FMO DATABASE

FMODB ID: VKQJ1

Calculation Name: 2NX4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NX4

Chain ID: A

ChEMBL ID:

UniProt ID: Q0SCU8

Base Structure: X-ray

Registration Date: 2023-09-27

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	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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2088296.676903
FMO2-HF: Nuclear repulsion	2010103.108493
FMO2-HF: Total energy	-78193.56841
FMO2-MP2: Total energy	-78415.444888

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
0.062	0.756	-0.005	-0.277	-0.413	0.001

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.020

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	2	PRO	0	0.015	0.010	3.803	1.425	2.119	-0.005	-0.277	-0.413	0.001
4	A	3	LYS	1	0.988	0.985	6.386	-0.024	-0.024	0.000	0.000	0.000	0.000
5	A	4	LEU	0	0.001	0.001	8.634	0.056	0.056	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.059	0.037	8.206	0.051	0.051	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.887	-0.943	7.475	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	7	HIS	0	-0.066	-0.058	9.450	0.210	0.210	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.863	-0.916	12.852	-0.419	-0.419	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.933	-0.972	9.648	-0.731	-0.731	0.000	0.000	0.000	0.000
11	A	10	ARG	1	0.881	0.930	12.311	0.070	0.070	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.838	0.886	15.007	0.210	0.210	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.871	0.922	16.207	0.337	0.337	0.000	0.000	0.000	0.000
14	A	13	SER	0	-0.021	-0.004	16.060	0.030	0.030	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.048	-0.024	18.601	0.024	0.024	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.033	-0.009	20.938	0.016	0.016	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.000	0.007	21.811	0.010	0.010	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.057	-0.026	23.099	0.010	0.010	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.025	0.020	24.887	0.010	0.010	0.000	0.000	0.000	0.000
20	A	19	TRP	0	-0.015	-0.003	26.347	0.008	0.008	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.858	0.902	28.292	0.078	0.078	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.017	0.031	30.406	0.005	0.005	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.053	-0.049	28.465	0.005	0.005	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.007	0.006	32.489	0.003	0.003	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.033	-0.010	34.568	0.003	0.003	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.881	0.941	35.238	0.022	0.022	0.000	0.000	0.000	0.000
27	A	26	GLY	0	0.050	0.038	36.173	0.003	0.003	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.001	-0.017	31.092	0.004	0.004	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.934	-0.979	34.769	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.006	-0.005	37.465	0.004	0.004	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.007	0.023	32.405	0.004	0.004	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.014	-0.026	32.709	0.003	0.003	0.000	0.000	0.000	0.000
33	A	32	MET	0	0.077	0.031	27.466	0.000	0.000	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.939	0.980	28.367	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.876	-0.930	29.812	0.001	0.001	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.047	0.024	25.742	0.000	0.000	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.037	-0.016	25.164	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.067	-0.049	25.739	0.006	0.006	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.870	-0.950	27.620	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.009	0.018	22.571	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	40	GLY	0	-0.025	0.000	22.531	0.002	0.002	0.000	0.000	0.000	0.000
42	A	41	TYR	0	-0.030	-0.013	17.178	0.019	0.019	0.000	0.000	0.000	0.000
43	A	42	THR	0	0.014	0.002	22.484	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	43	ASN	0	0.059	-0.005	23.760	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	44	GLY	0	-0.008	0.001	23.713	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	45	ALA	0	-0.001	-0.001	19.218	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.029	0.015	19.816	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	47	SER	0	-0.016	-0.019	21.753	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	48	HIS	0	-0.081	-0.016	14.499	0.037	0.037	0.000	0.000	0.000	0.000
50	A	49	TYR	0	-0.038	-0.023	13.316	0.001	0.001	0.000	0.000	0.000	0.000
51	A	50	PHE	0	-0.010	0.003	18.833	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.022	0.007	22.362	0.017	0.017	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.006	-0.006	25.054	0.012	0.012	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.855	0.921	27.000	0.020	0.020	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.866	-0.937	29.166	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.730	-0.826	22.143	-0.123	-0.123	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.003	-0.012	24.459	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.012	0.009	26.029	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.906	0.959	22.005	0.168	0.168	0.000	0.000	0.000	0.000
60	A	59	THR	0	0.000	-0.024	21.609	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	60	SER	0	0.002	-0.026	24.345	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	61	TYR	0	-0.021	-0.059	26.884	0.000	0.000	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.872	-0.940	22.154	-0.222	-0.222	0.000	0.000	0.000	0.000
64	A	63	HIS	0	-0.009	-0.002	22.893	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	64	ILE	0	0.001	-0.004	25.155	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.019	0.012	27.453	0.006	0.006	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.823	-0.892	21.806	-0.267	-0.267	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.055	-0.023	25.718	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	68	THR	0	0.020	-0.003	27.308	0.007	0.007	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.872	-0.939	27.237	-0.161	-0.161	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.855	0.933	24.179	0.158	0.158	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.756	0.858	27.515	0.105	0.105	0.000	0.000	0.000	0.000
73	A	72	ILE	0	0.023	0.022	30.870	0.006	0.006	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.031	-0.025	28.367	0.004	0.004	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.998	-1.013	26.872	-0.142	-0.142	0.000	0.000	0.000	0.000
76	A	75	ALA	0	-0.019	-0.001	30.824	0.006	0.006	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.062	-0.029	33.563	0.005	0.005	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.003	0.014	34.211	0.006	0.006	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.999	-1.007	35.567	-0.089	-0.089	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.005	0.016	38.260	0.003	0.003	0.000	0.000	0.000	0.000
81	A	80	THR	0	-0.023	-0.013	39.506	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.056	0.021	42.094	0.003	0.003	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.010	-0.029	43.452	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.926	-0.941	43.351	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	84	ALA	0	0.004	0.000	39.194	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.010	-0.009	39.738	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.874	0.928	41.329	0.059	0.059	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.037	-0.005	36.796	0.001	0.001	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.042	0.024	35.903	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	89	CYS	0	-0.025	-0.043	37.552	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	90	ARG	1	0.900	0.951	39.858	0.067	0.067	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.856	-0.912	34.268	-0.091	-0.091	0.000	0.000	0.000	0.000
93	A	92	VAL	0	0.001	0.006	35.494	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	93	MET	0	-0.013	0.005	37.092	0.004	0.004	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.009	0.016	39.318	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.011	-0.001	40.342	0.005	0.005	0.000	0.000	0.000	0.000
97	A	96	ASN	0	-0.026	-0.016	37.410	0.003	0.003	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.869	-0.952	38.260	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.767	-0.865	31.359	-0.078	-0.078	0.000	0.000	0.000	0.000
100	A	99	GLN	0	0.018	-0.012	35.008	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.003	0.015	36.611	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.068	-0.032	34.323	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	GLU	-1	-0.808	-0.895	31.572	-0.102	-0.102	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.052	0.036	34.139	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.878	0.948	36.627	0.046	0.046	0.000	0.000	0.000	0.000
106	A	105	ILE	0	-0.060	-0.017	30.341	0.002	0.002	0.000	0.000	0.000	0.000
107	A	106	ALA	0	0.037	0.012	33.790	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.004	-0.003	34.929	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.073	-0.033	34.951	0.004	0.004	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.015	-0.006	30.791	0.002	0.002	0.000	0.000	0.000	0.000
111	A	110	TRP	0	0.030	0.005	34.064	0.003	0.003	0.000	0.000	0.000	0.000
112	A	111	PRO	0	-0.005	-0.007	36.824	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.903	0.944	32.922	0.061	0.061	0.000	0.000	0.000	0.000
114	A	113	ALA	0	0.051	0.028	33.630	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	114	MET	0	-0.092	-0.029	34.863	0.000	0.000	0.000	0.000	0.000	0.000
116	A	115	TYR	0	-0.082	-0.035	37.020	0.005	0.005	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.890	-0.956	31.175	-0.096	-0.096	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.835	-0.898	31.261	-0.099	-0.099	0.000	0.000	0.000	0.000
119	A	118	GLN	0	-0.081	-0.041	24.248	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	119	MET	0	-0.087	-0.050	28.355	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.084	0.054	30.133	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.081	-0.042	27.633	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.017	-0.027	25.220	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	ASN	0	0.099	0.110	28.084	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.901	0.936	31.755	0.120	0.120	0.000	0.000	0.000	0.000
126	A	125	ARG	1	0.953	0.985	25.499	0.202	0.202	0.000	0.000	0.000	0.000
127	A	126	THR	0	0.043	0.034	29.491	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	127	MET	0	-0.046	-0.027	31.214	0.007	0.007	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.827	-0.919	33.567	-0.113	-0.113	0.000	0.000	0.000	0.000
130	A	129	ASN	0	0.008	0.020	30.306	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	TRP	0	0.017	-0.008	31.970	0.010	0.010	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.785	0.849	35.404	0.099	0.099	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.953	-0.974	33.461	-0.137	-0.137	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.021	-0.011	32.933	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	MET	0	-0.016	-0.007	36.827	0.005	0.005	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.022	0.002	40.123	0.005	0.005	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.025	0.000	36.726	0.003	0.003	0.000	0.000	0.000	0.000
138	A	137	PHE	0	-0.009	-0.006	36.557	0.003	0.003	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.004	-0.013	42.127	0.005	0.005	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.862	-0.926	44.252	-0.068	-0.068	0.000	0.000	0.000	0.000
141	A	140	GLN	0	0.038	0.020	40.411	0.003	0.003	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.026	0.007	45.661	0.003	0.003	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.772	0.886	48.195	0.066	0.066	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-1.000	-0.999	47.559	-0.071	-0.071	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.970	-0.989	46.351	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	145	GLY	0	-0.041	-0.006	50.970	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	SER	0	-0.061	-0.033	49.625	0.002	0.002	0.000	0.000	0.000	0.000
148	A	147	VAL	0	-0.043	-0.015	50.158	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	GLY	0	-0.008	-0.012	53.018	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	ASP	-1	-0.873	-0.931	53.597	-0.057	-0.057	0.000	0.000	0.000	0.000
151	A	150	ILE	0	-0.043	-0.022	48.855	0.001	0.001	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.867	-0.939	50.232	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.050	0.012	44.928	0.000	0.000	0.000	0.000	0.000	0.000
154	A	153	THR	0	0.001	-0.002	44.582	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	154	ILE	0	0.003	0.008	45.873	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	155	VAL	0	0.009	0.013	47.321	0.000	0.000	0.000	0.000	0.000	0.000
157	A	156	VAL	0	0.013	0.009	41.486	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.782	-0.852	43.044	-0.082	-0.082	0.000	0.000	0.000	0.000
159	A	158	GLN	0	-0.035	-0.020	45.027	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.028	0.020	43.621	0.001	0.001	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.030	0.015	38.350	0.000	0.000	0.000	0.000	0.000	0.000
162	A	161	ASN	0	-0.067	-0.055	42.273	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.038	-0.001	44.465	0.002	0.002	0.000	0.000	0.000	0.000
164	A	163	MET	0	0.034	0.021	40.154	0.002	0.002	0.000	0.000	0.000	0.000
165	A	164	MET	0	0.000	0.009	37.816	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	165	GLY	0	0.020	0.008	41.547	0.002	0.002	0.000	0.000	0.000	0.000
167	A	166	MET	0	-0.018	-0.017	43.245	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	GLN	0	-0.035	-0.015	38.245	0.002	0.002	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.027	-0.006	41.279	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	LEU	0	0.014	-0.006	43.697	0.003	0.003	0.000	0.000	0.000	0.000
171	A	170	GLY	0	0.030	0.023	44.490	0.003	0.003	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.057	-0.024	40.749	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.059	-0.042	44.083	0.003	0.003	0.000	0.000	0.000	0.000
174	A	173	THR	0	-0.074	-0.029	46.990	0.003	0.003	0.000	0.000	0.000	0.000
175	A	174	PRO	0	0.048	0.024	46.919	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	GLY	0	-0.015	-0.003	48.821	0.000	0.000	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.957	-0.990	52.469	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	177	THR	0	-0.048	-0.025	47.426	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	178	SER	0	0.040	0.036	47.602	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	179	SER	0	0.024	0.004	44.444	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.866	-0.955	46.544	-0.041	-0.041	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.921	0.962	49.582	0.036	0.036	0.000	0.000	0.000	0.000
183	A	182	GLN	0	0.004	-0.016	43.891	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.018	-0.009	44.193	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.855	-0.904	47.757	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	185	MET	0	-0.068	-0.032	49.150	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	LEU	0	0.018	0.011	44.334	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.873	-0.942	48.280	-0.056	-0.056	0.000	0.000	0.000	0.000
189	A	188	GLN	0	-0.090	-0.069	50.730	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	PHE	0	-0.030	-0.010	48.085	0.001	0.001	0.000	0.000	0.000	0.000
191	A	190	VAL	0	0.002	-0.019	47.457	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	ALA	0	-0.030	-0.004	50.778	0.000	0.000	0.000	0.000	0.000	0.000
193	A	192	ALA	0	-0.066	-0.021	54.278	0.002	0.002	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.022	0.019	49.369	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)