FMO DATABASE

FMODB ID: 3N8RL

Calculation Name: 1BVE-AB-NMR60-Model9

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
LigandResidueName	DMP
LigandFragmentNumber	199
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2277540.702271
FMO2-HF: Nuclear repulsion	2201063.176772
FMO2-HF: Total energy	-76477.525499
FMO2-MP2: Total energy	-76703.272403

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.
-157.903	-161.512	175.170	-52.721	-118.837	0.009

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.
-157.903	-161.512	175.17	-52.721	-118.837	-0.009

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 : -0.008 / q_NPA : -0.078

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	0.838	0.910	18.496	1.512	1.512	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.004	0.027	18.310	-0.177	-0.177	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.000	0.001	14.951	0.141	0.141	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.006	0.006	14.977	-0.273	-0.273	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.088	0.026	11.386	-0.209	-0.209	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.004	0.003	12.885	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.053	-0.023	12.635	0.228	0.228	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.998	0.984	9.236	1.160	1.160	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.012	0.029	8.651	0.518	0.518	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.021	-0.005	8.295	-0.315	-0.315	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.020	-0.019	11.681	0.267	0.267	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.009	-0.012	13.793	-0.055	-0.055	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.010	0.010	11.454	0.079	0.079	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.934	0.961	15.408	0.704	0.704	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.034	0.026	11.107	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.046	0.008	15.452	0.067	0.067	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.054	-0.017	17.625	0.039	0.039	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.001	-0.015	16.934	0.108	0.108	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.024	-0.017	17.380	-0.083	-0.083	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.914	0.986	11.571	0.632	0.632	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.903	-0.955	10.131	-1.082	-1.082	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.014	-0.004	9.523	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.001	-0.006	3.826	-0.374	0.324	0.018	-0.116	-0.600	0.000
24	A	24	LEU	0	-0.050	-0.023	6.201	-1.487	-1.487	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.671	-0.851	1.956	-53.919	-55.026	16.239	-7.041	-8.091	-0.082
26	A	26	THR	0	-0.103	-0.068	4.346	-0.712	-0.501	-0.001	-0.030	-0.180	0.000
27	A	27	GLY	0	0.021	0.040	2.525	2.351	3.305	0.345	-0.529	-0.770	0.003
28	A	28	ALA	0	-0.043	-0.002	2.170	3.510	2.129	11.063	-3.362	-6.319	0.002
29	A	29	ASP	-1	-0.811	-0.923	2.368	-2.063	-0.626	0.575	-0.383	-1.630	-0.002
30	A	30	ASP	-1	-0.871	-0.968	2.711	-0.859	1.144	0.461	-0.878	-1.586	0.009
31	A	31	THR	0	-0.063	-0.025	3.426	-4.172	-3.322	0.035	-0.396	-0.488	-0.003
32	A	32	VAL	0	-0.009	0.008	2.998	-0.091	1.347	0.141	-0.324	-1.255	0.001
33	A	33	LEU	0	-0.031	-0.038	4.613	-0.573	-0.478	0.000	-0.011	-0.084	0.000
34	A	34	GLU	-1	-0.915	-0.977	7.189	0.924	0.924	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.986	-1.009	8.268	0.511	0.511	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.015	0.002	11.733	-0.161	-0.161	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.003	0.011	14.632	0.102	0.102	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.015	0.002	12.894	-0.100	-0.100	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.012	0.023	16.301	0.040	0.040	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.044	0.018	17.787	0.059	0.059	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.935	0.965	17.484	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.035	0.032	12.604	0.023	0.023	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.906	0.944	12.241	-0.593	-0.593	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.024	0.021	11.247	0.100	0.100	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.960	0.984	6.095	-1.998	-1.998	0.000	0.000	0.000	0.000
46	A	46	MET	0	0.015	-0.015	8.235	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.029	0.006	2.689	-3.601	-0.810	1.106	-0.924	-2.974	0.011
48	A	48	GLY	0	0.062	0.010	4.496	0.141	0.400	-0.001	-0.038	-0.220	0.000
49	A	49	GLY	0	-0.015	-0.001	2.200	-4.237	-2.554	4.348	-2.793	-3.238	0.016
50	A	50	ILE	0	-0.016	0.004	2.034	-8.150	-18.410	32.218	-3.535	-18.424	0.041
51	A	51	GLY	0	-0.009	-0.010	4.006	-0.274	0.400	0.008	-0.159	-0.523	0.001
52	A	52	GLY	0	0.002	-0.005	6.215	-2.176	-2.176	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.010	0.003	6.146	1.591	1.591	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.013	0.038	5.733	-0.434	-0.434	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.921	0.975	8.538	-2.117	-2.117	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.035	0.012	5.447	-0.108	-0.108	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.917	0.961	8.698	-0.753	-0.753	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.082	-0.054	8.242	-0.179	-0.179	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.008	-0.009	9.117	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.774	-0.886	11.212	0.089	0.089	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.077	-0.049	13.125	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.009	0.003	12.127	0.039	0.039	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.057	-0.030	14.338	-0.113	-0.113	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.076	0.028	10.687	0.043	0.043	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.963	-1.000	14.621	-0.809	-0.809	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.062	0.036	11.848	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.021	-0.009	16.187	0.043	0.043	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.034	0.027	18.826	0.045	0.045	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.012	-0.009	18.341	0.034	0.034	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.902	0.946	18.054	0.573	0.573	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.056	0.033	14.468	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.024	0.006	14.642	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.025	0.004	11.334	-0.106	-0.106	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.033	-0.034	8.143	0.023	0.023	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.003	0.008	7.460	-0.103	-0.103	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.033	-0.026	3.349	-0.016	0.426	0.022	-0.073	-0.391	0.000
77	A	77	VAL	0	0.014	0.017	6.919	-0.157	-0.157	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.012	-0.013	9.236	0.230	0.230	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.038	0.011	8.608	-0.311	-0.311	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.091	-0.002	3.692	0.133	0.773	0.012	-0.206	-0.445	-0.001
81	A	81	PRO	0	0.103	0.056	1.951	-0.791	-1.577	4.198	-0.730	-2.682	-0.003
82	A	82	VAL	0	0.071	0.025	2.913	-3.717	-1.074	1.376	-0.896	-3.123	0.006
83	A	83	ASN	0	-0.088	-0.038	4.628	-0.249	-0.037	0.000	-0.014	-0.197	0.000
84	A	84	ILE	0	0.026	0.007	2.055	-2.944	-0.890	4.491	-1.285	-5.259	0.001
85	A	85	ILE	0	-0.009	0.011	5.116	0.992	1.164	-0.001	-0.006	-0.165	0.000
86	A	86	GLY	0	0.126	0.042	4.746	-1.385	-1.281	-0.001	-0.015	-0.088	0.000
87	A	87	ARG	1	0.885	0.933	5.592	4.639	4.639	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.026	0.074	6.371	-0.204	-0.204	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.016	-0.009	8.332	0.293	0.293	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.064	-0.010	7.973	0.203	0.203	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.021	-0.045	11.182	0.234	0.234	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.074	-0.021	12.713	0.325	0.325	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.050	-0.018	13.366	0.099	0.099	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.049	0.028	16.012	0.047	0.047	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.011	-0.016	12.518	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.125	-0.065	14.396	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.038	0.017	9.579	0.009	0.009	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.029	-0.024	13.846	0.065	0.065	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.868	-0.913	14.141	-1.596	-1.596	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.807	0.897	18.375	1.575	1.575	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.042	0.048	18.097	-0.160	-0.160	0.000	0.000	0.000	0.000
102	B	3	VAL	0	0.010	0.017	12.872	0.086	0.086	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.031	0.012	14.258	-0.312	-0.312	0.000	0.000	0.000	0.000
104	B	5	LEU	0	0.002	-0.017	14.225	-0.192	-0.192	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.017	0.001	13.047	-0.020	-0.020	0.000	0.000	0.000	0.000
106	B	7	GLN	0	-0.022	0.001	9.961	0.397	0.397	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.928	0.963	5.702	2.118	2.118	0.000	0.000	0.000	0.000
108	B	9	PRO	0	-0.010	0.010	8.684	0.650	0.650	0.000	0.000	0.000	0.000
109	B	10	LEU	0	0.006	-0.009	7.830	-0.424	-0.424	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.030	-0.019	11.347	0.285	0.285	0.000	0.000	0.000	0.000
111	B	12	THR	0	0.033	0.011	13.652	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	13	ILE	0	-0.019	0.003	11.228	0.073	0.073	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.980	0.971	15.089	0.682	0.682	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.052	0.036	10.526	-0.017	-0.017	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.017	0.013	14.833	0.094	0.094	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.042	-0.020	17.427	0.057	0.057	0.000	0.000	0.000	0.000
117	B	18	GLN	0	-0.032	-0.021	16.511	0.102	0.102	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.001	-0.014	17.095	-0.082	-0.082	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.908	0.963	11.463	0.386	0.386	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.875	-0.931	11.690	-1.036	-1.036	0.000	0.000	0.000	0.000
121	B	22	ALA	0	0.009	0.002	9.249	-0.042	-0.042	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.038	-0.007	3.435	-0.124	0.810	0.063	-0.166	-0.832	0.000
123	B	24	LEU	0	-0.029	-0.023	6.215	-1.541	-1.541	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.732	-0.859	1.590	-53.444	-69.450	36.474	-12.006	-8.462	-0.098
125	B	26	THR	0	-0.056	-0.050	4.576	0.685	0.850	-0.001	-0.008	-0.156	0.000
126	B	27	GLY	0	0.071	0.025	2.670	1.779	2.814	0.373	-0.565	-0.844	0.004
127	B	28	ALA	0	-0.069	-0.015	2.086	4.658	2.454	12.993	-3.664	-7.124	0.001
128	B	29	ASP	-1	-0.846	-0.925	2.518	-4.681	-2.661	0.369	-0.538	-1.850	0.002
129	B	30	ASP	-1	-0.917	-0.984	2.432	-0.649	1.223	1.523	-1.193	-2.201	0.014
130	B	31	THR	0	-0.031	-0.016	3.091	-5.363	-3.946	0.146	-0.717	-0.846	-0.007
131	B	32	VAL	0	-0.008	0.000	2.743	-0.443	1.378	0.437	-0.471	-1.787	0.001
132	B	33	LEU	0	-0.035	-0.042	4.337	-0.768	-0.639	0.002	-0.026	-0.105	0.000
133	B	34	GLU	-1	-0.954	-0.988	7.599	1.051	1.051	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.944	-0.973	8.916	0.897	0.897	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.014	-0.001	12.055	-0.188	-0.188	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.017	0.003	14.904	0.106	0.106	0.000	0.000	0.000	0.000
137	B	38	LEU	0	-0.022	-0.012	12.258	-0.099	-0.099	0.000	0.000	0.000	0.000
138	B	39	PRO	0	0.051	0.040	15.171	0.024	0.024	0.000	0.000	0.000	0.000
139	B	40	GLY	0	0.069	0.043	17.089	0.075	0.075	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.900	0.935	17.495	-0.208	-0.208	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.055	0.058	13.067	0.016	0.016	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.959	0.956	12.568	-0.577	-0.577	0.000	0.000	0.000	0.000
143	B	44	PRO	0	-0.033	0.008	11.314	0.105	0.105	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.912	0.968	5.926	-2.182	-2.182	0.000	0.000	0.000	0.000
145	B	46	MET	0	0.015	-0.029	8.311	-0.022	-0.022	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.017	0.008	2.758	-3.310	-0.811	1.491	-0.865	-3.125	0.011
147	B	48	GLY	0	0.045	0.011	4.458	0.325	0.626	0.000	-0.047	-0.254	0.000
148	B	49	GLY	0	-0.010	0.008	2.192	-4.613	-2.976	5.166	-3.198	-3.604	0.018
149	B	50	ILE	0	-0.005	0.002	1.976	-6.356	-18.772	33.979	-2.981	-18.582	0.038
150	B	51	GLY	0	0.014	-0.010	4.097	0.028	0.655	0.009	-0.162	-0.474	0.001
151	B	52	GLY	0	0.005	0.000	6.383	-2.031	-2.031	0.000	0.000	0.000	0.000
152	B	53	PHE	0	0.020	-0.009	6.236	1.525	1.525	0.000	0.000	0.000	0.000
153	B	54	ILE	0	-0.025	0.026	5.820	-0.659	-0.659	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.918	0.970	8.612	-2.202	-2.202	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.013	0.019	5.582	0.006	0.006	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.938	0.959	8.630	-1.124	-1.124	0.000	0.000	0.000	0.000
157	B	58	GLN	0	0.018	0.012	6.977	-0.025	-0.025	0.000	0.000	0.000	0.000
158	B	59	TYR	0	-0.020	-0.047	8.999	-0.078	-0.078	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.838	-0.940	10.566	0.346	0.346	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.070	-0.056	12.759	-0.072	-0.072	0.000	0.000	0.000	0.000
161	B	62	ILE	0	-0.010	-0.005	11.140	0.032	0.032	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.049	-0.048	13.884	-0.115	-0.115	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.037	0.011	10.308	0.049	0.049	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.983	-0.984	14.155	-0.866	-0.866	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.059	0.031	11.605	-0.039	-0.039	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.057	-0.019	15.747	0.057	0.057	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.034	0.032	18.609	0.073	0.073	0.000	0.000	0.000	0.000
168	B	69	HIS	1	0.882	0.930	18.128	1.242	1.242	0.000	0.000	0.000	0.000
169	B	70	LYS	1	1.002	1.004	17.712	0.551	0.551	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.050	0.026	13.965	-0.020	-0.020	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.034	0.031	14.270	0.006	0.006	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.029	0.002	10.883	-0.153	-0.153	0.000	0.000	0.000	0.000
173	B	74	THR	0	0.007	0.002	7.887	0.039	0.039	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.006	0.004	7.106	-0.020	-0.020	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.030	-0.011	3.007	-0.263	0.320	0.077	-0.101	-0.558	0.000
176	B	77	VAL	0	0.020	0.017	6.446	-0.098	-0.098	0.000	0.000	0.000	0.000
177	B	78	GLY	0	0.026	-0.014	8.791	0.176	0.176	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.026	0.012	9.202	-0.234	-0.234	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.069	-0.003	4.059	0.817	1.160	0.001	-0.054	-0.291	0.000
180	B	81	PRO	0	0.080	0.033	2.015	-1.208	-1.094	2.002	-0.455	-1.661	-0.001
181	B	82	VAL	0	0.050	0.016	3.125	-2.978	-0.723	0.437	-0.623	-2.070	0.006
182	B	83	ASN	0	-0.062	-0.033	5.030	-0.265	-0.098	-0.001	-0.009	-0.157	0.000
183	B	84	ILE	0	0.002	0.001	2.188	-3.567	-0.749	2.981	-1.101	-4.698	0.001
184	B	85	ILE	0	0.001	0.013	4.891	1.043	1.229	-0.001	-0.008	-0.177	0.000
185	B	86	GLY	0	0.126	0.040	4.481	-1.319	-1.208	-0.001	-0.017	-0.093	0.000
186	B	87	ARG	1	0.840	0.900	5.292	5.425	5.582	-0.001	-0.002	-0.154	0.000
187	B	88	ASN	0	0.015	0.052	6.070	0.182	0.182	0.000	0.000	0.000	0.000
188	B	89	LEU	0	-0.043	-0.012	8.041	0.287	0.287	0.000	0.000	0.000	0.000
189	B	90	LEU	0	0.001	0.023	8.026	0.187	0.187	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.007	-0.011	11.355	0.256	0.256	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.104	-0.043	13.058	0.194	0.194	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.069	-0.031	13.425	0.135	0.135	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.025	0.022	15.614	0.087	0.087	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.010	-0.017	12.872	0.032	0.032	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.053	-0.036	14.827	0.062	0.062	0.000	0.000	0.000	0.000
196	B	97	LEU	0	0.021	0.010	9.585	-0.083	-0.083	0.000	0.000	0.000	0.000
197	B	98	ASN	0	-0.008	-0.031	14.101	0.072	0.072	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.855	-0.897	14.292	-1.632	-1.632	0.000	0.000	0.000	0.000

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