FMO DATABASE

FMODB ID: 1Y2MZ

Calculation Name: 2ODE-A-Xray547

Preferred Name: Guanine nucleotide-binding protein G(k), alpha-3 subunit

Target Type: SINGLE PROTEIN

Ligand Name: guanosine-5'-diphosphate | tetrafluoroaluminate ion | magnesium ion

Ligand 3-letter code: GDP | ALF | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ODE

Chain ID: A

ChEMBL ID: CHEMBL4221

UniProt ID: P08754

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	316
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4929412.947517
FMO2-HF: Nuclear repulsion	4800587.458612
FMO2-HF: Total energy	-128825.488905
FMO2-MP2: Total energy	-129196.923269

3D Structure Molmil

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:33:GLU)

Summations of interaction energy for fragment #1(A:33:GLU)

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.
-57.437	-45.395	7.125	-8.478	-10.691	0.014

Interaction energy analysis for fragmet #1(A:33:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.103 / q_NPA : -0.064

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	35	LYS	1	0.830	0.934	3.841	1.241	2.871	-0.007	-0.657	-0.967	-0.001
162	A	194	LEU	0	-0.020	0.012	3.684	-4.308	-4.031	0.000	-0.079	-0.199	0.000
163	A	195	TYR	0	-0.036	-0.022	2.195	0.156	4.150	2.110	-2.362	-3.743	0.016
164	A	196	PHE	0	0.019	-0.007	2.282	-13.254	-11.121	3.376	-3.019	-2.490	-0.034
165	A	197	LYS	1	0.864	0.932	2.485	-32.961	-28.953	1.646	-2.361	-3.292	0.033
4	A	36	LEU	0	0.031	0.008	5.411	-1.481	-1.481	0.000	0.000	0.000	0.000
5	A	37	LEU	0	0.004	-0.003	8.601	1.441	1.441	0.000	0.000	0.000	0.000
6	A	38	LEU	0	-0.009	0.001	11.900	-0.590	-0.590	0.000	0.000	0.000	0.000
7	A	39	LEU	0	0.004	-0.010	15.016	0.331	0.331	0.000	0.000	0.000	0.000
8	A	40	GLY	0	0.080	0.052	17.936	-0.147	-0.147	0.000	0.000	0.000	0.000
9	A	41	ALA	0	0.044	0.021	21.733	0.161	0.161	0.000	0.000	0.000	0.000
10	A	42	GLY	0	-0.027	-0.012	24.299	0.038	0.038	0.000	0.000	0.000	0.000
11	A	43	GLU	-1	-0.807	-0.901	26.074	0.207	0.207	0.000	0.000	0.000	0.000
12	A	44	SER	0	0.022	0.007	23.114	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	45	GLY	0	0.037	0.013	23.301	-0.109	-0.109	0.000	0.000	0.000	0.000
14	A	46	LYS	1	0.869	0.954	18.194	-0.496	-0.496	0.000	0.000	0.000	0.000
15	A	47	SER	0	0.027	-0.030	18.591	-0.077	-0.077	0.000	0.000	0.000	0.000
16	A	48	THR	0	-0.075	-0.023	19.960	0.082	0.082	0.000	0.000	0.000	0.000
17	A	49	ILE	0	0.035	0.019	16.162	-0.072	-0.072	0.000	0.000	0.000	0.000
18	A	50	VAL	0	0.015	0.009	15.041	-0.117	-0.117	0.000	0.000	0.000	0.000
19	A	51	LYS	1	0.901	0.968	16.851	-0.476	-0.476	0.000	0.000	0.000	0.000
20	A	52	GLN	0	0.041	0.019	18.936	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	53	MET	0	-0.048	-0.016	13.354	-0.310	-0.310	0.000	0.000	0.000	0.000
22	A	54	LYS	1	0.828	0.918	15.318	-0.993	-0.993	0.000	0.000	0.000	0.000
23	A	55	ILE	0	-0.048	-0.029	17.196	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	56	ILE	0	-0.047	-0.019	16.462	-0.103	-0.103	0.000	0.000	0.000	0.000
25	A	57	HIS	1	0.775	0.888	12.111	1.615	1.615	0.000	0.000	0.000	0.000
26	A	58	GLU	-1	-0.859	-0.909	13.226	1.430	1.430	0.000	0.000	0.000	0.000
27	A	59	ASP	-1	-0.939	-0.965	15.488	0.363	0.363	0.000	0.000	0.000	0.000
28	A	60	GLY	0	-0.001	0.023	18.997	-0.089	-0.089	0.000	0.000	0.000	0.000
29	A	61	TYR	0	-0.048	-0.043	21.068	0.151	0.151	0.000	0.000	0.000	0.000
30	A	62	SER	0	0.037	-0.008	24.068	-0.092	-0.092	0.000	0.000	0.000	0.000
31	A	63	GLU	-1	-0.844	-0.930	26.765	0.269	0.269	0.000	0.000	0.000	0.000
32	A	64	ASP	-1	-0.829	-0.908	28.956	0.484	0.484	0.000	0.000	0.000	0.000
33	A	65	GLU	-1	-0.774	-0.860	22.289	0.820	0.820	0.000	0.000	0.000	0.000
34	A	66	CYS	0	-0.072	-0.041	26.941	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	67	LYS	1	0.798	0.878	29.415	-0.387	-0.387	0.000	0.000	0.000	0.000
36	A	68	GLN	0	-0.024	-0.008	25.573	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	69	TYR	0	0.005	0.001	23.195	0.017	0.017	0.000	0.000	0.000	0.000
38	A	70	LYS	1	0.900	0.971	29.987	-0.370	-0.370	0.000	0.000	0.000	0.000
39	A	71	VAL	0	0.043	0.022	32.039	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	72	VAL	0	-0.014	0.002	28.705	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	73	VAL	0	0.025	0.017	32.078	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	74	TYR	0	-0.043	-0.027	34.115	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	75	SER	0	0.062	0.037	34.440	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	76	ASN	0	-0.037	-0.029	31.460	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	77	THR	0	-0.003	-0.002	35.175	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	78	ILE	0	0.005	0.002	38.473	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	79	GLN	0	0.018	-0.003	37.202	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	80	SER	0	-0.043	-0.029	37.033	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	81	ILE	0	0.003	0.001	39.336	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	82	ILE	0	0.011	0.003	42.290	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	83	ALA	0	-0.031	-0.010	40.119	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	84	ILE	0	0.027	0.015	41.890	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	85	ILE	0	0.029	0.007	44.475	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	86	ARG	1	0.920	0.954	42.239	-0.276	-0.276	0.000	0.000	0.000	0.000
55	A	87	ALA	0	0.000	0.011	44.440	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	88	MET	0	0.012	0.021	46.538	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	89	GLY	0	0.032	0.029	50.004	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	90	ARG	1	0.739	0.852	42.771	-0.149	-0.149	0.000	0.000	0.000	0.000
59	A	91	LEU	0	-0.026	-0.025	46.110	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	92	LYS	1	0.795	0.900	50.187	-0.112	-0.112	0.000	0.000	0.000	0.000
61	A	93	ILE	0	-0.013	0.006	49.737	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	94	ASP	-1	-0.890	-0.934	53.673	0.079	0.079	0.000	0.000	0.000	0.000
63	A	95	PHE	0	-0.049	-0.049	51.649	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	96	GLY	0	-0.013	-0.004	55.343	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	97	GLU	-1	-0.911	-0.964	57.040	0.044	0.044	0.000	0.000	0.000	0.000
66	A	98	ALA	0	0.028	-0.001	57.933	0.008	0.008	0.000	0.000	0.000	0.000
67	A	99	ALA	0	0.006	0.003	59.215	0.008	0.008	0.000	0.000	0.000	0.000
68	A	100	ARG	1	0.824	0.913	53.444	-0.072	-0.072	0.000	0.000	0.000	0.000
69	A	101	ALA	0	0.023	0.015	54.346	0.011	0.011	0.000	0.000	0.000	0.000
70	A	102	ASP	-1	-0.852	-0.921	55.589	0.143	0.143	0.000	0.000	0.000	0.000
71	A	103	ASP	-1	-0.749	-0.845	52.595	0.125	0.125	0.000	0.000	0.000	0.000
72	A	104	ALA	0	0.017	0.005	50.822	0.013	0.013	0.000	0.000	0.000	0.000
73	A	105	ARG	1	0.828	0.909	50.911	-0.126	-0.126	0.000	0.000	0.000	0.000
74	A	106	GLN	0	0.001	-0.008	52.006	0.014	0.014	0.000	0.000	0.000	0.000
75	A	107	LEU	0	-0.017	-0.012	45.173	0.013	0.013	0.000	0.000	0.000	0.000
76	A	108	PHE	0	-0.050	-0.037	45.917	0.019	0.019	0.000	0.000	0.000	0.000
77	A	109	VAL	0	-0.032	-0.001	47.732	0.019	0.019	0.000	0.000	0.000	0.000
78	A	110	LEU	0	-0.020	-0.010	47.652	0.018	0.018	0.000	0.000	0.000	0.000
79	A	111	ALA	0	-0.023	-0.002	43.354	0.012	0.012	0.000	0.000	0.000	0.000
80	A	112	GLY	0	0.035	0.010	42.200	0.013	0.013	0.000	0.000	0.000	0.000
81	A	113	SER	0	-0.050	-0.026	42.963	0.019	0.019	0.000	0.000	0.000	0.000
82	A	114	ALA	0	-0.003	-0.007	40.681	0.004	0.004	0.000	0.000	0.000	0.000
83	A	115	GLU	-1	-0.943	-0.960	37.983	0.475	0.475	0.000	0.000	0.000	0.000
84	A	116	GLU	-1	-0.957	-0.974	37.146	0.429	0.429	0.000	0.000	0.000	0.000
85	A	117	GLY	0	-0.021	-0.011	37.554	0.006	0.006	0.000	0.000	0.000	0.000
86	A	118	VAL	0	-0.021	-0.022	38.249	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	119	MET	0	0.020	0.023	41.128	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	120	THR	0	0.055	0.030	43.574	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	121	PRO	0	0.050	0.000	47.355	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	122	GLU	-1	-0.890	-0.925	49.610	0.186	0.186	0.000	0.000	0.000	0.000
91	A	123	LEU	0	0.018	0.014	43.965	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	124	ALA	0	0.051	0.016	46.246	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	125	GLY	0	-0.014	-0.009	47.193	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	126	VAL	0	-0.023	-0.014	49.081	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	127	ILE	0	0.014	0.005	43.467	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	128	LYS	1	0.797	0.886	47.367	-0.075	-0.075	0.000	0.000	0.000	0.000
97	A	129	ARG	1	0.813	0.884	48.842	-0.131	-0.131	0.000	0.000	0.000	0.000
98	A	130	LEU	0	-0.022	-0.008	48.588	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	131	TRP	0	0.016	-0.006	42.599	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	132	ARG	1	0.938	0.973	47.533	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	133	ASP	-1	-0.731	-0.857	50.513	0.047	0.047	0.000	0.000	0.000	0.000
102	A	134	GLY	0	0.019	0.006	51.186	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	135	GLY	0	0.030	0.021	52.229	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	136	VAL	0	-0.007	-0.014	47.178	0.003	0.003	0.000	0.000	0.000	0.000
105	A	137	GLN	0	-0.009	-0.018	45.531	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	138	ALA	0	-0.014	0.011	47.641	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	139	CYS	0	-0.047	-0.018	47.132	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	140	PHE	0	0.018	0.017	39.881	0.003	0.003	0.000	0.000	0.000	0.000
109	A	141	SER	0	-0.046	-0.035	43.210	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	142	ARG	1	0.791	0.873	44.750	-0.041	-0.041	0.000	0.000	0.000	0.000
111	A	143	SER	0	-0.002	-0.016	40.006	0.008	0.008	0.000	0.000	0.000	0.000
112	A	144	ARG	1	0.867	0.930	39.700	0.050	0.050	0.000	0.000	0.000	0.000
113	A	145	GLU	-1	-0.810	-0.867	40.739	0.027	0.027	0.000	0.000	0.000	0.000
114	A	146	TYR	0	-0.069	-0.059	41.286	0.025	0.025	0.000	0.000	0.000	0.000
115	A	147	GLN	0	0.014	0.021	35.658	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	148	LEU	0	-0.004	-0.011	36.721	0.016	0.016	0.000	0.000	0.000	0.000
117	A	149	ASN	0	-0.009	0.004	33.278	0.003	0.003	0.000	0.000	0.000	0.000
118	A	150	ASP	-1	-0.775	-0.889	31.161	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	151	SER	0	-0.089	-0.066	30.903	-0.043	-0.043	0.000	0.000	0.000	0.000
120	A	152	ALA	0	-0.007	0.010	33.858	0.007	0.007	0.000	0.000	0.000	0.000
121	A	153	SER	0	0.035	0.010	37.383	0.006	0.006	0.000	0.000	0.000	0.000
122	A	154	TYR	0	-0.045	-0.033	33.777	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	155	TYR	0	0.010	-0.028	31.298	0.003	0.003	0.000	0.000	0.000	0.000
124	A	156	LEU	0	-0.026	-0.013	37.839	0.006	0.006	0.000	0.000	0.000	0.000
125	A	157	ASN	0	-0.015	0.003	40.759	0.007	0.007	0.000	0.000	0.000	0.000
126	A	158	ASP	-1	-0.805	-0.876	38.321	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	159	LEU	0	0.017	0.015	40.886	0.016	0.016	0.000	0.000	0.000	0.000
128	A	160	ASP	-1	-0.825	-0.889	42.846	0.073	0.073	0.000	0.000	0.000	0.000
129	A	161	ARG	1	0.722	0.821	35.525	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	162	ILE	0	0.000	0.002	37.356	0.014	0.014	0.000	0.000	0.000	0.000
131	A	163	SER	0	-0.034	-0.031	40.101	0.028	0.028	0.000	0.000	0.000	0.000
132	A	164	GLN	0	-0.056	-0.013	42.710	0.009	0.009	0.000	0.000	0.000	0.000
133	A	165	SER	0	0.018	0.000	42.267	0.013	0.013	0.000	0.000	0.000	0.000
134	A	166	ASN	0	-0.037	-0.024	41.622	0.023	0.023	0.000	0.000	0.000	0.000
135	A	167	TYR	0	-0.018	-0.021	34.902	0.009	0.009	0.000	0.000	0.000	0.000
136	A	168	ILE	0	0.013	0.001	33.239	0.043	0.043	0.000	0.000	0.000	0.000
137	A	169	PRO	0	-0.067	-0.021	31.312	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	170	THR	0	0.062	0.022	31.814	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	171	GLN	0	0.100	0.033	24.594	0.075	0.075	0.000	0.000	0.000	0.000
140	A	172	GLN	0	0.010	0.010	27.337	0.016	0.016	0.000	0.000	0.000	0.000
141	A	173	ASP	-1	-0.696	-0.783	29.555	0.102	0.102	0.000	0.000	0.000	0.000
142	A	174	VAL	0	0.043	0.027	25.198	0.032	0.032	0.000	0.000	0.000	0.000
143	A	175	LEU	0	-0.037	-0.004	22.885	0.061	0.061	0.000	0.000	0.000	0.000
144	A	176	ARG	1	0.859	0.938	26.220	0.099	0.099	0.000	0.000	0.000	0.000
145	A	177	THR	0	-0.034	0.001	27.094	0.043	0.043	0.000	0.000	0.000	0.000
146	A	178	ARG	1	0.816	0.908	26.157	-0.410	-0.410	0.000	0.000	0.000	0.000
147	A	179	VAL	0	0.065	0.023	25.313	0.014	0.014	0.000	0.000	0.000	0.000
148	A	180	LYS	1	0.872	0.935	25.676	-0.663	-0.663	0.000	0.000	0.000	0.000
149	A	181	THR	0	0.045	0.025	19.670	0.021	0.021	0.000	0.000	0.000	0.000
150	A	182	THR	0	-0.081	-0.071	22.274	-0.074	-0.074	0.000	0.000	0.000	0.000
151	A	183	GLY	0	-0.037	-0.021	20.127	0.125	0.125	0.000	0.000	0.000	0.000
152	A	184	ILE	0	-0.018	-0.022	13.798	-0.218	-0.218	0.000	0.000	0.000	0.000
153	A	185	VAL	0	-0.013	-0.001	14.454	0.194	0.194	0.000	0.000	0.000	0.000
154	A	186	GLU	-1	-0.842	-0.908	6.618	13.828	13.828	0.000	0.000	0.000	0.000
155	A	187	THR	0	-0.041	-0.025	10.189	-0.610	-0.610	0.000	0.000	0.000	0.000
156	A	188	HIS	0	0.013	0.001	6.912	1.298	1.298	0.000	0.000	0.000	0.000
157	A	189	PHE	0	0.051	0.030	7.920	-0.686	-0.686	0.000	0.000	0.000	0.000
158	A	190	THR	0	0.003	-0.003	6.972	-0.677	-0.677	0.000	0.000	0.000	0.000
159	A	191	PHE	0	-0.065	-0.037	7.563	1.137	1.137	0.000	0.000	0.000	0.000
160	A	192	LYS	1	0.817	0.887	8.227	2.422	2.422	0.000	0.000	0.000	0.000
161	A	193	ASP	-1	-0.898	-0.947	8.287	-6.864	-6.864	0.000	0.000	0.000	0.000
166	A	198	MET	0	-0.009	0.008	5.594	-2.766	-2.766	0.000	0.000	0.000	0.000
167	A	199	PHE	0	0.010	-0.003	6.947	0.514	0.514	0.000	0.000	0.000	0.000
168	A	200	ASP	-1	-0.758	-0.852	11.651	0.211	0.211	0.000	0.000	0.000	0.000
169	A	201	VAL	0	-0.006	-0.009	15.383	0.353	0.353	0.000	0.000	0.000	0.000
170	A	202	GLY	0	0.015	0.011	18.379	-0.216	-0.216	0.000	0.000	0.000	0.000
171	A	203	GLY	0	0.017	-0.001	22.000	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	204	GLN	0	0.030	0.007	23.751	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	205	ARG	1	0.768	0.844	26.161	-0.175	-0.175	0.000	0.000	0.000	0.000
174	A	206	SER	0	-0.040	-0.016	27.695	0.013	0.013	0.000	0.000	0.000	0.000
175	A	207	GLU	-1	-0.773	-0.842	22.895	1.273	1.273	0.000	0.000	0.000	0.000
176	A	208	ARG	1	0.876	0.926	22.354	-0.262	-0.262	0.000	0.000	0.000	0.000
177	A	209	LYS	1	0.900	0.951	22.242	-0.833	-0.833	0.000	0.000	0.000	0.000
178	A	210	LYS	1	0.817	0.895	20.083	-1.277	-1.277	0.000	0.000	0.000	0.000
179	A	211	TRP	0	0.029	0.008	17.800	0.196	0.196	0.000	0.000	0.000	0.000
180	A	212	ILE	0	0.067	0.050	16.582	0.200	0.200	0.000	0.000	0.000	0.000
181	A	213	HIS	0	-0.002	0.001	15.852	0.210	0.210	0.000	0.000	0.000	0.000
182	A	214	CYS	0	-0.082	-0.036	11.865	0.414	0.414	0.000	0.000	0.000	0.000
183	A	215	PHE	0	0.031	-0.008	11.826	0.085	0.085	0.000	0.000	0.000	0.000
184	A	216	GLU	-1	-0.893	-0.926	11.461	2.900	2.900	0.000	0.000	0.000	0.000
185	A	217	GLY	0	0.016	0.006	8.313	1.004	1.004	0.000	0.000	0.000	0.000
186	A	218	VAL	0	-0.041	-0.012	7.226	-0.503	-0.503	0.000	0.000	0.000	0.000
187	A	219	THR	0	0.020	0.040	5.824	-1.369	-1.369	0.000	0.000	0.000	0.000
188	A	220	ALA	0	0.033	0.011	8.271	-0.149	-0.149	0.000	0.000	0.000	0.000
189	A	221	ILE	0	0.009	0.006	10.741	0.900	0.900	0.000	0.000	0.000	0.000
190	A	222	ILE	0	0.008	0.017	13.617	-0.210	-0.210	0.000	0.000	0.000	0.000
191	A	223	PHE	0	0.015	0.012	15.709	0.409	0.409	0.000	0.000	0.000	0.000
192	A	224	CYS	0	-0.071	-0.023	18.771	-0.114	-0.114	0.000	0.000	0.000	0.000
193	A	225	VAL	0	0.019	-0.001	21.401	0.141	0.141	0.000	0.000	0.000	0.000
194	A	226	ALA	0	-0.048	-0.013	25.171	-0.047	-0.047	0.000	0.000	0.000	0.000
195	A	227	LEU	0	0.062	0.032	27.894	0.022	0.022	0.000	0.000	0.000	0.000
196	A	228	SER	0	0.017	-0.001	30.450	0.013	0.013	0.000	0.000	0.000	0.000
197	A	229	ASP	-1	-0.803	-0.930	29.735	0.027	0.027	0.000	0.000	0.000	0.000
198	A	230	TYR	0	-0.037	-0.045	32.770	0.026	0.026	0.000	0.000	0.000	0.000
199	A	231	ASP	-1	-0.754	-0.829	35.142	-0.076	-0.076	0.000	0.000	0.000	0.000
200	A	232	LEU	0	-0.007	0.011	33.845	0.025	0.025	0.000	0.000	0.000	0.000
201	A	233	VAL	0	0.050	0.038	36.261	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	234	LEU	0	-0.045	-0.010	30.857	0.017	0.017	0.000	0.000	0.000	0.000
203	A	235	ALA	0	-0.005	-0.006	32.591	0.004	0.004	0.000	0.000	0.000	0.000
204	A	236	GLU	-1	-0.879	-0.957	29.904	0.401	0.401	0.000	0.000	0.000	0.000
205	A	237	ASP	-1	-0.800	-0.902	34.323	0.204	0.204	0.000	0.000	0.000	0.000
206	A	238	GLU	-1	-0.802	-0.879	36.743	0.168	0.168	0.000	0.000	0.000	0.000
207	A	239	GLU	-1	-0.911	-0.949	39.349	0.141	0.141	0.000	0.000	0.000	0.000
208	A	240	MET	0	-0.091	-0.021	33.219	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	241	ASN	0	0.043	0.010	35.045	0.003	0.003	0.000	0.000	0.000	0.000
210	A	242	ARG	1	0.755	0.860	31.248	-0.117	-0.117	0.000	0.000	0.000	0.000
211	A	243	MET	0	0.022	0.028	30.577	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	244	HIS	0	0.036	-0.004	30.861	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	245	GLU	-1	-0.767	-0.843	28.980	0.215	0.215	0.000	0.000	0.000	0.000
214	A	246	SER	0	-0.034	-0.029	26.540	0.012	0.012	0.000	0.000	0.000	0.000
215	A	247	MET	0	0.064	0.078	26.493	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	248	LYS	1	0.881	0.941	27.774	-0.132	-0.132	0.000	0.000	0.000	0.000
217	A	249	LEU	0	-0.102	-0.051	23.239	0.041	0.041	0.000	0.000	0.000	0.000
218	A	250	PHE	0	0.043	0.010	21.038	0.026	0.026	0.000	0.000	0.000	0.000
219	A	251	ASP	-1	-0.850	-0.907	23.523	-0.368	-0.368	0.000	0.000	0.000	0.000
220	A	252	SER	0	-0.031	-0.023	24.526	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	253	ILE	0	-0.048	-0.027	18.247	0.083	0.083	0.000	0.000	0.000	0.000
222	A	254	CYS	0	-0.019	-0.001	19.800	-0.145	-0.145	0.000	0.000	0.000	0.000
223	A	255	ASN	0	0.004	-0.014	21.162	-0.215	-0.215	0.000	0.000	0.000	0.000
224	A	256	ASN	0	-0.064	-0.022	19.065	0.129	0.129	0.000	0.000	0.000	0.000
225	A	257	LYS	0	0.037	0.044	18.958	-0.189	-0.189	0.000	0.000	0.000	0.000
226	A	258	TRP	0	-0.036	-0.021	14.546	0.028	0.028	0.000	0.000	0.000	0.000
227	A	259	PHE	0	-0.050	-0.034	13.764	0.026	0.026	0.000	0.000	0.000	0.000
228	A	260	THR	0	0.022	-0.017	15.798	-0.230	-0.230	0.000	0.000	0.000	0.000
229	A	261	GLU	-1	-0.856	-0.928	12.927	-2.504	-2.504	0.000	0.000	0.000	0.000
230	A	262	THR	0	-0.086	-0.026	11.716	-0.427	-0.427	0.000	0.000	0.000	0.000
231	A	263	SER	0	0.014	-0.011	12.310	0.141	0.141	0.000	0.000	0.000	0.000
232	A	264	ILE	0	-0.003	0.000	14.034	0.178	0.178	0.000	0.000	0.000	0.000
233	A	265	ILE	0	-0.012	0.002	13.355	-0.050	-0.050	0.000	0.000	0.000	0.000
234	A	266	LEU	0	-0.012	0.005	17.532	0.274	0.274	0.000	0.000	0.000	0.000
235	A	267	PHE	0	0.012	-0.014	16.973	-0.028	-0.028	0.000	0.000	0.000	0.000
236	A	268	LEU	0	0.047	0.031	21.757	0.173	0.173	0.000	0.000	0.000	0.000
237	A	269	ASN	0	0.034	0.006	23.804	-0.076	-0.076	0.000	0.000	0.000	0.000
238	A	270	LYS	1	0.792	0.887	25.813	0.073	0.073	0.000	0.000	0.000	0.000
239	A	271	LYS	1	0.929	0.964	26.647	0.807	0.807	0.000	0.000	0.000	0.000
240	A	272	ASP	-1	-0.786	-0.887	30.356	-0.291	-0.291	0.000	0.000	0.000	0.000
241	A	273	LEU	0	-0.022	-0.018	31.578	0.030	0.030	0.000	0.000	0.000	0.000
242	A	274	PHE	0	-0.030	-0.016	32.738	0.029	0.029	0.000	0.000	0.000	0.000
243	A	275	GLU	-1	-0.925	-0.956	34.526	-0.386	-0.386	0.000	0.000	0.000	0.000
244	A	276	GLU	-1	-0.900	-0.950	36.462	-0.211	-0.211	0.000	0.000	0.000	0.000
245	A	277	LYS	1	0.763	0.869	35.824	0.111	0.111	0.000	0.000	0.000	0.000
246	A	278	ILE	0	0.031	0.012	37.975	0.016	0.016	0.000	0.000	0.000	0.000
247	A	279	LYS	1	0.826	0.906	39.885	0.284	0.284	0.000	0.000	0.000	0.000
248	A	280	ARG	1	0.845	0.931	41.062	0.152	0.152	0.000	0.000	0.000	0.000
249	A	281	SER	0	-0.039	-0.034	40.867	0.020	0.020	0.000	0.000	0.000	0.000
250	A	282	PRO	0	0.021	0.033	41.453	-0.023	-0.023	0.000	0.000	0.000	0.000
251	A	283	LEU	0	0.066	0.025	36.151	0.018	0.018	0.000	0.000	0.000	0.000
252	A	284	THR	0	-0.008	0.000	39.707	0.007	0.007	0.000	0.000	0.000	0.000
253	A	285	ILE	0	-0.070	-0.021	40.223	0.018	0.018	0.000	0.000	0.000	0.000
254	A	286	CYS	0	-0.088	-0.024	34.781	0.024	0.024	0.000	0.000	0.000	0.000
255	A	287	TYR	0	0.020	-0.034	32.828	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	288	PRO	0	0.006	-0.003	39.602	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	289	GLU	-1	-0.823	-0.888	39.659	-0.265	-0.265	0.000	0.000	0.000	0.000
258	A	290	TYR	0	-0.054	-0.039	39.199	-0.026	-0.026	0.000	0.000	0.000	0.000
259	A	291	THR	0	-0.029	-0.027	42.166	0.011	0.011	0.000	0.000	0.000	0.000
260	A	292	GLY	0	0.005	0.024	42.014	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	293	SER	0	-0.032	-0.031	42.777	0.036	0.036	0.000	0.000	0.000	0.000
262	A	294	ASN	0	-0.019	-0.004	41.543	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	295	THR	0	-0.001	-0.010	40.680	0.009	0.009	0.000	0.000	0.000	0.000
264	A	296	TYR	0	0.019	0.007	30.734	0.008	0.008	0.000	0.000	0.000	0.000
265	A	297	GLU	-1	-0.859	-0.944	34.282	-0.631	-0.631	0.000	0.000	0.000	0.000
266	A	298	GLU	-1	-0.839	-0.900	35.367	-0.429	-0.429	0.000	0.000	0.000	0.000
267	A	299	ALA	0	0.029	0.016	36.858	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	300	ALA	0	-0.023	-0.014	31.662	0.005	0.005	0.000	0.000	0.000	0.000
269	A	301	ALA	0	0.038	0.020	31.791	-0.035	-0.035	0.000	0.000	0.000	0.000
270	A	302	TYR	0	-0.041	-0.043	32.878	-0.034	-0.034	0.000	0.000	0.000	0.000
271	A	303	ILE	0	-0.008	-0.013	29.794	0.009	0.009	0.000	0.000	0.000	0.000
272	A	304	GLN	0	-0.059	-0.049	26.881	0.048	0.048	0.000	0.000	0.000	0.000
273	A	305	CYS	0	-0.038	-0.014	29.182	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	306	GLN	0	0.027	0.012	31.203	0.008	0.008	0.000	0.000	0.000	0.000
275	A	307	PHE	0	-0.050	-0.038	25.863	0.058	0.058	0.000	0.000	0.000	0.000
276	A	308	GLU	-1	-0.780	-0.861	25.586	-1.076	-1.076	0.000	0.000	0.000	0.000
277	A	309	ASP	-1	-0.878	-0.955	27.615	-0.643	-0.643	0.000	0.000	0.000	0.000
278	A	310	LEU	0	-0.081	-0.029	27.517	0.033	0.033	0.000	0.000	0.000	0.000
279	A	311	ASN	0	0.001	0.014	24.074	0.096	0.096	0.000	0.000	0.000	0.000
280	A	312	ARG	1	0.888	0.930	26.370	0.407	0.407	0.000	0.000	0.000	0.000
281	A	313	ARG	0	-0.162	-0.110	22.683	0.141	0.141	0.000	0.000	0.000	0.000
282	A	314	LYS	1	0.808	0.902	24.905	0.601	0.601	0.000	0.000	0.000	0.000
283	A	315	ASP	-1	-0.955	-0.964	26.558	-0.939	-0.939	0.000	0.000	0.000	0.000
284	A	316	THR	-1	-0.761	-0.833	21.254	-1.274	-1.274	0.000	0.000	0.000	0.000
285	A	317	LYS	1	0.779	0.882	16.714	1.647	1.647	0.000	0.000	0.000	0.000
286	A	318	GLU	-1	-0.889	-0.939	19.537	-1.627	-1.627	0.000	0.000	0.000	0.000
287	A	319	ILE	0	-0.059	-0.034	20.046	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	320	TYR	0	0.012	-0.005	16.162	0.048	0.048	0.000	0.000	0.000	0.000
289	A	321	THR	0	-0.033	-0.056	19.761	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	322	HIS	0	-0.010	-0.003	18.920	0.085	0.085	0.000	0.000	0.000	0.000
291	A	323	PHE	0	0.041	0.031	22.921	0.113	0.113	0.000	0.000	0.000	0.000
292	A	324	THR	0	-0.014	-0.020	21.264	-0.040	-0.040	0.000	0.000	0.000	0.000
293	A	325	CYS	0	-0.054	-0.025	24.675	0.107	0.107	0.000	0.000	0.000	0.000
294	A	326	ALA	0	0.037	0.010	22.732	-0.031	-0.031	0.000	0.000	0.000	0.000
295	A	327	THR	0	0.020	0.008	23.508	0.036	0.036	0.000	0.000	0.000	0.000
296	A	328	ASP	-1	-0.868	-0.934	25.516	-0.622	-0.622	0.000	0.000	0.000	0.000
297	A	329	THR	0	0.020	-0.020	21.517	-0.049	-0.049	0.000	0.000	0.000	0.000
298	A	330	LYS	1	0.973	0.998	21.833	0.661	0.661	0.000	0.000	0.000	0.000
299	A	331	ASN	0	-0.031	-0.025	22.873	-0.067	-0.067	0.000	0.000	0.000	0.000
300	A	332	VAL	0	0.042	0.015	18.334	-0.127	-0.127	0.000	0.000	0.000	0.000
301	A	333	GLN	0	-0.002	0.006	18.080	-0.067	-0.067	0.000	0.000	0.000	0.000
302	A	334	PHE	0	-0.039	-0.022	17.996	-0.271	-0.271	0.000	0.000	0.000	0.000
303	A	335	VAL	0	0.012	0.009	18.346	-0.187	-0.187	0.000	0.000	0.000	0.000
304	A	336	PHE	0	0.040	0.008	10.279	-0.135	-0.135	0.000	0.000	0.000	0.000
305	A	337	ASP	-1	-0.875	-0.914	13.937	-3.695	-3.695	0.000	0.000	0.000	0.000
306	A	338	ALA	0	0.059	0.023	14.816	-0.493	-0.493	0.000	0.000	0.000	0.000
307	A	339	VAL	0	-0.006	-0.007	12.703	-0.223	-0.223	0.000	0.000	0.000	0.000
308	A	340	THR	0	-0.025	-0.023	9.390	-0.739	-0.739	0.000	0.000	0.000	0.000
309	A	341	ASP	-1	-0.839	-0.908	10.819	-5.472	-5.472	0.000	0.000	0.000	0.000
310	A	342	VAL	0	-0.063	-0.024	13.105	-0.234	-0.234	0.000	0.000	0.000	0.000
311	A	343	ILE	0	0.000	-0.007	7.632	-0.232	-0.232	0.000	0.000	0.000	0.000
312	A	344	ILE	0	-0.034	-0.020	8.280	-1.300	-1.300	0.000	0.000	0.000	0.000
313	A	345	LYS	1	0.933	0.960	9.523	3.242	3.242	0.000	0.000	0.000	0.000
314	A	346	ASN	0	-0.018	-0.006	11.754	0.990	0.990	0.000	0.000	0.000	0.000
315	A	347	ASN	0	-0.039	-0.010	6.422	1.589	1.589	0.000	0.000	0.000	0.000
316	A	348	LEU	-1	-0.953	-0.954	8.725	-7.430	-7.430	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:GLU)