FMO DATABASE

FMODB ID: 3J6ML

Calculation Name: 2NR7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NR7

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MXB3

Base Structure: X-ray

Registration Date: 2023-09-24

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2178359.488312
FMO2-HF: Nuclear repulsion	2102477.105902
FMO2-HF: Total energy	-75882.382409
FMO2-MP2: Total energy	-76110.065851

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:ASN)

Summations of interaction energy for fragment #1(A:-1: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.
4.065	6.498	0.08	-0.745	-1.768	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.009

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	1	MET	0	-0.001	0.026	3.258	-0.707	1.305	0.081	-0.682	-1.411	0.002
4	A	2	ALA	0	-0.025	-0.001	6.372	0.442	0.442	0.000	0.000	0.000	0.000
5	A	3	ASN	0	0.018	-0.008	9.817	-0.276	-0.276	0.000	0.000	0.000	0.000
6	A	4	VAL	0	0.068	0.029	12.446	0.168	0.168	0.000	0.000	0.000	0.000
7	A	5	LYS	1	0.922	0.949	15.456	0.755	0.755	0.000	0.000	0.000	0.000
8	A	6	LEU	0	-0.016	-0.005	13.427	0.059	0.059	0.000	0.000	0.000	0.000
9	A	7	LEU	0	0.004	0.019	17.133	0.067	0.067	0.000	0.000	0.000	0.000
10	A	8	LEU	0	0.004	-0.003	19.034	0.037	0.037	0.000	0.000	0.000	0.000
11	A	9	PRO	0	0.039	0.016	20.772	0.030	0.030	0.000	0.000	0.000	0.000
12	A	10	TYR	0	-0.023	-0.025	22.353	0.021	0.021	0.000	0.000	0.000	0.000
13	A	11	ILE	0	-0.003	-0.001	22.868	0.020	0.020	0.000	0.000	0.000	0.000
14	A	12	LEU	0	0.028	0.011	25.457	0.016	0.016	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.927	0.978	27.197	0.065	0.065	0.000	0.000	0.000	0.000
16	A	14	TRP	0	-0.082	-0.051	27.003	0.012	0.012	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.741	-0.867	28.889	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.003	0.003	31.425	0.003	0.003	0.000	0.000	0.000	0.000
19	A	17	GLY	0	-0.027	-0.020	32.773	0.006	0.006	0.000	0.000	0.000	0.000
20	A	18	PHE	0	-0.015	-0.014	33.447	0.007	0.007	0.000	0.000	0.000	0.000
21	A	19	VAL	0	-0.023	-0.009	32.794	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	20	HIS	0	0.035	0.016	31.866	0.005	0.005	0.000	0.000	0.000	0.000
23	A	21	ASP	-1	-0.875	-0.920	34.892	-0.071	-0.071	0.000	0.000	0.000	0.000
24	A	22	PRO	0	0.000	-0.019	34.944	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	23	ALA	0	0.032	-0.008	35.687	0.004	0.004	0.000	0.000	0.000	0.000
26	A	24	ASP	-1	-0.966	-0.975	37.550	-0.082	-0.082	0.000	0.000	0.000	0.000
27	A	25	ALA	0	-0.001	0.011	39.909	0.005	0.005	0.000	0.000	0.000	0.000
28	A	26	GLY	0	-0.033	-0.021	41.243	0.004	0.004	0.000	0.000	0.000	0.000
29	A	27	GLY	0	-0.064	-0.023	37.990	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	28	ALA	0	0.007	0.020	38.227	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	29	THR	0	-0.006	-0.004	36.262	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	30	ASN	0	-0.029	-0.012	37.775	0.007	0.007	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.892	0.954	37.472	0.065	0.065	0.000	0.000	0.000	0.000
34	A	32	GLY	0	0.016	0.006	37.661	0.006	0.006	0.000	0.000	0.000	0.000
35	A	33	VAL	0	-0.047	-0.029	35.394	0.000	0.000	0.000	0.000	0.000	0.000
36	A	34	THR	0	-0.002	-0.002	34.698	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	35	ILE	0	-0.114	-0.041	32.062	0.008	0.008	0.000	0.000	0.000	0.000
38	A	36	ALA	0	0.051	0.034	31.704	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	37	THR	0	-0.075	-0.063	29.072	0.009	0.009	0.000	0.000	0.000	0.000
40	A	38	TRP	0	0.016	0.016	28.359	0.008	0.008	0.000	0.000	0.000	0.000
41	A	39	LYS	1	0.911	0.929	30.227	0.096	0.096	0.000	0.000	0.000	0.000
42	A	40	ARG	1	0.857	0.936	32.146	0.065	0.065	0.000	0.000	0.000	0.000
43	A	41	VAL	0	-0.043	-0.012	30.826	0.007	0.007	0.000	0.000	0.000	0.000
44	A	42	GLY	0	-0.006	-0.005	31.917	0.006	0.006	0.000	0.000	0.000	0.000
45	A	43	TYR	0	-0.097	-0.052	28.743	0.004	0.004	0.000	0.000	0.000	0.000
46	A	44	ASP	-1	-0.883	-0.927	31.099	0.000	0.000	0.000	0.000	0.000	0.000
47	A	45	LYS	1	1.000	0.970	30.536	0.042	0.042	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.894	-0.934	30.671	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	47	GLY	0	0.005	-0.011	27.763	0.003	0.003	0.000	0.000	0.000	0.000
50	A	48	ASP	-1	-0.869	-0.906	26.434	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	49	GLY	0	-0.004	-0.006	27.267	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.974	-0.975	28.368	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	51	ILE	0	-0.028	0.007	27.069	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	52	ASP	-1	-0.911	-0.973	30.129	-0.083	-0.083	0.000	0.000	0.000	0.000
55	A	53	VAL	0	-0.065	-0.030	31.304	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	54	GLU	-1	-0.910	-0.940	34.189	-0.082	-0.082	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.808	-0.920	36.194	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	56	LEU	0	-0.015	-0.006	29.261	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.776	0.880	32.323	0.077	0.077	0.000	0.000	0.000	0.000
60	A	58	LEU	0	-0.020	0.001	34.491	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	59	LEU	0	-0.022	0.008	30.053	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	60	THR	0	0.047	0.021	29.333	0.000	0.000	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.832	-0.932	25.655	-0.213	-0.213	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.930	-0.970	24.024	-0.363	-0.363	0.000	0.000	0.000	0.000
65	A	63	ASP	-1	-0.892	-0.941	24.539	-0.268	-0.268	0.000	0.000	0.000	0.000
66	A	64	VAL	0	-0.007	0.002	25.434	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.012	-0.015	18.772	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	66	ASN	0	-0.032	-0.037	21.003	-0.059	-0.059	0.000	0.000	0.000	0.000
69	A	67	ARG	1	0.885	0.940	22.508	0.250	0.250	0.000	0.000	0.000	0.000
70	A	68	VAL	0	0.016	0.025	24.858	0.019	0.019	0.000	0.000	0.000	0.000
71	A	69	LEU	0	0.000	-0.006	20.732	0.000	0.000	0.000	0.000	0.000	0.000
72	A	70	LYS	1	0.766	0.849	13.974	0.793	0.793	0.000	0.000	0.000	0.000
73	A	71	PRO	0	0.010	0.030	19.158	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	72	PHE	0	0.004	-0.002	20.881	0.013	0.013	0.000	0.000	0.000	0.000
75	A	73	TYR	0	-0.055	-0.024	21.550	0.034	0.034	0.000	0.000	0.000	0.000
76	A	74	TRP	0	-0.021	-0.040	12.655	0.141	0.141	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.792	-0.900	15.799	-0.576	-0.576	0.000	0.000	0.000	0.000
78	A	76	ARG	1	0.888	0.972	16.990	0.099	0.099	0.000	0.000	0.000	0.000
79	A	77	TRP	0	-0.029	-0.031	16.167	0.061	0.061	0.000	0.000	0.000	0.000
80	A	78	LYS	1	0.863	0.916	12.901	0.182	0.182	0.000	0.000	0.000	0.000
81	A	79	ALA	0	0.065	0.025	11.988	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	80	ASP	-1	-0.822	-0.879	9.759	-1.061	-1.061	0.000	0.000	0.000	0.000
83	A	81	LEU	0	-0.035	-0.026	6.825	-0.516	-0.516	0.000	0.000	0.000	0.000
84	A	82	ILE	0	-0.057	-0.008	8.340	0.495	0.495	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.867	-0.954	4.242	3.777	4.198	-0.001	-0.063	-0.357	0.000
86	A	84	SER	0	0.000	0.023	6.531	0.138	0.138	0.000	0.000	0.000	0.000
87	A	85	GLN	0	0.042	-0.004	9.492	-0.266	-0.266	0.000	0.000	0.000	0.000
88	A	86	LYS	1	0.863	0.925	11.763	-0.483	-0.483	0.000	0.000	0.000	0.000
89	A	87	VAL	0	0.035	0.017	12.617	-0.047	-0.047	0.000	0.000	0.000	0.000
90	A	88	ALA	0	0.041	0.021	12.416	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	89	ASN	0	0.014	0.001	14.336	-0.084	-0.084	0.000	0.000	0.000	0.000
92	A	90	ILE	0	-0.016	0.000	17.177	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	91	LEU	0	0.038	0.019	15.616	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	92	VAL	0	0.003	0.008	16.987	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	93	ASP	-1	-0.783	-0.887	19.720	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	94	TRP	0	-0.007	0.002	22.129	0.007	0.007	0.000	0.000	0.000	0.000
97	A	95	VAL	0	-0.011	0.001	22.130	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	96	TRP	0	-0.045	-0.018	23.996	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	97	GLY	0	0.043	0.017	25.776	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	98	SER	0	-0.037	-0.057	27.513	0.003	0.003	0.000	0.000	0.000	0.000
101	A	99	GLY	0	0.018	0.021	27.487	0.008	0.008	0.000	0.000	0.000	0.000
102	A	100	LYS	1	0.924	0.961	26.347	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	101	TYR	0	0.002	-0.002	26.668	0.016	0.016	0.000	0.000	0.000	0.000
104	A	102	GLY	0	0.005	0.004	24.257	0.019	0.019	0.000	0.000	0.000	0.000
105	A	103	ILE	0	-0.008	0.000	21.526	0.007	0.007	0.000	0.000	0.000	0.000
106	A	104	VAL	0	0.005	-0.006	23.104	0.028	0.028	0.000	0.000	0.000	0.000
107	A	105	ILE	0	-0.032	-0.005	25.687	0.020	0.020	0.000	0.000	0.000	0.000
108	A	106	PRO	0	0.032	0.007	20.232	0.023	0.023	0.000	0.000	0.000	0.000
109	A	107	GLN	0	0.012	0.006	21.274	0.019	0.019	0.000	0.000	0.000	0.000
110	A	108	ARG	1	0.964	0.995	22.528	-0.150	-0.150	0.000	0.000	0.000	0.000
111	A	109	ILE	0	-0.078	-0.042	20.962	0.010	0.010	0.000	0.000	0.000	0.000
112	A	110	LEU	0	-0.011	-0.002	17.028	0.021	0.021	0.000	0.000	0.000	0.000
113	A	111	GLY	0	-0.005	0.024	20.612	0.034	0.034	0.000	0.000	0.000	0.000
114	A	112	VAL	0	-0.090	-0.045	19.253	0.013	0.013	0.000	0.000	0.000	0.000
115	A	113	GLN	0	-0.025	-0.026	22.689	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	114	ALA	0	0.006	0.003	24.253	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	115	ASP	-1	-0.851	-0.936	24.044	0.089	0.089	0.000	0.000	0.000	0.000
118	A	116	GLY	0	-0.040	-0.029	24.969	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	117	ILE	0	-0.033	-0.007	21.066	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	118	VAL	0	0.040	0.030	16.107	0.042	0.042	0.000	0.000	0.000	0.000
121	A	119	GLY	0	0.027	0.016	17.499	-0.051	-0.051	0.000	0.000	0.000	0.000
122	A	120	ASN	0	0.036	0.000	13.220	0.082	0.082	0.000	0.000	0.000	0.000
123	A	121	LYS	1	0.971	0.984	14.617	-0.300	-0.300	0.000	0.000	0.000	0.000
124	A	122	THR	0	0.059	0.034	16.542	0.054	0.054	0.000	0.000	0.000	0.000
125	A	123	LEU	0	0.039	0.013	11.745	0.035	0.035	0.000	0.000	0.000	0.000
126	A	124	GLN	0	-0.047	-0.017	10.962	0.165	0.165	0.000	0.000	0.000	0.000
127	A	125	ALA	0	0.001	0.005	12.758	0.127	0.127	0.000	0.000	0.000	0.000
128	A	126	VAL	0	-0.033	-0.026	11.870	0.021	0.021	0.000	0.000	0.000	0.000
129	A	127	ASN	0	0.014	-0.015	8.452	-0.113	-0.113	0.000	0.000	0.000	0.000
130	A	128	SER	0	-0.049	-0.008	10.001	0.210	0.210	0.000	0.000	0.000	0.000
131	A	129	ALA	0	-0.037	-0.002	12.326	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	130	ASP	-1	-0.766	-0.881	12.433	0.836	0.836	0.000	0.000	0.000	0.000
133	A	131	PRO	0	-0.026	-0.027	10.348	-0.123	-0.123	0.000	0.000	0.000	0.000
134	A	132	ASP	-1	-0.844	-0.909	13.161	0.416	0.416	0.000	0.000	0.000	0.000
135	A	133	GLU	-1	-0.928	-0.961	16.323	0.417	0.417	0.000	0.000	0.000	0.000
136	A	134	LEU	0	-0.001	0.000	14.476	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	135	PHE	0	-0.048	-0.038	16.405	-0.073	-0.073	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.811	-0.908	18.064	0.184	0.184	0.000	0.000	0.000	0.000
139	A	137	SER	0	0.014	0.023	20.818	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	138	ILE	0	-0.053	-0.034	17.839	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	139	PHE	0	-0.005	-0.020	21.919	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	140	ASP	-1	-0.927	-0.955	23.779	0.167	0.167	0.000	0.000	0.000	0.000
143	A	141	ALA	0	0.026	0.010	25.030	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	142	ARG	1	0.782	0.890	22.746	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	143	ARG	1	0.944	0.970	26.996	-0.131	-0.131	0.000	0.000	0.000	0.000
146	A	144	GLU	-1	-0.914	-0.954	29.674	0.124	0.124	0.000	0.000	0.000	0.000
147	A	145	PHE	0	-0.021	-0.007	29.453	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	146	LEU	0	-0.019	-0.012	29.613	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	147	GLU	-1	-0.873	-0.946	32.839	0.048	0.048	0.000	0.000	0.000	0.000
150	A	148	ASP	-1	-0.867	-0.914	34.498	0.054	0.054	0.000	0.000	0.000	0.000
151	A	149	ILE	0	-0.028	-0.021	33.565	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	150	THR	0	-0.050	-0.039	36.683	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	151	ALA	0	0.025	0.015	38.932	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	152	ARG	1	0.893	0.933	37.910	-0.056	-0.056	0.000	0.000	0.000	0.000
155	A	153	SER	0	-0.059	-0.007	40.865	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	154	ILE	0	0.008	-0.014	42.576	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	155	LYS	1	0.915	0.958	44.537	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	156	LYS	1	0.941	0.973	41.249	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	157	TYR	0	0.009	0.000	46.908	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	158	GLU	-1	-0.812	-0.928	48.874	0.025	0.025	0.000	0.000	0.000	0.000
161	A	159	ASP	-1	-0.844	-0.917	49.320	0.027	0.027	0.000	0.000	0.000	0.000
162	A	160	SER	0	-0.088	-0.037	51.191	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	161	ILE	0	-0.069	-0.030	52.943	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	162	GLY	0	0.012	0.023	54.723	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	163	ARG	1	0.779	0.860	55.008	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	164	LYS	1	0.902	0.958	49.925	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	165	ALA	0	0.008	0.012	50.356	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	166	THR	0	-0.020	-0.014	52.137	0.002	0.002	0.000	0.000	0.000	0.000
169	A	167	GLU	-1	-0.896	-0.961	47.896	0.016	0.016	0.000	0.000	0.000	0.000
170	A	168	ARG	1	0.997	0.991	48.956	0.000	0.000	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.800	-0.874	50.074	0.008	0.008	0.000	0.000	0.000	0.000
172	A	170	LEU	0	0.038	0.016	46.146	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	171	LEU	0	0.003	0.016	44.134	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	172	ARG	1	0.863	0.925	45.750	0.004	0.004	0.000	0.000	0.000	0.000
175	A	173	HIS	0	-0.001	0.005	47.261	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	174	THR	0	-0.017	-0.003	43.901	0.002	0.002	0.000	0.000	0.000	0.000
177	A	175	ASN	0	0.052	0.005	38.408	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	176	LYS	1	0.962	0.990	39.564	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	177	ARG	1	0.849	0.937	41.226	0.013	0.013	0.000	0.000	0.000	0.000
180	A	178	PHE	0	-0.001	-0.008	36.753	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	179	LEU	0	0.022	0.038	34.901	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	180	ARG	1	0.983	0.988	35.230	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	181	GLY	0	0.002	0.004	34.827	0.002	0.002	0.000	0.000	0.000	0.000
184	A	182	TRP	0	0.077	0.015	31.921	0.001	0.001	0.000	0.000	0.000	0.000
185	A	183	LEU	0	0.016	0.016	30.448	0.002	0.002	0.000	0.000	0.000	0.000
186	A	184	ASN	0	-0.019	-0.016	30.270	0.011	0.011	0.000	0.000	0.000	0.000
187	A	185	ARG	1	0.826	0.909	25.987	0.055	0.055	0.000	0.000	0.000	0.000
188	A	186	LEU	0	-0.001	0.018	24.733	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	187	GLU	-1	-0.878	-0.952	25.391	0.104	0.104	0.000	0.000	0.000	0.000
190	A	188	ASP	-1	-0.910	-0.964	25.756	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	189	ILE	0	-0.012	0.004	20.596	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	190	ARG	1	0.774	0.884	20.791	-0.148	-0.148	0.000	0.000	0.000	0.000
193	A	191	LYS	1	0.888	0.950	20.862	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	192	LEU	0	-0.026	0.016	17.680	-0.020	-0.020	0.000	0.000	0.000	0.000

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