FMO DATABASE

FMODB ID: YQJ82

Calculation Name: 1BVE-AB-NMR60-Model16

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	-2273881.562094
FMO2-HF: Nuclear repulsion	2197404.007475
FMO2-HF: Total energy	-76477.554618
FMO2-MP2: Total energy	-76703.262388

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.
-164.917	-188.936	209.035	-71.521	-113.500	-0.026

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.
-164.917	-188.936	209.035	-71.521	-113.5	0.026

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 : 0.027 / q_NPA : -0.061

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	0.843	0.912	18.864	0.418	0.418	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.065	0.058	18.155	-0.080	-0.080	0.000	0.000	0.000	0.000
3	A	3	VAL	0	-0.023	-0.007	14.166	0.049	0.049	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.046	0.019	15.083	-0.122	-0.122	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.009	-0.009	14.876	-0.084	-0.084	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.001	-0.008	15.263	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.002	0.001	11.764	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.942	0.974	7.617	1.119	1.119	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.003	0.026	8.599	0.256	0.256	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.022	-0.005	8.954	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.023	-0.009	12.010	0.071	0.071	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.013	-0.019	14.082	0.045	0.045	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.015	0.023	11.999	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.936	0.960	15.519	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.043	0.026	11.380	0.024	0.024	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.005	-0.006	15.854	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.023	-0.007	18.518	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.011	0.001	17.244	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.012	-0.017	17.674	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.910	0.977	12.646	-0.321	-0.321	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.906	-0.943	12.072	-0.374	-0.374	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.003	-0.003	9.680	0.072	0.072	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.009	0.003	3.729	-0.643	-0.041	0.006	-0.091	-0.517	0.000
24	A	24	LEU	0	-0.040	-0.017	6.545	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	25	ASH	0	0.082	0.024	1.658	-20.115	-24.915	18.421	-8.111	-5.510	0.034
26	A	26	THR	0	-0.005	0.029	5.076	0.707	0.874	-0.001	-0.007	-0.159	0.000
27	A	27	GLY	0	-0.002	0.009	2.228	-0.841	-0.190	1.621	-1.165	-1.107	-0.004
28	A	28	ALA	0	-0.041	-0.002	2.209	-2.245	-2.885	11.848	-3.091	-8.118	-0.005
29	A	29	ASP	-1	-0.880	-0.966	2.058	-6.543	-7.007	6.322	-2.024	-3.834	0.026
30	A	30	ASP	-1	-0.875	-0.974	2.255	-2.909	-2.179	2.418	-0.885	-2.264	0.009
31	A	31	THR	0	-0.058	-0.034	3.294	-3.084	-2.003	0.056	-0.524	-0.613	-0.004
32	A	32	VAL	0	-0.023	-0.025	3.071	-1.040	0.236	0.083	-0.268	-1.092	0.001
33	A	33	LEU	0	-0.028	-0.024	4.841	-0.231	-0.147	-0.001	-0.006	-0.077	0.000
34	A	34	GLU	-1	-0.965	-1.009	7.201	0.673	0.673	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.966	-0.990	8.339	0.624	0.624	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.014	0.005	11.717	-0.089	-0.089	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.024	0.020	14.547	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.039	-0.016	12.719	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.055	0.032	16.718	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.019	0.027	17.632	0.050	0.050	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.920	0.958	17.857	-0.354	-0.354	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.054	0.006	12.725	0.049	0.049	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.957	0.960	11.980	-0.607	-0.607	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.005	0.007	10.911	0.119	0.119	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.860	0.947	5.320	-1.523	-1.523	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.030	-0.027	8.411	0.022	0.022	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.016	0.015	2.637	-3.360	-0.796	0.597	-0.807	-2.354	0.007
48	A	48	GLY	0	0.080	-0.015	4.199	0.539	0.854	0.000	-0.052	-0.263	0.000
49	A	49	GLY	0	-0.029	-0.010	2.227	-5.321	-3.177	4.272	-2.976	-3.440	0.013
50	A	50	ILE	0	0.003	0.011	1.914	-8.990	-14.878	23.800	-2.246	-15.667	0.027
51	A	51	GLY	0	-0.009	-0.006	4.168	0.388	0.971	0.006	-0.133	-0.456	0.001
52	A	52	GLY	0	0.008	0.002	6.262	-1.758	-1.758	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.007	0.035	6.060	1.472	1.472	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.010	0.048	5.753	-0.405	-0.405	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.955	0.967	8.221	-1.530	-1.530	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.043	0.024	5.217	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.928	0.972	8.629	-1.027	-1.027	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.020	-0.014	7.664	0.026	0.026	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.015	-0.011	9.621	-0.121	-0.121	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.849	-0.928	11.206	0.939	0.939	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.042	-0.035	13.060	-0.107	-0.107	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.000	-0.001	12.708	-0.055	-0.055	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.069	-0.050	14.427	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.031	0.011	11.361	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.960	-0.977	15.039	-0.097	-0.097	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.063	0.031	12.369	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.043	-0.026	16.534	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.041	0.012	19.454	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.007	0.013	19.216	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.905	0.952	18.756	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.061	0.028	14.846	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.012	0.017	15.086	0.035	0.035	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.034	0.014	11.556	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.040	-0.008	7.749	-0.145	-0.145	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.001	0.015	7.504	0.255	0.255	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.020	0.002	3.872	-0.182	0.103	0.003	-0.038	-0.251	0.000
77	A	77	VAL	0	0.017	0.010	7.602	-0.107	-0.107	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.008	-0.028	9.454	0.017	0.017	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.014	0.026	8.463	-0.174	-0.174	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.067	0.015	3.863	0.117	0.608	0.005	-0.127	-0.370	-0.001
81	A	81	PRO	0	0.054	0.022	1.957	-0.611	-1.354	4.078	-0.762	-2.572	-0.003
82	A	82	VAL	0	0.079	0.029	3.136	-2.816	-0.639	0.480	-0.548	-2.109	0.005
83	A	83	ASN	0	-0.060	-0.022	4.938	-0.220	-0.048	-0.001	-0.009	-0.163	0.000
84	A	84	ILE	0	0.008	-0.007	2.323	-2.825	-0.465	1.343	-0.603	-3.099	0.001
85	A	85	ILE	0	0.014	0.021	5.681	0.304	0.304	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.110	0.039	4.663	-0.521	-0.408	-0.001	-0.015	-0.097	0.000
87	A	87	ARG	1	0.934	0.967	5.551	-1.992	-1.992	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.041	0.049	6.304	-0.325	-0.325	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.014	-0.010	8.360	-0.282	-0.282	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.034	-0.002	8.432	-0.230	-0.230	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.019	-0.036	11.036	-0.090	-0.090	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.089	-0.028	12.722	-0.078	-0.078	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.057	-0.019	13.313	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.047	0.029	15.946	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.026	-0.025	13.361	-0.070	-0.070	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.042	-0.026	15.020	0.036	0.036	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.022	0.001	9.296	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.040	-0.022	13.736	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.871	-0.905	12.928	-1.041	-1.041	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.810	0.896	17.398	1.030	1.030	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.036	0.041	17.342	-0.104	-0.104	0.000	0.000	0.000	0.000
102	B	3	VAL	0	-0.009	0.007	12.835	0.000	0.000	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.035	0.026	13.952	-0.083	-0.083	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.003	-0.021	13.586	-0.008	-0.008	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.014	0.009	13.696	0.066	0.066	0.000	0.000	0.000	0.000
106	B	7	GLN	0	-0.024	-0.016	10.526	0.063	0.063	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.965	0.980	4.647	1.943	2.045	-0.001	-0.002	-0.099	0.000
108	B	9	PRO	0	0.025	0.033	7.961	0.268	0.268	0.000	0.000	0.000	0.000
109	B	10	LEU	0	0.020	-0.004	8.093	-0.532	-0.532	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.030	-0.012	11.368	0.340	0.340	0.000	0.000	0.000	0.000
111	B	12	THR	0	-0.029	-0.012	13.493	-0.096	-0.096	0.000	0.000	0.000	0.000
112	B	13	ILE	0	0.034	0.014	11.629	0.049	0.049	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.946	0.958	14.733	0.803	0.803	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.068	0.034	10.301	0.013	0.013	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.008	-0.030	14.841	0.058	0.058	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.047	-0.015	17.215	0.056	0.056	0.000	0.000	0.000	0.000
117	B	18	GLN	0	-0.015	-0.001	16.894	0.062	0.062	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.006	-0.014	17.144	-0.049	-0.049	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.925	0.975	12.808	0.858	0.858	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.894	-0.941	10.979	-1.285	-1.285	0.000	0.000	0.000	0.000
121	B	22	ALA	0	-0.019	-0.010	9.486	-0.124	-0.124	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.001	0.000	3.320	-0.202	0.807	0.065	-0.185	-0.888	0.000
123	B	24	LEU	0	-0.021	-0.021	5.956	-2.021	-2.021	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.649	-0.745	1.361	-70.263	-104.031	73.608	-31.194	-8.646	-0.160
125	B	26	THR	0	-0.057	-0.111	4.466	0.267	0.472	-0.001	-0.021	-0.183	0.000
126	B	27	GLY	0	0.043	-0.026	2.743	1.786	2.774	0.292	-0.495	-0.785	0.002
127	B	28	ALA	0	-0.100	-0.021	2.090	-0.229	1.288	7.442	-2.946	-6.013	0.005
128	B	29	ASP	-1	-0.871	-0.954	2.356	-5.136	-2.742	0.621	-0.955	-2.060	0.006
129	B	30	ASP	-1	-0.896	-0.959	2.510	-2.211	-0.336	0.898	-0.989	-1.784	0.012
130	B	31	THR	0	-0.064	-0.030	3.397	-4.069	-3.145	0.047	-0.418	-0.553	-0.003
131	B	32	VAL	0	0.005	0.010	2.826	-0.438	1.252	0.359	-0.400	-1.649	0.000
132	B	33	LEU	0	-0.012	-0.036	4.317	-0.487	-0.376	0.001	-0.026	-0.087	0.000
133	B	34	GLU	-1	-0.904	-0.954	7.944	-0.249	-0.249	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.942	-0.977	8.972	-0.096	-0.096	0.000	0.000	0.000	0.000
135	B	36	MET	0	0.002	0.008	12.290	-0.059	-0.059	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.031	-0.013	15.153	0.076	0.076	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.034	0.030	11.772	-0.060	-0.060	0.000	0.000	0.000	0.000
138	B	39	PRO	0	-0.007	0.010	15.273	0.053	0.053	0.000	0.000	0.000	0.000
139	B	40	GLY	0	0.053	0.008	16.521	-0.041	-0.041	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.895	0.943	16.784	0.184	0.184	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.063	0.043	12.925	-0.005	-0.005	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.908	0.949	12.724	-0.006	-0.006	0.000	0.000	0.000	0.000
143	B	44	PRO	0	0.032	0.024	11.838	0.007	0.007	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.883	0.957	6.786	-0.483	-0.483	0.000	0.000	0.000	0.000
145	B	46	MET	0	0.004	-0.017	8.297	-0.039	-0.039	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.013	0.023	2.785	-3.189	-0.459	0.967	-0.845	-2.851	0.009
147	B	48	GLY	0	0.063	-0.008	4.158	0.429	0.785	0.000	-0.059	-0.297	0.000
148	B	49	GLY	0	-0.021	-0.008	2.091	-5.573	-4.498	8.221	-4.626	-4.670	0.015
149	B	50	ILE	0	-0.015	-0.001	1.982	-3.757	-19.177	36.578	-1.729	-19.429	0.032
150	B	51	GLY	0	0.014	-0.021	3.988	-0.466	0.237	0.012	-0.165	-0.550	0.001
151	B	52	GLY	0	-0.002	-0.005	6.257	-1.900	-1.900	0.000	0.000	0.000	0.000
152	B	53	PHE	0	-0.005	0.012	6.164	1.346	1.346	0.000	0.000	0.000	0.000
153	B	54	ILE	0	-0.010	0.027	5.916	-0.477	-0.477	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.937	0.961	8.519	-1.117	-1.117	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.010	0.012	5.391	-0.049	-0.049	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.915	0.961	8.644	0.089	0.089	0.000	0.000	0.000	0.000
157	B	58	GLN	0	0.050	0.016	6.954	0.147	0.147	0.000	0.000	0.000	0.000
158	B	59	TYR	0	0.026	0.013	9.219	0.040	0.040	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.881	-0.941	11.095	-0.127	-0.127	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.067	-0.041	12.436	-0.005	-0.005	0.000	0.000	0.000	0.000
161	B	62	ILE	0	-0.001	0.003	11.939	0.027	0.027	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.038	-0.039	13.292	-0.104	-0.104	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.021	0.005	10.078	0.029	0.029	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.991	-0.993	13.858	-0.895	-0.895	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.066	0.023	11.387	-0.128	-0.128	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.076	-0.034	15.341	0.096	0.096	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.072	0.038	18.091	0.089	0.089	0.000	0.000	0.000	0.000
168	B	69	HIS	0	-0.009	0.003	18.252	0.068	0.068	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.933	0.954	17.601	0.520	0.520	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.052	0.032	13.029	0.003	0.003	0.000	0.000	0.000	0.000
171	B	72	ILE	0	0.000	0.035	13.538	-0.034	-0.034	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.038	0.001	9.789	-0.056	-0.056	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.016	-0.021	7.224	-0.041	-0.041	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.007	0.006	6.648	0.037	0.037	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.028	-0.018	2.773	-0.330	0.255	0.147	-0.100	-0.631	0.000
176	B	77	VAL	0	0.004	0.012	6.437	-0.235	-0.235	0.000	0.000	0.000	0.000
177	B	78	GLY	0	0.020	-0.016	9.031	0.226	0.226	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.056	-0.005	9.347	-0.209	-0.209	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.080	-0.012	4.674	0.411	0.626	-0.001	-0.008	-0.207	0.000
180	B	81	PRO	0	0.053	0.026	2.169	-1.026	-0.464	1.049	-0.296	-1.316	-0.002
181	B	82	VAL	0	0.054	0.016	3.197	-2.065	-0.296	0.293	-0.436	-1.626	0.003
182	B	83	ASN	0	-0.006	-0.004	5.104	-0.165	-0.008	-0.001	-0.004	-0.151	0.000
183	B	84	ILE	0	-0.033	-0.016	2.080	-3.915	-1.442	3.087	-1.107	-4.452	-0.001
184	B	85	ILE	0	-0.005	0.012	4.884	1.075	1.288	-0.001	-0.008	-0.205	0.000
185	B	86	GLY	0	0.101	0.024	4.389	-1.514	-1.417	-0.001	-0.017	-0.080	0.000
186	B	87	ARG	1	0.793	0.935	5.225	5.479	5.638	-0.001	-0.002	-0.156	0.000
187	B	88	ASN	0	0.024	0.043	6.552	-0.410	-0.410	0.000	0.000	0.000	0.000
188	B	89	LEU	0	0.051	0.023	8.087	0.197	0.197	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.049	-0.019	7.797	0.222	0.222	0.000	0.000	0.000	0.000
190	B	91	THR	0	0.043	0.016	11.325	0.253	0.253	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.106	-0.028	12.842	0.199	0.199	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.056	-0.012	13.356	0.098	0.098	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.042	0.026	15.568	0.104	0.104	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.052	-0.051	12.573	0.051	0.051	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.070	-0.023	14.465	0.036	0.036	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.009	-0.008	9.525	-0.033	-0.033	0.000	0.000	0.000	0.000
197	B	98	ASN	0	0.006	-0.022	13.971	0.092	0.092	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.879	-0.914	14.515	-0.397	-0.397	0.000	0.000	0.000	0.000

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