FMO DATABASE

FMODB ID: 22KGR

Calculation Name: 4UV2-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UV2

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEA2

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2644626.823776
FMO2-HF: Nuclear repulsion	2554055.197741
FMO2-HF: Total energy	-90571.626036
FMO2-MP2: Total energy	-90837.237339

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:17:ACE )

Summations of interaction energy for fragment #1(A:17:ACE )

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.
-0.067	0.893	-0.004	-0.382	-0.573	0

Interaction energy analysis for fragmet #1(A:17:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.010

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].
3	A	19	GLN	0	-0.065	-0.035	3.816	1.196	1.951	-0.006	-0.331	-0.417
4	A	20	SER	0	0.024	0.011	7.131	0.177	0.177	0.000	0.000	0.000
5	A	21	TYR	0	0.039	0.038	4.469	0.323	0.430	0.000	-0.013	-0.094
6	A	22	LYS	1	0.964	0.981	3.777	-1.097	-0.975	0.002	-0.027	-0.097
7	A	23	ASP	-1	-0.701	-0.822	7.867	-0.279	-0.279	0.000	0.000	0.000
8	A	24	LEU	0	-0.007	-0.006	9.746	0.061	0.061	0.000	0.000	0.000
9	A	25	THR	0	-0.047	-0.036	8.648	0.071	0.071	0.000	0.000	0.000
10	A	26	HIS	0	-0.132	-0.065	10.019	0.071	0.071	0.000	0.000	0.000
11	A	27	LEU	0	0.003	0.011	13.836	-0.023	-0.023	0.000	0.000	0.000
12	A	28	PRO	0	0.021	0.018	16.510	0.024	0.024	0.000	0.000	0.000
13	A	29	ALA	0	0.002	-0.005	20.112	-0.004	-0.004	0.000	0.000	0.000
14	A	30	PRO	0	0.029	0.017	21.179	-0.005	-0.005	0.000	0.000	0.000
15	A	31	THR	0	-0.029	-0.011	24.322	0.010	0.010	0.000	0.000	0.000
16	A	32	GLY	0	0.027	0.008	26.276	0.006	0.006	0.000	0.000	0.000
17	A	33	LYS	1	0.854	0.947	18.909	-0.073	-0.073	0.000	0.000	0.000
18	A	34	ILE	0	0.030	0.019	23.503	-0.001	-0.001	0.000	0.000	0.000
19	A	35	PHE	0	-0.027	-0.017	24.023	0.002	0.002	0.000	0.000	0.000
20	A	36	VAL	0	0.030	0.018	22.098	-0.005	-0.005	0.000	0.000	0.000
21	A	37	SER	0	-0.029	-0.011	24.594	0.004	0.004	0.000	0.000	0.000
22	A	38	VAL	0	0.022	0.011	20.655	-0.006	-0.006	0.000	0.000	0.000
23	A	39	TYR	0	-0.004	-0.002	23.813	0.009	0.009	0.000	0.000	0.000
24	A	40	ASN	0	-0.010	-0.025	23.162	-0.002	-0.002	0.000	0.000	0.000
25	A	41	ILE	0	0.004	0.012	17.883	-0.003	-0.003	0.000	0.000	0.000
26	A	42	GLN	0	-0.027	-0.012	21.971	0.003	0.003	0.000	0.000	0.000
27	A	43	ASP	-1	-0.778	-0.868	22.277	-0.138	-0.138	0.000	0.000	0.000
28	A	44	GLU	-1	-0.939	-0.981	23.470	-0.076	-0.076	0.000	0.000	0.000
29	A	45	THR	0	-0.024	-0.007	22.382	0.002	0.002	0.000	0.000	0.000
30	A	46	GLY	0	0.007	0.008	25.669	0.005	0.005	0.000	0.000	0.000
31	A	47	GLN	0	-0.077	-0.038	24.489	0.005	0.005	0.000	0.000	0.000
32	A	48	PHE	0	0.023	0.004	24.889	-0.003	-0.003	0.000	0.000	0.000
33	A	49	LYS	1	0.905	0.962	19.115	0.124	0.124	0.000	0.000	0.000
34	A	50	PRO	0	0.042	0.027	24.935	0.009	0.009	0.000	0.000	0.000
35	A	51	TYR	0	0.026	0.035	27.576	0.002	0.002	0.000	0.000	0.000
36	A	52	PRO	0	-0.031	-0.032	27.213	-0.005	-0.005	0.000	0.000	0.000
37	A	53	ALA	0	-0.014	-0.013	25.515	0.005	0.005	0.000	0.000	0.000
38	A	54	SER	0	0.017	0.008	27.199	0.004	0.004	0.000	0.000	0.000
39	A	55	ASN	0	0.029	-0.002	28.216	-0.003	-0.003	0.000	0.000	0.000
40	A	56	PHE	0	0.002	0.004	28.875	-0.003	-0.003	0.000	0.000	0.000
41	A	57	SER	0	-0.062	-0.030	23.797	0.000	0.000	0.000	0.000	0.000
42	A	58	THR	0	0.037	0.016	21.352	0.000	0.000	0.000	0.000	0.000
43	A	59	ALA	0	-0.039	-0.023	21.724	-0.005	-0.005	0.000	0.000	0.000
44	A	60	VAL	0	0.042	0.029	17.468	-0.027	-0.027	0.000	0.000	0.000
45	A	61	PRO	0	0.004	0.014	14.637	0.028	0.028	0.000	0.000	0.000
46	A	62	GLN	0	-0.041	-0.047	17.824	0.005	0.005	0.000	0.000	0.000
47	A	63	SER	0	0.002	-0.010	15.263	0.006	0.006	0.000	0.000	0.000
48	A	64	ALA	0	0.073	0.038	15.907	0.002	0.002	0.000	0.000	0.000
49	A	65	THR	0	0.056	0.022	16.433	-0.004	-0.004	0.000	0.000	0.000
50	A	66	ALA	0	0.037	0.019	16.138	0.009	0.009	0.000	0.000	0.000
51	A	67	MET	0	-0.010	0.006	11.694	0.005	0.005	0.000	0.000	0.000
52	A	68	LEU	0	0.053	0.034	13.145	-0.001	-0.001	0.000	0.000	0.000
53	A	69	VAL	0	0.001	0.004	15.753	0.014	0.014	0.000	0.000	0.000
54	A	70	THR	0	-0.032	-0.024	10.759	0.030	0.030	0.000	0.000	0.000
55	A	71	ALA	0	0.040	0.026	11.855	0.025	0.025	0.000	0.000	0.000
56	A	72	LEU	0	0.002	-0.005	12.799	0.010	0.010	0.000	0.000	0.000
57	A	73	LYS	1	0.924	0.968	15.297	-0.079	-0.079	0.000	0.000	0.000
58	A	74	ASP	-1	-0.867	-0.937	9.804	0.234	0.234	0.000	0.000	0.000
59	A	75	SER	0	-0.027	-0.017	12.831	0.013	0.013	0.000	0.000	0.000
60	A	76	ARG	1	0.840	0.903	14.689	-0.101	-0.101	0.000	0.000	0.000
61	A	77	TRP	0	0.031	0.009	17.299	-0.002	-0.002	0.000	0.000	0.000
62	A	78	PHE	0	0.001	0.023	18.621	-0.003	-0.003	0.000	0.000	0.000
63	A	79	ILE	0	-0.079	-0.040	20.141	0.017	0.017	0.000	0.000	0.000
64	A	80	PRO	0	0.018	0.014	19.190	-0.007	-0.007	0.000	0.000	0.000
65	A	81	LEU	0	-0.085	-0.037	22.152	0.010	0.010	0.000	0.000	0.000
66	A	82	GLU	-1	-0.805	-0.910	23.652	0.007	0.007	0.000	0.000	0.000
67	A	83	ARG	1	0.848	0.914	25.508	-0.002	-0.002	0.000	0.000	0.000
68	A	84	GLN	0	0.069	0.049	22.857	0.002	0.002	0.000	0.000	0.000
69	A	85	GLY	0	-0.004	0.004	26.712	-0.001	-0.001	0.000	0.000	0.000
70	A	86	LEU	0	-0.006	-0.009	28.430	0.005	0.005	0.000	0.000	0.000
71	A	87	GLN	0	0.017	0.005	31.110	0.001	0.001	0.000	0.000	0.000
72	A	88	ASN	0	0.035	0.007	29.233	0.001	0.001	0.000	0.000	0.000
73	A	89	LEU	0	0.060	0.029	29.367	0.003	0.003	0.000	0.000	0.000
74	A	90	LEU	0	-0.047	-0.025	32.159	0.002	0.002	0.000	0.000	0.000
75	A	91	ASN	0	-0.009	-0.012	35.471	-0.001	-0.001	0.000	0.000	0.000
76	A	92	GLU	-1	-0.849	-0.922	32.216	0.031	0.031	0.000	0.000	0.000
77	A	93	ARG	1	0.864	0.933	34.364	-0.019	-0.019	0.000	0.000	0.000
78	A	94	LYS	1	0.883	0.947	37.145	-0.010	-0.010	0.000	0.000	0.000
79	A	95	ILE	0	0.055	0.027	37.152	0.000	0.000	0.000	0.000	0.000
80	A	96	ILE	0	0.001	0.010	35.165	0.000	0.000	0.000	0.000	0.000
81	A	97	ARG	1	0.918	0.940	39.311	-0.016	-0.016	0.000	0.000	0.000
82	A	98	ALA	0	0.036	0.025	42.648	0.000	0.000	0.000	0.000	0.000
83	A	99	ALA	0	-0.018	0.004	41.867	0.000	0.000	0.000	0.000	0.000
84	A	100	GLN	0	-0.053	-0.037	40.763	0.003	0.003	0.000	0.000	0.000
85	A	101	GLU	-1	-0.953	-0.965	45.069	0.015	0.015	0.000	0.000	0.000
86	A	102	ASN	0	0.008	-0.002	47.753	-0.001	-0.001	0.000	0.000	0.000
87	A	103	GLY	0	-0.038	-0.009	48.742	0.000	0.000	0.000	0.000	0.000
88	A	104	THR	0	-0.015	-0.010	49.116	0.001	0.001	0.000	0.000	0.000
89	A	105	VAL	0	-0.024	0.010	42.776	0.001	0.001	0.000	0.000	0.000
90	A	106	ALA	0	0.040	0.009	43.708	0.000	0.000	0.000	0.000	0.000
91	A	107	ILE	0	0.034	0.011	43.130	0.001	0.001	0.000	0.000	0.000
92	A	108	ASN	0	-0.049	-0.024	40.459	0.001	0.001	0.000	0.000	0.000
93	A	109	ASN	0	0.030	0.007	38.965	0.004	0.004	0.000	0.000	0.000
94	A	110	ARG	1	0.897	0.968	39.600	-0.031	-0.031	0.000	0.000	0.000
95	A	111	ILE	0	0.025	0.002	35.309	0.002	0.002	0.000	0.000	0.000
96	A	112	PRO	0	-0.019	-0.010	36.609	-0.003	-0.003	0.000	0.000	0.000
97	A	113	LEU	0	-0.014	-0.002	36.212	0.001	0.001	0.000	0.000	0.000
98	A	114	GLN	0	0.031	0.025	33.719	-0.003	-0.003	0.000	0.000	0.000
99	A	115	SER	0	0.004	-0.012	36.942	-0.001	-0.001	0.000	0.000	0.000
100	A	116	LEU	0	-0.039	-0.024	31.742	0.002	0.002	0.000	0.000	0.000
101	A	117	THR	0	0.047	0.026	29.641	-0.001	-0.001	0.000	0.000	0.000
102	A	118	ALA	0	-0.006	0.001	31.245	-0.002	-0.002	0.000	0.000	0.000
103	A	119	ALA	0	0.005	-0.018	28.786	0.002	0.002	0.000	0.000	0.000
104	A	120	ASN	0	0.032	0.021	30.717	-0.002	-0.002	0.000	0.000	0.000
105	A	121	ILE	0	0.027	0.042	25.525	-0.003	-0.003	0.000	0.000	0.000
106	A	122	MET	0	-0.015	-0.012	27.095	0.006	0.006	0.000	0.000	0.000
107	A	123	VAL	0	-0.018	-0.007	21.285	-0.004	-0.004	0.000	0.000	0.000
108	A	124	GLU	-1	-0.891	-0.949	24.011	-0.049	-0.049	0.000	0.000	0.000
109	A	125	GLY	0	0.017	-0.011	22.146	-0.009	-0.009	0.000	0.000	0.000
110	A	126	SER	0	-0.009	0.012	22.831	0.010	0.010	0.000	0.000	0.000
111	A	127	ILE	0	-0.024	-0.009	18.577	-0.016	-0.016	0.000	0.000	0.000
112	A	128	ILE	0	0.037	0.009	21.556	0.011	0.011	0.000	0.000	0.000
113	A	129	GLY	0	0.000	-0.007	22.344	0.012	0.012	0.000	0.000	0.000
114	A	130	TYR	0	-0.049	-0.042	17.524	-0.010	-0.010	0.000	0.000	0.000
115	A	131	GLU	-1	-0.901	-0.936	20.943	-0.170	-0.170	0.000	0.000	0.000
116	A	132	SER	0	-0.019	-0.007	19.109	-0.022	-0.022	0.000	0.000	0.000
117	A	133	ASN	0	-0.010	-0.010	21.125	0.018	0.018	0.000	0.000	0.000
118	A	134	VAL	0	0.022	0.027	21.211	-0.022	-0.022	0.000	0.000	0.000
119	A	135	LYS	1	0.853	0.919	21.895	0.161	0.161	0.000	0.000	0.000
120	A	136	SER	0	0.103	0.042	22.646	-0.003	-0.003	0.000	0.000	0.000
121	A	137	GLY	0	0.035	0.038	24.141	0.006	0.006	0.000	0.000	0.000
122	A	138	GLY	0	-0.031	-0.031	23.776	-0.016	-0.016	0.000	0.000	0.000
123	A	139	VAL	0	0.066	0.018	21.531	0.001	0.001	0.000	0.000	0.000
124	A	140	GLY	0	0.044	0.020	19.620	-0.004	-0.004	0.000	0.000	0.000
125	A	141	ALA	0	0.017	0.005	19.627	-0.011	-0.011	0.000	0.000	0.000
126	A	142	ARG	1	0.961	0.997	21.716	0.156	0.156	0.000	0.000	0.000
127	A	143	TYR	0	-0.060	-0.037	17.887	0.015	0.015	0.000	0.000	0.000
128	A	144	PHE	0	-0.026	-0.004	13.240	-0.019	-0.019	0.000	0.000	0.000
129	A	145	GLY	0	-0.029	0.015	17.596	0.012	0.012	0.000	0.000	0.000
130	A	146	ILE	0	-0.056	-0.012	18.716	0.012	0.012	0.000	0.000	0.000
131	A	147	GLY	0	0.041	0.014	21.620	0.005	0.005	0.000	0.000	0.000
132	A	148	ALA	0	-0.047	-0.050	24.261	-0.010	-0.010	0.000	0.000	0.000
133	A	149	ASP	-1	-0.901	-0.955	26.485	-0.083	-0.083	0.000	0.000	0.000
134	A	150	THR	0	-0.051	-0.001	21.990	-0.005	-0.005	0.000	0.000	0.000
135	A	151	GLN	0	0.024	-0.012	22.563	-0.011	-0.011	0.000	0.000	0.000
136	A	152	TYR	0	-0.085	-0.051	17.683	-0.004	-0.004	0.000	0.000	0.000
137	A	153	GLN	0	-0.017	-0.011	16.342	0.031	0.031	0.000	0.000	0.000
138	A	154	LEU	0	-0.010	-0.008	16.946	-0.044	-0.044	0.000	0.000	0.000
139	A	155	ASP	-1	-0.809	-0.904	14.927	-0.299	-0.299	0.000	0.000	0.000
140	A	156	GLN	0	-0.035	-0.018	16.304	-0.041	-0.041	0.000	0.000	0.000
141	A	157	ILE	0	0.017	0.005	15.418	0.032	0.032	0.000	0.000	0.000
142	A	158	ALA	0	0.011	0.015	18.086	-0.020	-0.020	0.000	0.000	0.000
143	A	159	VAL	0	-0.015	-0.015	16.646	0.015	0.015	0.000	0.000	0.000
144	A	160	ASN	0	-0.022	0.000	19.749	0.009	0.009	0.000	0.000	0.000
145	A	161	LEU	0	-0.039	-0.015	17.494	0.006	0.006	0.000	0.000	0.000
146	A	162	ARG	1	0.865	0.921	22.057	0.084	0.084	0.000	0.000	0.000
147	A	163	VAL	0	0.000	-0.007	24.199	0.004	0.004	0.000	0.000	0.000
148	A	164	VAL	0	0.033	0.013	26.562	0.001	0.001	0.000	0.000	0.000
149	A	165	ASN	0	0.020	0.001	30.099	0.006	0.006	0.000	0.000	0.000
150	A	166	VAL	0	-0.005	-0.002	31.651	0.000	0.000	0.000	0.000	0.000
151	A	167	SER	0	-0.067	-0.026	34.236	0.001	0.001	0.000	0.000	0.000
152	A	168	THR	0	0.014	-0.007	36.591	0.001	0.001	0.000	0.000	0.000
153	A	169	GLY	0	0.003	0.004	35.396	0.000	0.000	0.000	0.000	0.000
154	A	170	GLU	-1	-0.969	-0.970	35.370	-0.035	-0.035	0.000	0.000	0.000
155	A	171	ILE	0	-0.019	-0.026	29.309	0.000	0.000	0.000	0.000	0.000
156	A	172	LEU	0	-0.028	-0.012	29.581	0.000	0.000	0.000	0.000	0.000
157	A	173	SER	0	-0.056	-0.044	25.534	-0.004	-0.004	0.000	0.000	0.000
158	A	174	SER	0	0.008	0.002	25.607	-0.002	-0.002	0.000	0.000	0.000
159	A	175	VAL	0	0.016	0.038	20.359	-0.002	-0.002	0.000	0.000	0.000
160	A	176	ASN	0	-0.006	-0.021	22.005	-0.001	-0.001	0.000	0.000	0.000
161	A	177	THR	0	-0.038	0.000	16.593	-0.002	-0.002	0.000	0.000	0.000
162	A	178	SER	0	0.040	0.017	18.488	-0.001	-0.001	0.000	0.000	0.000
163	A	179	LYS	1	0.862	0.941	11.973	0.591	0.591	0.000	0.000	0.000
164	A	180	THR	0	0.061	0.019	15.435	0.037	0.037	0.000	0.000	0.000
165	A	181	ILE	0	-0.021	-0.016	9.879	-0.052	-0.052	0.000	0.000	0.000
166	A	182	LEU	0	-0.051	0.004	13.882	0.066	0.066	0.000	0.000	0.000
167	A	183	SER	0	0.029	-0.005	12.168	-0.075	-0.075	0.000	0.000	0.000
168	A	184	TYR	0	0.045	0.012	13.476	0.059	0.059	0.000	0.000	0.000
169	A	185	GLU	-1	-0.863	-0.917	13.665	-0.164	-0.164	0.000	0.000	0.000
170	A	186	VAL	0	-0.071	-0.025	12.784	0.020	0.020	0.000	0.000	0.000
171	A	187	GLN	0	-0.014	-0.028	14.084	0.053	0.053	0.000	0.000	0.000
172	A	188	ALA	0	0.033	0.020	14.652	-0.024	-0.024	0.000	0.000	0.000
173	A	189	GLY	0	0.006	0.018	13.162	0.032	0.032	0.000	0.000	0.000
174	A	190	VAL	0	-0.053	-0.025	9.200	0.001	0.001	0.000	0.000	0.000
175	A	191	PHE	0	0.041	-0.002	9.138	-0.014	-0.014	0.000	0.000	0.000
176	A	192	ARG	1	0.911	0.956	8.842	0.118	0.118	0.000	0.000	0.000
177	A	193	PHE	0	-0.006	-0.025	5.498	0.100	0.100	0.000	0.000	0.000
178	A	194	ILE	0	-0.042	-0.017	10.529	-0.058	-0.058	0.000	0.000	0.000
179	A	195	ASP	-1	-0.849	-0.926	10.937	-0.668	-0.668	0.000	0.000	0.000
180	A	196	TYR	0	-0.016	-0.026	12.889	0.061	0.061	0.000	0.000	0.000
181	A	197	NME	0	-0.006	0.026	15.715	0.047	0.047	0.000	0.000	0.000
182	A	203	ACE	0	0.011	-0.003	11.883	0.006	0.006	0.000	0.000	0.000
183	A	204	VAL	0	-0.015	-0.032	11.050	0.027	0.027	0.000	0.000	0.000
184	A	205	GLY	0	-0.031	0.009	7.803	0.003	0.003	0.000	0.000	0.000
185	A	206	TYR	0	0.026	0.012	6.507	0.188	0.188	0.000	0.000	0.000
186	A	207	THR	0	-0.002	-0.002	4.505	-0.643	-0.667	0.000	-0.011	0.035
187	A	208	SER	0	0.020	0.017	5.170	0.258	0.258	0.000	0.000	0.000
188	A	209	ASN	0	0.007	0.012	6.267	0.186	0.186	0.000	0.000	0.000
189	A	210	GLU	-1	-0.900	-0.960	8.027	-0.312	-0.312	0.000	0.000	0.000
190	A	211	PRO	0	0.023	0.019	9.999	-0.112	-0.112	0.000	0.000	0.000
191	A	212	VAL	0	0.058	0.036	11.271	-0.075	-0.075	0.000	0.000	0.000
192	A	213	MET	0	-0.015	-0.009	9.728	0.021	0.021	0.000	0.000	0.000
193	A	214	LEU	0	-0.026	-0.006	5.354	-0.061	-0.061	0.000	0.000	0.000
194	A	215	CYS	0	-0.015	-0.009	8.617	-0.091	-0.091	0.000	0.000	0.000
195	A	216	LEU	0	0.025	0.021	11.772	0.027	0.027	0.000	0.000	0.000
196	A	217	MET	0	0.007	-0.010	7.810	0.004	0.004	0.000	0.000	0.000
197	A	218	SER	0	-0.010	0.013	8.624	0.088	0.088	0.000	0.000	0.000
198	A	219	ALA	0	0.015	-0.002	9.741	0.101	0.101	0.000	0.000	0.000
199	A	220	ILE	0	0.004	0.002	12.699	0.063	0.063	0.000	0.000	0.000
200	A	221	GLU	-1	-0.851	-0.932	7.575	-0.615	-0.615	0.000	0.000	0.000
201	A	222	THR	0	-0.029	-0.028	11.834	0.044	0.044	0.000	0.000	0.000
202	A	223	GLY	0	0.031	0.014	13.752	0.048	0.048	0.000	0.000	0.000
203	A	224	VAL	0	0.018	0.004	14.620	0.037	0.037	0.000	0.000	0.000
204	A	225	ILE	0	-0.013	0.004	12.436	0.031	0.031	0.000	0.000	0.000
205	A	226	PHE	0	-0.021	-0.020	16.622	0.015	0.015	0.000	0.000	0.000
206	A	227	LEU	0	0.011	0.007	19.216	0.019	0.019	0.000	0.000	0.000
207	A	228	ILE	0	-0.020	-0.007	17.228	0.015	0.015	0.000	0.000	0.000
208	A	229	ASN	0	-0.011	-0.027	20.451	0.024	0.024	0.000	0.000	0.000
209	A	230	ASP	-1	-0.800	-0.882	22.293	-0.068	-0.068	0.000	0.000	0.000
210	A	231	GLY	0	0.012	-0.010	24.294	0.008	0.008	0.000	0.000	0.000
211	A	232	ILE	0	-0.037	-0.022	22.764	0.008	0.008	0.000	0.000	0.000
212	A	233	ASP	-1	-0.901	-0.925	26.554	-0.063	-0.063	0.000	0.000	0.000
213	A	234	ARG	1	0.841	0.921	28.630	0.067	0.067	0.000	0.000	0.000
214	A	235	GLY	0	-0.019	0.002	30.201	0.003	0.003	0.000	0.000	0.000
215	A	236	LEU	0	-0.051	-0.021	27.859	0.003	0.003	0.000	0.000	0.000
216	A	237	TRP	0	-0.065	-0.030	23.426	0.008	0.008	0.000	0.000	0.000
217	A	238	ASP	-1	-0.883	-0.941	27.811	-0.014	-0.014	0.000	0.000	0.000
218	A	239	LEU	0	-0.038	-0.026	22.664	0.004	0.004	0.000	0.000	0.000
219	A	240	GLN	0	-0.024	-0.002	25.346	-0.001	-0.001	0.000	0.000	0.000
220	A	241	ASN	0	0.046	0.033	26.584	0.000	0.000	0.000	0.000	0.000
221	A	242	LYS	1	1.010	0.997	27.205	0.009	0.009	0.000	0.000	0.000
222	A	243	ALA	0	-0.004	-0.006	28.888	-0.005	-0.005	0.000	0.000	0.000
223	A	244	GLU	-1	-0.928	-0.977	22.513	0.008	0.008	0.000	0.000	0.000
224	A	245	ARG	1	0.863	0.913	23.777	0.049	0.049	0.000	0.000	0.000
225	A	246	GLN	0	-0.051	-0.035	24.592	-0.012	-0.012	0.000	0.000	0.000
226	A	247	ASN	0	0.066	0.038	18.744	-0.015	-0.015	0.000	0.000	0.000
227	A	248	ASP	-1	-0.849	-0.929	18.343	-0.071	-0.071	0.000	0.000	0.000
228	A	249	ILE	0	-0.028	-0.010	13.696	-0.029	-0.029	0.000	0.000	0.000
229	A	250	LEU	0	0.008	0.006	16.983	-0.025	-0.025	0.000	0.000	0.000
230	A	251	VAL	0	-0.020	-0.007	19.673	-0.009	-0.009	0.000	0.000	0.000
231	A	252	LYS	1	0.822	0.912	12.062	0.373	0.373	0.000	0.000	0.000
232	A	253	TYR	0	-0.029	-0.063	11.653	-0.045	-0.045	0.000	0.000	0.000
233	A	254	ARG	1	0.878	0.947	18.254	0.082	0.082	0.000	0.000	0.000
234	A	255	HIS	0	0.003	-0.010	21.682	0.002	0.002	0.000	0.000	0.000
235	A	256	MET	0	-0.095	-0.026	14.401	-0.012	-0.012	0.000	0.000	0.000
236	A	257	SER	0	-0.026	0.004	20.463	-0.009	-0.009	0.000	0.000	0.000
237	A	258	VAL	0	-0.018	-0.011	23.194	0.018	0.018	0.000	0.000	0.000
238	A	259	NME	0	0.001	0.014	25.802	-0.008	-0.008	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ACE )