FMO DATABASE

FMODB ID: LL9K9

Calculation Name: 1BVE-AB-NMR60-Model28

Preferred Name: Gag-Pol polyprotein

Target Type: SINGLE PROTEIN

Ligand Name: [4-r-(-4-alpha,5-alpha,6-beta,7-beta)]-hexahydro-5,6-bis(hydroxy)-[1,3-bis([4-hydroxymethyl-phenyl]methyl)-4,7-bis(phen ylmethyl)]-2h-1,3-diazepinone

ligand 3-letter code: DMP

PDB ID: 1BVE

Chain ID: AB

ChEMBL ID: CHEMBL3638360

UniProt ID: P04585

Base Structure: NMR

Registration Date: 2019-08-16

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	199
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2268634.477596
FMO2-HF: Nuclear repulsion	2192156.764758
FMO2-HF: Total energy	-76477.712839
FMO2-MP2: Total energy	-76703.262546

3D Structure

Snapshot

Ligand structure

DMP

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.
-165.526	-221.116	264.744	-86.855	-122.309	0.054

Interactive mode: IFIE and PIEDA for fragment #199(B:100:DMP )

Summations of interaction energy for fragment #199(B:100:DMP )

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.
-165.526	-221.116	264.744	-86.855	-122.309	-0.054

Interaction energy analysis for fragmet #199(B:100:DMP )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.172

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].
1	A	1	PRO	1	0.844	0.904	17.926	1.209	1.209	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.017	0.033	17.979	-0.087	-0.087	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.006	0.016	13.684	0.098	0.098	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.050	0.020	15.326	-0.146	-0.146	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.031	-0.025	16.039	-0.071	-0.071	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.022	0.004	14.452	0.009	0.009	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.002	0.005	12.497	0.090	0.090	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.913	0.956	5.676	0.687	0.687	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.045	0.032	8.756	0.370	0.370	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.021	-0.008	8.520	-0.342	-0.342	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.020	-0.008	11.695	0.216	0.216	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.013	-0.013	13.511	0.027	0.027	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.007	0.011	11.043	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.934	0.948	14.860	0.476	0.476	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.049	0.036	10.600	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.025	0.011	14.894	0.077	0.077	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.055	-0.024	17.210	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.049	0.019	16.771	0.055	0.055	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.043	-0.025	17.126	-0.079	-0.079	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.907	0.961	12.298	-0.139	-0.139	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.892	-0.935	10.784	-0.686	-0.686	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.021	-0.003	9.392	0.066	0.066	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.016	0.008	3.608	-0.134	0.563	0.017	-0.092	-0.622	0.000
24	A	24	LEU	0	-0.025	-0.020	6.003	-1.567	-1.567	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.695	-0.783	1.345	-51.355	-90.556	77.676	-31.502	-6.974	-0.106
26	A	26	THR	0	-0.074	-0.010	4.432	0.660	0.883	-0.001	-0.028	-0.195	0.000
27	A	27	GLY	0	0.016	0.021	2.356	0.814	1.718	0.670	-0.741	-0.833	-0.001
28	A	28	ALA	0	-0.037	0.008	2.083	1.069	0.983	8.775	-2.428	-6.261	0.003
29	A	29	ASP	-1	-0.882	-0.957	2.649	-6.896	-4.734	0.152	-0.625	-1.689	-0.001
30	A	30	ASP	-1	-0.879	-0.971	2.599	1.115	3.317	1.101	-1.114	-2.190	0.010
31	A	31	THR	0	-0.087	-0.045	3.108	-5.264	-3.866	0.173	-0.640	-0.931	-0.007
32	A	32	VAL	0	-0.017	0.005	2.396	-0.933	1.238	1.558	-0.819	-2.910	0.003
33	A	33	LEU	0	-0.014	-0.026	3.762	-0.880	-0.681	0.014	-0.028	-0.186	0.000
34	A	34	GLU	-1	-0.952	-0.980	7.494	1.725	1.725	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.927	-0.976	9.144	1.485	1.485	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.065	-0.040	12.317	-0.181	-0.181	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.043	-0.016	14.648	0.096	0.096	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.009	0.005	11.625	-0.079	-0.079	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.002	0.011	15.397	0.026	0.026	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.029	-0.017	16.469	0.053	0.053	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.948	0.978	17.088	-0.266	-0.266	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.058	0.066	12.538	0.041	0.041	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.937	0.946	12.337	-0.880	-0.880	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.024	0.011	11.401	0.166	0.166	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.904	0.957	7.350	-2.166	-2.166	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.005	-0.030	8.236	-0.189	-0.189	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.011	0.025	2.683	-3.768	-1.010	1.717	-0.974	-3.501	0.013
48	A	48	GLY	0	0.041	0.005	4.315	0.164	0.513	0.000	-0.061	-0.288	0.000
49	A	49	GLY	0	-0.007	0.000	2.039	-4.962	-4.060	8.397	-4.690	-4.609	0.020
50	A	50	ILE	0	-0.022	-0.005	1.975	-5.352	-21.184	37.962	-1.973	-20.158	0.030
51	A	51	GLY	0	0.021	-0.007	3.911	0.430	1.283	0.010	-0.170	-0.692	0.001
52	A	52	GLY	0	-0.002	0.006	6.181	-2.310	-2.310	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.009	-0.017	6.276	1.565	1.565	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.006	0.039	5.639	-0.778	-0.778	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.954	0.977	8.328	-2.370	-2.370	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.026	0.008	5.468	0.070	0.070	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.909	0.952	8.559	-1.312	-1.312	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.037	0.010	6.307	0.351	0.351	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.011	-0.005	8.918	-0.140	-0.140	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.840	-0.934	10.733	0.792	0.792	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.045	-0.034	12.111	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.020	-0.007	11.713	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.070	-0.053	13.494	-0.097	-0.097	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.022	0.013	10.142	0.054	0.054	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.933	-0.973	13.916	-0.696	-0.696	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.046	0.017	11.423	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.052	-0.029	15.770	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.021	0.004	18.888	0.026	0.026	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.059	0.040	18.340	0.065	0.065	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.919	0.945	17.714	0.305	0.305	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.037	0.026	13.583	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.032	0.000	13.975	0.052	0.052	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.040	0.012	10.397	-0.132	-0.132	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.030	-0.008	7.306	-0.116	-0.116	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.001	0.006	6.737	0.120	0.120	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.027	-0.015	2.888	-0.470	0.170	0.088	-0.106	-0.622	0.000
77	A	77	VAL	0	-0.002	0.010	6.141	-0.190	-0.190	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.018	-0.003	8.521	0.158	0.158	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.012	0.024	9.136	-0.268	-0.268	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.096	-0.014	4.204	0.857	1.159	0.000	-0.036	-0.267	0.000
81	A	81	PRO	0	0.074	0.032	1.978	-1.098	-1.300	2.654	-0.586	-1.866	-0.001
82	A	82	VAL	0	0.040	0.005	3.499	-1.919	-0.397	0.119	-0.360	-1.281	0.003
83	A	83	ASN	0	-0.011	-0.019	5.374	-0.098	0.032	-0.001	-0.004	-0.125	0.000
84	A	84	ILE	0	0.004	0.001	2.077	-3.251	-0.946	4.517	-1.417	-5.405	0.000
85	A	85	ILE	0	0.014	0.016	4.678	0.551	0.819	-0.001	-0.014	-0.254	0.000
86	A	86	GLY	0	0.115	0.020	4.148	-1.085	-0.947	0.000	-0.029	-0.108	0.000
87	A	87	ARG	1	0.887	0.946	4.959	3.708	3.829	-0.001	-0.004	-0.116	0.000
88	A	88	ASN	0	0.026	0.086	5.790	-0.289	-0.289	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.008	-0.005	7.578	0.313	0.313	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.021	0.000	8.397	0.281	0.281	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.054	-0.044	10.843	0.234	0.234	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.066	-0.017	12.337	0.280	0.280	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.017	-0.006	13.195	0.118	0.118	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.005	0.011	15.327	0.056	0.056	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.008	-0.015	13.007	0.018	0.018	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.087	-0.080	14.956	0.061	0.061	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.009	0.010	9.851	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.006	-0.019	14.297	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.820	-0.892	13.165	-1.470	-1.470	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.815	0.897	18.455	1.418	1.418	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.062	0.055	18.228	-0.115	-0.115	0.000	0.000	0.000	0.000
102	B	3	VAL	0	0.015	0.021	13.853	0.065	0.065	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.016	0.012	14.942	-0.152	-0.152	0.000	0.000	0.000	0.000
104	B	5	LEU	0	0.024	-0.010	15.548	-0.111	-0.111	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.018	-0.005	15.182	-0.051	-0.051	0.000	0.000	0.000	0.000
106	B	7	GLN	0	0.025	0.009	11.609	-0.051	-0.051	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.918	0.976	7.423	2.298	2.298	0.000	0.000	0.000	0.000
108	B	9	PRO	0	0.022	0.019	8.620	0.450	0.450	0.000	0.000	0.000	0.000
109	B	10	LEU	0	0.025	0.002	9.322	-0.327	-0.327	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.007	-0.007	11.802	0.349	0.349	0.000	0.000	0.000	0.000
111	B	12	THR	0	0.010	-0.007	14.156	-0.082	-0.082	0.000	0.000	0.000	0.000
112	B	13	ILE	0	0.012	0.016	11.740	0.079	0.079	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.949	0.968	15.198	0.953	0.953	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.060	0.035	11.023	-0.026	-0.026	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.017	-0.003	15.505	0.101	0.101	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.058	-0.020	18.220	0.088	0.088	0.000	0.000	0.000	0.000
117	B	18	GLN	0	-0.047	-0.019	17.633	0.045	0.045	0.000	0.000	0.000	0.000
118	B	19	LEU	0	0.013	-0.011	17.491	-0.062	-0.062	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.898	0.962	12.995	0.830	0.830	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.887	-0.943	11.770	-1.450	-1.450	0.000	0.000	0.000	0.000
121	B	22	ALA	0	-0.030	-0.015	9.688	-0.059	-0.059	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.009	0.001	4.420	0.339	0.635	0.000	-0.013	-0.283	0.000
123	B	24	LEU	0	-0.016	-0.025	6.259	-1.443	-1.443	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.688	-0.797	1.438	-47.840	-70.606	48.779	-18.284	-7.729	-0.095
125	B	26	THR	0	-0.083	-0.094	4.556	1.264	1.434	-0.001	-0.011	-0.159	0.000
126	B	27	GLY	0	0.014	0.009	2.506	0.826	1.731	0.480	-0.660	-0.725	-0.002
127	B	28	ALA	0	-0.038	0.003	2.086	0.565	-0.765	11.964	-3.618	-7.017	0.001
128	B	29	ASP	-1	-0.834	-0.939	2.395	-4.969	-3.419	1.963	-1.007	-2.507	0.011
129	B	30	ASP	-1	-0.933	-1.004	1.978	-11.079	-10.109	5.352	-2.818	-3.505	0.003
130	B	31	THR	0	-0.032	0.002	3.161	-0.732	0.132	0.093	-0.245	-0.712	-0.005
131	B	32	VAL	0	-0.012	0.012	3.036	-0.017	1.380	0.127	-0.320	-1.203	0.001
132	B	33	LEU	0	-0.005	-0.028	4.668	-0.474	-0.377	0.000	-0.010	-0.086	0.000
133	B	34	GLU	-1	-0.899	-0.974	7.131	0.366	0.366	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.992	-0.999	8.120	0.375	0.375	0.000	0.000	0.000	0.000
135	B	36	MET	0	0.008	-0.001	11.303	-0.172	-0.172	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.029	-0.020	14.445	0.050	0.050	0.000	0.000	0.000	0.000
137	B	38	LEU	0	-0.004	0.005	13.526	-0.069	-0.069	0.000	0.000	0.000	0.000
138	B	39	PRO	0	0.008	0.020	17.088	0.062	0.062	0.000	0.000	0.000	0.000
139	B	40	GLY	0	0.072	0.022	18.447	-0.065	-0.065	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.908	0.947	17.932	0.131	0.131	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.028	0.029	13.376	-0.020	-0.020	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.965	0.969	12.980	0.246	0.246	0.000	0.000	0.000	0.000
143	B	44	PRO	0	0.000	0.016	11.818	-0.071	-0.071	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.940	0.983	6.478	0.284	0.284	0.000	0.000	0.000	0.000
145	B	46	MET	0	-0.010	-0.034	8.530	-0.059	-0.059	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.023	0.014	2.628	-3.821	-1.091	0.597	-0.923	-2.403	0.009
147	B	48	GLY	0	0.031	0.013	4.162	0.199	0.537	0.000	-0.059	-0.279	0.000
148	B	49	GLY	0	0.009	0.006	2.131	-4.841	-2.570	4.693	-3.427	-3.537	0.011
149	B	50	ILE	0	-0.023	0.008	1.990	-7.489	-20.423	36.300	-4.138	-19.229	0.044
150	B	51	GLY	0	0.010	-0.007	3.884	0.088	0.779	0.007	-0.107	-0.590	0.001
151	B	52	GLY	0	0.010	0.014	6.324	-2.079	-2.079	0.000	0.000	0.000	0.000
152	B	53	PHE	0	0.024	-0.020	5.974	1.711	1.711	0.000	0.000	0.000	0.000
153	B	54	ILE	0	-0.005	0.042	5.717	-0.706	-0.706	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.945	0.971	8.346	-1.879	-1.879	0.000	0.000	0.000	0.000
155	B	56	VAL	0	-0.007	-0.019	5.908	0.006	0.006	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.924	0.956	9.138	-0.235	-0.235	0.000	0.000	0.000	0.000
157	B	58	GLN	0	-0.034	-0.018	8.583	0.000	0.000	0.000	0.000	0.000	0.000
158	B	59	TYR	0	0.015	0.003	9.544	0.213	0.213	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.810	-0.869	10.504	-1.436	-1.436	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.081	-0.045	12.259	0.162	0.162	0.000	0.000	0.000	0.000
161	B	62	ILE	0	0.028	0.006	12.950	0.147	0.147	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.051	-0.055	13.987	-0.129	-0.129	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.020	0.012	10.226	0.055	0.055	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.955	-0.981	14.143	-1.105	-1.105	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.047	0.021	11.543	-0.074	-0.074	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.044	-0.029	15.428	0.092	0.092	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.020	0.014	18.257	0.122	0.122	0.000	0.000	0.000	0.000
168	B	69	HIS	0	0.003	0.005	18.038	0.069	0.069	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.943	0.985	17.701	0.759	0.759	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.049	0.020	13.921	0.020	0.020	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.052	0.021	14.327	0.057	0.057	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.021	0.005	10.473	-0.094	-0.094	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.038	-0.070	6.970	0.277	0.277	0.000	0.000	0.000	0.000
174	B	75	VAL	0	-0.003	0.007	7.118	-0.648	-0.648	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.022	-0.022	3.279	0.330	0.718	0.021	-0.069	-0.341	0.000
176	B	77	VAL	0	0.014	0.019	6.980	0.047	0.047	0.000	0.000	0.000	0.000
177	B	78	GLY	0	-0.001	-0.006	9.325	0.224	0.224	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.019	0.015	8.302	-0.293	-0.293	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.057	0.010	3.497	0.593	1.322	0.016	-0.235	-0.510	-0.001
180	B	81	PRO	0	0.073	0.037	1.964	-0.414	-2.392	6.366	-1.189	-3.200	-0.003
181	B	82	VAL	0	0.049	0.017	3.326	-2.289	-0.538	0.224	-0.396	-1.579	0.004
182	B	83	ASN	0	-0.058	-0.021	5.189	-0.182	-0.038	-0.001	-0.006	-0.138	0.000
183	B	84	ILE	0	-0.002	-0.001	2.508	-3.072	-0.346	2.171	-0.846	-4.051	0.000
184	B	85	ILE	0	-0.040	-0.011	5.035	0.214	0.394	-0.001	-0.007	-0.172	0.000
185	B	86	GLY	0	0.113	0.041	4.335	-0.798	-0.659	-0.001	-0.022	-0.116	0.000
186	B	87	ARG	1	0.909	0.932	5.159	2.032	2.191	-0.001	-0.004	-0.155	0.000
187	B	88	ASN	0	-0.012	0.055	5.827	-0.150	-0.150	0.000	0.000	0.000	0.000
188	B	89	LEU	0	0.007	-0.004	7.494	0.401	0.401	0.000	0.000	0.000	0.000
189	B	90	LEU	0	0.017	0.021	8.610	0.385	0.385	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.044	-0.052	10.278	0.277	0.277	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.093	-0.034	12.355	0.282	0.282	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.057	-0.024	13.136	0.140	0.140	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.023	0.028	15.267	0.095	0.095	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.005	-0.018	13.769	0.060	0.060	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.084	-0.046	15.756	0.107	0.107	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.010	0.001	9.680	-0.023	-0.023	0.000	0.000	0.000	0.000
197	B	98	ASN	0	0.032	-0.014	14.038	0.085	0.085	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.851	-0.902	12.948	-1.403	-1.403	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #199(B:100:DMP )