FMO DATABASE

FMODB ID: 6Y7RZ

Calculation Name: 1O5H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O5H

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1P6

Base Structure: X-ray

Registration Date: 2023-09-23

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	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2191188.468885
FMO2-HF: Nuclear repulsion	2109865.980753
FMO2-HF: Total energy	-81322.488132
FMO2-MP2: Total energy	-81550.666009

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
-38.7	-57.46	64.621	-23.989	-21.872	0.116

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.851 / q_NPA : -0.937

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	4	GLU	-1	-0.853	-0.932	1.890	23.604	24.177	11.056	-6.350	-5.280	-0.067
4	A	5	ARG	1	0.791	0.882	1.780	-121.141	-135.216	36.313	-11.622	-10.615	0.109
5	A	6	LEU	0	-0.015	0.016	5.299	-1.651	-1.479	-0.001	-0.011	-0.160	0.000
6	A	7	SER	0	-0.041	-0.060	7.609	-2.504	-2.504	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.049	0.000	11.238	0.211	0.211	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.838	0.904	13.148	-16.727	-16.727	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.818	-0.869	10.649	25.367	25.367	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.025	0.014	8.592	0.196	0.196	0.000	0.000	0.000	0.000
11	A	12	CYS	0	-0.016	-0.016	11.370	-0.711	-0.711	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.845	-0.902	14.734	16.524	16.524	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.045	-0.034	9.407	0.294	0.294	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.008	0.005	12.519	-0.107	-0.107	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.035	-0.004	14.810	-1.018	-1.018	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.854	-0.900	14.695	19.808	19.808	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.908	0.963	17.924	-13.599	-13.599	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.782	0.851	13.859	-21.920	-21.920	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.006	0.006	15.850	-0.134	-0.134	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.040	-0.026	9.694	-0.299	-0.299	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.023	0.009	9.805	1.225	1.225	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.082	0.043	11.173	-1.626	-1.626	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.004	-0.016	13.578	0.307	0.307	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.082	0.041	14.275	-0.418	-0.418	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.010	0.004	9.332	0.404	0.404	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.046	-0.025	10.938	0.172	0.172	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.012	0.016	13.449	-0.409	-0.409	0.000	0.000	0.000	0.000
28	A	29	SER	0	0.036	-0.007	10.642	-0.380	-0.380	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.014	-0.004	9.125	-0.137	-0.137	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.026	-0.019	11.637	-0.670	-0.670	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.071	0.029	14.876	-0.754	-0.754	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.029	0.020	11.001	-0.614	-0.614	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.054	-0.028	12.975	-0.538	-0.538	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.005	0.012	15.197	-0.710	-0.710	0.000	0.000	0.000	0.000
35	A	36	CYS	0	-0.008	-0.013	14.842	-0.600	-0.600	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.006	-0.005	14.571	-0.432	-0.432	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.027	-0.008	16.501	-0.535	-0.535	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.051	0.020	20.022	-0.515	-0.515	0.000	0.000	0.000	0.000
39	A	40	GLH	0	-0.030	-0.057	15.952	-0.370	-0.370	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.008	0.007	19.990	-0.245	-0.245	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.006	-0.003	21.811	-0.417	-0.417	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.061	0.046	22.642	-0.406	-0.406	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.028	-0.031	20.222	-0.579	-0.579	0.000	0.000	0.000	0.000
44	A	45	PHE	0	-0.058	-0.022	24.160	-0.332	-0.332	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.036	-0.015	27.119	-0.488	-0.488	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.817	0.908	24.359	-10.794	-10.794	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.788	0.882	26.224	-9.921	-9.921	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.848	0.940	31.090	-8.493	-8.493	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.848	0.908	33.449	-7.204	-7.204	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.045	-0.035	37.041	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.054	0.031	32.851	0.018	0.018	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.788	-0.890	33.593	7.723	7.723	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.946	-0.968	35.006	7.763	7.763	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.009	0.004	31.834	0.064	0.064	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.799	-0.893	29.364	9.709	9.709	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.017	0.012	28.518	0.322	0.322	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.724	-0.834	27.579	10.421	10.421	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.014	-0.001	26.149	0.481	0.481	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.877	-0.933	24.100	10.687	10.687	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.723	0.818	22.617	-10.602	-10.602	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.009	0.005	22.025	0.454	0.454	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.053	-0.038	19.228	0.534	0.534	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.918	-0.956	18.113	14.701	14.701	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.025	-0.017	17.093	0.788	0.788	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.037	-0.011	16.615	0.596	0.596	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.768	-0.810	12.808	18.083	18.083	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.820	-0.904	12.147	18.768	18.768	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.024	-0.006	12.797	0.922	0.922	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.806	0.870	10.149	-17.178	-17.178	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.026	-0.005	7.495	1.722	1.722	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.861	0.925	7.711	-14.711	-14.711	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.002	0.010	9.142	1.104	1.104	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.017	-0.002	4.897	0.479	0.479	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.829	-0.890	4.852	36.096	36.096	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.009	-0.007	5.816	1.819	1.819	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.025	0.009	6.813	-0.147	-0.147	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.797	0.881	1.691	-101.993	-107.583	17.254	-6.004	-5.660	0.074
78	A	79	LYS	1	0.834	0.887	5.419	-30.934	-30.934	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.858	-0.914	8.752	19.452	19.452	0.000	0.000	0.000	0.000
80	A	81	MET	0	-0.020	0.001	6.723	-0.152	-0.152	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.907	-0.954	5.115	50.079	50.239	-0.001	-0.002	-0.157	0.000
82	A	83	ALA	0	0.024	0.015	9.514	-2.096	-2.096	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.036	0.021	13.005	-2.025	-2.025	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.868	-0.924	10.472	22.405	22.405	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.764	0.856	13.311	-19.682	-19.682	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.036	0.010	14.969	-1.272	-1.272	0.000	0.000	0.000	0.000
87	A	88	MET	0	-0.057	-0.022	16.801	-0.867	-0.867	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.808	0.881	12.910	-23.668	-23.668	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.024	0.030	18.625	-0.521	-0.521	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.028	-0.005	20.867	-0.866	-0.866	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.894	0.950	21.383	-14.766	-14.766	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.074	-0.057	22.907	-0.220	-0.220	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.065	-0.062	25.476	-0.431	-0.431	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.762	-0.899	25.602	11.510	11.510	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.025	0.001	26.451	0.145	0.145	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.787	-0.844	21.697	13.591	13.591	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.023	0.022	21.480	0.709	0.709	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.010	-0.024	22.271	0.498	0.498	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.067	-0.029	19.205	0.542	0.542	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.025	0.005	17.953	0.497	0.497	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.036	0.013	18.276	0.671	0.671	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.827	0.907	20.571	-11.768	-11.768	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.820	-0.867	15.601	18.630	18.630	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.013	-0.005	15.820	0.532	0.532	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.013	-0.014	16.901	0.046	0.046	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.046	-0.036	17.291	-0.601	-0.601	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.007	0.007	11.712	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	109	PRO	0	0.034	0.019	14.652	0.043	0.043	0.000	0.000	0.000	0.000
109	A	110	MET	0	0.028	0.019	16.395	-0.627	-0.627	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.846	-0.918	14.544	16.157	16.157	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.024	-0.001	12.787	-0.172	-0.172	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.008	-0.004	15.384	-0.636	-0.636	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.729	0.824	18.145	-14.767	-14.767	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.028	0.021	14.213	-0.528	-0.528	0.000	0.000	0.000	0.000
115	A	116	MET	0	-0.025	0.009	15.979	-0.523	-0.523	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.868	0.928	19.525	-12.935	-12.935	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.904	-0.941	19.104	12.903	12.903	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.009	-0.027	18.403	-0.454	-0.454	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.030	0.010	21.120	-0.423	-0.423	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.013	-0.024	24.452	-0.763	-0.763	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.788	-0.865	21.890	10.983	10.983	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.011	-0.010	22.515	-0.266	-0.266	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.748	-0.836	25.834	8.657	8.657	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.799	0.896	26.462	-10.585	-10.585	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.014	-0.006	23.690	-0.228	-0.228	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.005	0.010	28.276	-0.192	-0.192	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.906	-0.966	31.069	7.890	7.890	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.055	-0.022	31.481	-0.247	-0.247	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.046	0.027	29.477	0.016	0.016	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.017	-0.035	29.672	-0.575	-0.575	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.877	0.927	30.851	-8.131	-8.131	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.088	-0.049	32.564	-0.077	-0.077	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.021	0.017	26.048	0.030	0.030	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.049	0.025	28.263	0.275	0.275	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.008	-0.021	28.530	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.860	-0.920	24.208	10.599	10.599	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.021	0.014	24.410	0.426	0.426	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.013	0.004	26.071	0.164	0.164	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.058	-0.028	24.053	0.020	0.020	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.004	0.003	21.675	0.337	0.337	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.023	0.014	22.382	0.342	0.342	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.778	-0.878	24.862	9.966	9.966	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.044	-0.014	19.360	0.180	0.180	0.000	0.000	0.000	0.000
144	A	145	CYS	0	-0.055	-0.029	20.264	0.333	0.333	0.000	0.000	0.000	0.000
145	A	146	HIS	0	-0.024	-0.026	21.336	0.411	0.411	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.013	0.004	22.288	0.075	0.075	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.022	-0.012	16.615	0.197	0.197	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.025	0.014	19.601	0.281	0.281	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.011	-0.005	21.597	0.036	0.036	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.046	-0.018	18.056	-0.087	-0.087	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.746	-0.895	15.564	17.207	17.207	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.808	0.889	19.421	-10.302	-10.302	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.041	-0.019	22.275	-0.273	-0.273	0.000	0.000	0.000	0.000
154	A	155	ASN	0	-0.046	-0.029	17.036	-0.368	-0.368	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.035	0.025	19.788	0.192	0.192	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.005	-0.003	21.434	-0.221	-0.221	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.088	-0.048	19.820	-0.414	-0.414	0.000	0.000	0.000	0.000
158	A	159	ASN	0	0.011	-0.003	18.347	0.035	0.035	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.012	-0.002	22.470	-0.321	-0.321	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.773	0.881	25.332	-11.927	-11.927	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.863	-0.904	24.436	11.181	11.181	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.049	0.000	23.049	-0.047	-0.047	0.000	0.000	0.000	0.000
163	A	164	SER	0	0.012	0.008	27.118	-0.381	-0.381	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.810	-0.878	28.427	10.127	10.127	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.908	-0.972	29.891	9.130	9.130	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.008	-0.004	31.135	0.092	0.092	0.000	0.000	0.000	0.000
167	A	168	PHE	0	-0.002	-0.006	21.879	0.013	0.013	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.858	0.928	27.397	-9.724	-9.724	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.844	0.905	28.847	-9.072	-9.072	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.014	-0.015	28.160	-0.269	-0.269	0.000	0.000	0.000	0.000
171	A	172	MET	0	0.011	0.016	21.492	0.064	0.064	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.020	-0.026	26.088	0.122	0.122	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.821	-0.880	28.636	8.991	8.991	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.810	-0.868	23.012	12.563	12.563	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.024	-0.015	23.868	0.147	0.147	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.922	-0.961	26.019	8.948	8.948	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.913	-0.953	28.126	9.438	9.438	0.000	0.000	0.000	0.000
178	A	179	GLN	0	-0.035	-0.037	22.970	0.316	0.316	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.780	-0.858	25.853	10.141	10.141	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.010	-0.004	27.420	-0.143	-0.143	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.044	-0.031	27.170	0.105	0.105	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.002	0.009	22.543	-0.085	-0.085	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.804	-0.899	26.651	9.625	9.625	0.000	0.000	0.000	0.000
184	A	185	GLY	0	-0.032	-0.010	29.720	-0.286	-0.286	0.000	0.000	0.000	0.000
185	A	186	CYS	0	-0.043	-0.026	27.809	-0.205	-0.205	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.039	-0.022	27.535	-0.179	-0.179	0.000	0.000	0.000	0.000
187	A	188	GLN	0	-0.044	-0.040	29.231	-0.228	-0.228	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.724	0.842	31.562	-9.082	-9.082	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.034	0.021	28.331	-0.196	-0.196	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.834	0.906	30.317	-9.500	-9.500	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.948	0.977	32.983	-7.595	-7.595	0.000	0.000	0.000	0.000
192	A	193	MET	0	-0.075	-0.021	34.016	-0.186	-0.186	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.014	-0.009	30.534	-0.069	-0.069	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.914	-0.959	34.658	7.519	7.519	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.052	0.015	36.236	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.029	0.006	32.116	-0.139	-0.139	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.053	-0.013	35.430	0.022	0.022	0.000	0.000	0.000	0.000
198	A	199	TRP	0	-0.056	-0.019	37.049	-0.091	-0.091	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.084	-0.054	39.767	-0.204	-0.204	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.004	0.004	39.378	0.062	0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)