FMO DATABASE

FMODB ID: 9G622

Calculation Name: 4Y66-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y66

Chain ID: D

ChEMBL ID:

UniProt ID: E2RTU1

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1498182.948197
FMO2-HF: Nuclear repulsion	1414527.26501
FMO2-HF: Total energy	-83655.683188
FMO2-MP2: Total energy	-83895.531991

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(D:8:ALA)

Summations of interaction energy for fragment #1(D:8:ALA)

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.
-0.146	-1.081	13.761	-6.073	-6.752	-0.02

Interaction energy analysis for fragmet #1(D:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.008

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	D	10	ALA	0	0.074	0.018	3.090	-0.970	0.468	0.023	-0.594	-0.867	0.000
4	D	11	ALA	0	-0.019	-0.005	1.782	1.625	-2.637	10.980	-3.753	-2.964	-0.007
5	D	12	VAL	0	-0.007	0.003	3.441	-0.350	0.011	0.011	0.002	-0.374	0.000
6	D	13	LYS	1	0.859	0.942	5.853	0.359	0.359	0.000	0.000	0.000	0.000
7	D	14	GLU	-1	-0.837	-0.925	7.014	0.460	0.460	0.000	0.000	0.000	0.000
8	D	15	LEU	0	-0.036	0.044	8.144	0.039	0.039	0.000	0.000	0.000	0.000
9	D	16	MET	0	0.012	-0.017	9.840	0.036	0.036	0.000	0.000	0.000	0.000
10	D	17	GLN	0	-0.006	0.012	11.615	0.048	0.048	0.000	0.000	0.000	0.000
11	D	18	THR	0	-0.075	-0.092	11.656	0.006	0.006	0.000	0.000	0.000	0.000
12	D	19	SER	0	-0.018	-0.005	14.130	0.026	0.026	0.000	0.000	0.000	0.000
13	D	20	ASN	0	0.032	0.019	15.523	-0.043	-0.043	0.000	0.000	0.000	0.000
14	D	21	LYS	1	0.901	0.947	17.827	0.108	0.108	0.000	0.000	0.000	0.000
15	D	22	PRO	0	0.029	0.014	16.614	-0.024	-0.024	0.000	0.000	0.000	0.000
16	D	23	GLN	0	-0.056	-0.045	13.256	-0.044	-0.044	0.000	0.000	0.000	0.000
17	D	24	ASN	0	0.083	0.047	15.580	-0.029	-0.029	0.000	0.000	0.000	0.000
18	D	25	VAL	0	0.064	0.021	11.848	-0.053	-0.053	0.000	0.000	0.000	0.000
19	D	26	GLN	0	-0.028	-0.025	12.426	-0.064	-0.064	0.000	0.000	0.000	0.000
20	D	27	THR	0	0.124	0.029	14.042	-0.006	-0.006	0.000	0.000	0.000	0.000
21	D	28	ALA	0	-0.033	0.012	9.469	0.005	0.005	0.000	0.000	0.000	0.000
22	D	29	ILE	0	-0.059	-0.005	8.507	-0.043	-0.043	0.000	0.000	0.000	0.000
23	D	30	ASN	0	-0.031	-0.012	10.452	0.069	0.069	0.000	0.000	0.000	0.000
24	D	31	ASN	0	-0.012	-0.030	11.593	0.028	0.028	0.000	0.000	0.000	0.000
25	D	32	THR	0	0.083	0.093	5.082	-0.070	-0.070	0.000	0.000	0.000	0.000
26	D	33	GLY	0	-0.054	-0.040	8.160	0.117	0.117	0.000	0.000	0.000	0.000
27	D	34	SER	0	0.012	-0.024	8.968	-0.011	-0.011	0.000	0.000	0.000	0.000
28	D	35	LYS	1	0.961	0.989	5.155	0.296	0.296	0.000	0.000	0.000	0.000
29	D	36	TYR	0	0.008	0.001	2.716	-2.297	-0.769	2.747	-1.728	-2.547	-0.013
30	D	37	GLY	0	0.044	0.023	6.749	0.136	0.136	0.000	0.000	0.000	0.000
31	D	38	LYS	1	0.938	0.956	9.582	0.256	0.256	0.000	0.000	0.000	0.000
32	D	39	THR	0	0.054	0.007	11.165	-0.073	-0.073	0.000	0.000	0.000	0.000
33	D	40	THR	0	-0.020	-0.010	5.216	0.113	0.113	0.000	0.000	0.000	0.000
34	D	41	VAL	0	0.013	0.013	6.680	-0.237	-0.237	0.000	0.000	0.000	0.000
35	D	42	GLN	0	0.037	0.007	7.750	-0.016	-0.016	0.000	0.000	0.000	0.000
36	D	43	LYS	1	0.986	1.008	6.159	0.413	0.413	0.000	0.000	0.000	0.000
37	D	44	ALA	0	-0.013	0.000	6.134	0.047	0.047	0.000	0.000	0.000	0.000
38	D	45	LEU	0	0.030	-0.021	8.135	0.105	0.105	0.000	0.000	0.000	0.000
39	D	46	ASP	-1	-0.895	-0.934	11.132	-0.182	-0.182	0.000	0.000	0.000	0.000
40	D	47	GLU	-1	-0.954	-0.985	9.490	-0.156	-0.156	0.000	0.000	0.000	0.000
41	D	48	LEU	0	-0.067	-0.027	9.520	0.051	0.051	0.000	0.000	0.000	0.000
42	D	49	VAL	0	0.000	0.002	12.562	0.061	0.061	0.000	0.000	0.000	0.000
43	D	50	ALA	0	-0.018	0.001	15.150	0.035	0.035	0.000	0.000	0.000	0.000
44	D	51	GLN	0	-0.038	-0.021	11.568	0.013	0.013	0.000	0.000	0.000	0.000
45	D	52	ASN	0	-0.024	-0.005	16.330	0.008	0.008	0.000	0.000	0.000	0.000
46	D	53	LEU	0	0.011	-0.001	12.215	0.015	0.015	0.000	0.000	0.000	0.000
47	D	54	CYS	0	-0.128	-0.055	13.621	-0.063	-0.063	0.000	0.000	0.000	0.000
48	D	55	ILE	0	0.009	0.016	16.121	0.026	0.026	0.000	0.000	0.000	0.000
49	D	56	TYR	0	0.027	0.018	18.323	-0.017	-0.017	0.000	0.000	0.000	0.000
50	D	65	LEU	0	-0.074	-0.042	18.155	-0.009	-0.009	0.000	0.000	0.000	0.000
51	D	66	TYR	0	0.022	0.008	15.121	0.010	0.010	0.000	0.000	0.000	0.000
52	D	67	LEU	0	-0.014	0.015	16.401	-0.017	-0.017	0.000	0.000	0.000	0.000
53	D	68	TRP	0	0.126	0.058	11.813	-0.018	-0.018	0.000	0.000	0.000	0.000
54	D	69	ASN	0	-0.012	-0.002	16.425	0.024	0.024	0.000	0.000	0.000	0.000
55	D	70	GLN	0	0.088	0.018	19.257	0.020	0.020	0.000	0.000	0.000	0.000
56	D	71	ASN	0	-0.069	-0.026	22.003	0.015	0.015	0.000	0.000	0.000	0.000
57	D	72	LEU	0	-0.047	-0.019	17.764	0.009	0.009	0.000	0.000	0.000	0.000
58	D	73	LEU	0	-0.077	-0.020	19.391	0.014	0.014	0.000	0.000	0.000	0.000
59	D	74	GLU	-1	-0.920	-0.955	22.890	0.022	0.022	0.000	0.000	0.000	0.000
60	D	75	VAL	0	-0.019	-0.012	26.172	-0.003	-0.003	0.000	0.000	0.000	0.000
61	D	76	LEU	0	-0.036	-0.008	29.217	0.003	0.003	0.000	0.000	0.000	0.000
62	D	77	SER	0	0.009	0.002	31.872	-0.004	-0.004	0.000	0.000	0.000	0.000
63	D	78	ASP	-1	-0.873	-0.958	35.530	-0.011	-0.011	0.000	0.000	0.000	0.000
64	D	79	ALA	0	-0.005	0.002	37.775	0.000	0.000	0.000	0.000	0.000	0.000
65	D	80	GLN	0	0.057	0.014	33.715	-0.001	-0.001	0.000	0.000	0.000	0.000
66	D	81	LEU	0	0.004	0.022	32.423	0.002	0.002	0.000	0.000	0.000	0.000
67	D	82	MET	0	0.014	-0.003	35.164	-0.001	-0.001	0.000	0.000	0.000	0.000
68	D	83	GLU	-1	-0.896	-0.935	36.999	0.011	0.011	0.000	0.000	0.000	0.000
69	D	84	VAL	0	-0.008	-0.006	31.314	0.001	0.001	0.000	0.000	0.000	0.000
70	D	85	ASN	0	-0.044	-0.044	34.629	0.000	0.000	0.000	0.000	0.000	0.000
71	D	86	ALA	0	0.040	0.037	36.127	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	87	GLN	0	-0.005	-0.006	33.347	-0.001	-0.001	0.000	0.000	0.000	0.000
73	D	88	ILE	0	0.003	-0.004	31.230	0.001	0.001	0.000	0.000	0.000	0.000
74	D	89	ASN	0	-0.104	-0.056	34.939	-0.002	-0.002	0.000	0.000	0.000	0.000
75	D	90	ASP	-1	-0.893	-0.942	38.350	0.014	0.014	0.000	0.000	0.000	0.000
76	D	91	LEU	0	0.005	-0.008	32.726	0.001	0.001	0.000	0.000	0.000	0.000
77	D	92	LYS	1	0.902	0.946	34.238	0.008	0.008	0.000	0.000	0.000	0.000
78	D	93	ALA	0	0.053	0.041	37.060	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	94	GLN	0	-0.065	-0.028	37.733	0.002	0.002	0.000	0.000	0.000	0.000
80	D	95	VAL	0	-0.002	-0.007	33.989	0.000	0.000	0.000	0.000	0.000	0.000
81	D	96	GLU	-1	-0.932	-0.965	37.342	0.001	0.001	0.000	0.000	0.000	0.000
82	D	97	LYS	1	0.913	0.963	39.997	-0.014	-0.014	0.000	0.000	0.000	0.000
83	D	98	LEU	0	-0.021	-0.032	37.398	0.000	0.000	0.000	0.000	0.000	0.000
84	D	99	THR	0	-0.003	0.012	37.334	0.001	0.001	0.000	0.000	0.000	0.000
85	D	100	GLN	0	0.063	0.037	40.003	0.001	0.001	0.000	0.000	0.000	0.000
86	D	101	GLN	0	0.025	0.015	43.111	0.000	0.000	0.000	0.000	0.000	0.000
87	D	102	GLY	0	0.044	0.028	41.080	0.001	0.001	0.000	0.000	0.000	0.000
88	D	103	GLU	-1	-0.925	-0.956	42.113	0.005	0.005	0.000	0.000	0.000	0.000
89	D	104	THR	0	-0.060	-0.042	44.260	0.000	0.000	0.000	0.000	0.000	0.000
90	D	105	LEU	0	-0.010	-0.015	43.563	0.000	0.000	0.000	0.000	0.000	0.000
91	D	106	ARG	1	0.910	0.964	39.577	-0.008	-0.008	0.000	0.000	0.000	0.000
92	D	107	ILE	0	-0.024	-0.011	45.297	0.000	0.000	0.000	0.000	0.000	0.000
93	D	108	THR	0	-0.037	-0.033	49.009	0.000	0.000	0.000	0.000	0.000	0.000
94	D	109	GLN	0	0.015	0.025	44.217	0.000	0.000	0.000	0.000	0.000	0.000
95	D	110	ARG	1	0.987	0.989	45.589	-0.006	-0.006	0.000	0.000	0.000	0.000
96	D	111	ASN	0	-0.037	-0.028	50.100	0.000	0.000	0.000	0.000	0.000	0.000
97	D	112	LEU	0	-0.048	-0.015	51.637	0.000	0.000	0.000	0.000	0.000	0.000
98	D	113	GLU	-1	-0.938	-0.976	47.370	0.014	0.014	0.000	0.000	0.000	0.000
99	D	114	ALA	0	-0.081	-0.027	52.330	0.000	0.000	0.000	0.000	0.000	0.000
100	D	115	ALA	0	-0.021	-0.002	55.024	-0.001	-0.001	0.000	0.000	0.000	0.000
101	D	116	PRO	0	0.033	0.033	56.163	0.001	0.001	0.000	0.000	0.000	0.000
102	D	117	ILE	0	0.010	0.003	55.594	0.000	0.000	0.000	0.000	0.000	0.000
103	D	118	THR	0	0.078	0.009	58.681	0.000	0.000	0.000	0.000	0.000	0.000
104	D	119	GLU	-1	-0.890	-0.960	61.208	0.012	0.012	0.000	0.000	0.000	0.000
105	D	120	VAL	0	0.040	0.026	58.852	0.000	0.000	0.000	0.000	0.000	0.000
106	D	121	LEU	0	-0.001	0.015	62.082	-0.001	-0.001	0.000	0.000	0.000	0.000
107	D	122	LYS	1	0.863	0.922	63.671	-0.012	-0.012	0.000	0.000	0.000	0.000
108	D	123	GLN	0	-0.008	0.001	64.392	-0.001	-0.001	0.000	0.000	0.000	0.000
109	D	124	GLU	-1	-0.887	-0.943	61.268	0.009	0.009	0.000	0.000	0.000	0.000
110	D	125	VAL	0	-0.020	-0.017	66.020	-0.001	-0.001	0.000	0.000	0.000	0.000
111	D	126	ASP	-1	-0.836	-0.906	69.065	0.008	0.008	0.000	0.000	0.000	0.000
112	D	127	GLU	-1	-0.966	-0.987	66.835	0.009	0.009	0.000	0.000	0.000	0.000
113	D	128	LEU	0	0.031	0.007	67.413	0.000	0.000	0.000	0.000	0.000	0.000
114	D	129	ARG	1	0.785	0.895	70.941	-0.008	-0.008	0.000	0.000	0.000	0.000
115	D	130	GLN	0	-0.053	-0.032	73.735	0.000	0.000	0.000	0.000	0.000	0.000
116	D	131	GLN	0	-0.021	0.004	69.873	0.000	0.000	0.000	0.000	0.000	0.000
117	D	132	VAL	0	0.002	-0.004	74.073	0.000	0.000	0.000	0.000	0.000	0.000
118	D	133	SER	0	0.062	0.025	76.342	0.000	0.000	0.000	0.000	0.000	0.000
119	D	134	ALA	0	-0.007	0.005	77.914	0.000	0.000	0.000	0.000	0.000	0.000
120	D	135	ASN	0	-0.042	-0.035	75.426	0.000	0.000	0.000	0.000	0.000	0.000
121	D	136	ASP	-1	-0.884	-0.928	79.157	0.004	0.004	0.000	0.000	0.000	0.000
122	D	137	GLU	-1	-0.939	-0.979	82.001	0.004	0.004	0.000	0.000	0.000	0.000
123	D	138	LYS	1	0.876	0.938	77.951	-0.005	-0.005	0.000	0.000	0.000	0.000
124	D	139	LEU	0	0.030	0.005	80.988	0.000	0.000	0.000	0.000	0.000	0.000
125	D	140	ARG	1	0.935	0.979	84.140	-0.004	-0.004	0.000	0.000	0.000	0.000
126	D	141	LEU	0	0.020	-0.001	87.152	0.000	0.000	0.000	0.000	0.000	0.000
127	D	142	VAL	0	-0.046	-0.015	84.634	0.000	0.000	0.000	0.000	0.000	0.000
128	D	143	ARG	1	0.926	0.949	84.377	-0.003	-0.003	0.000	0.000	0.000	0.000
129	D	144	GLU	-1	-0.990	-0.960	89.639	0.003	0.003	0.000	0.000	0.000	0.000
130	D	145	SER	0	-0.069	-0.031	91.829	0.000	0.000	0.000	0.000	0.000	0.000
131	D	146	ASN	0	-0.029	-0.011	88.145	0.000	0.000	0.000	0.000	0.000	0.000
132	D	147	ALA	0	0.040	0.012	91.015	0.000	0.000	0.000	0.000	0.000	0.000
133	D	148	ILE	0	-0.071	-0.041	84.170	0.000	0.000	0.000	0.000	0.000	0.000
134	D	149	VAL	0	0.007	0.009	86.953	0.000	0.000	0.000	0.000	0.000	0.000
135	D	150	SER	0	-0.002	0.001	83.168	0.000	0.000	0.000	0.000	0.000	0.000
136	D	151	ASP	-1	-0.802	-0.917	80.398	0.000	0.000	0.000	0.000	0.000	0.000
137	D	152	ALA	0	-0.024	-0.029	83.510	0.000	0.000	0.000	0.000	0.000	0.000
138	D	153	ASP	-1	-0.879	-0.932	85.130	0.001	0.001	0.000	0.000	0.000	0.000
139	D	154	MET	0	-0.012	-0.014	86.977	0.000	0.000	0.000	0.000	0.000	0.000
140	D	155	LEU	0	0.020	0.021	84.349	0.000	0.000	0.000	0.000	0.000	0.000
141	D	156	THR	0	-0.068	-0.032	88.323	0.000	0.000	0.000	0.000	0.000	0.000
142	D	157	LEU	0	-0.001	0.014	91.131	0.000	0.000	0.000	0.000	0.000	0.000
143	D	158	GLN	0	0.025	0.003	89.657	0.000	0.000	0.000	0.000	0.000	0.000
144	D	159	LYS	1	0.841	0.917	92.142	0.001	0.001	0.000	0.000	0.000	0.000
145	D	160	ASN	0	0.029	0.003	93.961	0.000	0.000	0.000	0.000	0.000	0.000
146	D	161	TYR	0	-0.013	-0.025	96.723	0.000	0.000	0.000	0.000	0.000	0.000
147	D	162	LYS	1	0.926	0.973	95.259	0.001	0.001	0.000	0.000	0.000	0.000
148	D	163	ASP	-1	-0.806	-0.886	97.072	-0.001	-0.001	0.000	0.000	0.000	0.000
149	D	164	ALA	0	-0.008	0.000	99.794	0.000	0.000	0.000	0.000	0.000	0.000
150	D	165	MET	0	-0.002	-0.003	101.387	0.000	0.000	0.000	0.000	0.000	0.000
151	D	166	THR	0	-0.061	-0.047	100.413	0.000	0.000	0.000	0.000	0.000	0.000
152	D	167	ALA	0	-0.011	0.000	103.106	0.000	0.000	0.000	0.000	0.000	0.000
153	D	168	TRP	0	0.031	0.018	105.559	0.000	0.000	0.000	0.000	0.000	0.000
154	D	169	ALA	0	-0.001	-0.004	106.222	0.000	0.000	0.000	0.000	0.000	0.000
155	D	170	THR	0	-0.006	-0.024	106.041	0.000	0.000	0.000	0.000	0.000	0.000
156	D	171	ARG	1	0.940	0.963	106.800	0.001	0.001	0.000	0.000	0.000	0.000
157	D	172	ARG	1	0.874	0.943	111.066	0.001	0.001	0.000	0.000	0.000	0.000
158	D	173	ALA	0	-0.013	0.001	111.120	0.000	0.000	0.000	0.000	0.000	0.000
159	D	174	LYS	1	0.986	0.997	112.686	0.002	0.002	0.000	0.000	0.000	0.000
160	D	175	CYS	0	-0.047	-0.021	114.385	0.000	0.000	0.000	0.000	0.000	0.000
161	D	176	ARG	1	0.969	0.962	116.628	0.001	0.001	0.000	0.000	0.000	0.000
162	D	177	GLU	-1	-0.894	-0.932	113.513	-0.002	-0.002	0.000	0.000	0.000	0.000
163	D	178	VAL	0	-0.035	-0.016	118.083	0.000	0.000	0.000	0.000	0.000	0.000
164	D	179	ILE	0	-0.015	-0.014	120.624	0.000	0.000	0.000	0.000	0.000	0.000
165	D	180	ASP	-1	-0.884	-0.927	120.893	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	181	THR	0	-0.028	-0.004	122.571	0.000	0.000	0.000	0.000	0.000	0.000
167	D	182	LEU	0	-0.041	-0.029	124.661	0.000	0.000	0.000	0.000	0.000	0.000
168	D	183	SER	0	-0.048	-0.027	125.888	0.000	0.000	0.000	0.000	0.000	0.000
169	D	184	GLU	-1	-0.870	-0.952	126.654	-0.001	-0.001	0.000	0.000	0.000	0.000
170	D	185	GLY	0	-0.069	-0.025	129.147	0.000	0.000	0.000	0.000	0.000	0.000
171	D	186	MET	0	-0.093	-0.039	130.996	0.000	0.000	0.000	0.000	0.000	0.000
172	D	187	GLY	0	0.016	0.019	132.138	0.000	0.000	0.000	0.000	0.000	0.000
173	D	188	VAL	0	-0.044	-0.025	131.434	0.000	0.000	0.000	0.000	0.000	0.000
174	D	189	LYS	1	0.997	0.989	128.740	0.001	0.001	0.000	0.000	0.000	0.000
175	D	190	PRO	0	0.092	0.046	124.053	0.000	0.000	0.000	0.000	0.000	0.000
176	D	191	SER	0	-0.059	-0.043	125.168	0.000	0.000	0.000	0.000	0.000	0.000
177	D	192	ALA	0	0.005	0.012	126.142	0.000	0.000	0.000	0.000	0.000	0.000
178	D	193	PHE	0	0.058	0.014	125.542	0.000	0.000	0.000	0.000	0.000	0.000
179	D	194	MET	0	-0.057	-0.030	121.479	0.000	0.000	0.000	0.000	0.000	0.000
180	D	195	ASP	-1	-0.854	-0.919	125.940	0.000	0.000	0.000	0.000	0.000	0.000
181	D	196	GLN	0	-0.126	-0.047	128.103	0.000	0.000	0.000	0.000	0.000	0.000
182	D	197	LEU	0	-0.060	-0.054	126.071	0.000	0.000	0.000	0.000	0.000	0.000
183	D	198	GLY	0	0.004	0.024	126.295	0.000	0.000	0.000	0.000	0.000	0.000
184	D	199	LEU	0	-0.081	-0.038	121.226	0.000	0.000	0.000	0.000	0.000	0.000
185	D	200	GLU	-1	-0.900	-0.943	119.303	0.000	0.000	0.000	0.000	0.000	0.000
186	D	201	GLU	-1	-0.886	-0.952	115.659	-0.001	-0.001	0.000	0.000	0.000	0.000
187	D	202	GLY	0	-0.006	0.007	116.234	0.000	0.000	0.000	0.000	0.000	0.000
188	D	203	LEU	0	-0.030	-0.019	110.447	0.000	0.000	0.000	0.000	0.000	0.000
189	D	204	PRO	0	0.045	0.049	113.698	0.000	0.000	0.000	0.000	0.000	0.000
190	D	205	MET	0	0.010	-0.028	109.841	0.000	0.000	0.000	0.000	0.000	0.000
191	D	206	THR	0	0.035	0.014	110.481	0.000	0.000	0.000	0.000	0.000	0.000
192	D	207	THR	0	0.075	0.016	109.500	0.000	0.000	0.000	0.000	0.000	0.000
193	D	208	TYR	0	0.045	0.030	104.465	0.000	0.000	0.000	0.000	0.000	0.000
194	D	209	THR	0	-0.037	-0.017	105.726	0.000	0.000	0.000	0.000	0.000	0.000
195	D	210	GLU	-1	-1.005	-1.006	105.128	0.000	0.000	0.000	0.000	0.000	0.000
196	D	211	MET	0	-0.016	-0.025	103.725	0.000	0.000	0.000	0.000	0.000	0.000
197	D	212	LYS	1	0.940	0.985	101.026	0.001	0.001	0.000	0.000	0.000	0.000
198	D	213	LYS	1	0.919	0.977	99.985	0.000	0.000	0.000	0.000	0.000	0.000
199	D	214	ALA	0	-0.031	-0.021	99.116	0.000	0.000	0.000	0.000	0.000	0.000
200	D	215	LEU	0	0.039	0.017	95.442	0.000	0.000	0.000	0.000	0.000	0.000
201	D	216	PRO	0	0.022	0.051	95.072	0.000	0.000	0.000	0.000	0.000	0.000
202	D	217	PRO	0	-0.037	-0.015	95.725	0.000	0.000	0.000	0.000	0.000	0.000
203	D	218	VAL	0	0.054	0.036	90.063	0.000	0.000	0.000	0.000	0.000	0.000
204	D	219	ASN	0	-0.051	-0.041	91.599	0.000	0.000	0.000	0.000	0.000	0.000
205	D	220	VAL	0	0.043	0.042	88.037	0.000	0.000	0.000	0.000	0.000	0.000
206	D	221	SER	0	-0.017	-0.028	87.053	0.000	0.000	0.000	0.000	0.000	0.000
207	D	222	LYS	1	0.873	0.979	85.793	0.001	0.001	0.000	0.000	0.000	0.000
208	D	223	ALA	0	0.050	-0.002	83.656	0.000	0.000	0.000	0.000	0.000	0.000
209	D	224	ASP	-1	-0.931	-0.973	79.861	-0.001	-0.001	0.000	0.000	0.000	0.000
210	D	225	ILE	0	0.020	0.018	79.391	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:8:ALA)