FMO DATABASE

FMODB ID: 6382Z

Calculation Name: 1BVE-AB-NMR60-Model2

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	-2272156.49014
FMO2-HF: Nuclear repulsion	2195679.044398
FMO2-HF: Total energy	-76477.445742
FMO2-MP2: Total energy	-76703.07452

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.
-154.942	-237.821	299.422	-93.408	-123.137	0.070

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.
-154.942	-237.821	299.422	-93.408	-123.137	-0.07

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 : -0.068 / q_NPA : -0.174

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	0.797	0.889	17.877	1.211	1.211	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.044	0.044	17.668	-0.158	-0.158	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.019	0.020	13.562	0.108	0.108	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.050	0.018	14.855	-0.161	-0.161	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.027	-0.018	14.859	-0.081	-0.081	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.058	0.019	12.835	0.006	0.006	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.007	-0.013	11.036	0.103	0.103	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.940	0.963	6.384	0.442	0.442	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.040	0.032	8.166	0.409	0.409	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.026	-0.008	8.384	-0.294	-0.294	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.030	-0.023	11.400	0.143	0.143	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.000	-0.005	13.383	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.027	0.022	10.810	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.956	0.969	14.495	0.421	0.421	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.032	0.035	10.578	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.016	0.011	14.887	0.090	0.090	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.070	-0.031	17.343	0.036	0.036	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.013	-0.002	16.579	0.037	0.037	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.019	-0.032	16.913	-0.085	-0.085	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.926	0.983	12.883	-0.289	-0.289	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.883	-0.933	11.793	-0.419	-0.419	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.023	-0.005	9.390	0.087	0.087	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.032	-0.012	3.358	-0.316	0.487	0.025	-0.112	-0.715	0.000
24	A	24	LEU	0	-0.040	-0.031	5.977	-1.574	-1.574	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.692	-0.800	1.388	-38.010	-85.381	83.950	-28.448	-8.131	-0.102
26	A	26	THR	0	-0.084	-0.068	4.388	0.128	0.396	-0.001	-0.026	-0.241	0.000
27	A	27	GLY	0	0.019	0.001	2.458	0.541	1.459	0.543	-0.708	-0.753	-0.002
28	A	28	ALA	0	-0.021	0.011	2.039	0.531	-0.066	10.123	-2.667	-6.859	0.005
29	A	29	ASP	-1	-0.850	-0.933	3.125	-9.146	-6.815	0.083	-0.658	-1.757	-0.002
30	A	30	ASP	-1	-0.896	-0.984	2.750	1.013	2.749	0.217	-0.666	-1.287	0.002
31	A	31	THR	0	-0.046	-0.013	3.020	-5.036	-3.452	0.199	-0.836	-0.947	-0.009
32	A	32	VAL	0	-0.017	-0.004	2.050	0.154	1.137	2.933	-1.011	-2.905	0.003
33	A	33	LEU	0	-0.009	-0.024	3.547	-0.821	-0.637	0.027	0.000	-0.211	0.000
34	A	34	GLU	-1	-0.945	-0.983	7.176	1.844	1.844	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.980	-0.985	9.125	1.292	1.292	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.022	-0.015	11.908	-0.185	-0.185	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.046	-0.015	14.269	0.093	0.093	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.030	0.019	11.623	-0.104	-0.104	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.026	0.018	15.411	0.020	0.020	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.037	0.026	16.953	0.088	0.088	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.918	0.958	16.241	-0.250	-0.250	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.028	0.031	12.336	0.049	0.049	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.957	0.964	12.179	-0.825	-0.825	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.004	0.012	11.520	0.213	0.213	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.931	0.965	6.158	-2.843	-2.843	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.009	-0.019	8.312	0.050	0.050	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.034	0.007	2.756	-3.444	-0.967	1.456	-0.855	-3.078	0.011
48	A	48	GLY	0	0.058	-0.002	4.364	0.070	0.377	0.000	-0.054	-0.253	0.000
49	A	49	GLY	0	-0.015	0.001	2.095	-5.063	-3.715	6.889	-4.057	-4.180	0.020
50	A	50	ILE	0	-0.009	0.005	1.934	-5.978	-21.941	39.943	-3.286	-20.693	0.032
51	A	51	GLY	0	0.017	-0.018	3.871	0.342	1.183	0.009	-0.153	-0.697	0.001
52	A	52	GLY	0	-0.018	-0.010	6.097	-2.439	-2.439	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.007	0.006	6.192	1.723	1.723	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.010	0.040	5.762	-0.835	-0.835	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.931	0.965	8.413	-2.381	-2.381	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.017	0.001	5.578	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.908	0.951	8.631	-1.603	-1.603	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.057	0.013	6.201	0.335	0.335	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.009	-0.025	8.816	-0.246	-0.246	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.836	-0.927	10.127	0.720	0.720	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.070	-0.062	12.333	-0.081	-0.081	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.044	-0.006	10.971	0.062	0.062	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.081	-0.036	13.586	-0.114	-0.114	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.040	0.001	10.094	0.078	0.078	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.951	-0.983	13.953	-0.709	-0.709	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.046	0.003	11.233	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.075	-0.037	15.528	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.016	0.028	18.457	0.023	0.023	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.024	0.020	17.110	0.048	0.048	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.964	0.981	17.251	0.387	0.387	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.042	0.024	13.650	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.058	-0.002	14.313	0.076	0.076	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.034	0.020	10.552	-0.096	-0.096	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.036	-0.021	7.467	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.002	0.003	6.896	-0.069	-0.069	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.028	-0.004	2.481	-0.641	0.261	0.480	-0.274	-1.108	0.001
77	A	77	VAL	0	0.064	0.028	6.006	-0.218	-0.218	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.020	-0.017	8.535	0.187	0.187	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.005	0.024	9.133	-0.302	-0.302	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.062	0.002	4.046	0.915	1.262	0.001	-0.048	-0.299	0.000
81	A	81	PRO	0	0.076	0.035	2.083	-1.412	-1.098	1.822	-0.487	-1.649	0.000
82	A	82	VAL	0	0.064	0.015	3.512	-1.998	-0.428	0.112	-0.379	-1.304	0.003
83	A	83	ASN	0	-0.058	-0.022	5.439	-0.135	-0.135	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.020	-0.018	2.077	-3.374	-0.807	3.627	-1.251	-4.944	-0.001
85	A	85	ILE	0	-0.009	0.016	4.592	0.689	0.934	-0.001	-0.013	-0.230	0.000
86	A	86	GLY	0	0.145	0.050	4.452	-0.946	-0.818	-0.001	-0.019	-0.108	0.000
87	A	87	ARG	1	0.932	0.943	5.182	4.507	4.598	-0.001	-0.002	-0.089	0.000
88	A	88	ASN	0	0.009	0.053	5.914	-0.145	-0.145	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.010	-0.018	7.911	0.526	0.526	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.021	0.019	8.154	0.371	0.371	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.062	-0.038	11.293	0.278	0.278	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.012	-0.004	12.033	0.261	0.261	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.052	-0.010	13.087	0.122	0.122	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.001	0.011	16.012	0.052	0.052	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.005	-0.014	13.946	0.033	0.033	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.050	-0.051	15.925	0.023	0.023	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.038	-0.011	10.139	-0.058	-0.058	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.002	-0.009	14.705	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.843	-0.903	12.766	-1.576	-1.576	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.836	0.904	18.015	1.497	1.497	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.059	0.051	18.406	-0.063	-0.063	0.000	0.000	0.000	0.000
102	B	3	VAL	0	-0.015	0.001	14.521	0.083	0.083	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.071	0.016	16.517	-0.153	-0.153	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.031	-0.003	17.557	0.117	0.117	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.002	-0.013	15.522	-0.084	-0.084	0.000	0.000	0.000	0.000
106	B	7	GLN	0	0.012	0.011	13.161	0.178	0.178	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.856	0.920	5.778	3.395	3.395	0.000	0.000	0.000	0.000
108	B	9	PRO	0	0.008	0.018	8.764	0.498	0.498	0.000	0.000	0.000	0.000
109	B	10	LEU	0	0.017	0.005	8.987	-0.261	-0.261	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.010	-0.003	12.090	0.353	0.353	0.000	0.000	0.000	0.000
111	B	12	THR	0	-0.005	-0.015	14.146	-0.089	-0.089	0.000	0.000	0.000	0.000
112	B	13	ILE	0	0.008	0.017	11.682	0.089	0.089	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.950	0.963	15.845	1.010	1.010	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.054	0.028	12.111	-0.024	-0.024	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.013	-0.019	15.637	0.111	0.111	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.035	-0.009	18.046	0.092	0.092	0.000	0.000	0.000	0.000
117	B	18	GLN	0	-0.017	-0.007	17.359	0.053	0.053	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.031	-0.024	17.621	-0.074	-0.074	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.911	0.970	12.317	0.759	0.759	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.887	-0.938	10.782	-1.560	-1.560	0.000	0.000	0.000	0.000
121	B	22	ALA	0	-0.007	-0.012	9.752	0.001	0.001	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.011	0.028	3.953	-0.080	0.477	0.004	-0.061	-0.500	0.000
123	B	24	LEU	0	-0.031	-0.027	6.330	-1.301	-1.301	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.664	-0.790	1.357	-55.194	-91.606	73.680	-28.830	-8.438	-0.111
125	B	26	THR	0	-0.073	-0.055	4.346	0.958	1.168	-0.001	-0.017	-0.192	0.000
126	B	27	GLY	0	0.027	0.022	2.502	0.650	1.658	0.609	-0.737	-0.880	0.000
127	B	28	ALA	0	-0.055	-0.008	2.077	3.893	-1.121	16.475	-4.104	-7.357	0.002
128	B	29	ASP	-1	-0.879	-0.952	2.292	-5.695	-4.023	2.342	-1.262	-2.752	0.015
129	B	30	ASP	-1	-0.929	-1.001	2.397	-8.599	-6.106	0.882	-1.298	-2.077	0.002
130	B	31	THR	0	-0.082	-0.026	3.495	-1.247	-0.480	0.027	-0.342	-0.451	-0.003
131	B	32	VAL	0	-0.007	0.008	3.107	-0.058	1.203	0.074	-0.271	-1.063	0.001
132	B	33	LEU	0	-0.020	-0.024	4.910	-0.511	-0.422	-0.001	-0.006	-0.083	0.000
133	B	34	GLU	-1	-0.891	-0.943	6.247	0.056	0.056	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.996	-0.984	7.999	0.255	0.255	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.041	-0.017	11.241	-0.136	-0.136	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.032	-0.024	13.992	0.081	0.081	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.042	0.037	13.026	-0.101	-0.101	0.000	0.000	0.000	0.000
138	B	39	PRO	0	0.039	0.080	16.800	0.072	0.072	0.000	0.000	0.000	0.000
139	B	40	GLY	0	0.074	0.018	17.978	-0.073	-0.073	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.881	0.934	17.474	0.163	0.163	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.062	0.054	13.067	-0.014	-0.014	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.961	0.963	12.135	0.315	0.315	0.000	0.000	0.000	0.000
143	B	44	PRO	0	-0.023	0.001	11.489	-0.049	-0.049	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.937	0.980	5.728	-0.170	-0.170	0.000	0.000	0.000	0.000
145	B	46	MET	0	0.014	-0.015	8.504	-0.162	-0.162	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.022	0.004	2.569	-3.407	-0.949	0.544	-0.860	-2.143	0.007
147	B	48	GLY	0	0.055	0.002	3.735	-0.224	0.192	0.003	-0.077	-0.341	0.000
148	B	49	GLY	0	-0.015	-0.007	2.008	-4.299	-2.980	6.827	-4.170	-3.976	0.015
149	B	50	ILE	0	-0.022	0.006	2.034	-6.377	-20.116	35.623	-2.461	-19.423	0.040
150	B	51	GLY	0	-0.005	-0.006	3.938	-0.329	0.361	0.010	-0.145	-0.555	0.001
151	B	52	GLY	0	0.015	0.002	6.162	-2.361	-2.361	0.000	0.000	0.000	0.000
152	B	53	PHE	0	0.009	0.024	6.042	1.833	1.833	0.000	0.000	0.000	0.000
153	B	54	ILE	0	-0.017	0.036	5.976	-0.679	-0.679	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.934	0.955	8.568	-1.615	-1.615	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.043	0.019	5.753	-0.056	-0.056	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.907	0.953	8.922	-0.107	-0.107	0.000	0.000	0.000	0.000
157	B	58	GLN	0	-0.036	-0.029	7.805	0.000	0.000	0.000	0.000	0.000	0.000
158	B	59	TYR	0	-0.070	-0.071	9.277	0.219	0.219	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.811	-0.910	10.885	-1.135	-1.135	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.049	-0.049	12.874	0.148	0.148	0.000	0.000	0.000	0.000
161	B	62	ILE	0	0.003	-0.001	12.721	0.131	0.131	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.050	-0.033	14.315	-0.130	-0.130	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.023	0.014	11.385	0.066	0.066	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.967	-0.991	15.070	-0.999	-0.999	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.061	0.028	12.259	-0.063	-0.063	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.049	-0.027	16.472	0.080	0.080	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.022	0.021	18.993	0.070	0.070	0.000	0.000	0.000	0.000
168	B	69	HIS	0	-0.004	0.001	18.786	0.173	0.173	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.920	0.947	18.676	0.770	0.770	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.060	0.045	14.922	0.007	0.007	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.010	0.020	14.527	0.035	0.035	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.015	-0.008	11.013	-0.108	-0.108	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.035	-0.020	7.605	0.305	0.305	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.017	0.013	7.434	-0.526	-0.526	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.019	-0.007	3.684	0.256	0.631	0.011	-0.061	-0.325	0.000
176	B	77	VAL	0	-0.015	0.005	7.150	0.121	0.121	0.000	0.000	0.000	0.000
177	B	78	GLY	0	0.047	0.011	9.265	0.200	0.200	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.038	-0.005	8.415	-0.288	-0.288	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.058	-0.017	3.278	0.942	1.694	0.017	-0.229	-0.541	-0.001
180	B	81	PRO	0	0.074	0.037	1.959	-0.577	-2.133	5.600	-0.992	-3.053	-0.005
181	B	82	VAL	0	0.055	0.016	3.279	-2.499	-0.703	0.269	-0.407	-1.658	0.004
182	B	83	ASN	0	-0.033	-0.037	5.057	-0.194	-0.073	-0.001	-0.004	-0.116	0.000
183	B	84	ILE	0	0.045	0.028	2.545	-2.267	-0.507	3.994	-1.047	-4.707	0.001
184	B	85	ILE	0	-0.036	-0.016	5.745	0.632	0.632	0.000	0.000	0.000	0.000
185	B	86	GLY	0	0.109	0.032	4.515	-0.719	-0.634	-0.001	-0.017	-0.068	0.000
186	B	87	ARG	1	0.898	0.961	5.461	2.386	2.386	0.000	0.000	0.000	0.000
187	B	88	ASN	0	0.006	0.056	6.231	-0.092	-0.092	0.000	0.000	0.000	0.000
188	B	89	LEU	0	-0.022	-0.010	7.894	0.421	0.421	0.000	0.000	0.000	0.000
189	B	90	LEU	0	0.006	0.020	8.060	0.361	0.361	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.052	-0.042	10.678	0.316	0.316	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.051	-0.011	12.735	0.274	0.274	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.060	-0.023	13.489	0.133	0.133	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.007	0.013	15.688	0.094	0.094	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.013	-0.017	13.207	0.052	0.052	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.064	-0.045	14.939	0.064	0.064	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.024	0.002	9.715	-0.038	-0.038	0.000	0.000	0.000	0.000
197	B	98	ASN	0	0.013	-0.015	14.160	0.075	0.075	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.777	-0.879	12.420	-1.315	-1.315	0.000	0.000	0.000	0.000

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