FMO DATABASE

FMODB ID: J3GL9

Calculation Name: 1XQB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XQB

Chain ID: A

ChEMBL ID:

UniProt ID: P44740

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:

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1972255.082681
FMO2-HF: Nuclear repulsion	1896823.131295
FMO2-HF: Total energy	-75431.951385
FMO2-MP2: Total energy	-75651.775204

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-10.533	-6.335	1.727	-2.853	-3.073	-0.009

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

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

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	3	ASP	-1	-0.904	-0.953	2.651	-10.856	-7.038	1.722	-2.777	-2.763	-0.009
4	A	4	LEU	0	0.001	-0.011	3.906	-0.607	-0.227	0.005	-0.076	-0.310	0.000
5	A	5	THR	0	-0.040	-0.013	5.700	0.393	0.393	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.010	0.003	7.776	0.161	0.161	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.022	0.007	10.907	0.012	0.012	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.020	-0.015	14.567	0.051	0.051	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.029	0.025	15.843	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.011	0.001	18.548	0.028	0.028	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.016	0.017	20.655	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.025	-0.001	23.238	0.022	0.022	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.027	-0.007	24.991	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.003	-0.025	26.958	0.016	0.016	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.019	-0.006	29.955	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.016	-0.028	28.796	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.852	0.931	29.730	0.053	0.053	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.854	-0.900	29.135	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.981	0.958	23.478	0.066	0.066	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.035	-0.013	28.288	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.024	-0.029	31.674	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.029	0.010	27.349	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.008	0.007	30.634	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.817	0.879	30.051	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.019	-0.017	30.417	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.059	0.022	28.044	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.008	-0.004	29.172	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.024	0.011	32.504	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.018	-0.021	34.609	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.790	-0.869	34.897	0.038	0.038	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.801	-0.890	36.998	0.019	0.019	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.015	0.017	33.236	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.063	-0.046	31.648	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.034	0.015	28.948	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.039	0.001	29.243	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.011	-0.005	22.906	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.836	-0.906	25.588	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.014	-0.010	21.555	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.009	-0.001	20.959	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.003	0.016	22.878	0.009	0.009	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.061	-0.032	20.964	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.035	-0.020	16.655	0.026	0.026	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.034	0.001	22.215	0.019	0.019	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.014	-0.038	25.083	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.064	-0.003	26.445	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.961	-0.952	26.444	0.054	0.054	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.022	-0.001	22.307	0.021	0.021	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.009	0.010	23.116	0.013	0.013	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.928	0.960	25.627	-0.090	-0.090	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.041	0.023	27.191	0.017	0.017	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.010	-0.011	23.045	0.013	0.013	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.917	-0.970	26.956	0.116	0.116	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.091	-0.020	28.845	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.016	-0.010	25.027	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.065	0.029	28.302	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.071	-0.032	25.784	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.031	0.016	22.591	0.015	0.015	0.000	0.000	0.000	0.000
58	A	58	TRP	0	-0.080	-0.044	17.767	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.008	0.010	18.424	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.009	0.000	11.760	0.013	0.013	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.013	0.008	15.212	-0.044	-0.044	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.025	0.017	14.927	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.077	-0.022	15.258	0.019	0.019	0.000	0.000	0.000	0.000
64	A	86	VAL	0	0.052	0.025	23.432	0.004	0.004	0.000	0.000	0.000	0.000
65	A	87	GLY	0	0.001	-0.003	20.670	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	88	VAL	0	0.050	0.010	15.956	0.024	0.024	0.000	0.000	0.000	0.000
67	A	89	PHE	0	-0.008	-0.023	11.783	0.015	0.015	0.000	0.000	0.000	0.000
68	A	90	ALA	0	-0.009	0.024	16.663	0.042	0.042	0.000	0.000	0.000	0.000
69	A	91	SER	0	-0.002	0.006	19.514	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	92	ARG	1	0.952	0.955	18.369	-0.144	-0.144	0.000	0.000	0.000	0.000
71	A	93	ALA	0	-0.033	0.004	19.635	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	94	THR	0	0.073	0.014	18.182	0.022	0.022	0.000	0.000	0.000	0.000
73	A	95	HIS	0	-0.009	-0.002	17.060	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	96	ARG	1	0.863	0.928	13.211	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	97	PRO	0	-0.012	-0.013	10.177	-0.038	-0.038	0.000	0.000	0.000	0.000
76	A	98	ASN	0	0.070	0.037	6.623	-0.298	-0.298	0.000	0.000	0.000	0.000
77	A	99	PRO	0	-0.027	0.012	10.440	0.156	0.156	0.000	0.000	0.000	0.000
78	A	100	LEU	0	0.033	0.000	8.271	0.017	0.017	0.000	0.000	0.000	0.000
79	A	101	GLY	0	-0.013	0.005	12.581	0.076	0.076	0.000	0.000	0.000	0.000
80	A	102	MET	0	-0.006	-0.007	13.587	0.013	0.013	0.000	0.000	0.000	0.000
81	A	103	SER	0	-0.055	-0.044	16.983	0.012	0.012	0.000	0.000	0.000	0.000
82	A	104	LYS	1	0.986	1.014	20.649	-0.133	-0.133	0.000	0.000	0.000	0.000
83	A	105	VAL	0	-0.019	-0.006	22.815	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	106	GLU	-1	-0.897	-0.947	25.670	0.119	0.119	0.000	0.000	0.000	0.000
85	A	107	LEU	0	-0.026	-0.020	26.721	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	108	ARG	1	0.925	0.967	29.067	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	109	GLN	0	-0.010	-0.003	31.511	0.003	0.003	0.000	0.000	0.000	0.000
88	A	110	VAL	0	0.012	0.024	28.369	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	111	GLU	-1	-0.884	-0.939	30.750	0.012	0.012	0.000	0.000	0.000	0.000
90	A	112	CYS	0	-0.010	0.004	31.273	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	113	ILE	0	0.018	0.001	33.108	0.002	0.002	0.000	0.000	0.000	0.000
92	A	114	ASN	0	-0.031	-0.021	34.745	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	115	GLY	0	0.014	0.009	31.963	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	116	ASN	0	-0.019	0.009	30.417	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	117	ILE	0	-0.007	-0.008	27.114	0.010	0.010	0.000	0.000	0.000	0.000
96	A	118	PHE	0	-0.003	-0.003	27.976	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	119	LEU	0	0.004	0.008	24.002	0.012	0.012	0.000	0.000	0.000	0.000
98	A	120	HIS	0	-0.019	-0.030	28.156	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	121	LEU	0	0.023	-0.006	25.000	0.012	0.012	0.000	0.000	0.000	0.000
100	A	122	GLY	0	0.010	-0.004	29.297	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	123	ALA	0	-0.037	-0.025	30.860	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	124	VAL	0	0.002	0.004	26.277	0.010	0.010	0.000	0.000	0.000	0.000
103	A	125	ASP	-1	-0.869	-0.931	24.151	0.042	0.042	0.000	0.000	0.000	0.000
104	A	126	LEU	0	0.002	0.011	21.106	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	127	VAL	0	-0.020	-0.021	24.276	0.003	0.003	0.000	0.000	0.000	0.000
106	A	128	ASP	-1	-0.796	-0.879	25.478	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	129	GLY	0	0.030	0.018	25.911	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	130	THR	0	-0.097	-0.052	19.987	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	131	PRO	0	0.012	0.005	17.821	0.019	0.019	0.000	0.000	0.000	0.000
110	A	132	ILE	0	-0.024	-0.027	17.801	0.004	0.004	0.000	0.000	0.000	0.000
111	A	133	PHE	0	-0.013	-0.039	12.466	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	134	ASP	-1	-0.824	-0.909	13.177	0.253	0.253	0.000	0.000	0.000	0.000
113	A	135	ILE	0	0.002	0.001	15.324	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	136	LYS	1	0.863	0.928	13.021	-0.394	-0.394	0.000	0.000	0.000	0.000
115	A	137	PRO	0	0.023	0.027	18.681	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	138	TYR	0	-0.041	-0.031	20.901	0.027	0.027	0.000	0.000	0.000	0.000
117	A	139	ILE	0	-0.014	-0.008	21.384	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	140	ALA	0	0.014	-0.012	23.247	0.019	0.019	0.000	0.000	0.000	0.000
119	A	141	TYR	0	-0.036	-0.021	23.996	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	142	ALA	0	0.011	-0.007	19.778	0.002	0.002	0.000	0.000	0.000	0.000
121	A	143	ASP	-1	-0.800	-0.881	19.500	0.427	0.427	0.000	0.000	0.000	0.000
122	A	144	SER	0	-0.105	-0.046	21.581	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	145	GLU	-1	-0.906	-0.950	23.801	0.319	0.319	0.000	0.000	0.000	0.000
124	A	146	PRO	0	-0.003	-0.017	25.697	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	147	ASN	0	-0.043	-0.017	28.965	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	148	ALA	0	0.016	0.019	24.998	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	149	GLN	0	0.022	0.018	26.864	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	150	SER	0	-0.049	-0.040	26.552	0.004	0.004	0.000	0.000	0.000	0.000
129	A	151	SER	0	-0.030	0.007	28.246	0.005	0.005	0.000	0.000	0.000	0.000
130	A	159	VAL	0	0.005	-0.014	40.638	0.000	0.000	0.000	0.000	0.000	0.000
131	A	160	LYS	1	0.946	0.991	42.148	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	161	MET	0	0.023	0.022	41.971	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	162	THR	0	-0.003	-0.013	45.242	0.001	0.001	0.000	0.000	0.000	0.000
134	A	163	VAL	0	0.027	0.006	44.206	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	164	GLU	-1	-0.924	-0.950	47.512	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	165	PHE	0	0.036	0.013	46.465	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	166	THR	0	0.050	0.031	50.940	0.001	0.001	0.000	0.000	0.000	0.000
138	A	167	GLU	-1	-0.795	-0.904	53.481	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	168	GLN	0	-0.007	-0.002	52.624	0.000	0.000	0.000	0.000	0.000	0.000
140	A	169	ALA	0	0.015	0.015	49.687	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	170	LYS	1	0.811	0.886	50.706	0.004	0.004	0.000	0.000	0.000	0.000
142	A	171	SER	0	-0.010	0.007	52.457	0.001	0.001	0.000	0.000	0.000	0.000
143	A	172	ALA	0	-0.018	-0.013	49.201	0.000	0.000	0.000	0.000	0.000	0.000
144	A	173	VAL	0	0.010	-0.007	46.590	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	174	LYS	1	0.860	0.926	48.418	0.004	0.004	0.000	0.000	0.000	0.000
146	A	175	LYS	1	0.998	1.012	50.381	0.025	0.025	0.000	0.000	0.000	0.000
147	A	176	ARG	1	0.843	0.928	45.051	0.025	0.025	0.000	0.000	0.000	0.000
148	A	177	GLU	-1	-0.828	-0.905	45.973	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	178	GLU	-1	-0.907	-0.950	47.512	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	179	LYS	1	0.875	0.939	44.213	0.024	0.024	0.000	0.000	0.000	0.000
151	A	180	ARG	1	0.899	0.949	36.981	0.024	0.024	0.000	0.000	0.000	0.000
152	A	181	PRO	0	0.046	0.032	42.740	0.001	0.001	0.000	0.000	0.000	0.000
153	A	182	HIS	0	0.018	-0.003	42.174	0.001	0.001	0.000	0.000	0.000	0.000
154	A	183	LEU	0	0.006	0.013	41.116	0.001	0.001	0.000	0.000	0.000	0.000
155	A	184	SER	0	-0.022	-0.017	43.040	0.000	0.000	0.000	0.000	0.000	0.000
156	A	185	ARG	1	0.817	0.878	40.740	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	186	PHE	0	0.016	0.017	35.212	0.002	0.002	0.000	0.000	0.000	0.000
158	A	187	ILE	0	-0.011	-0.006	39.212	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	188	ARG	1	0.818	0.881	39.355	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	189	GLN	0	0.032	0.005	34.119	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	190	VAL	0	0.033	0.018	37.968	0.001	0.001	0.000	0.000	0.000	0.000
162	A	191	LEU	0	-0.115	-0.040	40.471	0.001	0.001	0.000	0.000	0.000	0.000
163	A	192	GLU	-1	-0.807	-0.886	35.232	0.032	0.032	0.000	0.000	0.000	0.000
164	A	206	ASP	-1	-0.908	-0.951	50.350	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	207	ARG	1	0.836	0.915	43.827	0.014	0.014	0.000	0.000	0.000	0.000
166	A	208	ILE	0	0.031	0.022	46.557	0.003	0.003	0.000	0.000	0.000	0.000
167	A	209	TYR	0	-0.030	-0.008	41.032	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	210	GLY	0	0.046	0.011	40.663	0.002	0.002	0.000	0.000	0.000	0.000
169	A	211	MET	0	-0.015	-0.004	36.142	0.000	0.000	0.000	0.000	0.000	0.000
170	A	212	SER	0	-0.007	-0.005	35.026	0.003	0.003	0.000	0.000	0.000	0.000
171	A	213	LEU	0	-0.025	0.017	35.212	0.001	0.001	0.000	0.000	0.000	0.000
172	A	214	TYR	0	-0.008	-0.028	35.319	0.000	0.000	0.000	0.000	0.000	0.000
173	A	215	GLU	-1	-0.843	-0.932	36.576	-0.042	-0.042	0.000	0.000	0.000	0.000
174	A	216	PHE	0	-0.021	0.000	38.794	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	217	ASN	0	0.033	0.008	39.033	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	218	VAL	0	0.007	0.004	40.770	0.002	0.002	0.000	0.000	0.000	0.000
177	A	219	LYS	1	0.811	0.890	42.137	0.042	0.042	0.000	0.000	0.000	0.000
178	A	220	TRP	0	-0.047	-0.058	39.074	0.003	0.003	0.000	0.000	0.000	0.000
179	A	221	ARG	1	1.148	1.147	45.928	0.013	0.013	0.000	0.000	0.000	0.000
180	A	222	ILE	0	-0.031	-0.009	47.312	0.002	0.002	0.000	0.000	0.000	0.000
181	A	223	LYS	1	0.942	0.909	42.867	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	224	ALA	0	0.009	-0.002	46.952	0.002	0.002	0.000	0.000	0.000	0.000
183	A	225	GLY	0	-0.052	0.031	46.700	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	226	THR	0	-0.086	-0.063	47.749	0.001	0.001	0.000	0.000	0.000	0.000
185	A	227	VAL	0	0.022	0.003	45.694	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	228	ASN	0	-0.007	-0.032	47.818	0.003	0.003	0.000	0.000	0.000	0.000
187	A	229	CYS	0	-0.011	-0.012	48.176	0.002	0.002	0.000	0.000	0.000	0.000
188	A	230	VAL	0	0.038	0.031	44.245	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	231	GLU	-1	-0.785	-0.879	42.913	-0.042	-0.042	0.000	0.000	0.000	0.000

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