FMO DATABASE

FMODB ID: G6NL1

Calculation Name: 2GAS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GAS

Chain ID: A

ChEMBL ID:

UniProt ID: P52575

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	307
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4523078.354144
FMO2-HF: Nuclear repulsion	4404944.969844
FMO2-HF: Total energy	-118133.3843
FMO2-MP2: Total energy	-118485.987697

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:3:THR)

Summations of interaction energy for fragment #1(A:3:THR)

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.
-15.603	-7.944	1.841	-3.736	-5.764	-0.025

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / 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	5	ASN	0	-0.073	-0.023	3.485	-4.766	-2.601	0.001	-0.931	-1.235	0.003
4	A	6	LYS	1	0.903	0.966	4.738	-1.849	-1.735	-0.001	-0.008	-0.106	0.000
5	A	7	ILE	0	0.042	0.021	5.629	0.423	0.423	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.016	-0.004	8.781	-0.210	-0.210	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.001	0.005	11.801	0.086	0.086	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.010	-0.009	14.561	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.036	0.014	18.266	0.002	0.002	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.017	0.000	16.875	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.019	0.020	18.381	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.033	0.024	21.215	0.017	0.017	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.010	-0.007	21.383	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.060	0.031	18.674	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.045	0.011	17.332	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.902	0.957	16.263	0.257	0.257	0.000	0.000	0.000	0.000
17	A	19	HIS	0	0.029	0.009	15.708	-0.121	-0.121	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.008	0.034	12.118	-0.083	-0.083	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.025	-0.004	11.432	-0.152	-0.152	0.000	0.000	0.000	0.000
20	A	22	TRP	0	0.002	-0.022	11.227	-0.182	-0.182	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.003	0.012	9.859	-0.204	-0.204	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.015	-0.028	7.122	-0.281	-0.281	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.007	-0.003	6.241	-0.781	-0.781	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.898	0.950	7.345	0.696	0.696	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.043	-0.022	3.736	-0.136	0.021	0.001	-0.032	-0.126	0.000
26	A	28	GLY	0	0.017	0.016	2.854	-3.334	-1.768	0.860	-0.938	-1.488	-0.010
27	A	29	ASN	0	-0.061	-0.032	2.883	-6.774	-3.901	0.966	-1.620	-2.219	-0.017
28	A	30	PRO	0	0.000	0.018	3.607	1.221	1.511	0.007	-0.047	-0.250	0.000
29	A	31	THR	0	0.017	0.009	6.475	0.479	0.479	0.000	0.000	0.000	0.000
30	A	32	TYR	0	0.009	0.003	9.296	0.159	0.159	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.033	0.018	12.748	0.041	0.041	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.021	0.008	15.871	0.016	0.016	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.035	-0.024	18.931	0.006	0.006	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.930	0.975	22.033	0.132	0.132	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.945	0.983	22.399	0.269	0.269	0.000	0.000	0.000	0.000
36	A	38	THR	0	0.033	0.013	27.183	0.011	0.011	0.000	0.000	0.000	0.000
37	A	48	ILE	0	0.019	0.009	30.067	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	49	THR	0	-0.050	-0.033	29.728	0.006	0.006	0.000	0.000	0.000	0.000
39	A	50	ALA	0	0.034	0.008	32.651	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	51	ALA	0	-0.076	-0.021	28.636	0.001	0.001	0.000	0.000	0.000	0.000
41	A	52	ASN	0	0.065	0.024	29.846	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	53	PRO	0	0.030	-0.002	29.447	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	54	GLU	-1	-0.865	-0.913	29.404	-0.203	-0.203	0.000	0.000	0.000	0.000
44	A	55	THR	0	-0.010	-0.006	25.401	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.885	0.942	24.992	0.180	0.180	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.938	-0.974	24.237	-0.313	-0.313	0.000	0.000	0.000	0.000
47	A	58	GLU	-1	-0.842	-0.913	24.468	-0.312	-0.312	0.000	0.000	0.000	0.000
48	A	59	LEU	0	-0.081	-0.043	20.433	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	60	ILE	0	-0.062	-0.034	19.828	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	61	ASP	-1	-0.848	-0.911	19.848	-0.411	-0.411	0.000	0.000	0.000	0.000
51	A	62	ASN	0	-0.016	-0.005	17.603	-0.100	-0.100	0.000	0.000	0.000	0.000
52	A	63	TYR	0	0.001	-0.028	15.722	-0.071	-0.071	0.000	0.000	0.000	0.000
53	A	64	GLN	0	0.005	-0.004	15.168	-0.097	-0.097	0.000	0.000	0.000	0.000
54	A	65	SER	0	-0.103	-0.050	16.542	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	66	LEU	0	-0.035	-0.024	12.700	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	67	GLY	0	-0.008	0.006	11.769	-0.229	-0.229	0.000	0.000	0.000	0.000
57	A	68	VAL	0	-0.045	-0.018	11.808	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	69	ILE	0	-0.023	-0.004	11.081	0.139	0.139	0.000	0.000	0.000	0.000
59	A	70	LEU	0	-0.030	-0.023	14.377	0.051	0.051	0.000	0.000	0.000	0.000
60	A	71	LEU	0	-0.038	-0.009	15.273	0.033	0.033	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.946	-0.987	18.978	-0.158	-0.158	0.000	0.000	0.000	0.000
62	A	73	GLY	0	0.054	0.002	22.673	0.024	0.024	0.000	0.000	0.000	0.000
63	A	74	ASP	-1	-0.893	-0.971	23.862	-0.101	-0.101	0.000	0.000	0.000	0.000
64	A	75	ILE	0	-0.004	0.016	21.837	0.012	0.012	0.000	0.000	0.000	0.000
65	A	76	ASN	0	-0.045	-0.037	25.144	0.027	0.027	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.868	-0.920	27.244	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	78	HIS	0	-0.024	-0.025	26.472	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-0.900	-0.943	25.626	0.002	0.002	0.000	0.000	0.000	0.000
69	A	80	THR	0	-0.047	-0.032	24.378	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	81	LEU	0	0.000	-0.001	21.123	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	82	VAL	0	0.003	0.012	20.720	0.006	0.006	0.000	0.000	0.000	0.000
72	A	83	LYS	1	0.907	0.956	20.646	0.116	0.116	0.000	0.000	0.000	0.000
73	A	84	ALA	0	-0.008	-0.002	18.118	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	85	ILE	0	0.044	0.002	16.354	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.935	0.979	15.842	-0.111	-0.111	0.000	0.000	0.000	0.000
76	A	87	GLN	0	-0.065	-0.026	15.064	0.053	0.053	0.000	0.000	0.000	0.000
77	A	88	VAL	0	-0.053	-0.023	11.158	-0.071	-0.071	0.000	0.000	0.000	0.000
78	A	89	ASP	-1	-0.836	-0.919	8.604	1.073	1.073	0.000	0.000	0.000	0.000
79	A	90	ILE	0	-0.008	-0.001	7.196	0.063	0.063	0.000	0.000	0.000	0.000
80	A	91	VAL	0	0.007	0.012	10.858	-0.195	-0.195	0.000	0.000	0.000	0.000
81	A	92	ILE	0	0.020	0.012	10.782	0.044	0.044	0.000	0.000	0.000	0.000
82	A	93	CYS	0	-0.054	-0.025	14.729	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	94	ALA	0	0.000	0.009	17.346	0.013	0.013	0.000	0.000	0.000	0.000
84	A	95	ALA	0	0.025	0.021	18.898	0.005	0.005	0.000	0.000	0.000	0.000
85	A	96	GLY	0	-0.013	-0.029	22.397	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	97	ARG	1	0.916	0.962	24.971	0.126	0.126	0.000	0.000	0.000	0.000
87	A	98	LEU	0	-0.057	-0.028	22.052	0.006	0.006	0.000	0.000	0.000	0.000
88	A	99	LEU	0	0.037	0.040	26.221	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	100	ILE	0	0.028	0.022	26.023	0.004	0.004	0.000	0.000	0.000	0.000
90	A	101	GLU	-1	-0.733	-0.891	27.251	0.008	0.008	0.000	0.000	0.000	0.000
91	A	102	ASP	-1	-0.854	-0.924	27.328	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	103	GLN	0	-0.036	-0.017	22.466	0.009	0.009	0.000	0.000	0.000	0.000
93	A	104	VAL	0	0.028	0.024	24.829	0.019	0.019	0.000	0.000	0.000	0.000
94	A	105	LYS	1	0.828	0.906	26.930	0.016	0.016	0.000	0.000	0.000	0.000
95	A	106	ILE	0	0.004	0.001	20.374	0.002	0.002	0.000	0.000	0.000	0.000
96	A	107	ILE	0	0.033	0.026	21.529	0.019	0.019	0.000	0.000	0.000	0.000
97	A	108	LYS	1	0.949	0.985	23.506	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	109	ALA	0	-0.007	-0.013	22.601	0.011	0.011	0.000	0.000	0.000	0.000
99	A	110	ILE	0	-0.003	-0.003	17.470	0.012	0.012	0.000	0.000	0.000	0.000
100	A	111	LYS	1	0.814	0.894	20.786	-0.208	-0.208	0.000	0.000	0.000	0.000
101	A	112	GLU	-1	-0.901	-0.934	23.357	0.100	0.100	0.000	0.000	0.000	0.000
102	A	113	ALA	0	-0.072	-0.034	19.298	0.004	0.004	0.000	0.000	0.000	0.000
103	A	114	GLY	0	-0.004	-0.003	20.551	0.013	0.013	0.000	0.000	0.000	0.000
104	A	115	ASN	0	-0.056	-0.030	14.503	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	116	VAL	0	-0.044	-0.017	14.309	0.095	0.095	0.000	0.000	0.000	0.000
106	A	117	LYS	1	0.966	0.979	9.791	-1.602	-1.602	0.000	0.000	0.000	0.000
107	A	118	LYS	1	0.804	0.912	10.090	-1.063	-1.063	0.000	0.000	0.000	0.000
108	A	119	PHE	0	-0.009	-0.010	13.375	-0.076	-0.076	0.000	0.000	0.000	0.000
109	A	120	PHE	0	0.022	0.011	11.359	0.009	0.009	0.000	0.000	0.000	0.000
110	A	121	PRO	0	0.031	0.019	16.254	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	122	SER	0	-0.002	-0.016	19.468	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	123	GLU	-1	-0.847	-0.897	20.438	0.090	0.090	0.000	0.000	0.000	0.000
113	A	124	PHE	0	-0.065	-0.058	16.241	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	125	GLY	0	0.059	0.021	21.503	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	126	LEU	0	-0.002	0.016	24.332	0.008	0.008	0.000	0.000	0.000	0.000
116	A	127	ASP	-1	-0.737	-0.875	25.592	0.128	0.128	0.000	0.000	0.000	0.000
117	A	128	VAL	0	-0.017	-0.019	26.438	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.798	-0.871	27.732	0.127	0.127	0.000	0.000	0.000	0.000
119	A	130	ARG	1	0.704	0.844	26.138	-0.130	-0.130	0.000	0.000	0.000	0.000
120	A	131	HIS	0	-0.011	0.004	31.251	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	132	ASP	-1	-0.911	-0.954	33.660	0.050	0.050	0.000	0.000	0.000	0.000
122	A	133	ALA	0	-0.012	-0.003	35.392	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	134	VAL	0	0.028	0.020	37.433	0.005	0.005	0.000	0.000	0.000	0.000
124	A	135	GLU	-1	-0.866	-0.936	39.052	0.012	0.012	0.000	0.000	0.000	0.000
125	A	136	PRO	0	-0.048	-0.040	39.078	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	137	VAL	0	0.024	0.001	33.744	0.000	0.000	0.000	0.000	0.000	0.000
127	A	138	ARG	1	0.886	0.952	34.703	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	139	GLN	0	0.027	0.010	35.174	0.008	0.008	0.000	0.000	0.000	0.000
129	A	140	VAL	0	0.020	0.015	30.679	0.002	0.002	0.000	0.000	0.000	0.000
130	A	141	PHE	0	-0.014	-0.020	30.447	0.002	0.002	0.000	0.000	0.000	0.000
131	A	142	GLU	-1	-0.843	-0.931	30.596	0.070	0.070	0.000	0.000	0.000	0.000
132	A	143	GLU	-1	-0.917	-0.950	30.295	0.022	0.022	0.000	0.000	0.000	0.000
133	A	144	LYS	1	0.874	0.926	24.855	0.010	0.010	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.053	0.032	27.169	0.016	0.016	0.000	0.000	0.000	0.000
135	A	146	SER	0	-0.032	-0.023	28.956	0.016	0.016	0.000	0.000	0.000	0.000
136	A	147	ILE	0	-0.045	-0.022	24.491	0.010	0.010	0.000	0.000	0.000	0.000
137	A	148	ARG	1	0.720	0.844	24.123	-0.103	-0.103	0.000	0.000	0.000	0.000
138	A	149	ARG	1	0.746	0.848	25.695	-0.124	-0.124	0.000	0.000	0.000	0.000
139	A	150	VAL	0	-0.020	0.001	26.661	0.010	0.010	0.000	0.000	0.000	0.000
140	A	151	ILE	0	0.005	-0.003	21.170	0.012	0.012	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.813	-0.888	23.891	0.220	0.220	0.000	0.000	0.000	0.000
142	A	153	ALA	0	-0.050	-0.016	25.323	0.014	0.014	0.000	0.000	0.000	0.000
143	A	154	GLU	-1	-0.922	-0.968	24.964	0.174	0.174	0.000	0.000	0.000	0.000
144	A	155	GLY	0	-0.029	0.012	23.795	0.013	0.013	0.000	0.000	0.000	0.000
145	A	156	VAL	0	-0.063	-0.025	18.790	0.036	0.036	0.000	0.000	0.000	0.000
146	A	157	PRO	0	-0.012	0.016	15.884	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	158	TYR	0	0.026	0.003	16.906	0.000	0.000	0.000	0.000	0.000	0.000
148	A	159	THR	0	0.024	0.000	14.496	0.095	0.095	0.000	0.000	0.000	0.000
149	A	160	TYR	0	-0.042	-0.035	16.743	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	161	LEU	0	0.013	0.009	15.275	0.016	0.016	0.000	0.000	0.000	0.000
151	A	162	CYS	0	0.005	0.009	18.396	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	163	CYS	0	-0.015	-0.012	19.645	0.000	0.000	0.000	0.000	0.000	0.000
153	A	164	HIS	0	-0.031	-0.013	21.526	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	165	ALA	0	0.014	0.014	25.281	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	166	PHE	0	0.034	0.019	20.340	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	167	THR	0	0.028	-0.010	24.529	0.004	0.004	0.000	0.000	0.000	0.000
157	A	168	GLY	0	-0.044	-0.018	25.543	0.007	0.007	0.000	0.000	0.000	0.000
158	A	169	TYR	0	-0.080	-0.039	25.018	0.003	0.003	0.000	0.000	0.000	0.000
159	A	170	PHE	0	0.015	0.009	28.509	0.008	0.008	0.000	0.000	0.000	0.000
160	A	171	LEU	0	-0.008	-0.001	28.429	0.003	0.003	0.000	0.000	0.000	0.000
161	A	172	ARG	1	0.853	0.937	30.200	0.141	0.141	0.000	0.000	0.000	0.000
162	A	173	ASN	0	0.011	0.013	31.783	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	174	LEU	0	-0.025	-0.030	34.215	0.007	0.007	0.000	0.000	0.000	0.000
164	A	175	ALA	0	0.020	0.015	34.688	0.008	0.008	0.000	0.000	0.000	0.000
165	A	176	GLN	0	-0.037	-0.010	36.033	0.008	0.008	0.000	0.000	0.000	0.000
166	A	177	LEU	0	0.007	-0.008	38.600	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	178	ASP	-1	-0.974	-0.978	40.542	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	179	ALA	0	0.027	0.020	39.209	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	180	THR	0	-0.033	-0.014	35.371	0.000	0.000	0.000	0.000	0.000	0.000
170	A	181	ASP	-1	-0.838	-0.932	34.567	-0.129	-0.129	0.000	0.000	0.000	0.000
171	A	182	PRO	0	-0.001	0.006	34.462	0.008	0.008	0.000	0.000	0.000	0.000
172	A	183	PRO	0	0.005	0.036	37.142	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	184	ARG	1	0.929	0.940	38.627	0.093	0.093	0.000	0.000	0.000	0.000
174	A	185	ASP	-1	-0.893	-0.960	42.778	-0.050	-0.050	0.000	0.000	0.000	0.000
175	A	186	LYS	1	0.918	0.972	45.438	0.046	0.046	0.000	0.000	0.000	0.000
176	A	187	VAL	0	-0.012	0.006	40.763	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	188	VAL	0	-0.001	-0.001	43.149	0.004	0.004	0.000	0.000	0.000	0.000
178	A	189	ILE	0	-0.034	-0.011	40.924	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	190	LEU	0	0.015	0.006	39.389	0.003	0.003	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.063	-0.012	41.588	0.002	0.002	0.000	0.000	0.000	0.000
181	A	192	ASP	-1	-0.848	-0.951	42.645	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	193	GLY	0	0.046	0.021	40.208	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	194	ASN	0	-0.116	-0.059	39.469	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	195	VAL	0	0.056	0.042	35.564	0.005	0.005	0.000	0.000	0.000	0.000
185	A	196	LYS	1	0.741	0.866	31.939	0.003	0.003	0.000	0.000	0.000	0.000
186	A	197	GLY	0	0.076	0.050	31.105	0.005	0.005	0.000	0.000	0.000	0.000
187	A	198	ALA	0	-0.030	-0.022	25.511	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	199	TYR	0	0.010	0.005	25.953	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	200	VAL	0	0.025	0.005	19.392	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	201	THR	0	0.053	0.037	20.080	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	202	GLU	-1	-0.815	-0.931	19.740	-0.203	-0.203	0.000	0.000	0.000	0.000
192	A	203	ALA	0	0.003	0.004	16.948	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	204	ASP	-1	-0.794	-0.905	15.313	-0.356	-0.356	0.000	0.000	0.000	0.000
194	A	205	VAL	0	-0.008	0.004	15.292	0.007	0.007	0.000	0.000	0.000	0.000
195	A	206	GLY	0	0.008	-0.002	13.985	0.031	0.031	0.000	0.000	0.000	0.000
196	A	207	THR	0	0.007	-0.013	10.576	-0.094	-0.094	0.000	0.000	0.000	0.000
197	A	208	PHE	0	0.017	-0.008	10.617	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	209	THR	0	-0.015	-0.012	12.155	0.132	0.132	0.000	0.000	0.000	0.000
199	A	210	ILE	0	-0.012	0.000	6.389	0.170	0.170	0.000	0.000	0.000	0.000
200	A	211	ARG	1	0.826	0.902	7.686	0.136	0.136	0.000	0.000	0.000	0.000
201	A	212	ALA	0	0.045	0.028	8.969	0.313	0.313	0.000	0.000	0.000	0.000
202	A	213	ALA	0	-0.022	-0.030	7.776	0.246	0.246	0.000	0.000	0.000	0.000
203	A	214	ASN	0	-0.031	-0.020	3.775	1.449	1.943	0.007	-0.160	-0.340	-0.001
204	A	215	ASP	-1	-0.783	-0.849	6.217	1.680	1.680	0.000	0.000	0.000	0.000
205	A	216	PRO	0	-0.023	-0.019	8.134	-0.205	-0.205	0.000	0.000	0.000	0.000
206	A	217	ASN	0	-0.014	-0.017	10.807	-0.178	-0.178	0.000	0.000	0.000	0.000
207	A	218	THR	0	-0.033	-0.002	12.026	-0.132	-0.132	0.000	0.000	0.000	0.000
208	A	219	LEU	0	-0.007	0.003	14.572	-0.075	-0.075	0.000	0.000	0.000	0.000
209	A	220	ASN	0	0.000	-0.008	15.767	-0.026	-0.026	0.000	0.000	0.000	0.000
210	A	221	LYS	1	0.861	0.969	17.506	-0.487	-0.487	0.000	0.000	0.000	0.000
211	A	222	ALA	0	0.008	0.017	18.628	0.001	0.001	0.000	0.000	0.000	0.000
212	A	223	VAL	0	-0.022	-0.024	15.291	0.017	0.017	0.000	0.000	0.000	0.000
213	A	224	HIS	0	-0.017	0.014	18.650	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	225	ILE	0	-0.006	-0.004	16.940	0.003	0.003	0.000	0.000	0.000	0.000
215	A	226	ARG	1	0.779	0.861	20.864	-0.095	-0.095	0.000	0.000	0.000	0.000
216	A	227	LEU	0	-0.010	-0.002	19.121	0.008	0.008	0.000	0.000	0.000	0.000
217	A	228	PRO	0	0.059	0.020	23.081	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.907	0.951	23.855	0.106	0.106	0.000	0.000	0.000	0.000
219	A	230	ASN	0	-0.033	-0.017	23.658	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	231	TYR	0	0.038	0.032	26.910	0.001	0.001	0.000	0.000	0.000	0.000
221	A	232	LEU	0	-0.037	-0.035	28.810	0.002	0.002	0.000	0.000	0.000	0.000
222	A	233	THR	0	0.042	0.033	32.163	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	234	GLN	0	0.077	0.032	35.460	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	235	ASN	0	0.002	-0.022	36.992	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	236	GLU	-1	-0.836	-0.900	34.810	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	237	VAL	0	-0.018	0.000	32.614	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	238	ILE	0	0.005	-0.004	35.146	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	239	ALA	0	0.016	0.019	38.562	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	240	LEU	0	-0.066	-0.026	31.548	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	241	TRP	0	-0.026	-0.042	34.943	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	242	GLU	-1	-0.760	-0.864	37.060	-0.049	-0.049	0.000	0.000	0.000	0.000
232	A	243	LYS	1	0.891	0.953	34.474	0.075	0.075	0.000	0.000	0.000	0.000
233	A	244	LYS	1	0.738	0.880	31.976	0.109	0.109	0.000	0.000	0.000	0.000
234	A	245	ILE	0	-0.039	-0.012	37.830	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	246	GLY	0	-0.032	0.005	40.666	0.002	0.002	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.826	0.911	43.419	0.061	0.061	0.000	0.000	0.000	0.000
237	A	248	THR	0	-0.021	-0.013	44.043	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	249	LEU	0	-0.053	-0.015	41.061	0.000	0.000	0.000	0.000	0.000	0.000
239	A	250	GLU	-1	-0.905	-0.957	45.585	-0.036	-0.036	0.000	0.000	0.000	0.000
240	A	251	LYS	1	0.808	0.878	43.599	0.037	0.037	0.000	0.000	0.000	0.000
241	A	252	THR	0	-0.011	0.008	46.603	0.003	0.003	0.000	0.000	0.000	0.000
242	A	253	TYR	0	-0.053	-0.010	43.785	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	254	VAL	0	-0.014	-0.001	46.052	0.001	0.001	0.000	0.000	0.000	0.000
244	A	255	SER	0	0.004	-0.017	46.157	0.001	0.001	0.000	0.000	0.000	0.000
245	A	256	GLU	-1	-0.758	-0.893	43.790	0.009	0.009	0.000	0.000	0.000	0.000
246	A	257	GLU	-1	-0.903	-0.959	46.208	0.003	0.003	0.000	0.000	0.000	0.000
247	A	258	GLN	0	-0.043	-0.005	49.353	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	259	VAL	0	0.036	0.024	42.703	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	260	LEU	0	-0.004	-0.012	43.755	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	261	LYS	1	0.893	0.963	46.358	0.010	0.010	0.000	0.000	0.000	0.000
251	A	262	ASP	-1	-0.881	-0.953	46.336	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	263	ILE	0	-0.013	0.013	41.800	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	264	GLN	0	-0.093	-0.056	45.191	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	265	GLU	-1	-0.924	-0.963	47.728	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	266	SER	0	-0.049	-0.008	45.391	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	267	SER	0	-0.022	-0.016	46.314	0.001	0.001	0.000	0.000	0.000	0.000
257	A	268	PHE	0	0.051	0.050	37.475	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	269	PRO	0	-0.062	-0.048	38.255	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	270	HIS	1	0.936	0.938	39.560	0.041	0.041	0.000	0.000	0.000	0.000
260	A	271	ASN	0	0.141	0.079	41.410	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	272	TYR	0	0.001	-0.010	32.645	0.001	0.001	0.000	0.000	0.000	0.000
262	A	273	LEU	0	-0.019	-0.008	35.311	0.002	0.002	0.000	0.000	0.000	0.000
263	A	274	LEU	0	0.046	0.027	37.339	0.001	0.001	0.000	0.000	0.000	0.000
264	A	275	ALA	0	-0.009	0.006	38.329	0.003	0.003	0.000	0.000	0.000	0.000
265	A	276	LEU	0	-0.020	-0.003	31.286	0.004	0.004	0.000	0.000	0.000	0.000
266	A	277	TYR	0	0.016	-0.011	34.087	0.002	0.002	0.000	0.000	0.000	0.000
267	A	278	HIS	0	-0.037	-0.013	36.496	0.002	0.002	0.000	0.000	0.000	0.000
268	A	279	SER	0	-0.051	-0.061	33.573	0.006	0.006	0.000	0.000	0.000	0.000
269	A	280	GLN	0	0.035	0.028	30.835	0.001	0.001	0.000	0.000	0.000	0.000
270	A	281	GLN	0	-0.120	-0.080	33.903	0.002	0.002	0.000	0.000	0.000	0.000
271	A	282	ILE	0	-0.045	0.023	36.746	0.001	0.001	0.000	0.000	0.000	0.000
272	A	283	LYS	1	0.891	0.945	36.911	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	284	GLY	0	0.049	0.033	34.573	0.005	0.005	0.000	0.000	0.000	0.000
274	A	285	ASP	-1	-0.799	-0.874	31.274	0.011	0.011	0.000	0.000	0.000	0.000
275	A	286	ALA	0	0.014	-0.002	28.419	0.008	0.008	0.000	0.000	0.000	0.000
276	A	287	VAL	0	-0.082	-0.040	29.227	0.006	0.006	0.000	0.000	0.000	0.000
277	A	288	TYR	0	-0.029	-0.051	25.186	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	289	GLU	-1	-0.934	-0.953	29.290	0.096	0.096	0.000	0.000	0.000	0.000
279	A	290	ILE	0	-0.058	-0.032	23.857	0.002	0.002	0.000	0.000	0.000	0.000
280	A	291	ASP	-1	-0.854	-0.931	26.253	0.209	0.209	0.000	0.000	0.000	0.000
281	A	292	PRO	0	0.021	0.006	23.442	0.019	0.019	0.000	0.000	0.000	0.000
282	A	293	ALA	0	-0.020	-0.010	22.594	0.041	0.041	0.000	0.000	0.000	0.000
283	A	294	LYS	1	0.900	0.923	22.904	-0.177	-0.177	0.000	0.000	0.000	0.000
284	A	295	ASP	-1	-0.745	-0.849	21.612	0.191	0.191	0.000	0.000	0.000	0.000
285	A	296	ILE	0	0.014	0.008	16.016	0.024	0.024	0.000	0.000	0.000	0.000
286	A	297	GLU	-1	-0.752	-0.841	19.406	0.074	0.074	0.000	0.000	0.000	0.000
287	A	298	ALA	0	0.009	-0.005	16.912	0.015	0.015	0.000	0.000	0.000	0.000
288	A	299	SER	0	-0.032	-0.021	17.259	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	300	GLU	-1	-0.942	-0.971	19.680	0.109	0.109	0.000	0.000	0.000	0.000
290	A	301	ALA	0	-0.031	-0.007	14.781	0.020	0.020	0.000	0.000	0.000	0.000
291	A	302	TYR	0	-0.130	-0.107	11.510	0.000	0.000	0.000	0.000	0.000	0.000
292	A	303	PRO	0	0.025	0.015	14.745	-0.076	-0.076	0.000	0.000	0.000	0.000
293	A	304	ASP	-1	-0.885	-0.923	11.959	-0.105	-0.105	0.000	0.000	0.000	0.000
294	A	305	VAL	0	-0.017	-0.004	12.127	-0.087	-0.087	0.000	0.000	0.000	0.000
295	A	306	THR	0	-0.055	-0.032	14.611	0.041	0.041	0.000	0.000	0.000	0.000
296	A	307	TYR	0	-0.011	0.005	17.448	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	308	THR	0	-0.013	0.000	18.998	0.008	0.008	0.000	0.000	0.000	0.000
298	A	309	THR	0	-0.039	-0.026	21.794	0.025	0.025	0.000	0.000	0.000	0.000
299	A	310	ALA	0	0.062	0.019	25.067	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	311	ASP	-1	-0.891	-0.962	27.814	-0.109	-0.109	0.000	0.000	0.000	0.000
301	A	312	GLU	-1	-0.864	-0.961	24.069	-0.190	-0.190	0.000	0.000	0.000	0.000
302	A	313	TYR	0	0.019	-0.004	25.443	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	314	LEU	0	0.044	-0.003	27.233	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	315	ASN	0	0.040	0.028	29.427	0.016	0.016	0.000	0.000	0.000	0.000
305	A	316	GLN	0	-0.080	-0.018	26.934	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	317	PHE	0	0.009	0.009	30.197	0.001	0.001	0.000	0.000	0.000	0.000
307	A	318	VAL	0	-0.027	0.007	34.303	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)