FMO DATABASE

FMODB ID: 17ZKZ

Calculation Name: 2FUK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FUK

Chain ID: A

ChEMBL ID:

UniProt ID: B0RM26

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:

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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2589080.446667
FMO2-HF: Nuclear repulsion	2506607.960116
FMO2-HF: Total energy	-82472.486551
FMO2-MP2: Total energy	-82716.727808

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-29.987	-30.846	11.738	-5.749	-5.129	-0.067

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.045

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	5	LEU	0	0.015	0.004	3.906	0.707	1.662	-0.009	-0.429	-0.516	0.002
4	A	6	PHE	0	0.027	-0.001	6.545	0.002	0.002	0.000	0.000	0.000	0.000
5	A	7	PRO	0	-0.049	-0.005	9.268	0.049	0.049	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.010	-0.026	12.295	0.042	0.042	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.881	-0.934	15.568	-0.101	-0.101	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.036	-0.027	15.906	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.026	-0.006	13.829	0.002	0.002	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.029	-0.018	13.266	0.002	0.002	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.028	-0.010	7.012	0.005	0.005	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.007	-0.007	7.096	0.223	0.223	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.004	0.004	4.279	-0.520	-0.423	-0.001	-0.023	-0.073	0.000
14	A	16	ASP	-1	-0.885	-0.930	1.773	-29.964	-32.015	11.750	-5.281	-4.418	-0.069
15	A	17	GLY	0	0.040	0.019	5.024	1.202	1.226	-0.001	-0.005	-0.018	0.000
16	A	18	PRO	0	-0.020	-0.013	8.651	-0.266	-0.266	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.046	-0.017	11.152	0.106	0.106	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.010	-0.005	8.835	0.132	0.132	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.025	-0.019	7.069	-0.075	-0.075	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.044	0.034	8.195	0.533	0.533	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.754	-0.832	9.212	-1.140	-1.140	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.008	-0.025	9.338	0.149	0.149	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.023	-0.014	11.831	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	26	VAL	0	0.024	0.012	11.904	0.030	0.030	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.808	-0.872	15.197	-0.285	-0.285	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.033	0.018	17.232	0.018	0.018	0.000	0.000	0.000	0.000
27	A	29	PRO	0	-0.015	-0.005	19.791	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.871	-0.923	22.886	-0.121	-0.121	0.000	0.000	0.000	0.000
29	A	31	PRO	0	0.004	-0.012	26.062	0.010	0.010	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.956	-0.972	27.934	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.057	-0.010	28.106	0.004	0.004	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.037	-0.022	28.045	0.003	0.003	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.005	0.000	22.247	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	36	GLN	0	-0.013	-0.014	23.561	0.011	0.011	0.000	0.000	0.000	0.000
35	A	37	PRO	0	-0.003	0.009	21.178	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.011	-0.010	20.318	0.003	0.003	0.000	0.000	0.000	0.000
37	A	39	THR	0	0.006	0.003	14.368	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.018	-0.005	17.730	0.005	0.005	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.019	0.014	14.334	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.059	-0.028	17.909	0.017	0.017	0.000	0.000	0.000	0.000
41	A	43	CYS	0	-0.005	0.012	19.404	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	44	HIS	0	-0.031	-0.016	18.983	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.036	-0.019	22.459	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.063	0.026	24.004	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.035	0.006	20.738	0.016	0.016	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.021	-0.013	23.453	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.866	-0.916	26.562	-0.235	-0.235	0.000	0.000	0.000	0.000
48	A	50	GLY	0	-0.036	-0.006	26.562	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.054	-0.021	24.101	0.016	0.016	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.049	0.014	20.174	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	53	MET	0	0.010	0.005	14.207	0.074	0.074	0.000	0.000	0.000	0.000
52	A	54	HIS	0	0.014	0.010	18.735	0.058	0.058	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.031	-0.012	22.303	0.046	0.046	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.975	0.971	25.189	0.200	0.200	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.025	0.026	27.950	0.011	0.011	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.020	0.024	21.356	0.012	0.012	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.008	-0.009	22.451	0.013	0.013	0.000	0.000	0.000	0.000
58	A	60	MET	0	-0.069	-0.021	24.447	0.011	0.011	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.027	0.006	25.680	0.014	0.014	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.037	0.021	21.908	0.010	0.010	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.942	0.965	23.757	0.158	0.158	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.024	-0.021	26.278	0.013	0.013	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.028	0.017	23.185	0.013	0.013	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.830	0.906	22.329	0.157	0.157	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.805	-0.892	24.698	-0.093	-0.093	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.090	-0.038	27.110	0.010	0.010	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.025	0.026	25.474	0.009	0.009	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.030	-0.017	21.208	0.007	0.007	0.000	0.000	0.000	0.000
69	A	71	THR	0	0.032	0.022	16.304	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.051	-0.022	18.530	0.004	0.004	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.017	0.015	13.024	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.735	0.831	15.794	0.356	0.356	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.034	0.009	13.035	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	76	ASN	0	-0.015	-0.021	14.264	0.161	0.161	0.000	0.000	0.000	0.000
75	A	77	PHE	0	0.042	0.017	14.560	-0.093	-0.093	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.846	0.906	14.649	0.667	0.667	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.129	-0.058	16.107	0.137	0.137	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.028	0.000	17.308	0.068	0.068	0.000	0.000	0.000	0.000
79	A	81	GLY	0	-0.038	-0.025	16.737	-0.064	-0.064	0.000	0.000	0.000	0.000
80	A	82	THR	0	-0.093	-0.093	13.828	0.082	0.082	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.033	-0.013	12.474	-0.216	-0.216	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.010	0.010	11.757	0.160	0.160	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.040	0.014	13.552	0.050	0.050	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.029	-0.030	16.086	0.045	0.045	0.000	0.000	0.000	0.000
85	A	87	PHE	0	-0.016	-0.010	19.503	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.863	-0.935	19.688	-0.442	-0.442	0.000	0.000	0.000	0.000
87	A	89	HIS	0	-0.017	-0.014	22.110	0.030	0.030	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.055	0.006	22.850	0.032	0.032	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.923	-0.933	22.034	-0.274	-0.274	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.018	-0.005	18.313	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.786	-0.911	17.017	-0.507	-0.507	0.000	0.000	0.000	0.000
92	A	94	GLN	0	-0.009	-0.024	17.865	0.012	0.012	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.832	-0.892	15.200	-0.521	-0.521	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.801	-0.892	13.056	-0.898	-0.898	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.026	-0.018	13.139	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.782	0.869	12.776	0.437	0.437	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.031	0.027	9.454	0.075	0.075	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.007	-0.004	9.499	0.187	0.187	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.010	-0.007	10.969	0.122	0.122	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.888	-0.930	10.255	-0.131	-0.131	0.000	0.000	0.000	0.000
101	A	103	TRP	0	-0.032	-0.019	4.553	-0.245	-0.129	-0.001	-0.011	-0.104	0.000
102	A	104	VAL	0	0.012	-0.009	7.866	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.851	0.911	10.858	0.049	0.049	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.035	-0.008	7.315	0.013	0.013	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.040	-0.021	6.598	-0.155	-0.155	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.784	0.877	9.514	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.033	0.018	12.160	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.082	-0.050	14.794	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.834	-0.864	16.800	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.040	-0.039	18.127	0.003	0.003	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.027	0.021	15.760	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	114	TRP	0	-0.027	-0.033	18.608	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.028	0.006	17.835	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.018	0.004	21.350	0.016	0.016	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.058	0.033	22.264	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	118	PHE	0	-0.054	-0.024	24.357	0.021	0.021	0.000	0.000	0.000	0.000
117	A	119	SER	0	-0.019	-0.020	26.300	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	120	PHE	0	0.016	0.022	21.913	0.012	0.012	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.079	0.040	22.888	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.073	-0.014	23.665	0.005	0.005	0.000	0.000	0.000	0.000
121	A	123	TYR	0	0.002	-0.005	26.211	0.015	0.015	0.000	0.000	0.000	0.000
122	A	124	VAL	0	0.008	0.019	20.318	0.009	0.009	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.015	-0.044	21.744	0.010	0.010	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.046	-0.017	22.716	0.015	0.015	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.829	0.900	24.889	0.184	0.184	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.036	0.014	19.923	0.009	0.009	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.033	-0.014	21.592	0.014	0.014	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.011	0.006	23.167	0.015	0.015	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.003	0.008	20.371	0.013	0.013	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.029	-0.008	16.310	0.002	0.002	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.906	-0.934	19.226	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	134	PRO	0	-0.056	-0.017	20.964	0.012	0.012	0.000	0.000	0.000	0.000
133	A	135	GLN	0	0.042	0.032	21.866	0.004	0.004	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.038	-0.019	23.869	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.028	0.018	23.982	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.009	-0.012	25.598	0.009	0.009	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.013	0.006	26.530	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	140	ILE	0	0.009	0.005	27.771	0.011	0.011	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.013	-0.005	29.928	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	142	PRO	0	0.034	0.022	30.688	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.008	0.010	29.878	0.009	0.009	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.060	0.026	32.968	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.009	0.000	35.657	0.001	0.001	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.820	0.906	33.531	0.149	0.149	0.000	0.000	0.000	0.000
145	A	147	TRP	0	0.017	0.010	28.119	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.779	-0.860	31.072	-0.132	-0.132	0.000	0.000	0.000	0.000
147	A	149	PHE	0	-0.024	-0.023	29.989	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.063	-0.042	32.347	0.010	0.010	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.865	-0.930	31.521	-0.112	-0.112	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.005	0.006	27.725	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	153	GLN	0	-0.064	-0.042	28.071	0.014	0.014	0.000	0.000	0.000	0.000
152	A	154	PRO	0	0.007	0.012	27.262	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	PRO	0	0.001	0.010	25.889	0.009	0.009	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.048	0.002	28.426	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.080	-0.024	28.710	0.001	0.001	0.000	0.000	0.000	0.000
156	A	158	TRP	0	0.056	0.017	28.756	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.046	-0.022	29.985	0.006	0.006	0.000	0.000	0.000	0.000
158	A	160	VAL	0	0.012	0.011	30.694	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.017	-0.014	32.022	0.007	0.007	0.000	0.000	0.000	0.000
160	A	162	GLN	0	0.024	-0.002	33.860	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	163	GLY	0	-0.011	0.008	36.565	0.006	0.006	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.756	-0.860	38.626	-0.090	-0.090	0.000	0.000	0.000	0.000
163	A	165	ALA	0	-0.018	-0.006	41.254	0.003	0.003	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.789	-0.883	36.050	-0.149	-0.149	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.919	-0.954	39.311	-0.111	-0.111	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.102	-0.049	33.950	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.080	-0.036	33.541	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.817	-0.903	36.934	-0.098	-0.098	0.000	0.000	0.000	0.000
169	A	171	PRO	0	-0.013	-0.015	39.691	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	GLN	0	-0.033	-0.028	40.725	0.002	0.002	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.033	0.020	40.001	0.002	0.002	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.063	-0.033	36.291	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	TYR	0	-0.072	-0.080	38.665	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.807	-0.890	41.460	-0.081	-0.081	0.000	0.000	0.000	0.000
175	A	177	TRP	0	-0.008	-0.001	32.594	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.024	-0.015	35.332	0.003	0.003	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.957	-0.975	39.093	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.096	-0.057	40.319	0.004	0.004	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.047	-0.012	35.429	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.927	-0.968	38.725	-0.054	-0.054	0.000	0.000	0.000	0.000
181	A	183	GLN	0	-0.098	-0.060	35.635	0.007	0.007	0.000	0.000	0.000	0.000
182	A	184	GLN	0	-0.012	0.008	35.894	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	185	PRO	0	-0.002	0.021	33.359	0.004	0.004	0.000	0.000	0.000	0.000
184	A	186	THR	0	-0.020	-0.011	34.475	0.004	0.004	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.018	0.011	35.171	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	188	VAL	0	-0.047	-0.028	36.380	0.005	0.005	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.910	0.944	37.953	0.075	0.075	0.000	0.000	0.000	0.000
188	A	190	MET	0	-0.049	-0.019	36.598	0.002	0.002	0.000	0.000	0.000	0.000
189	A	191	PRO	0	0.075	0.034	40.511	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.915	-0.953	42.747	-0.082	-0.082	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.066	-0.040	37.594	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	194	SER	0	0.028	0.011	38.294	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	HIS	1	0.845	0.907	31.334	0.167	0.167	0.000	0.000	0.000	0.000
194	A	196	PHE	0	0.021	-0.001	30.046	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	197	PHE	0	0.033	0.004	32.281	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	198	HIS	0	0.035	0.017	35.268	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.855	0.916	37.060	0.122	0.122	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.940	0.981	37.139	0.096	0.096	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.005	0.006	30.859	0.001	0.001	0.000	0.000	0.000	0.000
200	A	202	ILE	0	-0.005	0.005	33.578	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.803	-0.905	35.970	-0.090	-0.090	0.000	0.000	0.000	0.000
202	A	204	LEU	0	0.005	0.006	30.608	0.003	0.003	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.821	0.906	30.782	0.098	0.098	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.027	0.014	32.858	0.004	0.004	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.004	-0.007	35.069	0.005	0.005	0.000	0.000	0.000	0.000
206	A	208	LEU	0	0.001	0.003	28.694	0.003	0.003	0.000	0.000	0.000	0.000
207	A	209	GLN	0	-0.028	-0.028	30.308	0.009	0.009	0.000	0.000	0.000	0.000
208	A	210	HIS	0	-0.045	-0.014	32.557	0.008	0.008	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.017	0.004	33.784	0.005	0.005	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.042	0.026	28.352	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.865	0.943	30.985	0.066	0.066	0.000	0.000	0.000	0.000
212	A	214	ARG	1	0.907	0.933	32.999	0.042	0.042	0.000	0.000	0.000	0.000
213	A	215	TRP	0	0.011	-0.002	29.420	0.004	0.004	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.007	0.015	27.466	0.000	0.000	0.000	0.000	0.000	0.000
215	A	217	PRO	0	-0.018	0.005	24.890	0.005	0.005	0.000	0.000	0.000	0.000
216	A	218	ALA	0	0.014	0.014	27.320	0.009	0.009	0.000	0.000	0.000	0.000
217	A	219	THR	0	-0.020	-0.008	29.076	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	220	PRO	0	0.002	0.012	31.324	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)