FMO DATABASE

FMODB ID: 2NR5R

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	OptHSide
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	-2189575.687846
FMO2-HF: Nuclear repulsion	2108254.032558
FMO2-HF: Total energy	-81321.655288
FMO2-MP2: Total energy	-81550.030666

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.
-33.708	-46.899	56.639	-22.122	-21.325	0.108

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 : -0.879 / q_NPA : -0.952

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	-0.826	-0.915	1.925	21.637	24.060	7.340	-5.310	-4.453	-0.063
4	A	5	ARG	1	0.782	0.890	1.890	-117.582	-129.780	33.694	-11.034	-10.462	0.096
5	A	6	LEU	0	-0.030	0.006	5.278	-1.345	-1.169	-0.001	-0.012	-0.163	0.000
6	A	7	SER	0	-0.038	-0.055	7.424	-2.835	-2.835	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.061	0.010	11.138	0.188	0.188	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.839	0.897	13.467	-16.740	-16.740	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.826	-0.872	10.320	26.156	26.156	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.028	0.005	8.695	-0.118	-0.118	0.000	0.000	0.000	0.000
11	A	12	CYS	0	-0.026	-0.016	11.239	-0.684	-0.684	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.831	-0.887	14.860	16.810	16.810	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.030	-0.028	9.448	0.422	0.422	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.014	0.007	12.686	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.076	-0.038	14.705	-0.892	-0.892	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.830	-0.895	14.387	20.249	20.249	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.913	0.971	17.674	-13.627	-13.627	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.778	0.855	13.323	-22.549	-22.549	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.005	-0.002	15.535	-0.341	-0.341	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.030	0.000	9.394	-0.291	-0.291	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.033	0.023	9.695	0.803	0.803	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.095	0.042	11.414	-1.471	-1.471	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.002	-0.016	14.050	0.389	0.389	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.064	0.026	15.110	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.044	0.023	9.925	0.267	0.267	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.036	-0.022	11.693	0.190	0.190	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.018	0.017	13.751	-0.348	-0.348	0.000	0.000	0.000	0.000
28	A	29	SER	0	0.054	0.021	10.921	-0.255	-0.255	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.024	-0.003	9.547	-0.104	-0.104	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.046	-0.034	12.028	-0.653	-0.653	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.067	0.024	15.091	-0.641	-0.641	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.000	0.005	11.338	-0.663	-0.663	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.044	-0.030	13.309	-0.573	-0.573	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.002	0.008	15.385	-0.745	-0.745	0.000	0.000	0.000	0.000
35	A	36	CYS	0	-0.002	-0.010	15.292	-0.634	-0.634	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.003	0.000	15.065	-0.444	-0.444	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.005	0.009	16.984	-0.507	-0.507	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.041	0.021	20.341	-0.495	-0.495	0.000	0.000	0.000	0.000
39	A	40	GLH	0	-0.041	-0.057	16.372	-0.322	-0.322	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.049	-0.018	20.270	-0.259	-0.259	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.002	-0.004	22.040	-0.416	-0.416	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.051	0.040	23.075	-0.425	-0.425	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.005	-0.022	20.556	-0.562	-0.562	0.000	0.000	0.000	0.000
44	A	45	PHE	0	-0.099	-0.034	24.565	-0.352	-0.352	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.025	-0.025	27.446	-0.489	-0.489	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.805	0.920	24.683	-10.762	-10.762	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.879	0.928	26.801	-10.001	-10.001	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.891	0.969	31.401	-8.407	-8.407	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.929	0.964	33.723	-6.940	-6.940	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.068	-0.043	37.408	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.028	0.015	33.256	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.805	-0.914	33.776	7.742	7.742	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.966	-0.977	34.956	7.683	7.683	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.013	0.005	32.292	0.035	0.035	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.811	-0.905	29.614	9.589	9.589	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.009	-0.005	28.945	0.315	0.315	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.732	-0.846	28.041	10.226	10.226	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.007	0.009	26.530	0.448	0.448	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.879	-0.945	24.385	10.622	10.622	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.716	0.820	23.051	-10.382	-10.382	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.008	0.011	22.212	0.465	0.465	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.039	-0.026	19.596	0.578	0.578	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.910	-0.948	18.155	14.646	14.646	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.010	0.007	17.427	0.732	0.732	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.061	-0.039	17.015	0.650	0.650	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.782	-0.838	13.293	17.585	17.585	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.840	-0.912	12.592	18.689	18.689	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.017	-0.014	12.900	0.966	0.966	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.824	0.902	10.465	-16.651	-16.651	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.012	0.009	7.836	1.644	1.644	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.874	0.933	8.307	-14.592	-14.592	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.005	0.010	9.583	1.140	1.140	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.006	-0.028	5.483	0.680	0.680	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.852	-0.898	5.271	33.555	33.555	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.012	-0.021	6.323	2.164	2.164	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.032	0.027	6.964	-0.401	-0.401	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.828	0.901	1.756	-99.367	-103.112	15.607	-5.764	-6.098	0.075
78	A	79	LYS	1	0.844	0.905	5.689	-28.234	-28.234	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.857	-0.915	9.003	19.858	19.858	0.000	0.000	0.000	0.000
80	A	81	MET	0	-0.025	-0.010	6.724	0.338	0.338	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.925	-0.974	5.225	48.034	48.187	-0.001	-0.002	-0.149	0.000
82	A	83	ALA	0	-0.019	-0.009	9.479	-2.183	-2.183	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.018	0.007	12.804	-2.115	-2.115	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.874	-0.938	10.258	23.072	23.072	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.797	0.883	13.195	-19.521	-19.521	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.034	0.018	14.927	-1.215	-1.215	0.000	0.000	0.000	0.000
87	A	88	MET	0	0.007	0.011	16.676	-0.885	-0.885	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.734	0.840	12.664	-23.966	-23.966	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.025	0.013	18.220	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.024	0.008	20.981	-0.772	-0.772	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.917	0.962	21.540	-14.576	-14.576	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.108	-0.064	22.623	-0.308	-0.308	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.052	-0.064	24.978	-0.383	-0.383	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.795	-0.922	25.686	11.391	11.391	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.033	-0.004	26.939	0.008	0.008	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.795	-0.866	21.814	13.520	13.520	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.031	0.034	21.710	0.646	0.646	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.012	0.014	22.291	0.513	0.513	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.046	-0.033	19.663	0.464	0.464	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.011	0.007	18.032	0.513	0.513	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.037	0.004	18.588	0.671	0.671	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.810	0.905	20.641	-11.701	-11.701	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.815	-0.874	15.788	18.182	18.182	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.031	0.000	15.909	0.569	0.569	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.012	-0.008	16.938	0.170	0.170	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.054	-0.041	17.169	-0.560	-0.560	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.010	0.022	11.980	0.035	0.035	0.000	0.000	0.000	0.000
108	A	109	PRO	0	0.027	0.020	14.889	-0.093	-0.093	0.000	0.000	0.000	0.000
109	A	110	MET	0	0.011	0.002	16.701	-0.525	-0.525	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.858	-0.931	14.873	16.186	16.186	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.044	-0.014	13.061	-0.343	-0.343	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.011	-0.014	15.632	-0.601	-0.601	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.753	0.854	18.566	-14.388	-14.388	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.020	0.014	14.385	-0.438	-0.438	0.000	0.000	0.000	0.000
115	A	116	MET	0	-0.025	-0.003	16.386	-0.579	-0.579	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.901	0.947	19.895	-12.647	-12.647	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.928	-0.969	19.683	12.655	12.655	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.037	-0.027	18.833	-0.361	-0.361	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.033	0.010	21.498	-0.427	-0.427	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.006	-0.019	24.827	-0.705	-0.705	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.769	-0.856	22.413	10.739	10.739	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.020	0.002	22.997	-0.303	-0.303	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.749	-0.840	26.233	8.581	8.581	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.798	0.900	26.976	-10.414	-10.414	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.031	-0.025	24.148	-0.245	-0.245	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.021	-0.009	28.735	-0.225	-0.225	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.943	-0.978	31.295	7.791	7.791	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.091	-0.054	31.964	-0.254	-0.254	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.038	0.019	29.968	0.022	0.022	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.053	-0.055	30.081	-0.532	-0.532	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.999	0.988	31.547	-7.863	-7.863	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.109	-0.044	33.018	-0.048	-0.048	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.034	0.014	26.697	0.062	0.062	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.043	0.035	28.706	0.284	0.284	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.041	0.012	29.176	0.082	0.082	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.896	-0.953	24.731	10.574	10.574	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.025	0.008	25.059	0.388	0.388	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.000	-0.001	26.288	0.195	0.195	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.027	-0.008	24.655	0.007	0.007	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.003	0.002	22.112	0.321	0.321	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.007	0.001	23.100	0.322	0.322	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.801	-0.899	25.483	9.900	9.900	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.058	-0.022	19.767	0.201	0.201	0.000	0.000	0.000	0.000
144	A	145	CYS	0	-0.025	-0.011	20.912	0.264	0.264	0.000	0.000	0.000	0.000
145	A	146	HIS	0	-0.018	-0.024	21.974	0.438	0.438	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.024	0.012	22.473	0.055	0.055	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.005	0.005	16.944	0.236	0.236	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.017	0.011	19.887	0.267	0.267	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.020	-0.017	21.926	0.085	0.085	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.073	-0.036	18.054	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.735	-0.905	15.487	17.060	17.060	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.817	0.906	19.550	-10.263	-10.263	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.029	-0.015	22.709	-0.211	-0.211	0.000	0.000	0.000	0.000
154	A	155	ASN	0	-0.044	-0.010	17.723	-0.291	-0.291	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.036	0.019	20.386	0.139	0.139	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.026	-0.019	21.743	-0.258	-0.258	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.088	-0.045	20.058	-0.352	-0.352	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.015	-0.017	18.618	0.049	0.049	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.036	0.014	22.665	-0.322	-0.322	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.777	0.893	25.570	-11.711	-11.711	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.865	-0.915	24.658	11.084	11.084	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.053	-0.003	23.163	-0.065	-0.065	0.000	0.000	0.000	0.000
163	A	164	SER	0	0.018	0.003	27.388	-0.372	-0.372	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.802	-0.890	28.518	10.114	10.114	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.921	-0.974	30.125	8.858	8.858	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.009	0.002	31.513	0.103	0.103	0.000	0.000	0.000	0.000
167	A	168	PHE	0	0.010	-0.002	22.169	0.021	0.021	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.884	0.944	27.574	-9.653	-9.653	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.855	0.920	29.026	-9.001	-9.001	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.008	-0.022	28.397	-0.303	-0.303	0.000	0.000	0.000	0.000
171	A	172	MET	0	0.029	0.027	21.626	0.026	0.026	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.031	-0.028	26.129	0.148	0.148	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.831	-0.900	28.650	8.871	8.871	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.824	-0.879	23.407	12.356	12.356	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.028	-0.013	24.038	0.080	0.080	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.930	-0.961	26.209	8.862	8.862	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.950	-0.974	28.568	9.380	9.380	0.000	0.000	0.000	0.000
178	A	179	GLN	0	-0.027	-0.015	23.377	0.347	0.347	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.756	-0.849	26.259	10.045	10.045	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.013	0.007	27.770	-0.138	-0.138	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.035	-0.026	27.440	0.091	0.091	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.025	0.013	23.058	-0.122	-0.122	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.814	-0.910	27.118	9.472	9.472	0.000	0.000	0.000	0.000
184	A	185	GLY	0	-0.043	-0.011	30.125	-0.224	-0.224	0.000	0.000	0.000	0.000
185	A	186	CYS	0	-0.035	-0.027	28.308	-0.176	-0.176	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.008	-0.004	28.003	-0.212	-0.212	0.000	0.000	0.000	0.000
187	A	188	GLN	0	-0.031	-0.022	29.730	-0.241	-0.241	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.721	0.834	32.091	-8.985	-8.985	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.033	0.029	28.818	-0.179	-0.179	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.861	0.922	30.740	-9.450	-9.450	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.912	0.958	33.424	-7.589	-7.589	0.000	0.000	0.000	0.000
192	A	193	MET	0	-0.061	-0.027	34.538	-0.151	-0.151	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.020	-0.009	30.746	-0.073	-0.073	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.923	-0.955	34.910	7.436	7.436	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.044	0.012	36.593	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.032	0.001	32.483	-0.132	-0.132	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.055	-0.016	35.543	0.007	0.007	0.000	0.000	0.000	0.000
198	A	199	TRP	0	-0.047	-0.019	37.350	-0.080	-0.080	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.112	-0.059	40.297	-0.174	-0.174	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.001	0.006	39.957	0.060	0.060	0.000	0.000	0.000	0.000

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