FMO DATABASE

FMODB ID: JLJ79

Calculation Name: 2BGK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BGK

Chain ID: A

ChEMBL ID:

UniProt ID: Q94KL8

Base Structure: X-ray

Registration Date: 2023-09-20

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	267
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3228938.757277
FMO2-HF: Nuclear repulsion	3130146.44946
FMO2-HF: Total energy	-98792.307816
FMO2-MP2: Total energy	-99081.650735

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:11:THR)

Summations of interaction energy for fragment #1(A:11: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.
-9.422	-3.794	1.072	-2.327	-4.373	0.011

Interaction energy analysis for fragmet #1(A:11:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.016

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	13	ARG	1	0.998	0.992	2.673	-10.145	-5.527	1.017	-1.997	-3.638	0.013
4	A	14	LEU	0	-0.005	0.009	3.960	-0.365	-0.123	0.005	-0.031	-0.217	0.000
5	A	15	GLN	0	0.004	0.006	6.246	0.195	0.195	0.000	0.000	0.000	0.000
6	A	16	ASP	-1	-0.960	-0.976	7.896	0.264	0.264	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.905	0.967	9.755	-0.429	-0.429	0.000	0.000	0.000	0.000
8	A	18	VAL	0	-0.025	-0.008	12.519	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	19	ALA	0	0.000	-0.003	14.613	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	20	ILE	0	0.015	0.017	16.614	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	21	ILE	0	-0.027	-0.003	15.007	0.002	0.002	0.000	0.000	0.000	0.000
12	A	22	THR	0	0.019	0.014	19.604	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	23	GLY	0	0.062	0.035	22.014	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	24	GLY	0	-0.036	-0.051	20.746	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	25	ALA	0	-0.008	-0.002	21.082	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	26	GLY	0	0.004	0.017	23.333	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	27	GLY	0	0.043	0.015	20.940	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	28	ILE	0	0.042	0.005	17.865	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	29	GLY	0	0.029	0.032	17.148	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	30	GLU	-1	-0.870	-0.931	17.213	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	31	THR	0	-0.008	-0.018	14.597	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	32	THR	0	0.020	-0.012	12.914	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	33	ALA	0	0.007	0.007	12.408	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	34	LYS	1	0.897	0.940	12.361	0.093	0.093	0.000	0.000	0.000	0.000
25	A	35	LEU	0	-0.064	-0.017	6.925	-0.106	-0.106	0.000	0.000	0.000	0.000
26	A	36	PHE	0	0.042	-0.007	7.795	-0.142	-0.142	0.000	0.000	0.000	0.000
27	A	37	VAL	0	0.013	0.027	9.256	0.016	0.016	0.000	0.000	0.000	0.000
28	A	38	ARG	1	0.921	0.962	5.264	0.903	0.903	0.000	0.000	0.000	0.000
29	A	39	TYR	0	-0.045	-0.020	2.990	-0.757	0.011	0.050	-0.299	-0.518	-0.002
30	A	40	GLY	0	0.106	0.046	5.821	0.549	0.549	0.000	0.000	0.000	0.000
31	A	41	ALA	0	-0.044	-0.024	8.486	0.098	0.098	0.000	0.000	0.000	0.000
32	A	42	LYS	1	0.867	0.949	11.274	-0.349	-0.349	0.000	0.000	0.000	0.000
33	A	43	VAL	0	-0.006	-0.014	13.724	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	44	VAL	0	-0.008	-0.011	16.596	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	45	ILE	0	-0.012	0.012	18.481	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	46	ALA	0	0.036	0.007	21.079	0.003	0.003	0.000	0.000	0.000	0.000
37	A	47	ASP	-1	-0.841	-0.949	24.469	0.003	0.003	0.000	0.000	0.000	0.000
38	A	48	ILE	0	0.024	0.027	26.999	0.002	0.002	0.000	0.000	0.000	0.000
39	A	49	ALA	0	-0.049	-0.020	28.511	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	50	ASP	-1	-0.836	-0.947	28.504	0.014	0.014	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.899	-0.953	28.992	0.003	0.003	0.000	0.000	0.000	0.000
42	A	52	HIS	0	-0.045	-0.050	28.806	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	53	GLY	0	0.083	0.038	25.095	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	54	GLN	0	-0.069	-0.022	23.908	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	55	LYS	1	0.901	0.958	24.909	0.007	0.007	0.000	0.000	0.000	0.000
46	A	56	VAL	0	0.006	0.011	20.705	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	57	CYS	0	-0.005	-0.004	19.991	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	58	ASN	0	-0.072	-0.009	20.057	0.001	0.001	0.000	0.000	0.000	0.000
49	A	59	ASN	0	0.030	-0.001	19.663	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	60	ILE	0	-0.130	-0.040	14.514	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	61	GLY	0	0.023	0.009	15.260	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	62	SER	0	-0.007	0.000	16.749	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	63	PRO	0	0.030	-0.020	18.666	0.006	0.006	0.000	0.000	0.000	0.000
54	A	64	ASP	-1	-0.911	-0.924	18.319	0.119	0.119	0.000	0.000	0.000	0.000
55	A	65	VAL	0	-0.056	-0.018	13.987	0.022	0.022	0.000	0.000	0.000	0.000
56	A	66	ILE	0	-0.024	-0.009	16.189	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	67	SER	0	-0.032	-0.018	18.209	0.002	0.002	0.000	0.000	0.000	0.000
58	A	68	PHE	0	0.024	0.013	21.423	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	69	VAL	0	-0.025	-0.001	24.042	0.003	0.003	0.000	0.000	0.000	0.000
60	A	70	HIS	0	0.048	0.030	26.888	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	71	CYS	0	-0.075	-0.052	28.022	0.003	0.003	0.000	0.000	0.000	0.000
62	A	72	ASP	-1	-0.854	-0.916	29.832	0.015	0.015	0.000	0.000	0.000	0.000
63	A	73	VAL	0	-0.002	-0.027	27.797	0.002	0.002	0.000	0.000	0.000	0.000
64	A	74	THR	0	-0.062	-0.029	31.064	0.002	0.002	0.000	0.000	0.000	0.000
65	A	75	LYS	1	0.932	0.986	34.152	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	76	ASP	-1	-0.859	-0.940	33.983	0.034	0.034	0.000	0.000	0.000	0.000
67	A	77	GLU	-1	-0.896	-0.968	34.180	0.026	0.026	0.000	0.000	0.000	0.000
68	A	78	ASP	-1	-0.809	-0.891	31.876	0.025	0.025	0.000	0.000	0.000	0.000
69	A	79	VAL	0	0.014	0.005	28.436	0.003	0.003	0.000	0.000	0.000	0.000
70	A	80	ARG	1	0.899	0.961	29.349	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	81	ASN	0	-0.022	-0.018	30.310	0.005	0.005	0.000	0.000	0.000	0.000
72	A	82	LEU	0	0.026	0.024	24.201	0.003	0.003	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.031	-0.015	25.258	0.005	0.005	0.000	0.000	0.000	0.000
74	A	84	ASP	-1	-0.840	-0.926	25.903	0.056	0.056	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.001	-0.002	26.129	0.003	0.003	0.000	0.000	0.000	0.000
76	A	86	THR	0	-0.026	-0.023	21.109	0.004	0.004	0.000	0.000	0.000	0.000
77	A	87	ILE	0	-0.030	0.004	22.798	0.010	0.010	0.000	0.000	0.000	0.000
78	A	88	ALA	0	-0.033	-0.010	24.518	0.004	0.004	0.000	0.000	0.000	0.000
79	A	89	LYS	1	0.848	0.927	22.241	-0.076	-0.076	0.000	0.000	0.000	0.000
80	A	90	HIS	0	-0.006	-0.022	19.060	0.009	0.009	0.000	0.000	0.000	0.000
81	A	91	GLY	0	-0.007	0.014	20.164	0.014	0.014	0.000	0.000	0.000	0.000
82	A	92	LYS	1	0.842	0.929	14.428	-0.233	-0.233	0.000	0.000	0.000	0.000
83	A	93	LEU	0	0.015	-0.003	19.045	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	94	ASP	-1	-0.852	-0.920	14.726	0.197	0.197	0.000	0.000	0.000	0.000
85	A	95	ILE	0	-0.010	-0.010	12.232	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	96	MET	0	-0.015	0.009	16.901	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	97	PHE	0	-0.025	-0.018	17.148	0.003	0.003	0.000	0.000	0.000	0.000
88	A	98	GLY	0	0.047	0.018	19.521	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	99	ASN	0	-0.040	-0.012	20.783	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	100	VAL	0	0.032	0.005	22.894	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	101	GLY	0	-0.040	-0.028	26.569	0.003	0.003	0.000	0.000	0.000	0.000
92	A	102	VAL	0	-0.050	-0.013	28.802	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	103	LEU	0	0.066	0.014	31.052	0.001	0.001	0.000	0.000	0.000	0.000
94	A	104	SER	0	-0.074	-0.053	33.874	0.000	0.000	0.000	0.000	0.000	0.000
95	A	105	THR	0	-0.085	-0.048	37.642	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.047	-0.058	39.772	0.000	0.000	0.000	0.000	0.000	0.000
97	A	107	PRO	0	0.011	-0.004	41.585	0.000	0.000	0.000	0.000	0.000	0.000
98	A	108	TYR	0	0.008	0.012	40.234	0.000	0.000	0.000	0.000	0.000	0.000
99	A	109	SER	0	0.014	0.006	42.417	0.001	0.001	0.000	0.000	0.000	0.000
100	A	110	ILE	0	0.038	0.002	45.378	0.000	0.000	0.000	0.000	0.000	0.000
101	A	111	LEU	0	-0.051	-0.026	46.839	0.000	0.000	0.000	0.000	0.000	0.000
102	A	112	GLU	-1	-0.936	-0.972	47.231	0.001	0.001	0.000	0.000	0.000	0.000
103	A	113	ALA	0	-0.001	0.029	44.043	0.000	0.000	0.000	0.000	0.000	0.000
104	A	114	GLY	0	0.034	0.044	44.567	0.000	0.000	0.000	0.000	0.000	0.000
105	A	115	ASN	0	0.015	-0.008	44.657	0.000	0.000	0.000	0.000	0.000	0.000
106	A	116	GLU	-1	-0.902	-0.960	45.040	0.010	0.010	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.773	-0.852	40.248	0.007	0.007	0.000	0.000	0.000	0.000
108	A	118	PHE	0	0.018	0.001	40.341	0.001	0.001	0.000	0.000	0.000	0.000
109	A	119	LYS	1	0.950	0.951	40.203	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	120	ARG	1	1.004	1.022	35.421	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	121	VAL	0	0.006	0.003	34.715	0.001	0.001	0.000	0.000	0.000	0.000
112	A	122	MET	0	-0.012	-0.009	35.073	0.001	0.001	0.000	0.000	0.000	0.000
113	A	123	ASP	-1	-0.904	-0.949	35.836	0.019	0.019	0.000	0.000	0.000	0.000
114	A	124	ILE	0	0.018	-0.005	31.601	0.002	0.002	0.000	0.000	0.000	0.000
115	A	125	ASN	0	-0.053	-0.028	30.906	0.002	0.002	0.000	0.000	0.000	0.000
116	A	126	VAL	0	-0.008	-0.002	30.792	0.002	0.002	0.000	0.000	0.000	0.000
117	A	127	TYR	0	-0.032	-0.002	32.582	0.003	0.003	0.000	0.000	0.000	0.000
118	A	128	GLY	0	0.078	0.035	31.534	0.002	0.002	0.000	0.000	0.000	0.000
119	A	129	ALA	0	-0.029	-0.007	28.254	0.003	0.003	0.000	0.000	0.000	0.000
120	A	130	PHE	0	0.013	-0.013	28.757	0.004	0.004	0.000	0.000	0.000	0.000
121	A	131	LEU	0	-0.021	0.004	30.831	0.003	0.003	0.000	0.000	0.000	0.000
122	A	132	VAL	0	0.010	-0.003	25.069	0.003	0.003	0.000	0.000	0.000	0.000
123	A	133	ALA	0	0.035	0.020	26.019	0.005	0.005	0.000	0.000	0.000	0.000
124	A	134	LYS	1	0.938	0.981	27.096	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	135	HIS	0	-0.009	-0.018	28.574	0.005	0.005	0.000	0.000	0.000	0.000
126	A	136	ALA	0	0.050	0.028	23.291	0.003	0.003	0.000	0.000	0.000	0.000
127	A	137	ALA	0	0.042	0.010	24.902	0.005	0.005	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.745	0.871	26.669	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	139	VAL	0	-0.018	-0.013	23.679	0.000	0.000	0.000	0.000	0.000	0.000
130	A	140	MET	0	-0.023	0.015	19.533	0.002	0.002	0.000	0.000	0.000	0.000
131	A	141	ILE	0	0.033	0.025	23.688	0.004	0.004	0.000	0.000	0.000	0.000
132	A	142	PRO	0	-0.077	-0.042	26.315	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	143	ALA	0	0.000	0.005	21.567	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.820	0.922	22.331	-0.060	-0.060	0.000	0.000	0.000	0.000
135	A	145	LYS	1	0.973	0.988	16.170	-0.155	-0.155	0.000	0.000	0.000	0.000
136	A	146	GLY	0	0.043	0.011	18.232	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	147	SER	0	-0.054	-0.008	15.816	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	148	ILE	0	0.013	-0.001	18.070	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	149	VAL	0	0.004	0.000	16.764	0.000	0.000	0.000	0.000	0.000	0.000
140	A	150	PHE	0	0.018	0.001	20.186	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	151	THR	0	0.000	-0.007	21.534	0.005	0.005	0.000	0.000	0.000	0.000
142	A	152	ALA	0	-0.021	-0.013	22.902	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	153	SER	0	0.024	-0.013	25.692	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	154	ILE	0	0.045	0.035	26.315	0.003	0.003	0.000	0.000	0.000	0.000
145	A	155	SER	0	-0.007	-0.003	28.277	0.000	0.000	0.000	0.000	0.000	0.000
146	A	156	SER	0	-0.040	-0.028	27.995	0.001	0.001	0.000	0.000	0.000	0.000
147	A	157	PHE	0	-0.024	-0.017	27.299	0.001	0.001	0.000	0.000	0.000	0.000
148	A	158	THR	0	-0.047	-0.014	31.766	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	159	ALA	0	0.027	0.004	34.168	0.000	0.000	0.000	0.000	0.000	0.000
150	A	160	GLY	0	0.022	-0.010	35.861	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.951	-0.957	36.853	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	162	GLY	0	0.029	0.011	37.980	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	163	VAL	0	-0.048	-0.012	34.042	0.000	0.000	0.000	0.000	0.000	0.000
154	A	164	SER	0	-0.003	-0.002	36.599	0.001	0.001	0.000	0.000	0.000	0.000
155	A	165	HIS	0	0.106	0.036	37.495	0.002	0.002	0.000	0.000	0.000	0.000
156	A	166	VAL	0	0.012	0.023	37.461	0.001	0.001	0.000	0.000	0.000	0.000
157	A	167	TYR	0	0.009	0.004	28.621	0.002	0.002	0.000	0.000	0.000	0.000
158	A	168	THR	0	0.019	0.004	33.672	0.002	0.002	0.000	0.000	0.000	0.000
159	A	169	ALA	0	-0.011	0.001	34.654	0.002	0.002	0.000	0.000	0.000	0.000
160	A	170	THR	0	-0.036	-0.009	33.362	0.002	0.002	0.000	0.000	0.000	0.000
161	A	171	LYS	1	0.920	0.965	26.927	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	172	HIS	0	-0.031	-0.012	30.533	0.003	0.003	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.024	-0.003	32.636	0.002	0.002	0.000	0.000	0.000	0.000
164	A	174	VAL	0	-0.006	0.005	26.948	0.002	0.002	0.000	0.000	0.000	0.000
165	A	175	LEU	0	0.036	0.033	27.672	0.004	0.004	0.000	0.000	0.000	0.000
166	A	176	GLY	0	0.005	-0.002	29.317	0.003	0.003	0.000	0.000	0.000	0.000
167	A	177	LEU	0	0.009	-0.001	29.454	0.001	0.001	0.000	0.000	0.000	0.000
168	A	178	THR	0	-0.005	-0.007	24.716	0.004	0.004	0.000	0.000	0.000	0.000
169	A	179	THR	0	-0.003	0.001	27.168	0.004	0.004	0.000	0.000	0.000	0.000
170	A	180	SER	0	-0.065	-0.040	29.387	0.001	0.001	0.000	0.000	0.000	0.000
171	A	181	LEU	0	0.030	0.001	27.154	0.000	0.000	0.000	0.000	0.000	0.000
172	A	182	CYS	0	-0.039	0.001	25.460	0.004	0.004	0.000	0.000	0.000	0.000
173	A	183	THR	0	-0.059	-0.027	26.635	0.001	0.001	0.000	0.000	0.000	0.000
174	A	184	GLU	-1	-0.982	-0.979	29.795	0.043	0.043	0.000	0.000	0.000	0.000
175	A	185	LEU	0	-0.014	-0.033	25.486	0.001	0.001	0.000	0.000	0.000	0.000
176	A	186	GLY	0	0.051	0.036	24.797	0.005	0.005	0.000	0.000	0.000	0.000
177	A	187	GLU	-1	-0.950	-0.966	25.709	0.048	0.048	0.000	0.000	0.000	0.000
178	A	188	TYR	0	-0.069	-0.042	25.805	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	189	GLY	0	0.005	-0.003	22.424	0.005	0.005	0.000	0.000	0.000	0.000
180	A	190	ILE	0	-0.080	-0.023	20.667	0.011	0.011	0.000	0.000	0.000	0.000
181	A	191	ARG	1	0.847	0.931	14.396	-0.182	-0.182	0.000	0.000	0.000	0.000
182	A	192	VAL	0	0.005	0.006	20.830	0.001	0.001	0.000	0.000	0.000	0.000
183	A	193	ASN	0	-0.016	-0.016	18.907	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	194	CYS	0	-0.020	0.005	21.852	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	195	VAL	0	0.037	0.038	17.673	0.004	0.004	0.000	0.000	0.000	0.000
186	A	196	SER	0	-0.007	-0.051	21.084	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	197	PRO	0	-0.025	-0.012	20.999	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	198	TYR	0	0.007	0.015	23.204	0.001	0.001	0.000	0.000	0.000	0.000
189	A	199	ILE	0	-0.016	-0.018	25.120	0.000	0.000	0.000	0.000	0.000	0.000
190	A	200	VAL	0	-0.047	-0.023	20.765	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	201	ALA	0	-0.001	-0.015	21.778	0.000	0.000	0.000	0.000	0.000	0.000
192	A	202	SER	0	0.010	0.005	23.751	0.001	0.001	0.000	0.000	0.000	0.000
193	A	203	PRO	0	-0.033	-0.021	26.621	0.001	0.001	0.000	0.000	0.000	0.000
194	A	204	LEU	0	-0.008	-0.009	29.498	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	205	LEU	0	0.026	0.030	32.014	0.001	0.001	0.000	0.000	0.000	0.000
196	A	206	THR	0	0.019	0.008	35.542	0.000	0.000	0.000	0.000	0.000	0.000
197	A	207	ASP	-1	-0.941	-0.961	36.058	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	208	VAL	0	-0.010	0.013	38.558	0.001	0.001	0.000	0.000	0.000	0.000
199	A	209	PHE	0	-0.046	-0.042	41.060	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	210	GLY	0	-0.031	-0.011	40.638	0.000	0.000	0.000	0.000	0.000	0.000
201	A	211	VAL	0	-0.012	-0.005	35.323	0.000	0.000	0.000	0.000	0.000	0.000
202	A	212	ASP	-1	-0.801	-0.913	33.752	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	213	SER	0	0.052	0.000	28.068	0.000	0.000	0.000	0.000	0.000	0.000
204	A	214	SER	0	-0.010	0.009	29.282	0.000	0.000	0.000	0.000	0.000	0.000
205	A	215	ARG	1	0.982	0.994	30.306	0.019	0.019	0.000	0.000	0.000	0.000
206	A	216	VAL	0	-0.021	0.001	29.856	0.001	0.001	0.000	0.000	0.000	0.000
207	A	217	GLU	-1	-0.948	-0.974	25.874	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	218	GLU	-1	-0.921	-0.974	28.639	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	219	LEU	0	-0.051	-0.029	31.104	0.001	0.001	0.000	0.000	0.000	0.000
210	A	220	ALA	0	0.024	0.032	28.159	0.002	0.002	0.000	0.000	0.000	0.000
211	A	221	HIS	0	0.069	0.041	26.374	0.001	0.001	0.000	0.000	0.000	0.000
212	A	222	GLN	0	-0.097	-0.056	28.932	0.002	0.002	0.000	0.000	0.000	0.000
213	A	223	ALA	0	-0.006	-0.005	32.244	0.001	0.001	0.000	0.000	0.000	0.000
214	A	224	ALA	0	-0.013	0.009	27.352	0.002	0.002	0.000	0.000	0.000	0.000
215	A	225	ASN	0	-0.046	-0.026	27.196	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	226	LEU	0	-0.043	-0.021	21.437	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	227	LYS	1	0.875	0.949	25.900	0.016	0.016	0.000	0.000	0.000	0.000
218	A	228	GLY	0	-0.004	-0.011	25.053	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	229	THR	0	-0.045	-0.022	19.542	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	230	LEU	0	0.010	0.006	21.465	0.005	0.005	0.000	0.000	0.000	0.000
221	A	231	LEU	0	-0.011	0.009	19.260	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	232	ARG	1	0.956	0.974	17.249	0.074	0.074	0.000	0.000	0.000	0.000
223	A	233	ALA	0	0.011	-0.007	17.752	0.010	0.010	0.000	0.000	0.000	0.000
224	A	234	GLU	-1	-0.884	-0.954	12.833	-0.109	-0.109	0.000	0.000	0.000	0.000
225	A	235	ASP	-1	-0.802	-0.889	12.921	-0.045	-0.045	0.000	0.000	0.000	0.000
226	A	236	VAL	0	-0.055	-0.032	14.703	0.027	0.027	0.000	0.000	0.000	0.000
227	A	237	ALA	0	-0.005	0.009	12.160	0.023	0.023	0.000	0.000	0.000	0.000
228	A	238	ASP	-1	-0.898	-0.953	9.520	-0.036	-0.036	0.000	0.000	0.000	0.000
229	A	239	ALA	0	-0.038	-0.019	11.228	0.080	0.080	0.000	0.000	0.000	0.000
230	A	240	VAL	0	-0.013	-0.009	14.084	0.030	0.030	0.000	0.000	0.000	0.000
231	A	241	ALA	0	0.014	-0.001	8.661	0.023	0.023	0.000	0.000	0.000	0.000
232	A	242	TYR	0	-0.058	-0.018	10.599	0.065	0.065	0.000	0.000	0.000	0.000
233	A	243	LEU	0	-0.019	-0.008	11.580	0.008	0.008	0.000	0.000	0.000	0.000
234	A	244	ALA	0	0.009	0.014	12.338	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	245	GLY	0	-0.014	-0.019	9.543	0.000	0.000	0.000	0.000	0.000	0.000
236	A	246	ASP	-1	-0.872	-0.951	8.602	0.310	0.310	0.000	0.000	0.000	0.000
237	A	247	GLU	-1	-0.949	-0.972	6.327	0.867	0.867	0.000	0.000	0.000	0.000
238	A	248	SER	0	-0.052	-0.042	10.437	-0.063	-0.063	0.000	0.000	0.000	0.000
239	A	249	LYN	0	0.024	0.010	13.282	-0.033	-0.033	0.000	0.000	0.000	0.000
240	A	250	TYR	0	-0.013	0.012	15.601	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	251	VAL	0	-0.066	-0.017	16.644	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	252	SER	0	0.055	0.005	19.155	0.011	0.011	0.000	0.000	0.000	0.000
243	A	253	GLY	0	0.042	0.016	21.970	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	254	LEU	0	-0.053	-0.021	19.334	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	255	ASN	0	0.047	0.045	22.731	0.004	0.004	0.000	0.000	0.000	0.000
246	A	256	LEU	0	-0.014	-0.016	16.695	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	257	VAL	0	-0.006	0.003	21.132	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	258	ILE	0	0.007	0.010	17.948	0.003	0.003	0.000	0.000	0.000	0.000
249	A	259	ASP	-1	-0.722	-0.887	21.077	0.004	0.004	0.000	0.000	0.000	0.000
250	A	260	GLY	0	-0.001	0.012	22.698	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	261	GLY	0	0.013	-0.001	23.858	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	262	TYR	0	-0.037	-0.017	26.844	0.000	0.000	0.000	0.000	0.000	0.000
253	A	263	THR	0	-0.048	-0.040	28.260	0.000	0.000	0.000	0.000	0.000	0.000
254	A	264	ARG	1	0.892	0.944	27.832	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	265	THR	0	-0.005	-0.004	31.498	0.000	0.000	0.000	0.000	0.000	0.000
256	A	266	ASN	0	0.075	0.051	34.660	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	267	PRO	0	0.020	0.003	35.738	0.000	0.000	0.000	0.000	0.000	0.000
258	A	268	ALA	0	0.040	0.024	38.388	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	269	PHE	0	0.031	0.009	41.669	0.000	0.000	0.000	0.000	0.000	0.000
260	A	270	PRO	0	-0.002	-0.031	39.924	0.000	0.000	0.000	0.000	0.000	0.000
261	A	271	THR	0	-0.015	0.013	40.258	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	272	ALA	0	-0.035	-0.012	42.762	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	273	LEU	0	-0.075	-0.032	45.876	0.000	0.000	0.000	0.000	0.000	0.000
264	A	274	LYS	1	0.903	0.943	44.313	0.009	0.009	0.000	0.000	0.000	0.000
265	A	275	HIS	0	0.044	0.045	40.546	0.001	0.001	0.000	0.000	0.000	0.000
266	A	276	GLY	0	0.040	-0.005	44.208	0.000	0.000	0.000	0.000	0.000	0.000
267	A	277	LEU	0	-0.039	0.007	46.013	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:THR)