FMO DATABASE

FMODB ID: 89YLY

Calculation Name: 1Q6H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1Q6H

Chain ID: A

ChEMBL ID:

UniProt ID: P45523

Base Structure: X-ray

Registration Date: 2023-09-24

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
Remarks

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	-1962059.235883
FMO2-HF: Nuclear repulsion	1882915.42165
FMO2-HF: Total energy	-79143.814233
FMO2-MP2: Total energy	-79378.706875

3D Structure Molmil

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:15:ALA)

Summations of interaction energy for fragment #1(A:15: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.
-0.706	1.022	0.203	-0.659	-1.272	0.003

Interaction energy analysis for fragmet #1(A:15:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.001

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	17	LYS	1	0.924	0.965	2.793	1.201	2.929	0.203	-0.659	-1.272	0.003
4	A	18	ASN	0	0.039	0.017	6.120	0.193	0.193	0.000	0.000	0.000	0.000
5	A	19	ASP	-1	-0.831	-0.904	8.959	0.250	0.250	0.000	0.000	0.000	0.000
6	A	20	ASP	-1	-0.824	-0.896	11.517	-0.048	-0.048	0.000	0.000	0.000	0.000
7	A	21	GLN	0	-0.053	-0.028	6.298	-0.495	-0.495	0.000	0.000	0.000	0.000
8	A	22	LYS	1	0.922	0.954	6.812	-1.604	-1.604	0.000	0.000	0.000	0.000
9	A	23	SER	0	0.021	-0.011	8.289	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	24	ALA	0	0.030	0.030	11.285	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	25	TYR	0	-0.021	-0.015	7.951	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	26	ALA	0	-0.014	-0.007	9.816	0.012	0.012	0.000	0.000	0.000	0.000
13	A	27	LEU	0	0.034	0.017	11.461	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	28	GLY	0	0.037	0.024	13.388	0.001	0.001	0.000	0.000	0.000	0.000
15	A	29	ALA	0	-0.018	-0.015	11.417	0.006	0.006	0.000	0.000	0.000	0.000
16	A	30	SER	0	-0.048	-0.019	13.505	0.012	0.012	0.000	0.000	0.000	0.000
17	A	31	LEU	0	0.033	0.008	16.423	0.002	0.002	0.000	0.000	0.000	0.000
18	A	32	GLY	0	0.028	0.015	16.745	0.002	0.002	0.000	0.000	0.000	0.000
19	A	33	ARG	1	0.921	0.966	17.015	0.006	0.006	0.000	0.000	0.000	0.000
20	A	34	TYR	0	0.020	0.019	18.678	0.010	0.010	0.000	0.000	0.000	0.000
21	A	35	MET	0	0.040	0.026	21.159	0.007	0.007	0.000	0.000	0.000	0.000
22	A	36	GLU	-1	-0.974	-0.993	20.024	-0.090	-0.090	0.000	0.000	0.000	0.000
23	A	37	ASN	0	-0.036	-0.046	22.161	0.015	0.015	0.000	0.000	0.000	0.000
24	A	38	SER	0	0.048	0.022	24.377	0.007	0.007	0.000	0.000	0.000	0.000
25	A	39	LEU	0	-0.011	-0.009	25.091	0.003	0.003	0.000	0.000	0.000	0.000
26	A	40	LYS	1	0.890	0.964	23.016	0.067	0.067	0.000	0.000	0.000	0.000
27	A	41	GLU	-1	-0.892	-0.953	27.786	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	42	GLN	0	0.029	0.005	29.760	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	43	GLU	-1	-0.936	-0.965	28.948	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	44	LYS	1	0.832	0.923	31.022	0.020	0.020	0.000	0.000	0.000	0.000
31	A	45	LEU	0	-0.044	-0.028	34.275	0.003	0.003	0.000	0.000	0.000	0.000
32	A	46	GLY	0	-0.001	0.009	35.770	0.001	0.001	0.000	0.000	0.000	0.000
33	A	47	ILE	0	-0.094	-0.036	32.968	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	48	LYS	1	0.946	0.965	31.143	0.053	0.053	0.000	0.000	0.000	0.000
35	A	49	LEU	0	-0.011	-0.002	28.981	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	50	ASP	-1	-0.825	-0.907	28.037	-0.107	-0.107	0.000	0.000	0.000	0.000
37	A	51	LYS	1	0.955	0.945	22.595	0.105	0.105	0.000	0.000	0.000	0.000
38	A	52	ASP	-1	-0.888	-0.927	23.705	-0.160	-0.160	0.000	0.000	0.000	0.000
39	A	53	GLN	0	-0.016	-0.015	24.522	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	54	LEU	0	-0.054	-0.014	22.864	0.000	0.000	0.000	0.000	0.000	0.000
41	A	55	ILE	0	-0.019	-0.020	18.934	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	56	ALA	0	0.048	0.031	21.831	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	57	GLY	0	0.041	0.029	24.035	0.002	0.002	0.000	0.000	0.000	0.000
44	A	58	VAL	0	-0.055	-0.026	19.714	0.002	0.002	0.000	0.000	0.000	0.000
45	A	59	GLN	0	-0.029	-0.029	17.931	0.016	0.016	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.870	-0.939	21.371	-0.131	-0.131	0.000	0.000	0.000	0.000
47	A	61	ALA	0	-0.013	-0.011	24.901	0.006	0.006	0.000	0.000	0.000	0.000
48	A	62	PHE	0	-0.071	-0.015	17.279	0.001	0.001	0.000	0.000	0.000	0.000
49	A	63	ALA	0	-0.033	-0.012	22.242	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	64	ASP	-1	-0.932	-0.960	23.614	-0.094	-0.094	0.000	0.000	0.000	0.000
51	A	65	LYS	1	0.861	0.915	26.479	0.121	0.121	0.000	0.000	0.000	0.000
52	A	66	SER	0	-0.005	-0.016	28.478	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	67	LYS	1	0.877	0.931	28.620	0.111	0.111	0.000	0.000	0.000	0.000
54	A	68	LEU	0	-0.036	0.003	31.753	0.005	0.005	0.000	0.000	0.000	0.000
55	A	69	SER	0	0.038	0.021	32.683	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	70	ASP	-1	-0.831	-0.930	32.599	-0.058	-0.058	0.000	0.000	0.000	0.000
57	A	71	GLN	0	-0.022	-0.016	34.807	0.001	0.001	0.000	0.000	0.000	0.000
58	A	72	GLU	-1	-0.860	-0.918	36.342	-0.054	-0.054	0.000	0.000	0.000	0.000
59	A	73	ILE	0	0.002	0.009	30.428	0.001	0.001	0.000	0.000	0.000	0.000
60	A	74	GLU	-1	-0.885	-0.933	34.372	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	75	GLN	0	0.026	0.010	36.427	0.000	0.000	0.000	0.000	0.000	0.000
62	A	76	THR	0	-0.037	-0.025	34.924	0.001	0.001	0.000	0.000	0.000	0.000
63	A	77	LEU	0	-0.033	-0.029	31.244	0.001	0.001	0.000	0.000	0.000	0.000
64	A	78	GLN	0	-0.006	0.003	35.371	0.004	0.004	0.000	0.000	0.000	0.000
65	A	79	ALA	0	-0.028	-0.006	38.729	0.002	0.002	0.000	0.000	0.000	0.000
66	A	80	PHE	0	-0.037	-0.031	32.305	0.001	0.001	0.000	0.000	0.000	0.000
67	A	81	GLU	-1	-0.910	-0.963	35.759	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	82	ALA	0	-0.013	-0.001	37.541	0.003	0.003	0.000	0.000	0.000	0.000
69	A	83	ARG	1	0.960	0.984	35.872	0.048	0.048	0.000	0.000	0.000	0.000
70	A	84	VAL	0	-0.011	-0.007	34.683	0.001	0.001	0.000	0.000	0.000	0.000
71	A	85	LYS	1	0.985	0.981	37.844	0.022	0.022	0.000	0.000	0.000	0.000
72	A	86	SER	0	-0.030	0.003	40.660	0.002	0.002	0.000	0.000	0.000	0.000
73	A	87	SER	0	0.002	-0.014	38.913	0.000	0.000	0.000	0.000	0.000	0.000
74	A	88	ALA	0	-0.012	-0.002	39.151	0.001	0.001	0.000	0.000	0.000	0.000
75	A	89	GLN	0	-0.006	0.003	40.577	0.002	0.002	0.000	0.000	0.000	0.000
76	A	90	ALA	0	0.011	-0.002	43.239	0.001	0.001	0.000	0.000	0.000	0.000
77	A	91	LYS	1	0.848	0.909	37.742	0.018	0.018	0.000	0.000	0.000	0.000
78	A	92	MET	0	0.002	0.001	42.635	0.002	0.002	0.000	0.000	0.000	0.000
79	A	93	GLU	-1	-0.848	-0.919	44.645	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	94	LYS	1	0.859	0.919	43.858	0.020	0.020	0.000	0.000	0.000	0.000
81	A	95	ASP	-1	-0.848	-0.908	42.126	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	96	ALA	0	-0.006	0.003	45.684	0.001	0.001	0.000	0.000	0.000	0.000
83	A	97	ALA	0	-0.014	-0.005	48.914	0.001	0.001	0.000	0.000	0.000	0.000
84	A	98	ASP	-1	-0.821	-0.901	46.394	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	99	ASN	0	-0.074	-0.037	45.283	0.000	0.000	0.000	0.000	0.000	0.000
86	A	100	GLH	0	-0.043	-0.032	49.326	0.001	0.001	0.000	0.000	0.000	0.000
87	A	101	ALA	0	-0.054	-0.024	52.401	0.001	0.001	0.000	0.000	0.000	0.000
88	A	102	LYS	1	1.005	0.992	45.017	0.011	0.011	0.000	0.000	0.000	0.000
89	A	103	GLY	0	0.032	0.014	51.870	0.001	0.001	0.000	0.000	0.000	0.000
90	A	104	LYS	1	0.942	0.977	53.302	0.007	0.007	0.000	0.000	0.000	0.000
91	A	105	GLU	-1	-0.950	-0.967	53.731	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	106	TYR	0	-0.019	-0.019	52.127	0.001	0.001	0.000	0.000	0.000	0.000
93	A	107	ARG	1	0.924	0.941	55.230	0.003	0.003	0.000	0.000	0.000	0.000
94	A	108	GLU	-1	-0.942	-0.965	58.037	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	109	LYS	1	0.932	0.971	56.425	0.003	0.003	0.000	0.000	0.000	0.000
96	A	110	PHE	0	0.033	0.009	57.608	0.000	0.000	0.000	0.000	0.000	0.000
97	A	111	ALA	0	0.023	-0.002	59.630	0.001	0.001	0.000	0.000	0.000	0.000
98	A	112	LYS	1	0.888	0.951	62.813	0.004	0.004	0.000	0.000	0.000	0.000
99	A	113	GLU	-1	-0.973	-0.968	59.325	0.000	0.000	0.000	0.000	0.000	0.000
100	A	114	LYS	1	0.982	0.975	63.970	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	115	GLY	0	-0.035	-0.029	64.919	0.000	0.000	0.000	0.000	0.000	0.000
102	A	116	VAL	0	-0.041	0.012	61.959	0.001	0.001	0.000	0.000	0.000	0.000
103	A	117	LYS	1	0.932	0.965	64.831	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	118	THR	0	0.037	0.012	64.384	0.000	0.000	0.000	0.000	0.000	0.000
105	A	119	SER	0	-0.060	-0.046	65.410	0.000	0.000	0.000	0.000	0.000	0.000
106	A	120	SER	0	0.020	-0.008	67.102	0.000	0.000	0.000	0.000	0.000	0.000
107	A	121	THR	0	-0.080	-0.060	64.501	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	122	GLY	0	0.016	0.010	63.253	0.000	0.000	0.000	0.000	0.000	0.000
109	A	123	LEU	0	-0.027	0.006	59.941	0.000	0.000	0.000	0.000	0.000	0.000
110	A	124	VAL	0	-0.013	0.003	59.934	0.000	0.000	0.000	0.000	0.000	0.000
111	A	125	TYR	0	-0.029	-0.021	60.417	0.000	0.000	0.000	0.000	0.000	0.000
112	A	126	GLN	0	0.046	0.019	60.348	0.000	0.000	0.000	0.000	0.000	0.000
113	A	127	VAL	0	-0.022	0.003	62.195	0.001	0.001	0.000	0.000	0.000	0.000
114	A	128	VAL	0	-0.034	-0.013	60.220	0.000	0.000	0.000	0.000	0.000	0.000
115	A	129	GLU	-1	-0.892	-0.955	63.633	0.009	0.009	0.000	0.000	0.000	0.000
116	A	130	ALA	0	0.007	0.004	65.674	0.000	0.000	0.000	0.000	0.000	0.000
117	A	131	GLY	0	0.055	0.035	67.686	0.000	0.000	0.000	0.000	0.000	0.000
118	A	132	LYS	1	0.879	0.916	68.318	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	133	GLY	0	0.016	0.010	70.695	0.000	0.000	0.000	0.000	0.000	0.000
120	A	134	GLU	-1	-0.891	-0.946	71.787	0.007	0.007	0.000	0.000	0.000	0.000
121	A	135	ALA	0	-0.079	-0.050	70.372	0.000	0.000	0.000	0.000	0.000	0.000
122	A	136	PRO	0	0.053	0.031	66.040	0.000	0.000	0.000	0.000	0.000	0.000
123	A	137	LYS	1	0.857	0.917	68.213	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	138	ASP	-1	-0.802	-0.883	66.824	0.005	0.005	0.000	0.000	0.000	0.000
125	A	139	SER	0	0.027	0.016	66.068	0.000	0.000	0.000	0.000	0.000	0.000
126	A	140	ASP	-1	-0.895	-0.915	66.728	0.008	0.008	0.000	0.000	0.000	0.000
127	A	141	THR	0	-0.059	-0.044	61.469	0.000	0.000	0.000	0.000	0.000	0.000
128	A	142	VAL	0	0.001	0.007	59.933	0.000	0.000	0.000	0.000	0.000	0.000
129	A	143	VAL	0	-0.027	-0.015	58.188	0.001	0.001	0.000	0.000	0.000	0.000
130	A	144	VAL	0	0.014	0.002	55.536	0.000	0.000	0.000	0.000	0.000	0.000
131	A	145	ASN	0	0.040	0.034	54.105	0.002	0.002	0.000	0.000	0.000	0.000
132	A	146	TYR	0	-0.054	-0.088	49.716	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	147	LYS	1	0.984	0.997	47.670	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	148	GLY	0	0.015	0.010	48.587	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	149	THR	0	-0.003	-0.005	46.544	0.001	0.001	0.000	0.000	0.000	0.000
136	A	150	LEU	0	0.012	0.004	43.390	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	151	ILE	0	-0.009	-0.016	47.332	0.000	0.000	0.000	0.000	0.000	0.000
138	A	152	ASP	-1	-0.903	-0.947	42.838	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	153	GLY	0	-0.002	0.003	45.015	0.000	0.000	0.000	0.000	0.000	0.000
140	A	154	LYS	1	0.892	0.951	38.431	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	155	GLU	-1	-0.881	-0.949	42.872	0.015	0.015	0.000	0.000	0.000	0.000
142	A	156	PHE	0	-0.066	-0.050	42.431	0.001	0.001	0.000	0.000	0.000	0.000
143	A	157	ASP	-1	-0.770	-0.834	44.112	0.015	0.015	0.000	0.000	0.000	0.000
144	A	158	ASN	0	0.033	0.013	45.435	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	159	SER	0	0.064	0.051	46.861	0.001	0.001	0.000	0.000	0.000	0.000
146	A	160	TYR	0	0.011	0.025	48.739	0.001	0.001	0.000	0.000	0.000	0.000
147	A	161	THR	0	-0.090	-0.058	43.721	0.002	0.002	0.000	0.000	0.000	0.000
148	A	162	ARG	1	0.846	0.903	45.016	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	163	GLY	0	-0.027	0.001	46.821	0.001	0.001	0.000	0.000	0.000	0.000
150	A	164	GLU	-1	-0.986	-0.986	49.252	0.022	0.022	0.000	0.000	0.000	0.000
151	A	165	PRO	0	-0.035	-0.013	51.710	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	166	LEU	0	-0.006	0.001	51.584	0.001	0.001	0.000	0.000	0.000	0.000
153	A	167	SER	0	0.005	-0.012	54.301	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	168	PHE	0	-0.050	-0.032	56.143	0.000	0.000	0.000	0.000	0.000	0.000
155	A	169	ARG	1	0.990	0.996	58.596	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	170	LEU	0	0.012	0.022	60.707	0.000	0.000	0.000	0.000	0.000	0.000
157	A	171	ASP	-1	-0.892	-0.935	61.874	0.006	0.006	0.000	0.000	0.000	0.000
158	A	172	GLY	0	-0.030	-0.008	59.794	0.000	0.000	0.000	0.000	0.000	0.000
159	A	173	VAL	0	-0.062	-0.025	55.949	0.000	0.000	0.000	0.000	0.000	0.000
160	A	174	ILE	0	-0.027	-0.001	53.761	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	175	PRO	0	0.101	0.033	57.075	0.000	0.000	0.000	0.000	0.000	0.000
162	A	176	GLY	0	0.049	0.021	58.604	0.000	0.000	0.000	0.000	0.000	0.000
163	A	177	TRP	0	-0.019	-0.015	54.210	0.000	0.000	0.000	0.000	0.000	0.000
164	A	178	THR	0	-0.027	-0.039	59.282	0.000	0.000	0.000	0.000	0.000	0.000
165	A	179	GLU	-1	-0.781	-0.856	62.366	0.002	0.002	0.000	0.000	0.000	0.000
166	A	180	GLY	0	0.022	-0.001	61.800	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	LEU	0	-0.003	-0.011	59.777	0.000	0.000	0.000	0.000	0.000	0.000
168	A	182	LYS	1	0.809	0.896	63.445	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	183	ASN	0	-0.080	-0.030	65.033	0.000	0.000	0.000	0.000	0.000	0.000
170	A	184	ILE	0	-0.068	-0.016	62.557	0.000	0.000	0.000	0.000	0.000	0.000
171	A	185	LYS	1	0.903	0.953	67.112	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	186	LYS	1	0.953	0.979	65.862	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	187	GLY	0	-0.001	-0.001	64.558	0.000	0.000	0.000	0.000	0.000	0.000
174	A	188	GLY	0	-0.011	-0.002	64.580	0.000	0.000	0.000	0.000	0.000	0.000
175	A	189	LYS	1	0.866	0.943	59.869	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	190	ILE	0	-0.018	-0.014	60.101	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	191	LYS	1	0.990	1.025	55.203	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	192	LEU	0	-0.032	-0.019	57.096	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	193	VAL	0	-0.010	-0.008	55.418	0.000	0.000	0.000	0.000	0.000	0.000
180	A	194	ILE	0	0.002	-0.005	55.253	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	195	PRO	0	0.019	0.015	54.963	0.000	0.000	0.000	0.000	0.000	0.000
182	A	196	PRO	0	0.026	0.027	52.698	0.001	0.001	0.000	0.000	0.000	0.000
183	A	197	GLU	-1	-0.836	-0.912	54.492	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	198	LEU	0	-0.046	-0.010	57.548	0.000	0.000	0.000	0.000	0.000	0.000
185	A	199	ALA	0	0.012	-0.012	53.074	0.001	0.001	0.000	0.000	0.000	0.000
186	A	200	TYR	0	0.028	0.010	50.134	0.000	0.000	0.000	0.000	0.000	0.000
187	A	201	GLY	0	-0.009	0.010	51.499	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	202	LYS	1	0.899	0.932	50.584	0.010	0.010	0.000	0.000	0.000	0.000
189	A	203	ALA	0	-0.008	0.002	48.474	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	204	GLY	0	0.009	0.020	46.825	0.000	0.000	0.000	0.000	0.000	0.000
191	A	205	VAL	0	0.000	-0.010	45.847	0.000	0.000	0.000	0.000	0.000	0.000
192	A	206	PRO	0	0.025	0.006	40.693	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	207	GLY	0	-0.005	0.001	40.986	0.001	0.001	0.000	0.000	0.000	0.000
194	A	208	ILE	0	-0.062	-0.030	41.905	0.000	0.000	0.000	0.000	0.000	0.000
195	A	209	PRO	0	0.018	0.009	42.509	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	210	PRO	0	0.055	0.057	44.531	0.001	0.001	0.000	0.000	0.000	0.000
197	A	211	ASN	0	-0.014	-0.041	47.605	0.000	0.000	0.000	0.000	0.000	0.000
198	A	212	SER	0	-0.023	-0.027	47.320	0.000	0.000	0.000	0.000	0.000	0.000
199	A	213	THR	0	-0.014	-0.006	49.772	0.000	0.000	0.000	0.000	0.000	0.000
200	A	214	LEU	0	-0.047	-0.017	49.305	0.000	0.000	0.000	0.000	0.000	0.000
201	A	215	VAL	0	0.002	0.006	50.952	0.000	0.000	0.000	0.000	0.000	0.000
202	A	216	PHE	0	0.001	0.007	51.140	0.001	0.001	0.000	0.000	0.000	0.000
203	A	217	ASP	-1	-0.906	-0.944	53.047	0.007	0.007	0.000	0.000	0.000	0.000
204	A	218	VAL	0	-0.030	-0.030	54.392	0.001	0.001	0.000	0.000	0.000	0.000
205	A	219	GLU	-1	-0.891	-0.956	56.978	0.012	0.012	0.000	0.000	0.000	0.000
206	A	220	LEU	0	-0.010	-0.002	58.712	0.001	0.001	0.000	0.000	0.000	0.000
207	A	221	LEU	0	-0.015	-0.018	57.524	0.000	0.000	0.000	0.000	0.000	0.000
208	A	222	ASP	-1	-0.855	-0.952	61.821	0.012	0.012	0.000	0.000	0.000	0.000
209	A	223	VAL	0	-0.007	-0.004	63.617	0.000	0.000	0.000	0.000	0.000	0.000
210	A	224	LYS	1	0.953	1.003	61.543	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ALA)