FMO DATABASE

FMODB ID: 1J8KZ

Calculation Name: 1BVE-AB-NMR60-Model14

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	-2290492.707884
FMO2-HF: Nuclear repulsion	2214014.539029
FMO2-HF: Total energy	-76478.168855
FMO2-MP2: Total energy	-76703.941516

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.
-147.982	-216.054	278.414	-88.562	-121.778	-0.053

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.
-147.982	-216.054	278.414	-88.562	-121.778	0.053

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 : 0.051 / q_NPA : 0.010

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	0.804	0.894	18.524	0.451	0.451	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.062	0.060	17.761	-0.030	-0.030	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.024	0.020	13.128	0.040	0.040	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.013	-0.002	14.284	-0.139	-0.139	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.007	0.006	14.081	-0.062	-0.062	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.013	-0.011	13.350	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.065	0.036	10.117	0.042	0.042	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.909	0.961	6.732	0.468	0.468	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.004	0.019	8.494	0.226	0.226	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.010	0.002	7.523	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.042	-0.013	11.270	0.023	0.023	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.028	0.004	13.555	0.040	0.040	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.007	0.014	11.555	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.966	0.975	15.479	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.048	0.026	11.275	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.008	-0.006	15.559	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.041	-0.013	17.773	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.051	-0.020	17.515	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.001	-0.017	17.039	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.895	0.955	11.697	-0.206	-0.206	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.853	-0.934	10.382	-0.118	-0.118	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.016	-0.011	9.186	0.080	0.080	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.027	-0.007	3.689	-0.932	-0.059	0.041	-0.164	-0.750	0.001
24	A	24	LEU	0	-0.039	-0.011	6.124	0.035	0.035	0.000	0.000	0.000	0.000
25	A	25	ASH	0	-0.028	-0.094	1.309	-15.907	-63.174	85.198	-35.028	-2.902	0.046
26	A	26	THR	0	-0.031	-0.036	4.952	0.432	0.596	-0.001	-0.005	-0.158	0.000
27	A	27	GLY	0	0.045	0.036	2.403	-0.623	-0.024	0.888	-0.652	-0.835	0.002
28	A	28	ALA	0	-0.043	-0.002	2.324	0.092	0.887	8.376	-2.231	-6.939	0.005
29	A	29	ASP	-1	-0.862	-0.948	2.132	-6.299	-5.962	4.652	-1.588	-3.400	0.021
30	A	30	ASP	-1	-0.861	-0.967	2.361	-2.698	-1.381	2.150	-0.998	-2.469	0.007
31	A	31	THR	0	-0.098	-0.028	3.166	-3.694	-2.415	0.089	-0.631	-0.738	-0.006
32	A	32	VAL	0	-0.001	0.001	3.239	-0.751	0.361	0.051	-0.210	-0.952	0.001
33	A	33	LEU	0	-0.032	-0.026	5.072	-0.070	0.020	-0.001	-0.004	-0.086	0.000
34	A	34	GLU	-1	-0.870	-0.957	6.589	0.543	0.543	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.972	-1.005	7.954	0.612	0.612	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.037	-0.005	11.428	-0.082	-0.082	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.014	-0.001	14.105	0.029	0.029	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.032	-0.003	13.114	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.023	0.038	17.094	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.068	0.048	17.765	0.036	0.036	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.932	0.949	17.824	-0.224	-0.224	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.016	0.052	13.197	0.018	0.018	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.933	0.957	12.355	-0.369	-0.369	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.024	0.017	11.548	0.058	0.058	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.945	0.983	4.940	-0.752	-0.752	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.003	-0.010	8.235	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.002	0.017	2.434	-3.570	-0.975	0.791	-0.850	-2.536	0.006
48	A	48	GLY	0	0.075	-0.007	4.563	0.542	0.810	-0.001	-0.036	-0.232	0.000
49	A	49	GLY	0	-0.033	-0.010	2.094	-4.502	-3.233	5.515	-3.301	-3.482	0.016
50	A	50	ILE	0	-0.020	-0.005	1.951	-7.423	-21.522	38.242	-4.184	-19.959	0.035
51	A	51	GLY	0	0.016	-0.024	3.861	0.203	0.972	0.008	-0.124	-0.653	0.001
52	A	52	GLY	0	0.015	0.008	6.063	-1.925	-1.925	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.015	0.019	6.119	1.554	1.554	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.014	0.033	5.923	-0.323	-0.323	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.900	0.938	8.572	-1.390	-1.390	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.034	0.009	5.710	0.058	0.058	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.913	0.963	8.879	-0.708	-0.708	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.011	-0.034	7.246	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.058	-0.080	9.231	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.807	-0.880	11.169	0.571	0.571	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.056	-0.043	12.612	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.012	-0.012	12.738	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.069	-0.034	14.113	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.045	-0.004	11.305	0.018	0.018	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.988	-0.990	15.249	-0.098	-0.098	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.044	0.032	12.124	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.036	-0.026	16.341	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.046	0.019	18.737	0.027	0.027	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.015	0.005	18.874	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.951	0.968	18.436	0.024	0.024	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.059	0.032	14.902	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.022	0.019	15.157	0.023	0.023	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.029	0.013	11.260	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.022	-0.030	7.607	-0.098	-0.098	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.003	0.006	7.254	0.131	0.131	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.028	-0.023	3.792	-0.186	0.114	0.004	-0.040	-0.264	0.000
77	A	77	VAL	0	0.017	0.026	7.321	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.041	0.007	9.275	0.042	0.042	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.032	0.009	8.531	-0.158	-0.158	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.058	0.007	3.306	-0.687	0.360	0.043	-0.420	-0.670	-0.003
81	A	81	PRO	0	0.042	0.021	2.109	-1.170	-1.082	3.188	-0.664	-2.612	0.001
82	A	82	VAL	0	0.024	0.001	2.286	-2.784	-1.264	3.436	-1.066	-3.890	0.003
83	A	83	ASN	0	-0.027	0.007	4.377	-0.151	0.046	0.000	-0.016	-0.181	0.000
84	A	84	ILE	0	-0.007	-0.021	2.140	-1.578	-2.032	6.778	-1.097	-5.228	-0.001
85	A	85	ILE	0	-0.007	0.021	5.938	-0.072	-0.072	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.106	0.035	4.463	-0.545	-0.413	-0.001	-0.019	-0.113	0.000
87	A	87	ARG	1	0.884	0.929	5.301	0.248	0.386	-0.001	-0.003	-0.134	0.000
88	A	88	ASN	0	0.007	0.034	6.142	-0.299	-0.299	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.015	-0.024	8.150	-0.218	-0.218	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.053	-0.006	8.179	-0.213	-0.213	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.012	-0.008	11.121	-0.105	-0.105	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.043	-0.009	13.004	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.046	-0.017	13.787	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.046	0.027	16.052	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.016	-0.020	13.114	-0.053	-0.053	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.083	-0.039	15.149	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.021	-0.023	9.108	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.031	-0.006	13.689	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.867	-0.905	12.355	-1.127	-1.127	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.809	0.883	17.343	1.043	1.043	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.071	0.061	17.212	-0.064	-0.064	0.000	0.000	0.000	0.000
102	B	3	VAL	0	0.000	0.005	12.794	0.022	0.022	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.056	0.018	14.428	-0.107	-0.107	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.016	-0.021	11.841	0.133	0.133	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.028	0.031	11.391	-0.018	-0.018	0.000	0.000	0.000	0.000
106	B	7	GLN	0	-0.028	-0.008	9.056	0.221	0.221	0.000	0.000	0.000	0.000
107	B	8	ARG	1	1.010	1.006	6.185	1.566	1.566	0.000	0.000	0.000	0.000
108	B	9	PRO	0	-0.008	0.002	7.701	0.265	0.265	0.000	0.000	0.000	0.000
109	B	10	LEU	0	0.007	-0.004	7.371	-0.518	-0.518	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.014	-0.014	10.646	0.384	0.384	0.000	0.000	0.000	0.000
111	B	12	THR	0	0.009	-0.010	12.733	-0.122	-0.122	0.000	0.000	0.000	0.000
112	B	13	ILE	0	-0.004	0.001	10.958	0.119	0.119	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.968	0.971	15.034	0.710	0.710	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.030	0.036	11.311	0.034	0.034	0.000	0.000	0.000	0.000
115	B	16	GLY	0	-0.004	0.001	15.757	0.068	0.068	0.000	0.000	0.000	0.000
116	B	17	GLY	0	0.003	-0.009	18.668	0.032	0.032	0.000	0.000	0.000	0.000
117	B	18	GLN	0	-0.083	-0.031	17.356	0.016	0.016	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.004	-0.013	17.007	-0.040	-0.040	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.965	0.994	11.320	0.858	0.858	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.901	-0.954	10.025	-1.535	-1.535	0.000	0.000	0.000	0.000
121	B	22	ALA	0	0.002	-0.031	8.706	-0.113	-0.113	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.030	0.015	3.207	-0.861	0.691	0.180	-0.398	-1.333	0.002
123	B	24	LEU	0	0.008	-0.018	5.399	-2.457	-2.457	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.642	-0.770	1.621	-66.719	-92.237	55.495	-19.263	-10.714	-0.146
125	B	26	THR	0	-0.074	-0.065	4.260	0.542	0.747	-0.001	-0.032	-0.173	0.000
126	B	27	GLY	0	0.033	0.008	3.409	1.173	1.994	0.034	-0.361	-0.493	0.001
127	B	28	ALA	0	-0.076	-0.011	2.086	0.765	-0.283	10.549	-3.384	-6.118	0.003
128	B	29	ASP	-1	-0.850	-0.950	2.283	-0.637	0.981	0.903	-0.688	-1.832	0.003
129	B	30	ASP	-1	-0.930	-0.986	2.701	-1.547	0.244	0.487	-0.765	-1.512	0.008
130	B	31	THR	0	-0.068	-0.060	3.541	-4.030	-3.293	0.026	-0.329	-0.435	-0.002
131	B	32	VAL	0	-0.043	-0.004	2.969	-0.257	1.418	0.210	-0.394	-1.491	0.001
132	B	33	LEU	0	-0.008	-0.018	4.536	-0.445	-0.335	0.000	-0.016	-0.094	0.000
133	B	34	GLU	-1	-0.921	-0.976	7.538	0.000	0.000	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.924	-0.963	8.431	-0.068	-0.068	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.037	-0.024	11.875	-0.158	-0.158	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.006	0.009	14.825	0.102	0.102	0.000	0.000	0.000	0.000
137	B	38	LEU	0	-0.030	-0.013	12.136	-0.019	-0.019	0.000	0.000	0.000	0.000
138	B	39	PRO	0	0.038	0.022	15.895	0.060	0.060	0.000	0.000	0.000	0.000
139	B	40	GLY	0	0.035	0.008	17.192	0.020	0.020	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.917	0.951	17.012	0.127	0.127	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.000	0.028	12.297	0.003	0.003	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.949	0.971	11.710	-0.132	-0.132	0.000	0.000	0.000	0.000
143	B	44	PRO	0	0.023	0.017	10.920	0.038	0.038	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.922	0.975	6.296	-1.273	-1.273	0.000	0.000	0.000	0.000
145	B	46	MET	0	-0.023	-0.027	8.035	-0.077	-0.077	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.027	0.022	2.483	-3.353	-0.577	1.237	-0.984	-3.029	0.009
147	B	48	GLY	0	0.039	0.015	3.915	0.213	0.708	0.003	-0.103	-0.395	0.000
148	B	49	GLY	0	-0.007	-0.008	1.980	-5.438	-4.792	10.242	-5.691	-5.198	0.016
149	B	50	ILE	0	0.006	0.009	1.951	-4.287	-18.351	31.114	0.442	-17.492	0.023
150	B	51	GLY	0	-0.006	-0.019	4.078	0.421	1.053	0.009	-0.146	-0.494	0.001
151	B	52	GLY	0	0.008	0.004	6.002	-1.900	-1.900	0.000	0.000	0.000	0.000
152	B	53	PHE	0	0.030	-0.011	5.742	1.501	1.501	0.000	0.000	0.000	0.000
153	B	54	ILE	0	-0.017	0.051	5.467	-0.458	-0.458	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.942	0.960	7.702	-1.170	-1.170	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.007	-0.022	5.397	-0.016	-0.016	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.948	0.972	8.478	-0.096	-0.096	0.000	0.000	0.000	0.000
157	B	58	GLN	0	-0.051	-0.041	7.855	0.005	0.005	0.000	0.000	0.000	0.000
158	B	59	TYR	0	0.008	-0.017	8.799	0.058	0.058	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.819	-0.893	10.890	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.021	-0.017	12.588	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	62	ILE	0	-0.016	-0.005	12.477	0.031	0.031	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.026	-0.032	14.098	-0.084	-0.084	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.030	0.013	10.509	0.016	0.016	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.932	-0.968	14.311	-0.765	-0.765	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.050	0.013	11.999	-0.167	-0.167	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.055	-0.019	15.226	0.119	0.119	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.030	0.024	18.009	0.087	0.087	0.000	0.000	0.000	0.000
168	B	69	HIS	1	0.891	0.936	18.174	0.957	0.957	0.000	0.000	0.000	0.000
169	B	70	LYS	1	1.003	1.001	17.829	0.424	0.424	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.025	0.020	14.367	0.020	0.020	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.007	0.009	14.337	-0.054	-0.054	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.023	-0.001	11.157	-0.057	-0.057	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.002	-0.011	7.699	-0.040	-0.040	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.012	0.005	7.276	-0.119	-0.119	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.011	-0.023	3.105	-0.039	0.487	0.050	-0.088	-0.487	0.000
176	B	77	VAL	0	0.028	0.021	6.583	-0.356	-0.356	0.000	0.000	0.000	0.000
177	B	78	GLY	0	-0.014	-0.005	8.834	0.307	0.307	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.015	0.021	8.586	-0.294	-0.294	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.044	0.011	3.743	-0.126	0.544	0.011	-0.218	-0.463	-0.001
180	B	81	PRO	0	0.042	0.021	1.980	-0.783	-1.259	3.704	-0.693	-2.535	-0.003
181	B	82	VAL	0	0.025	0.001	2.792	-3.506	-0.786	1.531	-0.887	-3.364	0.006
182	B	83	ASN	0	-0.040	0.014	4.552	-0.230	-0.018	0.000	-0.013	-0.198	0.000
183	B	84	ILE	0	-0.042	-0.032	2.204	-3.376	-0.840	3.187	-1.203	-4.521	-0.003
184	B	85	ILE	0	0.011	0.029	5.167	1.270	1.447	-0.001	-0.006	-0.170	0.000
185	B	86	GLY	0	0.146	0.037	4.754	-1.087	-1.021	-0.001	-0.011	-0.054	0.000
186	B	87	ARG	1	0.887	0.922	5.678	3.002	3.002	0.000	0.000	0.000	0.000
187	B	88	ASN	0	0.098	0.104	6.343	-0.326	-0.326	0.000	0.000	0.000	0.000
188	B	89	LEU	0	-0.039	-0.018	8.148	0.194	0.194	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.064	-0.002	7.979	0.196	0.196	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.045	-0.012	11.468	0.231	0.231	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.014	-0.003	13.238	0.148	0.148	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.073	-0.025	12.507	0.092	0.092	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.041	0.030	15.827	0.051	0.051	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.009	-0.028	12.252	0.027	0.027	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.061	-0.046	14.231	0.103	0.103	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.019	0.005	9.094	-0.022	-0.022	0.000	0.000	0.000	0.000
197	B	98	ASN	0	-0.024	-0.029	13.655	0.138	0.138	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.800	-0.876	13.950	-0.449	-0.449	0.000	0.000	0.000	0.000

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