FMO DATABASE

FMODB ID: JLQJ9

Calculation Name: 2P8T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P8T

Chain ID: A

ChEMBL ID:

UniProt ID: O58461

Base Structure: X-ray

Registration Date: 2023-06-22

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	186
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2066305.250962
FMO2-HF: Nuclear repulsion	1993880.095565
FMO2-HF: Total energy	-72425.155397
FMO2-MP2: Total energy	-72640.812931

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:14:GLU)

Summations of interaction energy for fragment #1(A:14: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.
-110.423	-118.097	29.299	-12.079	-9.547	0.112

Interaction energy analysis for fragmet #1(A:14:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.883 / q_NPA : -0.931

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	16	THR	0	-0.014	-0.026	3.870	-1.623	0.273	-0.021	-1.023	-0.852	0.003
4	A	17	VAL	0	0.056	0.021	7.245	0.077	0.077	0.000	0.000	0.000	0.000
5	A	18	GLU	-1	-0.752	-0.874	10.440	20.352	20.352	0.000	0.000	0.000	0.000
6	A	19	ASP	-1	-0.752	-0.843	7.031	29.779	29.779	0.000	0.000	0.000	0.000
7	A	20	VAL	0	-0.044	-0.018	8.829	-0.256	-0.256	0.000	0.000	0.000	0.000
8	A	21	LEU	0	0.018	0.013	11.072	-1.054	-1.054	0.000	0.000	0.000	0.000
9	A	22	ALA	0	0.033	0.022	12.258	-0.871	-0.871	0.000	0.000	0.000	0.000
10	A	23	VAL	0	-0.034	-0.023	10.618	-0.675	-0.675	0.000	0.000	0.000	0.000
11	A	24	ILE	0	0.000	0.004	13.698	-0.949	-0.949	0.000	0.000	0.000	0.000
12	A	25	PHE	0	0.029	0.015	16.675	-0.901	-0.901	0.000	0.000	0.000	0.000
13	A	26	LEU	0	-0.004	-0.001	14.027	-0.835	-0.835	0.000	0.000	0.000	0.000
14	A	27	LEU	0	-0.060	-0.026	15.321	-0.572	-0.572	0.000	0.000	0.000	0.000
15	A	28	LYS	1	0.835	0.913	18.972	-12.820	-12.820	0.000	0.000	0.000	0.000
16	A	29	GLU	-1	-0.856	-0.911	21.500	13.062	13.062	0.000	0.000	0.000	0.000
17	A	30	PRO	0	-0.014	-0.010	20.963	0.726	0.726	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.006	0.007	17.486	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	32	GLY	0	0.024	0.007	17.766	0.573	0.573	0.000	0.000	0.000	0.000
20	A	33	ARG	1	0.812	0.855	11.169	-25.820	-25.820	0.000	0.000	0.000	0.000
21	A	34	LYS	1	0.832	0.914	12.278	-16.145	-16.145	0.000	0.000	0.000	0.000
22	A	35	GLN	0	0.096	0.043	14.084	0.778	0.778	0.000	0.000	0.000	0.000
23	A	36	ILE	0	0.022	0.018	10.635	0.011	0.011	0.000	0.000	0.000	0.000
24	A	37	SER	0	0.005	-0.004	8.737	0.078	0.078	0.000	0.000	0.000	0.000
25	A	38	GLU	-1	-0.869	-0.917	11.028	18.518	18.518	0.000	0.000	0.000	0.000
26	A	39	ARG	1	0.830	0.908	14.119	-16.675	-16.675	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.007	0.001	8.891	-0.575	-0.575	0.000	0.000	0.000	0.000
28	A	41	GLU	-1	-0.799	-0.876	10.635	21.372	21.372	0.000	0.000	0.000	0.000
29	A	42	LEU	0	0.008	0.024	4.955	2.613	2.613	0.000	0.000	0.000	0.000
30	A	43	GLY	0	0.057	0.019	5.138	-2.871	-2.836	-0.001	-0.002	-0.032	0.000
31	A	44	GLU	-1	-0.740	-0.844	5.422	33.323	33.337	-0.001	0.000	-0.013	0.000
32	A	45	GLY	0	0.000	0.005	3.535	-8.772	-7.767	0.041	-0.529	-0.517	0.003
33	A	46	SER	0	0.049	-0.005	1.564	-35.729	-45.918	28.998	-11.662	-7.148	0.091
34	A	47	VAL	0	-0.003	0.007	3.250	-13.277	-13.980	0.284	1.169	-0.750	0.015
35	A	48	ARG	1	0.755	0.853	6.564	-41.138	-41.138	0.000	0.000	0.000	0.000
36	A	49	THR	0	0.026	0.005	4.099	-9.341	-9.073	-0.001	-0.032	-0.235	0.000
37	A	50	LEU	0	0.038	0.038	5.553	-5.008	-5.008	0.000	0.000	0.000	0.000
38	A	51	LEU	0	-0.007	-0.009	7.000	-4.124	-4.124	0.000	0.000	0.000	0.000
39	A	52	ARG	1	0.822	0.914	9.358	-30.075	-30.075	0.000	0.000	0.000	0.000
40	A	53	LYS	1	0.947	1.000	8.524	-24.894	-24.894	0.000	0.000	0.000	0.000
41	A	54	LEU	0	0.059	0.013	10.596	-1.985	-1.985	0.000	0.000	0.000	0.000
42	A	55	SER	0	-0.035	-0.008	12.828	-2.145	-2.145	0.000	0.000	0.000	0.000
43	A	56	HIS	0	-0.024	-0.028	11.721	-0.878	-0.878	0.000	0.000	0.000	0.000
44	A	57	LEU	0	-0.024	0.008	12.632	-0.877	-0.877	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.798	-0.897	16.289	13.262	13.262	0.000	0.000	0.000	0.000
46	A	59	ILE	0	0.034	0.058	14.492	-0.522	-0.522	0.000	0.000	0.000	0.000
47	A	60	ILE	0	0.000	-0.001	13.537	-0.299	-0.299	0.000	0.000	0.000	0.000
48	A	61	ARG	1	0.778	0.879	17.458	-15.726	-15.726	0.000	0.000	0.000	0.000
49	A	62	SER	0	0.012	-0.026	17.787	0.532	0.532	0.000	0.000	0.000	0.000
50	A	63	LYN	0	-0.017	0.040	19.422	0.186	0.186	0.000	0.000	0.000	0.000
51	A	64	GLN	0	0.026	0.008	23.041	-0.207	-0.207	0.000	0.000	0.000	0.000
52	A	65	ARG	1	0.891	0.940	18.349	-17.141	-17.141	0.000	0.000	0.000	0.000
53	A	66	GLY	0	-0.020	-0.012	19.929	0.785	0.785	0.000	0.000	0.000	0.000
54	A	67	HIS	0	0.001	-0.004	14.209	-1.433	-1.433	0.000	0.000	0.000	0.000
55	A	68	PHE	0	0.039	0.012	18.641	-0.245	-0.245	0.000	0.000	0.000	0.000
56	A	69	LEU	0	0.030	0.024	17.760	0.550	0.550	0.000	0.000	0.000	0.000
57	A	70	THR	0	-0.061	-0.041	20.040	-0.608	-0.608	0.000	0.000	0.000	0.000
58	A	71	LEU	0	0.037	0.011	22.158	-0.094	-0.094	0.000	0.000	0.000	0.000
59	A	72	LYS	1	0.892	0.961	17.657	-15.416	-15.416	0.000	0.000	0.000	0.000
60	A	73	GLY	0	0.032	-0.001	19.504	0.135	0.135	0.000	0.000	0.000	0.000
61	A	74	LYS	1	0.765	0.862	20.339	-11.075	-11.075	0.000	0.000	0.000	0.000
62	A	75	GLU	-1	-0.812	-0.899	23.553	10.925	10.925	0.000	0.000	0.000	0.000
63	A	76	ILE	0	-0.035	-0.014	17.746	-0.087	-0.087	0.000	0.000	0.000	0.000
64	A	77	ARG	1	0.746	0.836	20.855	-13.469	-13.469	0.000	0.000	0.000	0.000
65	A	78	ASP	-1	-0.797	-0.875	22.006	10.970	10.970	0.000	0.000	0.000	0.000
66	A	79	LYS	1	0.854	0.911	22.920	-11.880	-11.880	0.000	0.000	0.000	0.000
67	A	80	LEU	0	-0.010	0.011	18.092	-0.094	-0.094	0.000	0.000	0.000	0.000
68	A	81	LEU	0	-0.010	-0.011	22.659	-0.180	-0.180	0.000	0.000	0.000	0.000
69	A	82	SER	0	-0.086	-0.044	25.807	-0.457	-0.457	0.000	0.000	0.000	0.000
70	A	83	MET	0	-0.003	0.006	22.841	-0.088	-0.088	0.000	0.000	0.000	0.000
71	A	84	PHE	0	-0.013	-0.006	20.234	0.217	0.217	0.000	0.000	0.000	0.000
72	A	85	SER	0	0.052	0.028	25.282	-0.227	-0.227	0.000	0.000	0.000	0.000
73	A	86	GLU	-1	-0.745	-0.856	24.293	12.949	12.949	0.000	0.000	0.000	0.000
74	A	87	PRO	0	-0.038	-0.002	20.441	-0.264	-0.264	0.000	0.000	0.000	0.000
75	A	88	ILE	0	-0.029	0.001	23.405	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	89	GLY	0	0.001	0.009	24.259	0.167	0.167	0.000	0.000	0.000	0.000
77	A	90	VAL	0	-0.034	-0.023	25.054	-0.597	-0.597	0.000	0.000	0.000	0.000
78	A	91	SER	0	-0.049	-0.039	26.340	0.258	0.258	0.000	0.000	0.000	0.000
79	A	92	VAL	0	0.040	0.018	27.577	-0.358	-0.358	0.000	0.000	0.000	0.000
80	A	93	ASP	-1	-0.827	-0.899	28.809	9.747	9.747	0.000	0.000	0.000	0.000
81	A	94	GLY	0	-0.021	-0.002	30.406	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	95	TYR	0	-0.020	0.003	24.744	0.338	0.338	0.000	0.000	0.000	0.000
83	A	96	PRO	0	-0.013	0.005	22.159	-0.336	-0.336	0.000	0.000	0.000	0.000
84	A	97	GLY	0	0.061	0.001	23.011	0.303	0.303	0.000	0.000	0.000	0.000
85	A	98	ILE	0	-0.075	-0.026	19.924	0.069	0.069	0.000	0.000	0.000	0.000
86	A	99	ALA	0	0.012	0.016	23.184	-0.136	-0.136	0.000	0.000	0.000	0.000
87	A	100	ILE	0	-0.025	-0.023	20.101	0.326	0.326	0.000	0.000	0.000	0.000
88	A	101	VAL	0	0.021	0.025	24.634	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	102	VAL	0	-0.052	-0.042	24.085	0.474	0.474	0.000	0.000	0.000	0.000
90	A	103	LYS	1	0.825	0.914	26.727	-10.582	-10.582	0.000	0.000	0.000	0.000
91	A	104	ASN	0	-0.008	-0.007	28.889	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	105	PRO	0	-0.015	0.009	28.355	0.261	0.261	0.000	0.000	0.000	0.000
93	A	106	PRO	0	0.000	0.010	26.508	-0.328	-0.328	0.000	0.000	0.000	0.000
94	A	107	GLU	-1	-0.796	-0.894	29.777	8.823	8.823	0.000	0.000	0.000	0.000
95	A	108	PHE	0	-0.054	-0.029	27.458	0.408	0.408	0.000	0.000	0.000	0.000
96	A	109	LYS	1	0.882	0.920	28.252	-9.343	-9.343	0.000	0.000	0.000	0.000
97	A	110	SER	0	0.018	-0.019	27.649	0.292	0.292	0.000	0.000	0.000	0.000
98	A	111	ILE	0	-0.002	0.002	27.060	0.345	0.345	0.000	0.000	0.000	0.000
99	A	112	GLU	-1	-0.865	-0.937	25.068	10.497	10.497	0.000	0.000	0.000	0.000
100	A	113	LEU	0	0.010	0.001	22.556	0.576	0.576	0.000	0.000	0.000	0.000
101	A	114	ARG	1	0.819	0.898	22.176	-10.462	-10.462	0.000	0.000	0.000	0.000
102	A	115	ASP	-1	-0.817	-0.890	22.383	11.789	11.789	0.000	0.000	0.000	0.000
103	A	116	GLU	-1	-0.854	-0.908	17.848	15.371	15.371	0.000	0.000	0.000	0.000
104	A	117	ALA	0	0.002	-0.002	17.680	0.884	0.884	0.000	0.000	0.000	0.000
105	A	118	ILE	0	-0.015	-0.006	17.947	0.643	0.643	0.000	0.000	0.000	0.000
106	A	119	LYS	1	0.801	0.891	16.168	-13.222	-13.222	0.000	0.000	0.000	0.000
107	A	120	PHE	0	-0.048	-0.035	10.659	1.435	1.435	0.000	0.000	0.000	0.000
108	A	121	ASP	-1	-0.822	-0.893	13.865	20.314	20.314	0.000	0.000	0.000	0.000
109	A	122	ALA	0	-0.053	-0.017	16.074	-0.333	-0.333	0.000	0.000	0.000	0.000
110	A	123	LYS	1	0.780	0.871	19.494	-12.508	-12.508	0.000	0.000	0.000	0.000
111	A	124	GLY	0	-0.010	-0.010	22.506	-0.509	-0.509	0.000	0.000	0.000	0.000
112	A	125	ALA	0	0.004	-0.014	22.814	0.467	0.467	0.000	0.000	0.000	0.000
113	A	126	MET	0	-0.051	-0.009	24.934	-0.513	-0.513	0.000	0.000	0.000	0.000
114	A	127	ILE	0	0.000	0.003	24.280	0.332	0.332	0.000	0.000	0.000	0.000
115	A	128	LEU	0	-0.010	0.009	27.953	-0.271	-0.271	0.000	0.000	0.000	0.000
116	A	129	THR	0	0.000	-0.009	30.801	0.162	0.162	0.000	0.000	0.000	0.000
117	A	130	VAL	0	-0.040	-0.005	33.460	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	131	LYS	1	0.890	0.932	36.292	-7.025	-7.025	0.000	0.000	0.000	0.000
119	A	132	ASP	-1	-0.874	-0.914	40.063	6.766	6.766	0.000	0.000	0.000	0.000
120	A	133	ASN	0	-0.074	-0.049	39.668	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.834	-0.900	39.377	7.557	7.557	0.000	0.000	0.000	0.000
122	A	135	ILE	0	0.016	0.006	32.813	0.101	0.101	0.000	0.000	0.000	0.000
123	A	136	VAL	0	-0.028	-0.008	35.751	-0.105	-0.105	0.000	0.000	0.000	0.000
124	A	137	PHE	0	0.028	-0.005	32.683	0.337	0.337	0.000	0.000	0.000	0.000
125	A	138	PRO	0	-0.024	-0.005	32.352	-0.231	-0.231	0.000	0.000	0.000	0.000
126	A	139	GLU	-1	-1.008	-0.997	35.691	8.021	8.021	0.000	0.000	0.000	0.000
127	A	140	ASP	-1	-0.797	-0.900	38.114	7.491	7.491	0.000	0.000	0.000	0.000
128	A	141	PHE	0	-0.049	-0.025	38.250	-0.168	-0.168	0.000	0.000	0.000	0.000
129	A	142	ARG	1	0.881	0.926	36.049	-8.125	-8.125	0.000	0.000	0.000	0.000
130	A	143	PRO	0	0.023	-0.004	38.616	0.259	0.259	0.000	0.000	0.000	0.000
131	A	144	LEU	0	0.004	0.002	32.402	0.003	0.003	0.000	0.000	0.000	0.000
132	A	145	LYS	1	0.791	0.883	36.337	-7.240	-7.240	0.000	0.000	0.000	0.000
133	A	146	GLU	-1	-0.850	-0.933	38.531	7.202	7.202	0.000	0.000	0.000	0.000
134	A	147	MET	0	-0.084	-0.007	34.994	-0.088	-0.088	0.000	0.000	0.000	0.000
135	A	148	TYR	0	-0.042	-0.054	32.124	0.064	0.064	0.000	0.000	0.000	0.000
136	A	149	PRO	0	0.038	0.023	35.301	0.150	0.150	0.000	0.000	0.000	0.000
137	A	150	GLU	-1	-0.861	-0.933	34.830	8.251	8.251	0.000	0.000	0.000	0.000
138	A	151	VAL	0	-0.019	0.003	29.911	0.210	0.210	0.000	0.000	0.000	0.000
139	A	152	ALA	0	0.028	0.010	32.445	0.119	0.119	0.000	0.000	0.000	0.000
140	A	153	LYS	1	0.825	0.893	34.804	-8.091	-8.091	0.000	0.000	0.000	0.000
141	A	154	LYS	1	0.831	0.916	29.018	-10.365	-10.365	0.000	0.000	0.000	0.000
142	A	155	ILE	0	-0.021	0.001	29.541	0.340	0.340	0.000	0.000	0.000	0.000
143	A	156	VAL	0	0.006	-0.003	31.347	-0.322	-0.322	0.000	0.000	0.000	0.000
144	A	157	ASP	-1	-0.865	-0.940	29.617	10.351	10.351	0.000	0.000	0.000	0.000
145	A	158	TYR	0	-0.043	-0.024	31.196	0.355	0.355	0.000	0.000	0.000	0.000
146	A	159	GLU	-1	-0.933	-0.959	33.387	7.920	7.920	0.000	0.000	0.000	0.000
147	A	160	ASP	-1	-0.781	-0.910	35.590	7.684	7.684	0.000	0.000	0.000	0.000
148	A	161	GLY	0	-0.022	-0.006	36.093	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	162	ASP	-1	-0.796	-0.887	31.328	9.486	9.486	0.000	0.000	0.000	0.000
150	A	163	ALA	0	-0.015	0.002	28.245	-0.143	-0.143	0.000	0.000	0.000	0.000
151	A	164	VAL	0	-0.013	-0.017	28.249	0.216	0.216	0.000	0.000	0.000	0.000
152	A	165	ILE	0	-0.018	0.013	21.930	-0.096	-0.096	0.000	0.000	0.000	0.000
153	A	166	ILE	0	0.010	-0.005	25.389	0.010	0.010	0.000	0.000	0.000	0.000
154	A	167	THR	0	-0.016	-0.011	20.272	-0.219	-0.219	0.000	0.000	0.000	0.000
155	A	168	TRP	0	0.051	0.019	23.050	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	169	ALA	0	-0.006	0.008	19.073	0.160	0.160	0.000	0.000	0.000	0.000
157	A	170	GLU	-1	-0.760	-0.871	19.381	12.819	12.819	0.000	0.000	0.000	0.000
158	A	171	THR	0	-0.053	-0.048	15.921	-0.287	-0.287	0.000	0.000	0.000	0.000
159	A	172	PRO	0	0.042	-0.001	18.922	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	173	ALA	0	-0.001	0.020	13.613	-0.118	-0.118	0.000	0.000	0.000	0.000
161	A	174	LYS	1	0.831	0.904	13.511	-20.131	-20.131	0.000	0.000	0.000	0.000
162	A	175	ALA	0	0.021	0.042	15.928	-0.218	-0.218	0.000	0.000	0.000	0.000
163	A	176	LEU	0	0.000	0.008	15.488	-0.251	-0.251	0.000	0.000	0.000	0.000
164	A	177	LYS	1	0.852	0.912	8.537	-26.372	-26.372	0.000	0.000	0.000	0.000
165	A	178	SER	0	0.002	-0.009	14.408	-0.376	-0.376	0.000	0.000	0.000	0.000
166	A	179	ALA	0	-0.003	-0.005	16.652	-0.467	-0.467	0.000	0.000	0.000	0.000
167	A	180	ILE	0	0.013	-0.004	14.736	-0.352	-0.352	0.000	0.000	0.000	0.000
168	A	181	HIS	1	0.775	0.868	13.974	-17.327	-17.327	0.000	0.000	0.000	0.000
169	A	182	VAL	0	0.004	-0.004	16.094	-0.331	-0.331	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.023	0.009	19.190	-0.483	-0.483	0.000	0.000	0.000	0.000
171	A	184	TYR	0	-0.019	-0.018	15.361	-0.148	-0.148	0.000	0.000	0.000	0.000
172	A	185	ILE	0	-0.039	-0.028	18.150	-0.377	-0.377	0.000	0.000	0.000	0.000
173	A	186	LEU	0	-0.018	-0.013	20.079	-0.404	-0.404	0.000	0.000	0.000	0.000
174	A	187	LYS	1	0.831	0.914	21.573	-11.103	-11.103	0.000	0.000	0.000	0.000
175	A	188	LYS	1	0.807	0.904	18.355	-12.357	-12.357	0.000	0.000	0.000	0.000
176	A	189	GLU	-1	-0.848	-0.917	19.954	12.206	12.206	0.000	0.000	0.000	0.000
177	A	190	GLU	-1	-0.851	-0.913	22.403	10.444	10.444	0.000	0.000	0.000	0.000
178	A	191	ILE	0	-0.043	-0.014	16.507	0.173	0.173	0.000	0.000	0.000	0.000
179	A	192	THR	0	-0.004	-0.016	18.713	0.036	0.036	0.000	0.000	0.000	0.000
180	A	193	PRO	0	0.061	0.005	17.660	0.827	0.827	0.000	0.000	0.000	0.000
181	A	194	GLU	-1	-0.837	-0.908	16.315	14.183	14.183	0.000	0.000	0.000	0.000
182	A	195	ILE	0	0.000	-0.003	13.721	0.966	0.966	0.000	0.000	0.000	0.000
183	A	196	LEU	0	-0.002	-0.005	12.449	1.534	1.534	0.000	0.000	0.000	0.000
184	A	197	GLU	-1	-0.856	-0.920	11.858	17.324	17.324	0.000	0.000	0.000	0.000
185	A	198	VAL	0	-0.028	-0.025	9.093	0.972	0.972	0.000	0.000	0.000	0.000
186	A	199	VAL	0	-0.016	0.009	6.096	2.416	2.416	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:GLU)