.000
71	A	124	LEU	0	-0.096	-0.053	25.784	0.009	0.009	0.000	0.000	0.000	0.000
72	A	125	CYS	0	-0.016	0.001	29.268	0.010	0.010	0.000	0.000	0.000	0.000
73	A	126	VAL	0	0.025	0.024	32.297	0.007	0.007	0.000	0.000	0.000	0.000
74	A	127	ILE	0	-0.011	-0.002	30.747	0.007	0.007	0.000	0.000	0.000	0.000
75	A	128	ALA	0	0.018	0.017	33.035	0.006	0.006	0.000	0.000	0.000	0.000
76	A	129	VAL	0	0.058	0.024	34.693	0.006	0.006	0.000	0.000	0.000	0.000
77	A	130	ASP	-1	-0.804	-0.906	36.563	-0.056	-0.056	0.000	0.000	0.000	0.000
78	A	131	ARG	1	0.818	0.868	35.023	0.060	0.060	0.000	0.000	0.000	0.000
79	A	132	TYR	0	0.022	0.011	38.175	0.004	0.004	0.000	0.000	0.000	0.000
80	A	133	PHE	0	-0.011	-0.038	40.468	0.003	0.003	0.000	0.000	0.000	0.000
81	A	134	ALA	0	-0.068	-0.028	40.904	0.002	0.002	0.000	0.000	0.000	0.000
82	A	135	ILE	0	-0.033	-0.016	40.292	0.002	0.002	0.000	0.000	0.000	0.000
83	A	136	THR	0	-0.078	-0.013	43.790	0.002	0.002	0.000	0.000	0.000	0.000
84	A	137	SER	0	-0.015	0.005	45.811	0.002	0.002	0.000	0.000	0.000	0.000
85	A	138	PRO	0	0.024	0.025	47.680	0.001	0.001	0.000	0.000	0.000	0.000
86	A	139	PHE	0	0.042	-0.010	49.702	0.002	0.002	0.000	0.000	0.000	0.000
87	A	140	LYS	1	0.862	0.931	47.125	0.027	0.027	0.000	0.000	0.000	0.000
88	A	141	TYR	0	0.061	0.039	38.053	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	142	GLN	0	0.005	-0.017	39.432	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	143	SER	0	-0.009	0.008	40.295	0.003	0.003	0.000	0.000	0.000	0.000
91	A	144	LEU	0	0.031	0.023	42.165	0.000	0.000	0.000	0.000	0.000	0.000
92	A	145	LEU	0	-0.043	-0.013	39.334	0.001	0.001	0.000	0.000	0.000	0.000
93	A	146	THR	0	-0.015	-0.026	41.372	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	147	LYS	1	0.989	0.985	39.184	0.053	0.053	0.000	0.000	0.000	0.000
95	A	148	ASN	0	0.115	0.074	39.788	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	149	LYS	1	0.978	0.980	40.607	0.043	0.043	0.000	0.000	0.000	0.000
97	A	150	ALA	0	0.041	0.037	37.342	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	151	ARG	1	0.944	0.950	36.104	0.068	0.068	0.000	0.000	0.000	0.000
99	A	152	VAL	0	-0.025	-0.011	36.560	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	153	ILE	0	0.024	0.014	36.574	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	154	ILE	0	0.003	-0.007	31.812	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	155	LEU	0	-0.029	-0.016	32.823	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	156	MET	0	-0.050	-0.037	33.919	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	157	VAL	0	0.021	0.026	30.021	0.001	0.001	0.000	0.000	0.000	0.000
105	A	158	TRP	0	-0.009	0.004	25.103	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	159	ILE	0	0.062	0.021	29.938	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	160	VAL	0	0.009	0.013	32.440	0.001	0.001	0.000	0.000	0.000	0.000
108	A	161	SER	0	-0.004	-0.006	27.138	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	162	GLY	0	-0.035	-0.026	27.753	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	163	LEU	0	-0.104	-0.046	29.232	0.000	0.000	0.000	0.000	0.000	0.000
111	A	164	THR	0	-0.016	0.011	27.282	0.007	0.007	0.000	0.000	0.000	0.000
112	A	203	SER	0	0.100	0.037	27.949	0.001	0.001	0.000	0.000	0.000	0.000
113	A	204	SER	0	0.073	0.040	26.457	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	205	ILE	0	0.027	0.011	28.417	0.001	0.001	0.000	0.000	0.000	0.000
115	A	206	VAL	0	-0.023	-0.017	31.213	0.004	0.004	0.000	0.000	0.000	0.000
116	A	207	SER	0	0.035	-0.006	27.326	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	208	PHE	0	0.010	0.001	24.466	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	209	TYR	0	0.023	0.000	28.239	0.004	0.004	0.000	0.000	0.000	0.000
119	A	210	VAL	0	0.026	0.030	31.095	0.002	0.002	0.000	0.000	0.000	0.000
120	A	211	PRO	0	-0.019	0.009	29.489	0.005	0.005	0.000	0.000	0.000	0.000
121	A	212	LEU	0	0.033	-0.011	27.130	0.001	0.001	0.000	0.000	0.000	0.000
122	A	213	VAL	0	-0.088	-0.032	30.744	0.005	0.005	0.000	0.000	0.000	0.000
123	A	214	ILE	0	0.014	0.002	33.961	0.005	0.005	0.000	0.000	0.000	0.000
124	A	215	MET	0	0.014	0.035	28.001	0.006	0.006	0.000	0.000	0.000	0.000
125	A	216	VAL	0	0.025	0.008	30.674	0.001	0.001	0.000	0.000	0.000	0.000
126	A	217	PHE	0	-0.032	-0.038	33.320	0.005	0.005	0.000	0.000	0.000	0.000
127	A	218	VAL	0	-0.003	0.014	36.691	0.004	0.004	0.000	0.000	0.000	0.000
128	A	219	TYR	0	0.022	0.020	31.561	0.002	0.002	0.000	0.000	0.000	0.000
129	A	220	SER	0	-0.015	0.011	36.025	0.004	0.004	0.000	0.000	0.000	0.000
130	A	221	ARG	1	0.981	0.983	37.238	0.038	0.038	0.000	0.000	0.000	0.000
131	A	222	VAL	0	0.009	0.013	37.790	0.003	0.003	0.000	0.000	0.000	0.000
132	A	223	PHE	0	-0.070	-0.034	35.099	0.003	0.003	0.000	0.000	0.000	0.000
133	A	224	GLN	0	0.025	0.021	38.102	0.005	0.005	0.000	0.000	0.000	0.000
134	A	225	GLU	-1	-0.978	-0.978	41.232	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	226	ALA	0	0.012	0.009	40.456	0.001	0.001	0.000	0.000	0.000	0.000
136	A	227	LYS	1	0.858	0.912	39.769	0.026	0.026	0.000	0.000	0.000	0.000
137	A	228	ARG	1	0.974	0.982	43.527	0.025	0.025	0.000	0.000	0.000	0.000
138	A	229	GLN	0	0.089	0.037	45.759	0.002	0.002	0.000	0.000	0.000	0.000
139	A	230	LEU	0	-0.027	-0.006	41.811	0.001	0.001	0.000	0.000	0.000	0.000
140	A	231	GLN	0	-0.022	-0.032	45.459	0.003	0.003	0.000	0.000	0.000	0.000
141	A	232	LYS	1	0.909	0.994	48.442	0.018	0.018	0.000	0.000	0.000	0.000
142	A	233	ILE	0	-0.025	-0.021	46.980	0.000	0.000	0.000	0.000	0.000	0.000
143	A	234	ASP	-1	-0.821	-0.905	51.303	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	235	LYS	1	0.949	0.971	49.809	0.013	0.013	0.000	0.000	0.000	0.000
145	A	236	SER	0	0.062	0.028	52.483	0.000	0.000	0.000	0.000	0.000	0.000
146	A	237	GLU	-1	-0.920	-0.963	51.104	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	238	GLY	0	-0.013	-0.007	49.833	0.000	0.000	0.000	0.000	0.000	0.000
148	A	239	ARG	1	0.727	0.860	48.975	0.013	0.013	0.000	0.000	0.000	0.000
149	A	240	PHE	0	0.008	-0.004	52.991	0.001	0.001	0.000	0.000	0.000	0.000
150	A	241	HIS	0	-0.063	-0.022	51.284	0.001	0.001	0.000	0.000	0.000	0.000
151	A	242	VAL	0	0.048	0.053	55.497	0.000	0.000	0.000	0.000	0.000	0.000
152	A	264	PHE	0	-0.017	-0.009	40.188	0.000	0.000	0.000	0.000	0.000	0.000
153	A	265	CYS	0	0.068	0.048	43.512	0.001	0.001	0.000	0.000	0.000	0.000
154	A	266	LEU	0	0.031	-0.006	39.975	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	267	LYS	1	0.981	0.993	35.782	0.041	0.041	0.000	0.000	0.000	0.000
156	A	268	GLU	-1	-0.874	-0.944	37.911	-0.044	-0.044	0.000	0.000	0.000	0.000
157	A	269	HIS	0	0.015	-0.004	38.518	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	270	LYS	1	0.930	0.951	34.366	0.027	0.027	0.000	0.000	0.000	0.000
159	A	271	ALA	0	0.014	0.007	33.233	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	272	LEU	0	0.048	0.022	33.191	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	273	LYS	1	0.924	0.977	29.119	0.043	0.043	0.000	0.000	0.000	0.000
162	A	274	THR	0	-0.062	-0.031	28.756	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	275	LEU	0	0.030	-0.022	27.933	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	276	GLY	0	0.102	0.030	29.710	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	277	ILE	0	-0.081	-0.030	24.789	0.002	0.002	0.000	0.000	0.000	0.000
166	A	278	ILE	0	-0.029	0.018	24.012	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	279	MET	0	-0.012	-0.024	24.505	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	280	GLY	0	-0.017	-0.003	26.116	0.001	0.001	0.000	0.000	0.000	0.000
169	A	281	THR	0	-0.042	-0.010	19.832	0.008	0.008	0.000	0.000	0.000	0.000
170	A	282	PHE	0	0.016	-0.002	20.132	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	283	THR	0	-0.009	0.017	22.019	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	284	LEU	0	0.008	-0.024	21.094	0.000	0.000	0.000	0.000	0.000	0.000
173	A	285	CYS	0	-0.069	-0.015	17.249	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	286	TRP	0	0.046	0.023	16.898	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	287	LEU	0	0.019	0.017	20.089	0.008	0.008	0.000	0.000	0.000	0.000
176	A	288	PRO	0	-0.041	-0.037	18.852	0.004	0.004	0.000	0.000	0.000	0.000
177	A	289	PHE	0	-0.019	0.003	17.065	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	290	PHE	0	0.003	0.000	19.868	0.003	0.003	0.000	0.000	0.000	0.000
179	A	291	ILE	0	-0.051	-0.002	23.094	0.014	0.014	0.000	0.000	0.000	0.000
180	A	311	LEU	0	0.035	0.002	13.776	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	312	ASN	0	0.026	0.004	12.925	0.041	0.041	0.000	0.000	0.000	0.000
182	A	313	TRP	0	0.017	0.016	8.704	-0.046	-0.046	0.000	0.000	0.000	0.000
183	A	314	ILE	0	0.004	-0.008	10.774	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	315	GLY	0	0.048	0.030	13.065	0.018	0.018	0.000	0.000	0.000	0.000
185	A	316	TYR	0	0.023	-0.011	9.691	0.001	0.001	0.000	0.000	0.000	0.000
186	A	317	VAL	0	0.033	0.034	11.135	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	318	ASN	0	-0.092	-0.054	13.127	0.048	0.048	0.000	0.000	0.000	0.000
188	A	319	SER	0	0.051	-0.014	13.840	0.013	0.013	0.000	0.000	0.000	0.000
189	A	320	GLY	0	-0.026	-0.006	14.814	0.011	0.011	0.000	0.000	0.000	0.000
190	A	321	PHE	0	-0.005	-0.012	15.736	0.038	0.038	0.000	0.000	0.000	0.000
191	A	322	ASN	0	0.096	0.035	18.216	0.039	0.039	0.000	0.000	0.000	0.000
192	A	323	PRO	0	-0.004	0.005	19.057	0.023	0.023	0.000	0.000	0.000	0.000
193	A	324	LEU	0	-0.011	0.006	17.134	0.013	0.013	0.000	0.000	0.000	0.000
194	A	325	ILE	0	-0.032	-0.017	20.792	0.021	0.021	0.000	0.000	0.000	0.000
195	A	326	TYR	0	0.039	-0.036	23.672	0.012	0.012	0.000	0.000	0.000	0.000
196	A	327	CYS	0	-0.005	0.014	23.303	0.009	0.009	0.000	0.000	0.000	0.000
197	A	328	ARG	1	0.927	0.948	25.815	0.019	0.019	0.000	0.000	0.000	0.000
198	A	329	SER	0	-0.034	-0.029	27.746	0.003	0.003	0.000	0.000	0.000	0.000
199	A	330	PRO	0	-0.083	0.017	28.100	0.005	0.005	0.000	0.000	0.000	0.000
200	A	331	ASP	-1	-0.899	-0.961	30.753	-0.048	-0.048	0.000	0.000	0.000	0.000
201	A	332	PHE	0	0.062	0.016	27.159	0.001	0.001	0.000	0.000	0.000	0.000
202	A	333	ARG	1	0.907	0.986	26.631	0.037	0.037	0.000	0.000	0.000	0.000
203	A	334	ILE	0	0.020	0.006	28.923	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	335	ALA	0	0.034	0.023	30.514	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	336	PHE	0	0.015	-0.022	24.048	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	337	GLN	0	-0.057	-0.024	25.835	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	338	GLU	-1	-0.969	-1.009	27.480	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	339	LEU	0	0.024	0.052	27.266	0.003	0.003	0.000	0.000	0.000	0.000
209	A	340	LEU	0	-0.060	-0.017	23.845	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	341	CYS	0	-0.035	-0.029	28.471	0.005	0.005	0.000	0.000	0.000	0.000
211	A	342	LEU	0	0.044	0.025	31.642	0.004	0.004	0.000	0.000	0.000	0.000
212	A	343	ARG	1	1.001	1.012	22.350	0.035	0.035	0.000	0.000	0.000	0.000
213	A	344	ARG	1	0.901	0.934	24.340	0.000	0.000	0.000	0.000	0.000	0.000
214	A	345	SER	0	-0.014	-0.020	30.254	0.003	0.003	0.000	0.000	0.000	0.000
215	A	346	SER	0	0.039	0.052	32.895	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	347	LEU	0	0.017	-0.006	34.813	0.001	0.001	0.000	0.000	0.000	0.000
217	A	348	LYS	1	0.944	0.997	30.081	0.006	0.006	0.000	0.000	0.000	0.000

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