FMO DATABASE

FMODB ID: 39Y8L

Calculation Name: 2BGK-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2BGK

Chain ID: A

ChEMBL ID:
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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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3230649.208637
FMO2-HF: Nuclear repulsion	3131855.506549
FMO2-HF: Total energy	-98793.702088
FMO2-MP2: Total energy	-99083.164019

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.
-6.035	-1.258	0.288	-1.853	-3.212	0.007

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 : -0.010 / q_NPA : -0.021

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	0.983	0.991	3.118	-6.995	-3.030	0.272	-1.615	-2.622	0.008
4	A	14	LEU	0	0.001	0.011	4.224	-0.383	-0.164	0.001	-0.027	-0.193	0.000
5	A	15	GLN	0	0.001	0.005	6.356	0.013	0.013	0.000	0.000	0.000	0.000
6	A	16	ASP	-1	-0.877	-0.944	8.027	0.325	0.325	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.820	0.928	9.780	-0.585	-0.585	0.000	0.000	0.000	0.000
8	A	18	VAL	0	-0.011	0.001	12.717	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	19	ALA	0	0.003	-0.003	14.787	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	20	ILE	0	0.018	0.018	16.828	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	21	ILE	0	-0.021	0.000	14.981	0.002	0.002	0.000	0.000	0.000	0.000
12	A	22	THR	0	0.009	0.007	19.622	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	23	GLY	0	0.037	0.025	22.027	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	24	GLY	0	-0.033	-0.035	20.738	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	25	ALA	0	0.000	-0.003	21.092	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	26	GLY	0	0.009	0.020	23.347	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	27	GLY	0	0.040	0.014	20.941	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	28	ILE	0	0.042	0.014	17.684	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	29	GLY	0	0.033	0.037	17.153	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	30	GLU	-1	-0.778	-0.876	17.223	-0.088	-0.088	0.000	0.000	0.000	0.000
21	A	31	THR	0	-0.013	-0.029	14.525	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	32	THR	0	-0.004	-0.025	12.913	-0.046	-0.046	0.000	0.000	0.000	0.000
23	A	33	ALA	0	0.006	0.007	12.420	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	34	LYS	1	0.808	0.897	12.334	0.116	0.116	0.000	0.000	0.000	0.000
25	A	35	LEU	0	-0.086	-0.026	7.068	-0.121	-0.121	0.000	0.000	0.000	0.000
26	A	36	PHE	0	0.050	-0.002	7.810	-0.146	-0.146	0.000	0.000	0.000	0.000
27	A	37	VAL	0	0.009	0.022	9.280	0.030	0.030	0.000	0.000	0.000	0.000
28	A	38	ARG	1	0.917	0.967	5.378	1.110	1.110	0.000	0.000	0.000	0.000
29	A	39	TYR	0	-0.074	-0.036	3.319	-0.812	-0.219	0.015	-0.211	-0.397	-0.001
30	A	40	GLY	0	0.123	0.049	5.848	0.617	0.617	0.000	0.000	0.000	0.000
31	A	41	ALA	0	-0.023	0.001	8.486	0.106	0.106	0.000	0.000	0.000	0.000
32	A	42	LYS	1	0.813	0.913	11.472	-0.336	-0.336	0.000	0.000	0.000	0.000
33	A	43	VAL	0	-0.005	-0.019	13.766	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	44	VAL	0	-0.004	-0.005	16.620	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	45	ILE	0	-0.009	0.005	18.264	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	46	ALA	0	0.016	-0.002	21.097	0.004	0.004	0.000	0.000	0.000	0.000
37	A	47	ASP	-1	-0.842	-0.944	24.485	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	48	ILE	0	0.032	0.029	27.014	0.002	0.002	0.000	0.000	0.000	0.000
39	A	49	ALA	0	-0.043	-0.008	28.608	0.000	0.000	0.000	0.000	0.000	0.000
40	A	50	ASP	-1	-0.820	-0.934	28.517	0.011	0.011	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.820	-0.893	29.007	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	52	HIS	0	-0.010	-0.025	28.816	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	53	GLY	0	0.067	0.026	25.105	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	54	GLN	0	-0.089	-0.042	23.921	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	55	LYS	1	0.804	0.886	24.922	0.012	0.012	0.000	0.000	0.000	0.000
46	A	56	VAL	0	0.007	0.015	20.550	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	57	CYS	0	-0.014	-0.011	20.013	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	58	ASN	0	-0.079	-0.012	20.071	0.005	0.005	0.000	0.000	0.000	0.000
49	A	59	ASN	0	-0.009	-0.026	19.607	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	60	ILE	0	-0.071	-0.012	14.424	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	61	GLY	0	0.019	0.003	15.271	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	62	SER	0	-0.022	-0.016	16.751	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	63	PRO	0	0.027	-0.020	18.623	0.008	0.008	0.000	0.000	0.000	0.000
54	A	64	ASP	-1	-0.895	-0.910	17.708	0.128	0.128	0.000	0.000	0.000	0.000
55	A	65	VAL	0	-0.060	-0.026	14.030	0.025	0.025	0.000	0.000	0.000	0.000
56	A	66	ILE	0	-0.017	-0.002	16.143	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	67	SER	0	-0.021	-0.011	18.232	0.003	0.003	0.000	0.000	0.000	0.000
58	A	68	PHE	0	0.026	0.022	21.444	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	69	VAL	0	-0.019	-0.007	24.062	0.003	0.003	0.000	0.000	0.000	0.000
60	A	70	HIS	0	0.039	0.026	26.907	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	71	CYS	0	-0.094	-0.054	28.018	0.005	0.005	0.000	0.000	0.000	0.000
62	A	72	ASP	-1	-0.827	-0.896	29.848	0.015	0.015	0.000	0.000	0.000	0.000
63	A	73	VAL	0	0.000	-0.031	27.792	0.002	0.002	0.000	0.000	0.000	0.000
64	A	74	THR	0	-0.055	-0.032	31.081	0.002	0.002	0.000	0.000	0.000	0.000
65	A	75	LYS	1	0.809	0.894	34.170	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	76	ASP	-1	-0.774	-0.866	34.003	0.041	0.041	0.000	0.000	0.000	0.000
67	A	77	GLU	-1	-0.841	-0.927	34.241	0.030	0.030	0.000	0.000	0.000	0.000
68	A	78	ASP	-1	-0.778	-0.866	31.908	0.028	0.028	0.000	0.000	0.000	0.000
69	A	79	VAL	0	0.021	0.008	28.436	0.003	0.003	0.000	0.000	0.000	0.000
70	A	80	ARG	1	0.866	0.931	29.472	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	81	ASN	0	-0.018	-0.013	30.545	0.006	0.006	0.000	0.000	0.000	0.000
72	A	82	LEU	0	0.017	0.028	24.207	0.004	0.004	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.015	-0.011	25.403	0.006	0.006	0.000	0.000	0.000	0.000
74	A	84	ASP	-1	-0.807	-0.897	26.125	0.068	0.068	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.009	-0.011	26.429	0.004	0.004	0.000	0.000	0.000	0.000
76	A	86	THR	0	-0.021	-0.014	21.262	0.005	0.005	0.000	0.000	0.000	0.000
77	A	87	ILE	0	-0.038	0.008	22.826	0.012	0.012	0.000	0.000	0.000	0.000
78	A	88	ALA	0	-0.035	-0.010	24.711	0.005	0.005	0.000	0.000	0.000	0.000
79	A	89	LYS	1	0.841	0.915	21.837	-0.087	-0.087	0.000	0.000	0.000	0.000
80	A	90	HIS	0	0.002	-0.011	19.164	0.005	0.005	0.000	0.000	0.000	0.000
81	A	91	GLY	0	0.002	0.019	20.315	0.018	0.018	0.000	0.000	0.000	0.000
82	A	92	LYS	1	0.727	0.849	14.342	-0.296	-0.296	0.000	0.000	0.000	0.000
83	A	93	LEU	0	0.025	-0.004	19.241	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	94	ASP	-1	-0.820	-0.905	14.953	0.255	0.255	0.000	0.000	0.000	0.000
85	A	95	ILE	0	0.003	-0.002	12.441	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	96	MET	0	-0.017	0.010	17.164	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	97	PHE	0	-0.012	-0.011	17.319	0.002	0.002	0.000	0.000	0.000	0.000
88	A	98	GLY	0	0.051	0.022	19.538	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	99	ASN	0	-0.036	-0.002	20.785	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	100	VAL	0	0.033	0.006	22.905	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	101	GLY	0	-0.034	-0.021	26.579	0.004	0.004	0.000	0.000	0.000	0.000
92	A	102	VAL	0	-0.038	-0.013	28.809	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	103	LEU	0	0.070	0.024	30.741	0.002	0.002	0.000	0.000	0.000	0.000
94	A	104	SER	0	-0.065	-0.062	33.876	0.001	0.001	0.000	0.000	0.000	0.000
95	A	105	THR	0	-0.058	-0.038	37.643	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.027	-0.026	39.774	0.000	0.000	0.000	0.000	0.000	0.000
97	A	107	PRO	0	-0.008	-0.010	41.585	0.000	0.000	0.000	0.000	0.000	0.000
98	A	108	TYR	0	0.017	0.020	40.439	0.001	0.001	0.000	0.000	0.000	0.000
99	A	109	SER	0	0.029	0.014	42.414	0.001	0.001	0.000	0.000	0.000	0.000
100	A	110	ILE	0	0.033	-0.001	45.136	0.000	0.000	0.000	0.000	0.000	0.000
101	A	111	LEU	0	-0.047	-0.023	46.839	0.001	0.001	0.000	0.000	0.000	0.000
102	A	112	GLU	-1	-0.923	-0.968	47.184	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	113	ALA	0	-0.008	0.023	44.065	0.000	0.000	0.000	0.000	0.000	0.000
104	A	114	GLY	0	0.036	0.025	44.569	0.000	0.000	0.000	0.000	0.000	0.000
105	A	115	ASN	0	0.011	-0.004	44.662	0.000	0.000	0.000	0.000	0.000	0.000
106	A	116	GLU	-1	-0.792	-0.892	45.048	0.009	0.009	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.736	-0.823	40.152	0.004	0.004	0.000	0.000	0.000	0.000
108	A	118	PHE	0	0.020	0.001	40.348	0.001	0.001	0.000	0.000	0.000	0.000
109	A	119	LYS	1	0.832	0.878	40.211	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	120	ARG	1	0.928	0.983	35.759	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	121	VAL	0	0.006	0.003	34.683	0.001	0.001	0.000	0.000	0.000	0.000
112	A	122	MET	0	-0.023	-0.013	35.082	0.002	0.002	0.000	0.000	0.000	0.000
113	A	123	ASP	-1	-0.885	-0.943	35.847	0.021	0.021	0.000	0.000	0.000	0.000
114	A	124	ILE	0	0.015	-0.004	31.629	0.002	0.002	0.000	0.000	0.000	0.000
115	A	125	ASN	0	-0.053	-0.029	30.918	0.002	0.002	0.000	0.000	0.000	0.000
116	A	126	VAL	0	-0.006	-0.003	30.803	0.002	0.002	0.000	0.000	0.000	0.000
117	A	127	TYR	0	-0.021	0.000	32.596	0.005	0.005	0.000	0.000	0.000	0.000
118	A	128	GLY	0	0.074	0.035	31.547	0.003	0.003	0.000	0.000	0.000	0.000
119	A	129	ALA	0	-0.025	-0.009	28.274	0.004	0.004	0.000	0.000	0.000	0.000
120	A	130	PHE	0	0.018	-0.010	28.774	0.006	0.006	0.000	0.000	0.000	0.000
121	A	131	LEU	0	-0.027	-0.001	31.033	0.005	0.005	0.000	0.000	0.000	0.000
122	A	132	VAL	0	0.016	-0.003	24.997	0.004	0.004	0.000	0.000	0.000	0.000
123	A	133	ALA	0	0.025	0.015	26.295	0.006	0.006	0.000	0.000	0.000	0.000
124	A	134	LYS	1	0.870	0.940	27.369	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	135	HIS	0	-0.019	-0.031	28.894	0.006	0.006	0.000	0.000	0.000	0.000
126	A	136	ALA	0	0.038	0.024	23.542	0.004	0.004	0.000	0.000	0.000	0.000
127	A	137	ALA	0	0.038	0.009	25.147	0.007	0.007	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.742	0.850	26.917	-0.058	-0.058	0.000	0.000	0.000	0.000
129	A	139	VAL	0	-0.012	-0.008	23.751	0.000	0.000	0.000	0.000	0.000	0.000
130	A	140	MET	0	-0.035	0.007	19.766	0.004	0.004	0.000	0.000	0.000	0.000
131	A	141	ILE	0	0.047	0.033	23.911	0.006	0.006	0.000	0.000	0.000	0.000
132	A	142	PRO	0	-0.069	-0.034	26.530	0.000	0.000	0.000	0.000	0.000	0.000
133	A	143	ALA	0	-0.006	-0.005	21.774	0.000	0.000	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.812	0.916	22.499	-0.080	-0.080	0.000	0.000	0.000	0.000
135	A	145	LYS	1	0.935	0.971	15.964	-0.218	-0.218	0.000	0.000	0.000	0.000
136	A	146	GLY	0	0.033	0.004	18.467	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	147	SER	0	-0.047	-0.006	16.277	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	148	ILE	0	0.009	-0.003	18.330	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	149	VAL	0	0.000	-0.002	16.842	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	150	PHE	0	0.020	0.005	20.199	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	151	THR	0	-0.003	-0.019	21.502	0.004	0.004	0.000	0.000	0.000	0.000
142	A	152	ALA	0	-0.002	0.003	22.908	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	153	SER	0	0.036	-0.008	25.695	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	154	ILE	0	0.052	0.044	26.253	0.004	0.004	0.000	0.000	0.000	0.000
145	A	155	SER	0	-0.022	-0.008	28.274	0.000	0.000	0.000	0.000	0.000	0.000
146	A	156	SER	0	-0.034	-0.031	27.959	0.002	0.002	0.000	0.000	0.000	0.000
147	A	157	PHE	0	-0.031	-0.016	27.418	0.002	0.002	0.000	0.000	0.000	0.000
148	A	158	THR	0	-0.050	-0.015	31.742	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	159	ALA	0	0.028	0.002	34.164	0.000	0.000	0.000	0.000	0.000	0.000
150	A	160	GLY	0	0.026	-0.006	35.855	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.948	-0.958	36.846	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	162	GLY	0	0.023	0.006	37.973	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	163	VAL	0	-0.057	-0.017	33.949	0.000	0.000	0.000	0.000	0.000	0.000
154	A	164	SER	0	-0.005	-0.006	36.622	0.002	0.002	0.000	0.000	0.000	0.000
155	A	165	HIS	0	0.081	0.029	37.495	0.002	0.002	0.000	0.000	0.000	0.000
156	A	166	VAL	0	0.019	0.021	37.488	0.001	0.001	0.000	0.000	0.000	0.000
157	A	167	TYR	0	0.010	0.008	28.598	0.003	0.003	0.000	0.000	0.000	0.000
158	A	168	THR	0	-0.001	-0.006	33.675	0.002	0.002	0.000	0.000	0.000	0.000
159	A	169	ALA	0	-0.007	0.007	34.657	0.002	0.002	0.000	0.000	0.000	0.000
160	A	170	THR	0	-0.022	-0.010	33.443	0.002	0.002	0.000	0.000	0.000	0.000
161	A	171	LYS	1	0.883	0.944	26.761	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	172	HIS	0	-0.029	-0.016	30.538	0.003	0.003	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.017	0.000	32.643	0.003	0.003	0.000	0.000	0.000	0.000
164	A	174	VAL	0	0.003	0.006	26.956	0.003	0.003	0.000	0.000	0.000	0.000
165	A	175	LEU	0	0.043	0.036	27.564	0.005	0.005	0.000	0.000	0.000	0.000
166	A	176	GLY	0	0.008	0.008	29.324	0.004	0.004	0.000	0.000	0.000	0.000
167	A	177	LEU	0	0.006	0.010	29.549	0.002	0.002	0.000	0.000	0.000	0.000
168	A	178	THR	0	-0.019	-0.015	24.801	0.005	0.005	0.000	0.000	0.000	0.000
169	A	179	THR	0	-0.015	-0.012	27.434	0.005	0.005	0.000	0.000	0.000	0.000
170	A	180	SER	0	-0.047	-0.034	29.650	0.002	0.002	0.000	0.000	0.000	0.000
171	A	181	LEU	0	0.016	-0.004	27.540	0.001	0.001	0.000	0.000	0.000	0.000
172	A	182	CYS	0	-0.003	0.046	25.838	0.007	0.007	0.000	0.000	0.000	0.000
173	A	183	THR	0	-0.076	-0.039	26.887	0.002	0.002	0.000	0.000	0.000	0.000
174	A	184	GLU	-1	-0.944	-0.972	30.035	0.058	0.058	0.000	0.000	0.000	0.000
175	A	185	LEU	0	-0.004	-0.025	25.845	0.002	0.002	0.000	0.000	0.000	0.000
176	A	186	GLY	0	0.047	0.033	25.017	0.007	0.007	0.000	0.000	0.000	0.000
177	A	187	GLU	-1	-0.947	-0.960	25.912	0.068	0.068	0.000	0.000	0.000	0.000
178	A	188	TYR	0	-0.111	-0.058	25.968	0.001	0.001	0.000	0.000	0.000	0.000
179	A	189	GLY	0	-0.002	-0.003	22.615	0.007	0.007	0.000	0.000	0.000	0.000
180	A	190	ILE	0	-0.083	-0.027	20.875	0.015	0.015	0.000	0.000	0.000	0.000
181	A	191	ARG	1	0.845	0.930	14.295	-0.237	-0.237	0.000	0.000	0.000	0.000
182	A	192	VAL	0	-0.002	0.000	21.076	0.000	0.000	0.000	0.000	0.000	0.000
183	A	193	ASN	0	-0.014	-0.017	19.197	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	194	CYS	0	-0.018	0.006	21.857	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	195	VAL	0	0.040	0.037	17.644	0.004	0.004	0.000	0.000	0.000	0.000
186	A	196	SER	0	-0.001	-0.039	21.087	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	197	PRO	0	-0.028	-0.013	20.943	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	198	TYR	0	0.001	0.007	23.199	0.003	0.003	0.000	0.000	0.000	0.000
189	A	199	ILE	0	-0.024	-0.024	25.112	0.000	0.000	0.000	0.000	0.000	0.000
190	A	200	VAL	0	-0.051	-0.024	20.716	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	201	ALA	0	0.006	-0.016	21.691	0.000	0.000	0.000	0.000	0.000	0.000
192	A	202	SER	0	0.005	0.008	23.739	0.002	0.002	0.000	0.000	0.000	0.000
193	A	203	PRO	0	-0.021	-0.019	26.611	0.002	0.002	0.000	0.000	0.000	0.000
194	A	204	LEU	0	-0.022	-0.013	29.490	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	205	LEU	0	0.022	0.022	32.007	0.002	0.002	0.000	0.000	0.000	0.000
196	A	206	THR	0	0.001	0.005	35.535	0.000	0.000	0.000	0.000	0.000	0.000
197	A	207	ASP	-1	-0.927	-0.956	36.311	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	208	VAL	0	-0.008	0.010	38.498	0.002	0.002	0.000	0.000	0.000	0.000
199	A	209	PHE	0	-0.045	-0.040	41.054	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	210	GLY	0	-0.032	-0.011	40.628	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	211	VAL	0	-0.006	-0.005	35.302	0.000	0.000	0.000	0.000	0.000	0.000
202	A	212	ASP	-1	-0.759	-0.880	33.226	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	213	SER	0	0.047	0.006	27.957	0.000	0.000	0.000	0.000	0.000	0.000
204	A	214	SER	0	-0.037	-0.013	29.265	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	215	ARG	1	0.881	0.925	30.290	0.032	0.032	0.000	0.000	0.000	0.000
206	A	216	VAL	0	0.008	0.009	29.906	0.002	0.002	0.000	0.000	0.000	0.000
207	A	217	GLU	-1	-0.913	-0.953	25.455	-0.067	-0.067	0.000	0.000	0.000	0.000
208	A	218	GLU	-1	-0.881	-0.937	28.623	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	219	LEU	0	-0.041	-0.024	31.085	0.001	0.001	0.000	0.000	0.000	0.000
210	A	220	ALA	0	0.022	0.029	28.195	0.003	0.003	0.000	0.000	0.000	0.000
211	A	221	HIS	0	0.074	0.047	26.848	0.001	0.001	0.000	0.000	0.000	0.000
212	A	222	GLN	0	-0.047	-0.020	28.913	0.003	0.003	0.000	0.000	0.000	0.000
213	A	223	ALA	0	-0.003	-0.006	32.216	0.002	0.002	0.000	0.000	0.000	0.000
214	A	224	ALA	0	-0.008	0.016	27.318	0.003	0.003	0.000	0.000	0.000	0.000
215	A	225	ASN	0	-0.040	-0.015	27.210	0.000	0.000	0.000	0.000	0.000	0.000
216	A	226	LEU	0	-0.024	-0.009	21.363	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	227	LYS	1	0.803	0.880	25.879	0.029	0.029	0.000	0.000	0.000	0.000
218	A	228	GLY	0	0.000	-0.003	25.028	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	229	THR	0	-0.032	-0.018	19.513	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	230	LEU	0	-0.009	0.007	21.485	0.009	0.009	0.000	0.000	0.000	0.000
221	A	231	LEU	0	-0.024	-0.002	19.291	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	232	ARG	1	0.928	0.955	17.197	0.113	0.113	0.000	0.000	0.000	0.000
223	A	233	ALA	0	0.012	-0.005	17.752	0.011	0.011	0.000	0.000	0.000	0.000
224	A	234	GLU	-1	-0.864	-0.944	12.895	-0.153	-0.153	0.000	0.000	0.000	0.000
225	A	235	ASP	-1	-0.818	-0.904	12.912	-0.097	-0.097	0.000	0.000	0.000	0.000
226	A	236	VAL	0	-0.048	-0.023	14.695	0.030	0.030	0.000	0.000	0.000	0.000
227	A	237	ALA	0	0.001	0.009	12.285	0.026	0.026	0.000	0.000	0.000	0.000
228	A	238	ASP	-1	-0.836	-0.936	8.446	-0.082	-0.082	0.000	0.000	0.000	0.000
229	A	239	ALA	0	-0.042	-0.013	11.224	0.087	0.087	0.000	0.000	0.000	0.000
230	A	240	VAL	0	-0.012	-0.011	14.104	0.040	0.040	0.000	0.000	0.000	0.000
231	A	241	ALA	0	0.020	0.002	8.694	0.033	0.033	0.000	0.000	0.000	0.000
232	A	242	TYR	0	-0.054	-0.014	10.743	0.076	0.076	0.000	0.000	0.000	0.000
233	A	243	LEU	0	-0.022	-0.001	11.716	0.023	0.023	0.000	0.000	0.000	0.000
234	A	244	ALA	0	-0.006	0.005	12.430	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	245	GLY	0	0.008	0.003	9.806	0.005	0.005	0.000	0.000	0.000	0.000
236	A	246	ASP	-1	-0.800	-0.899	8.914	0.427	0.427	0.000	0.000	0.000	0.000
237	A	247	GLU	-1	-0.917	-0.961	6.275	1.288	1.288	0.000	0.000	0.000	0.000
238	A	248	SER	0	-0.028	-0.037	10.696	-0.079	-0.079	0.000	0.000	0.000	0.000
239	A	249	LYN	0	0.004	0.009	13.433	-0.046	-0.046	0.000	0.000	0.000	0.000
240	A	250	TYR	0	-0.001	0.012	15.793	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	251	VAL	0	-0.066	-0.026	17.033	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	252	SER	0	0.051	-0.021	19.393	0.013	0.013	0.000	0.000	0.000	0.000
243	A	253	GLY	0	0.022	0.008	22.210	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	254	LEU	0	-0.060	-0.024	19.566	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	255	ASN	0	0.050	0.038	22.872	0.003	0.003	0.000	0.000	0.000	0.000
246	A	256	LEU	0	-0.014	-0.015	16.733	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	257	VAL	0	0.000	0.004	21.130	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	258	ILE	0	-0.012	0.004	17.494	0.002	0.002	0.000	0.000	0.000	0.000
249	A	259	ASP	-1	-0.714	-0.870	21.068	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	260	GLY	0	-0.002	0.009	22.696	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	261	GLY	0	0.012	-0.001	23.842	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	262	TYR	0	-0.049	-0.025	26.829	0.001	0.001	0.000	0.000	0.000	0.000
253	A	263	THR	0	-0.025	-0.035	28.234	0.001	0.001	0.000	0.000	0.000	0.000
254	A	264	ARG	1	0.893	0.945	27.357	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	265	THR	0	-0.010	-0.010	31.486	0.000	0.000	0.000	0.000	0.000	0.000
256	A	266	ASN	0	0.074	0.052	34.647	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	267	PRO	0	0.029	0.008	35.737	0.000	0.000	0.000	0.000	0.000	0.000
258	A	268	ALA	0	0.031	0.028	38.372	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	269	PHE	0	0.046	0.014	41.654	0.000	0.000	0.000	0.000	0.000	0.000
260	A	270	PRO	0	0.008	-0.020	39.794	0.000	0.000	0.000	0.000	0.000	0.000
261	A	271	THR	0	-0.008	0.006	40.387	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	272	ALA	0	-0.011	-0.001	42.744	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	273	LEU	0	-0.049	-0.019	46.038	0.000	0.000	0.000	0.000	0.000	0.000
264	A	274	LYS	1	0.811	0.892	44.418	0.013	0.013	0.000	0.000	0.000	0.000
265	A	275	HIS	0	0.062	0.056	40.033	0.001	0.001	0.000	0.000	0.000	0.000
266	A	276	GLY	0	0.029	-0.010	44.186	0.000	0.000	0.000	0.000	0.000	0.000
267	A	277	LEU	0	-0.030	0.011	45.990	-0.001	-0.001	0.000	0.000	0.000	0.000

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