FMO DATABASE

FMODB ID: Z6JKN

Calculation Name: 5EWP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EWP

Chain ID: A

ChEMBL ID:

UniProt ID: W7FPA1

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3034788.08698
FMO2-HF: Nuclear repulsion	2938293.365154
FMO2-HF: Total energy	-96494.721826
FMO2-MP2: Total energy	-96773.057495

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:32:LEU)

Summations of interaction energy for fragment #1(A:32:LEU)

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.
-2.453	-0.099	0	-1.245	-1.109	0.004

Interaction energy analysis for fragmet #1(A:32:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.013

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].	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	34	PHE	0	0.004	0.006	3.690	-2.123	0.231	-1.245	-1.109	0.004
4	A	35	THR	0	0.056	0.030	6.278	0.294	0.294	0.000	0.000	0.000
5	A	36	SER	0	0.026	0.006	7.976	0.044	0.044	0.000	0.000	0.000
6	A	37	ASN	0	0.016	-0.008	11.064	-0.049	-0.049	0.000	0.000	0.000
7	A	38	ASP	-1	-0.771	-0.854	13.118	-0.345	-0.345	0.000	0.000	0.000
8	A	39	ILE	0	0.006	0.014	8.679	0.051	0.051	0.000	0.000	0.000
9	A	40	LEU	0	0.019	0.011	6.722	0.015	0.015	0.000	0.000	0.000
10	A	41	ARG	1	0.731	0.830	10.327	0.395	0.395	0.000	0.000	0.000
11	A	42	PHE	0	-0.008	-0.007	12.097	0.063	0.063	0.000	0.000	0.000
12	A	43	ASP	-1	-0.874	-0.944	8.042	-0.459	-0.459	0.000	0.000	0.000
13	A	44	LYS	1	0.806	0.906	11.078	0.261	0.261	0.000	0.000	0.000
14	A	45	ALA	0	-0.031	-0.028	13.323	0.047	0.047	0.000	0.000	0.000
15	A	46	TYR	0	-0.046	-0.020	13.233	0.033	0.033	0.000	0.000	0.000
16	A	47	ASP	-1	-0.891	-0.940	11.584	-0.024	-0.024	0.000	0.000	0.000
17	A	48	GLU	-1	-0.945	-0.985	14.909	-0.139	-0.139	0.000	0.000	0.000
18	A	49	ASN	0	-0.050	-0.020	17.964	0.011	0.011	0.000	0.000	0.000
19	A	50	ASP	-1	-0.846	-0.909	18.947	-0.154	-0.154	0.000	0.000	0.000
20	A	51	VAL	0	0.018	-0.002	20.585	-0.012	-0.012	0.000	0.000	0.000
21	A	52	GLN	0	-0.034	-0.014	23.474	0.005	0.005	0.000	0.000	0.000
22	A	53	GLU	-1	-0.731	-0.839	17.699	-0.269	-0.269	0.000	0.000	0.000
23	A	54	PHE	0	0.054	0.021	16.562	-0.016	-0.016	0.000	0.000	0.000
24	A	55	VAL	0	-0.008	0.002	20.715	-0.001	-0.001	0.000	0.000	0.000
25	A	56	ASN	0	-0.061	-0.036	21.703	0.014	0.014	0.000	0.000	0.000
26	A	57	LEU	0	-0.024	-0.001	16.463	-0.008	-0.008	0.000	0.000	0.000
27	A	58	CYS	0	-0.067	-0.017	20.332	0.001	0.001	0.000	0.000	0.000
28	A	59	SER	0	-0.064	-0.039	22.906	0.001	0.001	0.000	0.000	0.000
29	A	60	SER	0	0.002	-0.026	18.393	0.004	0.004	0.000	0.000	0.000
30	A	61	THR	0	0.004	-0.009	20.625	0.013	0.013	0.000	0.000	0.000
31	A	62	CYS	0	-0.064	-0.007	14.664	-0.027	-0.027	0.000	0.000	0.000
32	A	63	GLU	-1	-0.939	-0.968	16.834	-0.189	-0.189	0.000	0.000	0.000
33	A	64	ILE	0	-0.029	-0.012	13.300	-0.054	-0.054	0.000	0.000	0.000
34	A	65	GLU	-1	-0.922	-0.953	9.843	-0.211	-0.211	0.000	0.000	0.000
35	A	66	LYS	1	0.702	0.836	14.156	0.015	0.015	0.000	0.000	0.000
36	A	67	LEU	0	0.049	0.022	15.321	0.014	0.014	0.000	0.000	0.000
37	A	68	GLU	-1	-0.917	-0.936	13.894	0.054	0.054	0.000	0.000	0.000
38	A	69	ASP	-1	-0.887	-0.943	17.139	0.033	0.033	0.000	0.000	0.000
39	A	70	ARG	1	0.813	0.881	20.096	-0.005	-0.005	0.000	0.000	0.000
40	A	71	MET	0	0.025	0.019	18.530	0.002	0.002	0.000	0.000	0.000
41	A	72	HIS	0	0.035	0.020	21.957	0.000	0.000	0.000	0.000	0.000
42	A	73	PRO	0	0.015	0.015	25.767	0.001	0.001	0.000	0.000	0.000
43	A	74	TRP	0	-0.001	-0.010	28.956	-0.001	-0.001	0.000	0.000	0.000
44	A	75	ALA	0	-0.008	-0.004	26.638	-0.003	-0.003	0.000	0.000	0.000
45	A	76	ALA	0	-0.009	-0.015	26.415	0.004	0.004	0.000	0.000	0.000
46	A	77	ASP	-1	-0.809	-0.902	21.083	-0.031	-0.031	0.000	0.000	0.000
47	A	78	PRO	0	-0.047	-0.034	19.125	-0.008	-0.008	0.000	0.000	0.000
48	A	79	LYS	1	0.862	0.916	19.065	0.099	0.099	0.000	0.000	0.000
49	A	80	THR	0	-0.009	-0.003	18.114	-0.016	-0.016	0.000	0.000	0.000
50	A	81	ILE	0	0.049	0.025	13.256	0.025	0.025	0.000	0.000	0.000
51	A	82	GLY	0	0.009	0.033	17.369	0.015	0.015	0.000	0.000	0.000
52	A	83	ALA	0	-0.009	-0.007	21.114	0.014	0.014	0.000	0.000	0.000
53	A	84	LEU	0	0.029	0.028	14.572	0.019	0.019	0.000	0.000	0.000
54	A	85	SER	0	0.015	-0.012	18.581	0.009	0.009	0.000	0.000	0.000
55	A	86	ALA	0	0.012	-0.004	19.854	0.014	0.014	0.000	0.000	0.000
56	A	87	THR	0	-0.033	-0.031	20.786	0.016	0.016	0.000	0.000	0.000
57	A	88	GLN	0	0.012	0.010	16.908	0.023	0.023	0.000	0.000	0.000
58	A	89	LEU	0	-0.011	-0.006	20.855	0.012	0.012	0.000	0.000	0.000
59	A	90	ALA	0	0.001	0.002	24.048	0.009	0.009	0.000	0.000	0.000
60	A	91	ILE	0	0.002	0.008	20.829	0.010	0.010	0.000	0.000	0.000
61	A	92	LEU	0	-0.012	0.016	22.035	0.010	0.010	0.000	0.000	0.000
62	A	93	ALA	0	0.007	-0.007	25.277	0.006	0.006	0.000	0.000	0.000
63	A	94	SER	0	-0.083	-0.046	26.842	0.006	0.006	0.000	0.000	0.000
64	A	95	LYS	1	0.881	0.943	24.530	0.012	0.012	0.000	0.000	0.000
65	A	96	GLU	-1	-0.790	-0.889	29.395	-0.012	-0.012	0.000	0.000	0.000
66	A	97	ASN	0	-0.098	-0.048	28.771	0.000	0.000	0.000	0.000	0.000
67	A	98	GLU	-1	-0.862	-0.923	27.585	-0.004	-0.004	0.000	0.000	0.000
68	A	99	PRO	0	0.048	0.022	30.763	-0.005	-0.005	0.000	0.000	0.000
69	A	100	HIS	0	-0.052	-0.028	27.500	-0.008	-0.008	0.000	0.000	0.000
70	A	101	TYR	0	0.032	-0.002	25.114	-0.010	-0.010	0.000	0.000	0.000
71	A	102	LYS	1	0.826	0.907	29.318	0.013	0.013	0.000	0.000	0.000
72	A	103	ASP	-1	-0.795	-0.862	32.062	-0.038	-0.038	0.000	0.000	0.000
73	A	104	ALA	0	0.012	0.005	28.744	-0.004	-0.004	0.000	0.000	0.000
74	A	105	ILE	0	0.019	0.000	26.680	-0.008	-0.008	0.000	0.000	0.000
75	A	106	ARG	1	0.695	0.811	29.147	0.040	0.040	0.000	0.000	0.000
76	A	107	GLU	-1	-0.881	-0.931	32.620	-0.052	-0.052	0.000	0.000	0.000
77	A	108	ALA	0	0.022	0.029	27.337	-0.003	-0.003	0.000	0.000	0.000
78	A	109	ASN	0	-0.017	-0.019	28.784	-0.004	-0.004	0.000	0.000	0.000
79	A	110	GLY	0	0.065	0.029	28.615	-0.002	-0.002	0.000	0.000	0.000
80	A	111	ILE	0	-0.015	-0.008	29.405	-0.001	-0.001	0.000	0.000	0.000
81	A	112	ALA	0	0.039	0.022	32.681	0.001	0.001	0.000	0.000	0.000
82	A	113	VAL	0	-0.030	-0.005	26.646	-0.001	-0.001	0.000	0.000	0.000
83	A	114	PHE	0	0.033	0.007	26.144	-0.002	-0.002	0.000	0.000	0.000
84	A	115	ILE	0	0.018	0.005	30.275	0.001	0.001	0.000	0.000	0.000
85	A	116	ASN	0	-0.023	-0.007	29.951	0.007	0.007	0.000	0.000	0.000
86	A	117	LEU	0	-0.002	0.000	25.692	-0.001	-0.001	0.000	0.000	0.000
87	A	118	LEU	0	-0.035	-0.017	29.739	0.002	0.002	0.000	0.000	0.000
88	A	119	LYS	1	0.821	0.917	32.790	0.087	0.087	0.000	0.000	0.000
89	A	120	SER	0	-0.048	-0.010	28.619	-0.005	-0.005	0.000	0.000	0.000
90	A	121	HIS	0	-0.046	-0.037	30.666	0.008	0.008	0.000	0.000	0.000
91	A	122	GLU	-1	-0.850	-0.896	25.646	-0.100	-0.100	0.000	0.000	0.000
92	A	123	LEU	0	0.033	0.002	27.966	0.000	0.000	0.000	0.000	0.000
93	A	124	ASP	-1	-0.743	-0.859	23.109	-0.100	-0.100	0.000	0.000	0.000
94	A	125	ARG	1	0.822	0.897	22.234	0.156	0.156	0.000	0.000	0.000
95	A	126	VAL	0	-0.020	0.002	26.561	0.003	0.003	0.000	0.000	0.000
96	A	127	HIS	0	0.042	0.005	28.166	0.005	0.005	0.000	0.000	0.000
97	A	128	ALA	0	0.051	0.035	24.877	0.005	0.005	0.000	0.000	0.000
98	A	129	ALA	0	-0.012	-0.001	26.819	0.003	0.003	0.000	0.000	0.000
99	A	130	VAL	0	0.000	-0.009	29.411	0.003	0.003	0.000	0.000	0.000
100	A	131	VAL	0	-0.004	0.003	27.937	0.004	0.004	0.000	0.000	0.000
101	A	132	ALA	0	0.029	0.023	27.494	0.004	0.004	0.000	0.000	0.000
102	A	133	LEU	0	-0.034	-0.031	29.351	0.003	0.003	0.000	0.000	0.000
103	A	134	SER	0	-0.006	-0.001	32.456	0.004	0.004	0.000	0.000	0.000
104	A	135	PHE	0	0.058	0.024	28.918	0.003	0.003	0.000	0.000	0.000
105	A	136	LEU	0	-0.040	-0.012	29.958	0.002	0.002	0.000	0.000	0.000
106	A	137	SER	0	-0.030	-0.023	33.522	0.001	0.001	0.000	0.000	0.000
107	A	138	VAL	0	-0.004	0.007	35.831	0.002	0.002	0.000	0.000	0.000
108	A	139	ASP	-1	-0.888	-0.941	37.018	-0.014	-0.014	0.000	0.000	0.000
109	A	140	ASN	0	-0.037	-0.033	36.573	-0.003	-0.003	0.000	0.000	0.000
110	A	141	VAL	0	0.065	0.022	38.990	-0.002	-0.002	0.000	0.000	0.000
111	A	142	LYS	1	0.898	0.948	38.448	0.038	0.038	0.000	0.000	0.000
112	A	143	ASN	0	-0.026	-0.019	34.145	-0.006	-0.006	0.000	0.000	0.000
113	A	144	CYS	0	-0.004	0.005	37.788	-0.003	-0.003	0.000	0.000	0.000
114	A	145	ILE	0	0.024	0.017	40.505	-0.001	-0.001	0.000	0.000	0.000
115	A	146	CYS	0	-0.012	0.002	37.206	-0.003	-0.003	0.000	0.000	0.000
116	A	147	MET	0	-0.039	-0.011	34.838	-0.003	-0.003	0.000	0.000	0.000
117	A	148	PHE	0	-0.021	0.002	38.770	-0.001	-0.001	0.000	0.000	0.000
118	A	149	GLU	-1	-0.898	-0.955	42.291	-0.042	-0.042	0.000	0.000	0.000
119	A	150	SER	0	-0.048	-0.020	37.320	-0.004	-0.004	0.000	0.000	0.000
120	A	151	GLY	0	-0.028	-0.013	38.880	-0.003	-0.003	0.000	0.000	0.000
121	A	152	ALA	0	0.021	-0.006	37.908	-0.001	-0.001	0.000	0.000	0.000
122	A	153	LEU	0	0.021	0.008	39.031	0.001	0.001	0.000	0.000	0.000
123	A	154	PRO	0	0.008	0.003	41.754	0.002	0.002	0.000	0.000	0.000
124	A	155	TYR	0	-0.001	0.006	36.977	0.000	0.000	0.000	0.000	0.000
125	A	156	LEU	0	0.036	0.021	36.152	0.001	0.001	0.000	0.000	0.000
126	A	157	ILE	0	0.021	0.007	39.269	0.003	0.003	0.000	0.000	0.000
127	A	158	SER	0	-0.043	-0.028	39.831	0.003	0.003	0.000	0.000	0.000
128	A	159	GLY	0	0.028	0.009	38.043	0.001	0.001	0.000	0.000	0.000
129	A	160	MET	0	-0.031	-0.007	38.707	0.003	0.003	0.000	0.000	0.000
130	A	161	LYS	1	0.899	0.954	41.571	0.039	0.039	0.000	0.000	0.000
131	A	162	SER	0	-0.016	0.008	36.215	0.002	0.002	0.000	0.000	0.000
132	A	163	ASN	0	0.023	0.000	39.165	0.003	0.003	0.000	0.000	0.000
133	A	164	ILE	0	-0.030	0.003	32.572	0.003	0.003	0.000	0.000	0.000
134	A	165	ASP	-1	-0.797	-0.891	36.668	-0.013	-0.013	0.000	0.000	0.000
135	A	166	GLY	0	0.057	0.026	35.097	-0.001	-0.001	0.000	0.000	0.000
136	A	167	MET	0	-0.041	-0.006	33.975	-0.002	-0.002	0.000	0.000	0.000
137	A	168	LYS	1	0.865	0.938	35.449	0.018	0.018	0.000	0.000	0.000
138	A	169	ALA	0	0.085	0.044	38.615	-0.001	-0.001	0.000	0.000	0.000
139	A	170	ALA	0	0.028	0.022	34.899	-0.001	-0.001	0.000	0.000	0.000
140	A	171	CYS	0	-0.063	-0.016	36.707	-0.004	-0.004	0.000	0.000	0.000
141	A	172	ALA	0	0.031	0.016	38.545	-0.001	-0.001	0.000	0.000	0.000
142	A	173	GLN	0	0.026	0.020	39.111	0.001	0.001	0.000	0.000	0.000
143	A	174	THR	0	-0.023	-0.029	36.708	-0.001	-0.001	0.000	0.000	0.000
144	A	175	CYS	0	-0.094	-0.057	39.249	-0.002	-0.002	0.000	0.000	0.000
145	A	176	ARG	1	0.853	0.900	42.421	0.015	0.015	0.000	0.000	0.000
146	A	177	ASN	0	0.003	-0.011	39.151	0.002	0.002	0.000	0.000	0.000
147	A	178	ILE	0	-0.024	-0.002	39.487	-0.001	-0.001	0.000	0.000	0.000
148	A	179	PHE	0	-0.028	-0.025	43.372	0.000	0.000	0.000	0.000	0.000
149	A	180	VAL	0	-0.018	-0.016	45.828	0.001	0.001	0.000	0.000	0.000
150	A	181	LEU	0	-0.022	0.008	43.854	0.001	0.001	0.000	0.000	0.000
151	A	182	ASP	-1	-0.807	-0.907	48.331	-0.027	-0.027	0.000	0.000	0.000
152	A	183	LYS	1	0.881	0.950	50.969	0.019	0.019	0.000	0.000	0.000
153	A	184	LYS	1	0.871	0.921	51.262	0.028	0.028	0.000	0.000	0.000
154	A	185	TYR	0	-0.005	-0.008	45.248	-0.001	-0.001	0.000	0.000	0.000
155	A	186	LYS	1	0.854	0.941	48.903	0.018	0.018	0.000	0.000	0.000
156	A	187	LYS	1	0.847	0.919	51.069	0.023	0.023	0.000	0.000	0.000
157	A	188	GLU	-1	-0.811	-0.883	47.644	-0.036	-0.036	0.000	0.000	0.000
158	A	189	PHE	0	0.055	0.016	45.012	-0.001	-0.001	0.000	0.000	0.000
159	A	190	LEU	0	-0.014	-0.002	48.623	0.000	0.000	0.000	0.000	0.000
160	A	191	LYS	1	0.780	0.877	50.125	0.036	0.036	0.000	0.000	0.000
161	A	192	LEU	0	-0.056	-0.028	45.289	-0.001	-0.001	0.000	0.000	0.000
162	A	193	GLY	0	0.002	0.006	48.082	-0.001	-0.001	0.000	0.000	0.000
163	A	194	GLY	0	0.020	-0.007	47.062	0.001	0.001	0.000	0.000	0.000
164	A	195	ILE	0	0.030	0.012	47.923	0.001	0.001	0.000	0.000	0.000
165	A	196	THR	0	-0.005	-0.003	50.644	0.001	0.001	0.000	0.000	0.000
166	A	197	GLN	0	-0.018	-0.001	45.582	0.002	0.002	0.000	0.000	0.000
167	A	198	LEU	0	0.049	0.019	45.769	0.001	0.001	0.000	0.000	0.000
168	A	199	VAL	0	0.002	0.000	48.309	0.002	0.002	0.000	0.000	0.000
169	A	200	ASN	0	-0.027	-0.027	48.277	0.002	0.002	0.000	0.000	0.000
170	A	201	LEU	0	-0.048	-0.020	43.665	0.001	0.001	0.000	0.000	0.000
171	A	202	LEU	0	-0.019	0.009	47.412	0.001	0.001	0.000	0.000	0.000
172	A	203	GLU	-1	-0.812	-0.887	49.857	-0.012	-0.012	0.000	0.000	0.000
173	A	204	LEU	0	0.035	0.026	48.795	0.000	0.000	0.000	0.000	0.000
174	A	205	PRO	0	-0.003	-0.009	45.636	-0.001	-0.001	0.000	0.000	0.000
175	A	206	SER	0	-0.028	-0.032	47.871	0.001	0.001	0.000	0.000	0.000
176	A	207	ASN	0	-0.066	-0.023	47.745	-0.001	-0.001	0.000	0.000	0.000
177	A	208	TYR	0	-0.014	-0.014	48.072	0.001	0.001	0.000	0.000	0.000
178	A	209	ASP	-1	-0.818	-0.872	47.633	0.008	0.008	0.000	0.000	0.000
179	A	210	ASP	-1	-0.872	-0.952	48.797	0.004	0.004	0.000	0.000	0.000
180	A	211	SER	0	-0.124	-0.070	46.974	0.001	0.001	0.000	0.000	0.000
181	A	212	GLN	0	-0.085	-0.052	42.995	0.000	0.000	0.000	0.000	0.000
182	A	213	PRO	0	0.018	0.017	43.702	-0.001	-0.001	0.000	0.000	0.000
183	A	214	LEU	0	-0.042	-0.011	45.230	-0.001	-0.001	0.000	0.000	0.000
184	A	215	TYR	0	0.028	0.006	41.190	-0.001	-0.001	0.000	0.000	0.000
185	A	216	THR	0	0.023	-0.016	41.898	-0.001	-0.001	0.000	0.000	0.000
186	A	217	GLN	0	-0.012	-0.003	44.207	-0.001	-0.001	0.000	0.000	0.000
187	A	218	LEU	0	0.013	0.003	47.452	-0.001	-0.001	0.000	0.000	0.000
188	A	219	GLU	-1	-0.880	-0.943	41.578	-0.012	-0.012	0.000	0.000	0.000
189	A	220	ALA	0	-0.036	-0.016	46.237	-0.001	-0.001	0.000	0.000	0.000
190	A	221	ILE	0	-0.018	-0.006	48.023	-0.001	-0.001	0.000	0.000	0.000
191	A	222	TYR	0	0.044	0.020	47.881	0.000	0.000	0.000	0.000	0.000
192	A	223	HIS	0	-0.023	-0.025	43.237	-0.002	-0.002	0.000	0.000	0.000
193	A	224	LEU	0	-0.031	-0.026	48.260	-0.002	-0.002	0.000	0.000	0.000
194	A	225	GLU	-1	-0.837	-0.912	51.685	-0.008	-0.008	0.000	0.000	0.000
195	A	226	ASP	-1	-0.783	-0.871	48.448	-0.014	-0.014	0.000	0.000	0.000
196	A	227	PHE	0	-0.072	-0.023	50.231	-0.001	-0.001	0.000	0.000	0.000
197	A	228	ILE	0	-0.019	-0.017	52.121	-0.001	-0.001	0.000	0.000	0.000
198	A	229	LEU	0	-0.004	0.004	55.006	0.000	0.000	0.000	0.000	0.000
199	A	230	ASN	0	-0.078	-0.056	54.709	-0.002	-0.002	0.000	0.000	0.000
200	A	231	ASP	-1	-0.925	-0.962	53.517	-0.014	-0.014	0.000	0.000	0.000
201	A	232	GLY	0	-0.017	-0.007	55.644	0.001	0.001	0.000	0.000	0.000
202	A	233	ASP	-1	-0.926	-0.947	58.329	-0.011	-0.011	0.000	0.000	0.000
203	A	234	GLU	-1	-0.854	-0.929	58.935	-0.011	-0.011	0.000	0.000	0.000
204	A	235	ILE	0	-0.010	0.007	57.512	0.000	0.000	0.000	0.000	0.000
205	A	236	PRO	0	0.049	0.011	60.263	0.000	0.000	0.000	0.000	0.000
206	A	237	GLU	-1	-0.825	-0.919	58.381	-0.021	-0.021	0.000	0.000	0.000
207	A	238	PHE	0	-0.012	-0.017	55.101	-0.001	-0.001	0.000	0.000	0.000
208	A	239	LEU	0	0.037	0.035	57.890	0.000	0.000	0.000	0.000	0.000
209	A	240	GLU	-1	-0.804	-0.909	60.159	-0.012	-0.012	0.000	0.000	0.000
210	A	241	ALA	0	-0.039	-0.007	56.835	0.000	0.000	0.000	0.000	0.000
211	A	242	VAL	0	0.039	0.026	54.734	0.000	0.000	0.000	0.000	0.000
212	A	243	LYS	1	0.838	0.950	57.253	0.012	0.012	0.000	0.000	0.000
213	A	244	ASN	0	-0.118	-0.052	60.327	0.001	0.001	0.000	0.000	0.000
214	A	245	SER	0	-0.027	-0.033	55.896	-0.001	-0.001	0.000	0.000	0.000
215	A	246	ASN	0	-0.021	-0.018	54.684	0.001	0.001	0.000	0.000	0.000
216	A	247	SER	0	0.004	0.000	55.865	0.001	0.001	0.000	0.000	0.000
217	A	248	ILE	0	0.055	0.022	56.846	0.001	0.001	0.000	0.000	0.000
218	A	249	LYS	1	0.769	0.881	55.105	0.013	0.013	0.000	0.000	0.000
219	A	250	ASN	0	-0.004	-0.027	53.364	0.001	0.001	0.000	0.000	0.000
220	A	251	LEU	0	0.048	0.033	54.770	0.001	0.001	0.000	0.000	0.000
221	A	252	LYS	1	0.906	0.954	57.163	0.008	0.008	0.000	0.000	0.000
222	A	253	THR	0	-0.049	-0.015	55.861	0.001	0.001	0.000	0.000	0.000
223	A	254	LEU	0	0.038	0.008	51.667	0.001	0.001	0.000	0.000	0.000
224	A	255	GLN	0	-0.021	-0.005	55.297	0.001	0.001	0.000	0.000	0.000
225	A	256	GLN	0	-0.120	-0.064	57.784	0.001	0.001	0.000	0.000	0.000
226	A	257	CYS	0	0.007	0.030	53.274	0.000	0.000	0.000	0.000	0.000
227	A	258	PRO	0	-0.006	0.005	53.229	0.000	0.000	0.000	0.000	0.000
228	A	259	GLU	-1	-0.849	-0.941	48.443	0.003	0.003	0.000	0.000	0.000
229	A	260	GLN	0	-0.030	-0.021	53.181	-0.001	-0.001	0.000	0.000	0.000
230	A	261	ASP	-1	-0.900	-0.948	51.020	0.003	0.003	0.000	0.000	0.000
231	A	262	LEU	0	0.036	0.021	50.018	-0.001	-0.001	0.000	0.000	0.000
232	A	263	ALA	0	-0.014	0.014	52.567	-0.001	-0.001	0.000	0.000	0.000
233	A	264	GLU	-1	-0.837	-0.928	56.277	-0.001	-0.001	0.000	0.000	0.000
234	A	265	ALA	0	0.012	0.012	53.393	-0.001	-0.001	0.000	0.000	0.000
235	A	266	SER	0	-0.044	-0.049	54.759	-0.001	-0.001	0.000	0.000	0.000
236	A	267	ASN	0	-0.043	-0.029	56.533	-0.001	-0.001	0.000	0.000	0.000
237	A	268	VAL	0	-0.009	-0.001	57.805	-0.001	-0.001	0.000	0.000	0.000
238	A	269	LEU	0	0.014	0.012	54.377	-0.001	-0.001	0.000	0.000	0.000
239	A	270	LEU	0	-0.036	-0.025	58.183	-0.001	-0.001	0.000	0.000	0.000
240	A	271	LEU	0	-0.035	-0.021	60.733	0.000	0.000	0.000	0.000	0.000
241	A	272	ARG	1	0.786	0.889	58.042	0.008	0.008	0.000	0.000	0.000
242	A	273	LEU	0	-0.032	-0.012	57.739	-0.001	-0.001	0.000	0.000	0.000
243	A	274	THR	0	-0.088	-0.044	62.327	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:LEU)