FMO DATABASE

FMODB ID: 1N4LZ

Calculation Name: 1YBF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YBF

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MVU1

Base Structure: X-ray

Registration Date: 2023-09-21

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

DOI:

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3226626.496024
FMO2-HF: Nuclear repulsion	3129946.770038
FMO2-HF: Total energy	-96679.725986
FMO2-MP2: Total energy	-96961.551501

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:5:THR)

Summations of interaction energy for fragment #1(A:5: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.
-55.051	-57.931	33.642	-16.795	-13.966	-0.087

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.060

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	7	GLN	0	-0.084	-0.051	2.961	-3.288	-0.162	0.259	-1.387	-1.998	0.009
4	A	8	GLU	-1	-0.782	-0.860	1.688	-53.916	-60.963	33.352	-15.110	-11.195	-0.097
5	A	9	ILE	0	-0.026	-0.015	3.172	-0.019	0.907	0.032	-0.290	-0.668	0.001
6	A	10	VAL	0	-0.018	-0.020	5.362	0.311	0.426	-0.001	-0.008	-0.105	0.000
7	A	11	GLU	-1	-0.851	-0.919	6.461	0.267	0.267	0.000	0.000	0.000	0.000
8	A	12	ASN	0	-0.039	-0.002	8.242	0.299	0.299	0.000	0.000	0.000	0.000
9	A	13	TRP	0	0.007	-0.024	8.519	0.249	0.249	0.000	0.000	0.000	0.000
10	A	14	LEU	0	0.064	0.041	11.610	0.078	0.078	0.000	0.000	0.000	0.000
11	A	15	PRO	0	-0.034	0.001	12.755	0.048	0.048	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.805	0.903	12.316	0.609	0.609	0.000	0.000	0.000	0.000
13	A	17	TYR	0	-0.030	-0.011	13.562	0.019	0.019	0.000	0.000	0.000	0.000
14	A	18	THR	0	0.012	0.014	17.766	0.035	0.035	0.000	0.000	0.000	0.000
15	A	19	GLN	0	-0.016	-0.021	18.680	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	20	ARG	0	0.065	0.066	19.318	0.002	0.002	0.000	0.000	0.000	0.000
17	A	21	GLN	0	-0.009	-0.014	16.073	-0.065	-0.065	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.004	-0.022	10.428	0.043	0.043	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.055	-0.039	15.032	0.045	0.045	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.843	-0.896	17.870	-0.136	-0.136	0.000	0.000	0.000	0.000
21	A	25	PHE	0	-0.022	-0.005	16.174	0.018	0.018	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.881	-0.924	19.948	0.014	0.014	0.000	0.000	0.000	0.000
23	A	27	PRO	0	-0.075	-0.053	20.032	0.022	0.022	0.000	0.000	0.000	0.000
24	A	28	TYR	0	-0.033	-0.023	21.106	0.027	0.027	0.000	0.000	0.000	0.000
25	A	29	ILE	0	0.048	0.016	19.179	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.040	0.023	22.674	0.010	0.010	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.001	0.003	20.593	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	32	THR	0	0.002	-0.013	25.010	0.004	0.004	0.000	0.000	0.000	0.000
29	A	33	ASN	0	-0.077	-0.025	26.634	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	34	PHE	0	0.002	0.012	28.105	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	35	SER	0	0.029	-0.049	30.919	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	36	HIS	0	0.037	0.026	31.865	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	37	TYR	0	-0.021	-0.030	32.031	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.009	-0.003	27.769	0.001	0.001	0.000	0.000	0.000	0.000
35	A	39	HIS	0	0.012	0.005	31.281	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.017	-0.001	34.548	0.000	0.000	0.000	0.000	0.000	0.000
37	A	41	PHE	0	-0.019	-0.013	29.805	0.002	0.002	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.003	-0.007	31.579	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.971	-0.974	33.272	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	44	HIS	0	-0.066	-0.032	37.024	0.001	0.001	0.000	0.000	0.000	0.000
41	A	45	TYR	0	-0.027	-0.025	32.445	0.004	0.004	0.000	0.000	0.000	0.000
42	A	46	GLY	0	-0.004	0.027	35.778	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	47	VAL	0	-0.008	-0.013	29.388	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	48	PRO	0	-0.067	-0.025	29.253	0.001	0.001	0.000	0.000	0.000	0.000
45	A	49	ILE	0	0.056	0.029	28.387	0.001	0.001	0.000	0.000	0.000	0.000
46	A	50	VAL	0	-0.010	0.001	23.187	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.045	0.000	23.912	0.003	0.003	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.937	-0.956	24.864	-0.064	-0.064	0.000	0.000	0.000	0.000
49	A	53	HIS	0	-0.084	-0.029	27.113	0.012	0.012	0.000	0.000	0.000	0.000
50	A	54	THR	0	-0.044	-0.029	21.759	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	55	SER	0	-0.029	-0.028	20.207	0.005	0.005	0.000	0.000	0.000	0.000
52	A	56	MET	0	-0.097	-0.040	18.641	0.018	0.018	0.000	0.000	0.000	0.000
53	A	57	PRO	0	0.023	0.051	22.333	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	58	ASN	0	0.033	-0.016	22.525	0.003	0.003	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.019	-0.016	24.998	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.066	-0.043	24.645	0.011	0.011	0.000	0.000	0.000	0.000
57	A	61	ALA	0	-0.011	-0.009	26.708	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.895	-0.935	29.844	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	63	GLY	0	-0.022	0.006	26.867	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	64	VAL	0	-0.020	-0.031	25.587	0.013	0.013	0.000	0.000	0.000	0.000
61	A	65	THR	0	0.061	0.004	21.877	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.026	-0.006	24.826	0.014	0.014	0.000	0.000	0.000	0.000
63	A	67	ILE	0	0.001	-0.003	19.386	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	68	ASN	0	0.024	0.015	23.660	0.021	0.021	0.000	0.000	0.000	0.000
65	A	69	PHE	0	-0.014	-0.020	21.351	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.077	0.041	22.882	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	71	MET	0	-0.069	-0.044	24.646	0.008	0.008	0.000	0.000	0.000	0.000
68	A	72	GLY	0	-0.017	-0.010	24.671	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	73	SER	0	0.059	0.034	22.966	0.005	0.005	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.049	0.016	19.612	0.015	0.015	0.000	0.000	0.000	0.000
71	A	75	ASN	0	-0.027	-0.014	18.556	0.001	0.001	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.002	0.003	19.159	0.002	0.002	0.000	0.000	0.000	0.000
73	A	77	ALA	0	0.024	0.009	16.411	0.015	0.015	0.000	0.000	0.000	0.000
74	A	78	THR	0	-0.025	-0.020	14.424	0.019	0.019	0.000	0.000	0.000	0.000
75	A	79	ILE	0	0.024	0.008	14.596	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	80	MET	0	-0.019	0.009	15.582	0.019	0.019	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.750	-0.823	11.113	0.499	0.499	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.023	-0.008	10.766	0.035	0.035	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.033	-0.022	11.878	0.037	0.037	0.000	0.000	0.000	0.000
80	A	84	TRP	0	-0.007	-0.011	5.958	-0.085	-0.085	0.000	0.000	0.000	0.000
81	A	85	ALA	0	-0.024	-0.023	9.387	0.147	0.147	0.000	0.000	0.000	0.000
82	A	86	ILE	0	0.008	0.001	10.318	0.016	0.016	0.000	0.000	0.000	0.000
83	A	87	HIS	1	0.778	0.925	9.343	-0.754	-0.754	0.000	0.000	0.000	0.000
84	A	88	PRO	0	0.030	0.026	14.353	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.902	0.946	18.033	-0.083	-0.083	0.000	0.000	0.000	0.000
86	A	90	ALA	0	-0.017	-0.013	20.794	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	VAL	0	0.001	0.015	19.292	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	92	ILE	0	-0.012	0.002	22.661	0.010	0.010	0.000	0.000	0.000	0.000
89	A	93	PHE	0	-0.007	-0.011	25.215	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.019	0.020	26.961	0.001	0.001	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.067	0.032	29.840	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	96	LYS	1	0.839	0.942	31.551	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	97	CYS	0	-0.059	-0.038	33.255	0.006	0.006	0.000	0.000	0.000	0.000
94	A	98	GLY	0	-0.052	-0.060	35.496	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.025	0.022	38.168	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.007	-0.006	37.577	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.864	0.937	40.404	-0.072	-0.072	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.036	-0.016	39.509	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.921	-0.952	42.870	0.042	0.042	0.000	0.000	0.000	0.000
100	A	104	ASN	0	-0.063	-0.038	44.781	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.013	0.006	43.875	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.013	-0.007	43.552	0.001	0.001	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.028	0.022	42.444	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.830	-0.895	41.638	0.040	0.040	0.000	0.000	0.000	0.000
105	A	109	TYR	0	0.011	-0.040	36.731	0.002	0.002	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.055	-0.034	35.177	0.001	0.001	0.000	0.000	0.000	0.000
107	A	111	LEU	0	-0.014	0.003	32.450	0.003	0.003	0.000	0.000	0.000	0.000
108	A	112	PRO	0	-0.018	-0.017	30.172	0.000	0.000	0.000	0.000	0.000	0.000
109	A	113	ILE	0	-0.009	-0.023	31.006	0.006	0.006	0.000	0.000	0.000	0.000
110	A	114	ALA	0	-0.014	-0.024	29.046	0.010	0.010	0.000	0.000	0.000	0.000
111	A	115	ALA	0	-0.030	-0.007	27.220	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.041	-0.019	28.401	0.010	0.010	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.830	0.874	21.883	-0.239	-0.239	0.000	0.000	0.000	0.000
114	A	118	GLY	0	0.017	0.034	27.179	0.003	0.003	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.780	-0.866	22.921	0.168	0.168	0.000	0.000	0.000	0.000
116	A	120	GLY	0	-0.034	0.010	23.736	0.000	0.000	0.000	0.000	0.000	0.000
117	A	121	THR	0	0.023	-0.008	18.409	0.017	0.017	0.000	0.000	0.000	0.000
118	A	122	SER	0	-0.035	-0.055	18.703	0.036	0.036	0.000	0.000	0.000	0.000
119	A	123	ASN	0	-0.027	-0.020	19.250	0.034	0.034	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.951	-0.950	15.844	0.303	0.303	0.000	0.000	0.000	0.000
121	A	125	TYR	0	-0.139	-0.112	12.895	0.063	0.063	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.047	-0.032	16.251	0.035	0.035	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.025	0.027	19.081	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.841	-0.907	22.049	0.176	0.176	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.946	-0.980	25.038	0.220	0.220	0.000	0.000	0.000	0.000
126	A	130	VAL	0	-0.063	-0.014	21.915	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	131	PRO	0	0.021	0.019	24.570	0.002	0.002	0.000	0.000	0.000	0.000
128	A	132	SER	0	-0.002	-0.009	23.752	0.010	0.010	0.000	0.000	0.000	0.000
129	A	133	LEU	0	0.020	-0.013	24.309	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	134	PRO	0	-0.011	0.020	24.126	0.014	0.014	0.000	0.000	0.000	0.000
131	A	135	SER	0	0.017	0.001	22.966	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	136	PHE	0	0.034	0.003	24.990	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	137	SER	0	0.015	0.016	25.871	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	138	VAL	0	0.056	0.025	24.734	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.003	0.008	28.097	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	140	ARG	1	0.949	0.969	30.500	-0.086	-0.086	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.008	0.015	30.498	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	142	ILE	0	0.060	0.016	28.996	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	143	SER	0	-0.031	-0.007	33.140	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.011	-0.020	35.704	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.015	-0.014	35.158	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	146	ILE	0	-0.003	0.003	35.746	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	147	GLN	0	-0.033	-0.009	39.256	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	148	ASN	0	-0.015	-0.008	39.142	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.891	0.959	39.412	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	150	GLY	0	-0.030	-0.015	43.162	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.827	0.917	42.210	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	152	ASP	-1	-0.895	-0.944	43.076	0.043	0.043	0.000	0.000	0.000	0.000
149	A	153	TYR	0	-0.068	-0.033	38.108	0.002	0.002	0.000	0.000	0.000	0.000
150	A	154	TRP	0	-0.042	-0.019	40.153	0.003	0.003	0.000	0.000	0.000	0.000
151	A	155	THR	0	-0.026	-0.011	36.238	0.004	0.004	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.002	-0.007	36.166	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	157	THR	0	-0.009	0.014	33.226	0.003	0.003	0.000	0.000	0.000	0.000
154	A	158	VAL	0	0.041	0.026	30.511	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	159	TYR	0	0.011	0.007	31.349	0.009	0.009	0.000	0.000	0.000	0.000
156	A	160	THR	0	-0.016	-0.014	26.526	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	161	THR	0	0.013	-0.001	28.907	0.005	0.005	0.000	0.000	0.000	0.000
158	A	162	ASN	0	0.044	0.010	24.888	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	163	ARG	1	0.743	0.877	29.243	-0.066	-0.066	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.940	0.953	29.249	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	165	VAL	0	0.031	0.018	35.046	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	166	TRP	0	0.023	-0.011	36.140	0.003	0.003	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.803	-0.886	39.841	0.042	0.042	0.000	0.000	0.000	0.000
164	A	168	TYR	0	-0.023	-0.012	40.742	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	169	ASP	-1	-0.848	-0.913	40.460	0.057	0.057	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.758	-0.887	42.700	0.048	0.048	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.967	0.999	40.693	-0.065	-0.065	0.000	0.000	0.000	0.000
168	A	172	PHE	0	-0.012	-0.011	34.417	0.004	0.004	0.000	0.000	0.000	0.000
169	A	173	LYS	1	0.891	0.943	39.821	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	174	ASP	-1	-0.883	-0.927	41.945	0.056	0.056	0.000	0.000	0.000	0.000
171	A	175	TYR	0	-0.021	-0.009	33.632	0.003	0.003	0.000	0.000	0.000	0.000
172	A	176	LEU	0	0.036	0.032	35.437	0.004	0.004	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.840	0.918	38.592	-0.050	-0.050	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.085	-0.058	39.189	0.001	0.001	0.000	0.000	0.000	0.000
175	A	179	THR	0	-0.031	-0.023	34.999	0.003	0.003	0.000	0.000	0.000	0.000
176	A	180	HIS	0	-0.095	-0.056	37.268	0.002	0.002	0.000	0.000	0.000	0.000
177	A	181	ALA	0	0.036	0.040	35.704	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	SER	0	0.000	-0.034	36.989	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	183	GLY	0	0.016	0.002	36.653	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	184	VAL	0	-0.012	0.011	33.923	0.006	0.006	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.627	-0.779	29.315	0.089	0.089	0.000	0.000	0.000	0.000
182	A	186	MET	0	-0.023	-0.003	28.716	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.808	-0.931	24.584	0.065	0.065	0.000	0.000	0.000	0.000
184	A	188	THR	0	0.007	-0.022	24.494	0.012	0.012	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.007	-0.007	24.907	0.012	0.012	0.000	0.000	0.000	0.000
186	A	190	THR	0	-0.025	-0.038	19.773	0.010	0.010	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.015	0.011	20.156	0.024	0.024	0.000	0.000	0.000	0.000
188	A	192	MET	0	0.002	-0.012	20.288	0.022	0.022	0.000	0.000	0.000	0.000
189	A	193	THR	0	-0.002	0.011	18.964	0.011	0.011	0.000	0.000	0.000	0.000
190	A	194	VAL	0	0.025	0.017	14.867	0.036	0.036	0.000	0.000	0.000	0.000
191	A	195	GLY	0	0.060	0.040	15.586	0.045	0.045	0.000	0.000	0.000	0.000
192	A	196	PHE	0	-0.032	-0.012	16.641	0.038	0.038	0.000	0.000	0.000	0.000
193	A	197	ALA	0	-0.004	0.004	14.186	0.030	0.030	0.000	0.000	0.000	0.000
194	A	198	ASN	0	-0.074	-0.049	11.244	0.194	0.194	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.873	0.920	11.861	-0.627	-0.627	0.000	0.000	0.000	0.000
196	A	200	ILE	0	0.004	0.008	14.064	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	201	PRO	0	-0.063	-0.021	17.379	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	202	MET	0	0.000	0.019	20.841	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	203	GLY	0	0.024	-0.005	23.052	0.003	0.003	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.022	-0.015	26.242	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	205	LEU	0	-0.003	0.016	28.650	0.001	0.001	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.019	-0.016	30.146	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	207	LEU	0	0.024	0.012	33.775	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.027	-0.012	36.971	0.001	0.001	0.000	0.000	0.000	0.000
205	A	209	SER	0	-0.007	-0.011	38.361	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.690	-0.821	40.525	0.028	0.028	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.822	0.899	39.680	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.010	0.035	36.057	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	213	MET	0	0.017	-0.002	33.142	0.003	0.003	0.000	0.000	0.000	0.000
210	A	214	PHE	0	-0.003	-0.012	34.158	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	215	PRO	0	-0.007	0.018	31.646	0.002	0.002	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.764	-0.849	31.784	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	217	GLY	0	0.002	-0.004	33.337	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	218	VAL	0	-0.067	-0.033	35.786	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.933	0.961	38.457	0.001	0.001	0.000	0.000	0.000	0.000
216	A	220	THR	0	0.043	0.020	42.106	0.002	0.002	0.000	0.000	0.000	0.000
217	A	221	GLU	-1	-0.990	-0.993	44.475	0.010	0.010	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.903	-0.971	47.750	0.012	0.012	0.000	0.000	0.000	0.000
219	A	223	SER	0	-0.003	-0.013	46.662	0.002	0.002	0.000	0.000	0.000	0.000
220	A	224	ASP	-1	-0.867	-0.903	46.867	0.022	0.022	0.000	0.000	0.000	0.000
221	A	225	GLN	0	-0.069	-0.056	43.293	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	226	LEU	0	-0.045	-0.010	46.277	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	227	VAL	0	-0.079	-0.057	47.739	0.000	0.000	0.000	0.000	0.000	0.000
224	A	228	THR	0	0.008	0.001	44.812	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	229	ASP	-1	-0.907	-0.930	44.760	0.009	0.009	0.000	0.000	0.000	0.000
226	A	230	ASN	0	-0.078	-0.046	40.533	0.005	0.005	0.000	0.000	0.000	0.000
227	A	231	PHE	0	0.054	0.025	39.580	0.000	0.000	0.000	0.000	0.000	0.000
228	A	232	ALA	0	0.009	-0.006	36.932	0.002	0.002	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.892	-0.942	36.667	0.007	0.007	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-0.787	-0.877	38.076	0.030	0.030	0.000	0.000	0.000	0.000
231	A	235	HIS	0	-0.021	-0.001	33.145	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	236	LEU	0	-0.007	-0.009	32.055	0.005	0.005	0.000	0.000	0.000	0.000
233	A	237	MET	0	-0.046	-0.003	33.777	0.002	0.002	0.000	0.000	0.000	0.000
234	A	238	LEU	0	0.000	0.011	35.368	0.003	0.003	0.000	0.000	0.000	0.000
235	A	239	GLY	0	-0.007	-0.012	31.562	0.005	0.005	0.000	0.000	0.000	0.000
236	A	240	ILE	0	0.011	0.000	30.651	0.007	0.007	0.000	0.000	0.000	0.000
237	A	241	ASP	-1	-0.859	-0.940	32.221	0.036	0.036	0.000	0.000	0.000	0.000
238	A	242	ALA	0	-0.040	-0.023	31.345	0.003	0.003	0.000	0.000	0.000	0.000
239	A	243	LEU	0	-0.016	-0.020	26.029	0.008	0.008	0.000	0.000	0.000	0.000
240	A	244	GLU	-1	-0.807	-0.865	29.432	0.040	0.040	0.000	0.000	0.000	0.000
241	A	245	ILE	0	0.029	0.013	32.054	0.003	0.003	0.000	0.000	0.000	0.000
242	A	246	ILE	0	-0.064	-0.029	26.184	0.006	0.006	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.775	0.855	28.022	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	248	GLU	-1	-0.934	-0.949	29.104	0.051	0.051	0.000	0.000	0.000	0.000
245	A	249	ASN	0	-0.148	-0.061	31.241	0.003	0.003	0.000	0.000	0.000	0.000
246	A	250	LYS	1	0.902	0.954	24.111	-0.108	-0.108	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)