FMO DATABASE

FMODB ID: 941G2

Calculation Name: 2C46-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C46

Chain ID: A

ChEMBL ID:

UniProt ID: O60942

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	OptH
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	205
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2532945.613571
FMO2-HF: Nuclear repulsion	2448324.962697
FMO2-HF: Total energy	-84620.650874
FMO2-MP2: Total energy	-84863.026011

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:-5:ASN)

Summations of interaction energy for fragment #1(A:-5: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.
-36.998	-24.383	6.291	-7.49	-11.415	-0.009

Interaction energy analysis for fragmet #1(A:-5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.029

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	TYR	0	0.013	0.042	2.377	-10.732	-6.985	2.206	-2.280	-3.673	0.022
4	A	-2	PHE	0	-0.048	-0.026	2.846	-3.591	-1.832	0.319	-0.499	-1.579	0.002
5	A	-1	GLN	0	-0.006	0.000	3.902	-2.696	-2.485	0.000	-0.090	-0.120	0.000
6	A	0	SER	0	0.003	-0.009	7.524	0.533	0.533	0.000	0.000	0.000	0.000
7	A	1	MET	0	0.021	0.030	9.508	0.486	0.486	0.000	0.000	0.000	0.000
8	A	2	ALA	0	-0.016	0.004	11.935	0.002	0.002	0.000	0.000	0.000	0.000
9	A	3	HIS	0	0.036	0.018	14.291	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	4	ASN	0	-0.017	-0.012	8.927	0.155	0.155	0.000	0.000	0.000	0.000
11	A	5	LYS	1	1.033	1.027	13.038	-0.894	-0.894	0.000	0.000	0.000	0.000
12	A	6	ILE	0	-0.015	-0.005	14.137	0.266	0.266	0.000	0.000	0.000	0.000
13	A	7	PRO	0	-0.026	-0.022	13.844	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	8	PRO	0	0.087	0.053	16.705	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	9	ARG	1	0.936	0.984	20.336	-0.489	-0.489	0.000	0.000	0.000	0.000
16	A	10	TRP	0	-0.024	-0.019	15.078	-0.052	-0.052	0.000	0.000	0.000	0.000
17	A	11	LEU	0	-0.018	-0.023	19.506	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	12	ASN	0	0.055	0.032	21.081	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	13	CYS	0	-0.044	0.029	20.730	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	14	PRO	0	0.048	0.035	21.799	0.014	0.014	0.000	0.000	0.000	0.000
21	A	15	ARG	1	0.850	0.899	19.080	-0.332	-0.332	0.000	0.000	0.000	0.000
22	A	16	ARG	1	0.911	0.966	19.281	-0.162	-0.162	0.000	0.000	0.000	0.000
23	A	17	GLY	0	0.017	0.016	21.378	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	18	GLN	0	-0.040	-0.029	23.948	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	19	PRO	0	-0.004	-0.022	24.753	0.022	0.022	0.000	0.000	0.000	0.000
26	A	20	VAL	0	0.037	0.017	25.536	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	21	ALA	0	0.049	0.024	27.351	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	22	GLY	0	-0.031	-0.012	28.036	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	23	ARG	1	0.853	0.928	25.777	-0.104	-0.104	0.000	0.000	0.000	0.000
30	A	24	PHE	0	0.061	0.016	21.720	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	25	LEU	0	-0.044	-0.011	18.790	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	26	PRO	0	0.021	0.032	19.540	0.052	0.052	0.000	0.000	0.000	0.000
33	A	27	LEU	0	-0.008	-0.025	14.551	-0.062	-0.062	0.000	0.000	0.000	0.000
34	A	28	LYS	1	0.835	0.937	16.669	-0.629	-0.629	0.000	0.000	0.000	0.000
35	A	29	THR	0	-0.042	-0.027	11.027	0.096	0.096	0.000	0.000	0.000	0.000
36	A	30	MET	0	0.013	0.030	10.746	-0.244	-0.244	0.000	0.000	0.000	0.000
37	A	31	LEU	0	-0.003	-0.007	10.387	0.473	0.473	0.000	0.000	0.000	0.000
38	A	32	GLY	0	0.017	-0.011	8.901	-0.392	-0.392	0.000	0.000	0.000	0.000
39	A	33	PRO	0	-0.001	-0.019	9.624	0.061	0.061	0.000	0.000	0.000	0.000
40	A	34	ARG	1	0.882	0.955	8.283	-1.160	-1.160	0.000	0.000	0.000	0.000
41	A	35	TYR	0	-0.013	-0.034	8.422	-0.232	-0.232	0.000	0.000	0.000	0.000
42	A	36	ASP	-1	-0.761	-0.860	13.361	0.373	0.373	0.000	0.000	0.000	0.000
43	A	37	SER	0	-0.045	-0.021	16.316	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	38	GLN	0	-0.016	-0.018	14.697	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	39	VAL	0	-0.038	-0.008	16.064	0.029	0.029	0.000	0.000	0.000	0.000
46	A	40	ALA	0	0.052	0.032	19.054	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	41	GLU	-1	-0.934	-0.981	21.006	0.209	0.209	0.000	0.000	0.000	0.000
48	A	42	GLU	-1	-0.795	-0.899	21.499	0.268	0.268	0.000	0.000	0.000	0.000
49	A	43	ASN	0	-0.030	-0.014	20.885	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	44	ARG	1	0.829	0.937	16.844	-0.243	-0.243	0.000	0.000	0.000	0.000
51	A	45	PHE	0	0.036	-0.011	15.899	-0.095	-0.095	0.000	0.000	0.000	0.000
52	A	46	HIS	1	0.828	0.899	12.180	-0.235	-0.235	0.000	0.000	0.000	0.000
53	A	47	PRO	0	0.107	0.036	8.246	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	48	SER	0	0.017	0.011	11.398	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	49	MET	0	0.000	0.010	13.844	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	50	LEU	0	0.020	0.015	13.377	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	51	SER	0	0.035	0.010	14.495	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	52	ASN	0	-0.039	-0.025	16.258	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	53	TYR	0	0.028	0.012	19.171	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	54	LEU	0	0.008	0.011	16.667	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	55	LYS	1	0.975	0.981	17.322	0.341	0.341	0.000	0.000	0.000	0.000
62	A	56	SER	0	-0.071	-0.024	22.219	0.004	0.004	0.000	0.000	0.000	0.000
63	A	57	LEU	0	-0.023	-0.016	23.924	0.003	0.003	0.000	0.000	0.000	0.000
64	A	58	LYS	1	0.878	0.947	24.974	0.029	0.029	0.000	0.000	0.000	0.000
65	A	59	VAL	0	0.038	0.021	22.908	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	60	LYS	1	0.834	0.926	17.376	0.304	0.304	0.000	0.000	0.000	0.000
67	A	61	MET	0	0.016	0.026	16.068	0.054	0.054	0.000	0.000	0.000	0.000
68	A	62	GLY	0	0.069	0.033	17.477	-0.078	-0.078	0.000	0.000	0.000	0.000
69	A	63	LEU	0	-0.061	-0.030	14.753	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	64	LEU	0	0.012	0.016	10.559	0.024	0.024	0.000	0.000	0.000	0.000
71	A	65	VAL	0	0.000	-0.008	13.045	0.021	0.021	0.000	0.000	0.000	0.000
72	A	66	ASP	-1	-0.768	-0.845	9.147	2.826	2.826	0.000	0.000	0.000	0.000
73	A	67	LEU	0	0.030	0.001	12.454	0.084	0.084	0.000	0.000	0.000	0.000
74	A	68	THR	0	-0.094	-0.048	10.436	0.199	0.199	0.000	0.000	0.000	0.000
75	A	69	ASN	0	0.036	0.008	10.949	0.115	0.115	0.000	0.000	0.000	0.000
76	A	70	THR	0	-0.001	0.005	7.546	0.580	0.580	0.000	0.000	0.000	0.000
77	A	71	SER	0	0.057	0.023	2.835	-2.701	-1.270	0.359	-0.860	-0.930	0.000
78	A	72	ARG	1	0.927	0.969	3.465	2.715	3.321	0.063	-0.208	-0.461	0.000
79	A	73	PHE	0	0.009	0.018	5.884	-0.943	-0.943	0.000	0.000	0.000	0.000
80	A	74	TYR	0	-0.028	-0.053	5.968	-1.154	-1.154	0.000	0.000	0.000	0.000
81	A	75	ASP	-1	-0.781	-0.884	2.200	-16.957	-13.643	2.942	-3.069	-3.187	-0.037
82	A	76	ARG	1	0.873	0.928	2.814	-1.450	-0.094	0.402	-0.438	-1.320	0.004
83	A	77	ASN	0	0.062	0.032	3.380	1.212	1.403	0.000	-0.046	-0.145	0.000
84	A	78	ASP	-1	-0.911	-0.969	5.404	-0.397	-0.397	0.000	0.000	0.000	0.000
85	A	79	ILE	0	-0.078	-0.043	7.318	0.482	0.482	0.000	0.000	0.000	0.000
86	A	80	GLU	-1	-0.810	-0.923	6.354	-2.584	-2.584	0.000	0.000	0.000	0.000
87	A	81	LYS	1	0.880	0.963	9.140	1.379	1.379	0.000	0.000	0.000	0.000
88	A	82	GLU	-1	-0.942	-0.971	10.999	-0.476	-0.476	0.000	0.000	0.000	0.000
89	A	83	GLY	0	-0.001	0.009	13.076	0.148	0.148	0.000	0.000	0.000	0.000
90	A	84	ILE	0	-0.094	-0.022	12.601	0.144	0.144	0.000	0.000	0.000	0.000
91	A	85	LYS	1	0.971	0.987	12.009	0.140	0.140	0.000	0.000	0.000	0.000
92	A	86	TYR	0	-0.026	-0.056	7.557	0.350	0.350	0.000	0.000	0.000	0.000
93	A	87	ILE	0	-0.024	-0.022	10.755	-0.133	-0.133	0.000	0.000	0.000	0.000
94	A	88	LYS	1	0.796	0.913	6.650	-3.394	-3.394	0.000	0.000	0.000	0.000
95	A	89	LEU	0	-0.011	-0.006	11.035	-0.191	-0.191	0.000	0.000	0.000	0.000
96	A	90	GLN	0	-0.007	-0.004	10.358	0.139	0.139	0.000	0.000	0.000	0.000
97	A	91	CYS	0	-0.022	-0.004	14.331	-0.161	-0.161	0.000	0.000	0.000	0.000
98	A	92	LYS	1	0.851	0.921	17.656	-0.456	-0.456	0.000	0.000	0.000	0.000
99	A	93	GLY	0	0.009	-0.001	19.575	0.024	0.024	0.000	0.000	0.000	0.000
100	A	94	HIS	0	0.062	0.019	20.188	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	95	GLY	0	-0.054	-0.025	22.183	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	96	GLU	-1	-0.752	-0.851	23.770	0.502	0.502	0.000	0.000	0.000	0.000
103	A	97	CYS	0	-0.007	0.018	23.643	0.044	0.044	0.000	0.000	0.000	0.000
104	A	98	PRO	0	-0.032	-0.006	21.725	0.015	0.015	0.000	0.000	0.000	0.000
105	A	99	THR	0	0.079	0.039	23.127	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	100	THR	0	0.082	0.032	24.970	0.006	0.006	0.000	0.000	0.000	0.000
107	A	101	GLU	-1	-0.880	-0.937	23.156	0.362	0.362	0.000	0.000	0.000	0.000
108	A	102	ASN	0	-0.020	-0.014	19.779	0.029	0.029	0.000	0.000	0.000	0.000
109	A	103	THR	0	0.051	0.011	21.671	0.018	0.018	0.000	0.000	0.000	0.000
110	A	104	GLU	-1	-0.810	-0.885	24.284	0.195	0.195	0.000	0.000	0.000	0.000
111	A	105	THR	0	-0.063	-0.039	18.509	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	106	PHE	0	-0.021	-0.027	19.378	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	107	ILE	0	0.047	0.023	21.260	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	108	ARG	1	0.905	0.957	23.275	-0.177	-0.177	0.000	0.000	0.000	0.000
115	A	109	LEU	0	-0.071	-0.021	16.682	-0.058	-0.058	0.000	0.000	0.000	0.000
116	A	110	CYS	0	0.030	0.009	20.947	-0.050	-0.050	0.000	0.000	0.000	0.000
117	A	111	GLU	-1	-0.887	-0.939	22.238	0.071	0.071	0.000	0.000	0.000	0.000
118	A	112	ARG	1	0.886	0.947	18.784	-0.043	-0.043	0.000	0.000	0.000	0.000
119	A	113	PHE	0	-0.078	-0.045	18.138	-0.050	-0.050	0.000	0.000	0.000	0.000
120	A	114	ASN	0	0.004	0.006	23.211	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	115	GLU	-1	-0.829	-0.934	25.897	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	116	ARG	1	0.802	0.929	21.633	0.104	0.104	0.000	0.000	0.000	0.000
123	A	117	ASN	0	0.022	0.002	28.361	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	118	PRO	0	-0.015	0.008	26.528	0.004	0.004	0.000	0.000	0.000	0.000
125	A	119	PRO	0	0.015	-0.004	26.349	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	120	GLU	-1	-0.899	-0.944	21.160	-0.170	-0.170	0.000	0.000	0.000	0.000
127	A	121	LEU	0	-0.037	-0.011	21.090	0.031	0.031	0.000	0.000	0.000	0.000
128	A	122	ILE	0	0.010	0.003	18.430	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	123	GLY	0	-0.015	-0.017	16.719	0.024	0.024	0.000	0.000	0.000	0.000
130	A	124	VAL	0	0.005	0.000	16.801	0.022	0.022	0.000	0.000	0.000	0.000
131	A	125	HIS	0	0.017	0.042	11.086	0.009	0.009	0.000	0.000	0.000	0.000
132	A	126	CYM	-1	-0.778	-0.806	15.071	1.010	1.010	0.000	0.000	0.000	0.000
133	A	127	THR	0	-0.026	-0.020	14.820	0.165	0.165	0.000	0.000	0.000	0.000
134	A	128	HIS	0	0.019	-0.027	15.861	0.024	0.024	0.000	0.000	0.000	0.000
135	A	129	GLY	0	0.042	0.018	18.894	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	130	PHE	0	-0.015	-0.019	19.922	-0.058	-0.058	0.000	0.000	0.000	0.000
137	A	131	ASN	0	0.044	0.018	22.823	-0.064	-0.064	0.000	0.000	0.000	0.000
138	A	132	ARG	1	0.963	0.968	18.560	-0.899	-0.899	0.000	0.000	0.000	0.000
139	A	133	THR	0	0.016	-0.053	19.159	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	134	GLY	0	0.043	0.018	21.173	-0.046	-0.046	0.000	0.000	0.000	0.000
141	A	135	PHE	0	0.019	-0.001	24.149	-0.030	-0.030	0.000	0.000	0.000	0.000
142	A	136	LEU	0	0.013	-0.002	19.946	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	137	ILE	0	-0.033	-0.014	22.063	-0.039	-0.039	0.000	0.000	0.000	0.000
144	A	138	CYS	0	-0.015	-0.002	25.318	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	139	ALA	0	0.069	0.035	26.667	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	140	PHE	0	-0.038	-0.011	25.658	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	141	LEU	0	-0.043	-0.032	27.985	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	142	VAL	0	0.013	0.018	30.606	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	143	GLU	-1	-0.861	-0.876	30.188	0.232	0.232	0.000	0.000	0.000	0.000
150	A	144	LYS	1	0.845	0.935	29.044	-0.122	-0.122	0.000	0.000	0.000	0.000
151	A	145	MET	0	-0.132	-0.081	30.347	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	146	ASP	-1	-0.872	-0.913	33.400	0.111	0.111	0.000	0.000	0.000	0.000
153	A	147	TRP	0	-0.066	-0.030	32.863	0.002	0.002	0.000	0.000	0.000	0.000
154	A	148	SER	0	0.095	0.047	36.113	0.006	0.006	0.000	0.000	0.000	0.000
155	A	149	ILE	0	0.048	0.007	32.081	0.010	0.010	0.000	0.000	0.000	0.000
156	A	150	GLU	-1	-0.838	-0.919	35.105	0.188	0.188	0.000	0.000	0.000	0.000
157	A	151	ALA	0	-0.020	-0.005	36.538	0.006	0.006	0.000	0.000	0.000	0.000
158	A	152	ALA	0	-0.020	0.008	31.439	0.006	0.006	0.000	0.000	0.000	0.000
159	A	153	VAL	0	0.022	-0.011	31.593	0.018	0.018	0.000	0.000	0.000	0.000
160	A	154	ALA	0	0.019	0.014	32.234	0.014	0.014	0.000	0.000	0.000	0.000
161	A	155	THR	0	-0.028	-0.021	30.703	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	156	PHE	0	-0.043	-0.014	23.923	0.010	0.010	0.000	0.000	0.000	0.000
163	A	157	ALA	0	0.015	-0.010	28.921	0.016	0.016	0.000	0.000	0.000	0.000
164	A	158	GLN	0	-0.017	0.011	31.178	0.003	0.003	0.000	0.000	0.000	0.000
165	A	159	ALA	0	-0.061	-0.029	27.598	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	160	ARG	1	0.781	0.887	21.001	-0.509	-0.509	0.000	0.000	0.000	0.000
167	A	161	PRO	0	0.062	0.066	27.188	0.028	0.028	0.000	0.000	0.000	0.000
168	A	162	PRO	0	-0.018	-0.024	27.798	0.019	0.019	0.000	0.000	0.000	0.000
169	A	163	GLY	0	0.031	0.009	28.059	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	164	ILE	0	-0.073	-0.041	26.709	0.036	0.036	0.000	0.000	0.000	0.000
171	A	165	TYR	0	0.057	0.013	24.444	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	166	LYS	1	0.920	0.979	24.856	-0.578	-0.578	0.000	0.000	0.000	0.000
173	A	167	GLY	0	0.064	0.020	29.063	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	168	ASP	-1	-0.848	-0.930	29.914	0.359	0.359	0.000	0.000	0.000	0.000
175	A	169	TYR	0	-0.143	-0.109	23.124	0.028	0.028	0.000	0.000	0.000	0.000
176	A	170	LEU	0	0.005	0.006	29.198	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	171	LYS	1	0.963	0.990	32.214	-0.269	-0.269	0.000	0.000	0.000	0.000
178	A	172	GLU	-1	-0.726	-0.816	29.553	0.305	0.305	0.000	0.000	0.000	0.000
179	A	173	LEU	0	-0.062	-0.029	28.585	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	174	PHE	0	0.040	0.012	32.203	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	175	ARG	1	0.835	0.901	32.509	-0.282	-0.282	0.000	0.000	0.000	0.000
182	A	176	ARG	1	0.698	0.824	27.153	-0.363	-0.363	0.000	0.000	0.000	0.000
183	A	177	TYR	0	-0.098	-0.129	30.095	0.003	0.003	0.000	0.000	0.000	0.000
184	A	178	GLY	0	0.004	0.009	35.952	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	179	ASP	-1	-0.819	-0.890	39.067	0.165	0.165	0.000	0.000	0.000	0.000
186	A	180	ILE	0	-0.057	-0.045	37.363	0.009	0.009	0.000	0.000	0.000	0.000
187	A	181	GLU	-1	-0.939	-0.974	39.730	0.194	0.194	0.000	0.000	0.000	0.000
188	A	182	GLU	-1	-0.966	-0.977	41.590	0.156	0.156	0.000	0.000	0.000	0.000
189	A	183	ALA	0	-0.064	-0.022	36.713	0.006	0.006	0.000	0.000	0.000	0.000
190	A	184	PRO	0	-0.010	-0.002	35.872	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	185	PRO	0	-0.036	-0.018	36.741	0.015	0.015	0.000	0.000	0.000	0.000
192	A	186	PRO	0	-0.012	-0.027	33.216	0.004	0.004	0.000	0.000	0.000	0.000
193	A	187	PRO	0	-0.013	0.017	32.223	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	188	LEU	0	0.033	0.007	34.431	0.010	0.010	0.000	0.000	0.000	0.000
195	A	189	LEU	0	-0.025	-0.014	30.225	0.010	0.010	0.000	0.000	0.000	0.000
196	A	190	PRO	0	-0.020	-0.017	29.032	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	191	ASP	-1	-0.863	-0.938	30.676	0.342	0.342	0.000	0.000	0.000	0.000
198	A	192	TRP	0	0.012	0.008	23.328	0.037	0.037	0.000	0.000	0.000	0.000
199	A	193	CYS	0	-0.130	-0.062	26.533	0.056	0.056	0.000	0.000	0.000	0.000
200	A	194	PHE	0	0.019	0.007	27.440	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	195	GLU	-1	-1.001	-1.014	27.542	0.470	0.470	0.000	0.000	0.000	0.000
202	A	196	ASP	-1	-0.831	-0.931	28.326	0.356	0.356	0.000	0.000	0.000	0.000
203	A	197	ASP	-1	-0.951	-0.964	27.982	0.527	0.527	0.000	0.000	0.000	0.000
204	A	198	GLU	-1	-0.990	-0.993	28.577	0.390	0.390	0.000	0.000	0.000	0.000
205	A	199	ASP	-1	-1.026	-1.005	26.565	0.478	0.478	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ASN)