FMO DATABASE

FMODB ID: Z214N

Calculation Name: 1BVE-AB-NMR60-Model22

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	-2294038.345468
FMO2-HF: Nuclear repulsion	2217560.923859
FMO2-HF: Total energy	-76477.421609
FMO2-MP2: Total energy	-76703.247193

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.
-151.913	-219.941	284.514	-84.323	-132.167	0.076

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.
-151.913	-219.941	284.514	-84.323	-132.167	-0.076

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 : -0.077 / q_NPA : -0.128

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	0.801	0.886	17.311	1.349	1.349	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.102	0.089	17.502	-0.177	-0.177	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.002	0.013	12.646	0.033	0.033	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.061	0.006	15.403	-0.123	-0.123	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.018	-0.021	13.066	0.089	0.089	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.016	0.023	12.463	-0.280	-0.280	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.023	0.001	10.006	0.015	0.015	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.923	0.933	3.224	2.871	3.289	0.012	-0.054	-0.376	0.000
9	A	9	PRO	0	-0.045	-0.001	8.261	0.628	0.628	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.003	0.002	7.530	-0.400	-0.400	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.013	-0.007	11.025	0.387	0.387	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.011	-0.017	13.128	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.006	0.002	11.815	0.098	0.098	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.934	0.958	15.545	0.651	0.651	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.058	0.038	11.598	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.052	0.014	15.389	0.066	0.066	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.068	-0.026	17.705	0.051	0.051	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.033	-0.008	17.106	0.038	0.038	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.009	-0.018	17.152	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.927	0.977	11.837	0.542	0.542	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.875	-0.938	9.561	-1.227	-1.227	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.008	-0.034	9.074	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.009	0.015	3.173	-0.024	0.920	0.067	-0.167	-0.843	0.001
24	A	24	LEU	0	-0.017	-0.028	5.588	-1.992	-1.992	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.660	-0.756	1.334	-72.004	-122.006	96.852	-38.253	-8.597	-0.145
26	A	26	THR	0	-0.096	-0.057	4.318	1.308	1.564	-0.001	-0.039	-0.216	0.000
27	A	27	GLY	0	0.049	0.024	2.680	1.899	2.833	0.245	-0.422	-0.757	0.002
28	A	28	ALA	0	-0.054	-0.020	2.085	5.157	-0.822	17.770	-4.508	-7.283	0.004
29	A	29	ASP	-1	-0.856	-0.951	2.038	-1.177	-2.926	5.981	-1.279	-2.953	0.016
30	A	30	ASP	-1	-0.887	-0.976	2.707	-3.041	-1.448	0.369	-0.609	-1.353	0.007
31	A	31	THR	0	-0.051	-0.046	3.751	-3.068	-2.564	0.008	-0.188	-0.324	-0.001
32	A	32	VAL	0	-0.010	0.006	2.974	-0.245	1.280	0.140	-0.351	-1.314	0.001
33	A	33	LEU	0	0.001	-0.022	4.673	-0.929	-0.828	-0.001	-0.009	-0.091	0.000
34	A	34	GLU	-1	-0.925	-0.986	7.647	0.538	0.538	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.932	-0.979	8.486	0.209	0.209	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.065	-0.042	11.890	-0.159	-0.159	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.005	0.011	14.836	0.083	0.083	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.008	0.001	12.935	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.003	0.006	16.895	0.060	0.060	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.051	-0.011	17.409	0.022	0.022	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.958	0.983	17.449	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.031	0.026	13.159	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.941	0.958	11.402	-0.370	-0.370	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.004	0.011	10.610	0.084	0.084	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.924	0.975	5.575	-1.549	-1.549	0.000	0.000	0.000	0.000
46	A	46	MET	0	0.001	-0.014	7.944	0.074	0.074	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.047	0.013	2.261	-3.480	-1.068	2.438	-1.217	-3.633	0.013
48	A	48	GLY	0	0.073	-0.003	3.770	0.207	0.797	0.005	-0.131	-0.464	0.000
49	A	49	GLY	0	-0.021	-0.023	1.988	-7.906	-5.450	8.197	-5.331	-5.321	0.002
50	A	50	ILE	0	-0.036	-0.004	1.895	-6.196	-19.096	33.477	-2.141	-18.435	0.031
51	A	51	GLY	0	0.035	0.003	4.011	0.508	1.280	0.007	-0.172	-0.608	0.001
52	A	52	GLY	0	0.014	0.011	6.078	-1.930	-1.930	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.007	0.024	5.822	1.346	1.346	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.004	0.025	5.672	-0.389	-0.389	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.962	0.962	8.105	-1.567	-1.567	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.016	0.023	5.260	-0.068	-0.068	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.908	0.958	8.646	-0.573	-0.573	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.036	0.009	7.778	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.031	0.012	9.760	0.025	0.025	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.816	-0.922	11.744	0.129	0.129	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.080	-0.036	13.501	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.005	-0.001	12.951	0.014	0.014	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.054	-0.057	14.687	-0.101	-0.101	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.025	0.011	11.296	0.014	0.014	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.933	-0.979	15.222	-0.754	-0.754	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.042	0.022	12.895	-0.105	-0.105	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.046	-0.034	17.018	0.058	0.058	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.015	0.019	18.861	0.065	0.065	0.000	0.000	0.000	0.000
69	A	69	HIS	1	0.900	0.947	19.242	1.004	1.004	0.000	0.000	0.000	0.000
70	A	70	LYS	1	1.018	1.016	19.222	0.416	0.416	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.024	0.019	15.423	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.016	0.031	15.219	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.044	-0.002	12.088	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.074	-0.030	8.678	-0.041	-0.041	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.036	0.023	7.935	-0.097	-0.097	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.011	-0.021	4.167	0.308	0.499	0.000	-0.016	-0.176	0.000
77	A	77	VAL	0	-0.003	0.011	7.817	-0.259	-0.259	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.019	-0.043	9.414	0.219	0.219	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.009	0.025	8.625	-0.248	-0.248	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.064	0.012	3.979	0.264	0.688	0.003	-0.090	-0.336	0.000
81	A	81	PRO	0	0.055	0.022	2.001	-0.957	-1.066	2.871	-0.560	-2.203	-0.002
82	A	82	VAL	0	0.028	0.005	3.037	-3.065	-0.513	0.853	-0.733	-2.673	0.007
83	A	83	ASN	0	-0.042	0.010	4.843	-0.227	-0.034	-0.001	-0.011	-0.182	0.000
84	A	84	ILE	0	0.013	-0.005	2.124	-3.258	-1.106	4.276	-1.440	-4.987	-0.001
85	A	85	ILE	0	-0.015	-0.001	5.347	1.103	1.290	-0.001	-0.005	-0.182	0.000
86	A	86	GLY	0	0.107	0.052	4.973	-1.135	-1.135	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.828	0.907	5.905	2.728	2.728	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.048	0.068	6.643	-0.286	-0.286	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.017	0.000	8.625	0.047	0.047	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.057	0.002	8.014	0.172	0.172	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.039	-0.024	11.622	0.109	0.109	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.055	-0.012	13.518	0.156	0.156	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.083	-0.030	13.773	0.078	0.078	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.035	0.026	16.516	0.021	0.021	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.006	-0.017	12.583	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.037	-0.046	14.302	0.091	0.091	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.023	0.001	8.855	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.001	-0.018	13.329	0.058	0.058	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.818	-0.887	12.250	-1.352	-1.352	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.824	0.897	17.707	1.217	1.217	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.028	0.035	17.366	-0.153	-0.153	0.000	0.000	0.000	0.000
102	B	3	VAL	0	0.007	0.019	12.075	0.083	0.083	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.028	0.010	13.760	-0.197	-0.197	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.032	-0.027	12.330	-0.085	-0.085	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.022	0.003	12.462	0.026	0.026	0.000	0.000	0.000	0.000
106	B	7	GLN	0	0.020	0.008	9.045	0.140	0.140	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.980	0.998	4.381	0.739	1.002	-0.001	-0.012	-0.250	0.000
108	B	9	PRO	0	0.004	0.018	7.484	0.531	0.531	0.000	0.000	0.000	0.000
109	B	10	LEU	0	-0.037	-0.016	7.808	-0.283	-0.283	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.012	-0.002	11.071	0.237	0.237	0.000	0.000	0.000	0.000
111	B	12	THR	0	-0.010	-0.010	13.203	-0.009	-0.009	0.000	0.000	0.000	0.000
112	B	13	ILE	0	0.025	0.006	11.617	-0.008	-0.008	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.940	0.955	15.390	0.555	0.555	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.057	0.036	11.125	0.012	0.012	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.035	0.009	15.387	0.068	0.068	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.037	-0.017	17.572	0.034	0.034	0.000	0.000	0.000	0.000
117	B	18	GLN	0	-0.032	-0.010	17.098	0.063	0.063	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.006	-0.015	16.962	-0.060	-0.060	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.914	0.974	11.805	0.444	0.444	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.886	-0.938	10.031	-0.691	-0.691	0.000	0.000	0.000	0.000
121	B	22	ALA	0	0.041	-0.024	9.290	0.019	0.019	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.064	0.017	3.438	-1.089	0.201	0.062	-0.335	-1.017	0.002
123	B	24	LEU	0	-0.013	-0.032	5.994	-1.305	-1.305	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.689	-0.872	2.112	-33.083	-41.039	23.544	-6.557	-9.031	-0.072
125	B	26	THR	0	-0.102	-0.067	4.463	0.562	0.746	-0.001	-0.007	-0.177	0.000
126	B	27	GLY	0	0.051	0.025	2.427	0.838	1.978	0.662	-0.967	-0.835	-0.004
127	B	28	ALA	0	-0.043	0.002	2.151	1.705	1.123	9.994	-2.678	-6.734	0.000
128	B	29	ASP	-1	-0.801	-0.904	2.417	-3.814	-1.954	0.352	-0.639	-1.573	0.000
129	B	30	ASP	-1	-0.891	-0.969	2.712	1.027	3.080	1.116	-0.996	-2.174	0.007
130	B	31	THR	0	-0.108	-0.046	3.260	-4.891	-3.704	0.075	-0.584	-0.679	-0.005
131	B	32	VAL	0	-0.036	-0.010	3.116	-0.087	1.531	0.132	-0.403	-1.347	0.001
132	B	33	LEU	0	0.011	-0.017	4.793	-0.551	-0.442	-0.001	-0.010	-0.098	0.000
133	B	34	GLU	-1	-0.920	-0.992	6.811	0.713	0.713	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.988	-0.998	7.853	0.517	0.517	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.020	0.002	11.334	-0.109	-0.109	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.014	-0.009	14.153	0.100	0.100	0.000	0.000	0.000	0.000
137	B	38	LEU	0	-0.007	-0.003	12.488	-0.061	-0.061	0.000	0.000	0.000	0.000
138	B	39	PRO	0	0.012	0.018	16.370	0.056	0.056	0.000	0.000	0.000	0.000
139	B	40	GLY	0	0.056	0.006	16.995	0.051	0.051	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.957	0.960	16.836	-0.132	-0.132	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.039	0.046	12.608	0.024	0.024	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.941	0.956	12.175	-0.512	-0.512	0.000	0.000	0.000	0.000
143	B	44	PRO	0	0.005	0.018	11.225	0.104	0.104	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.932	0.969	6.786	-1.869	-1.869	0.000	0.000	0.000	0.000
145	B	46	MET	0	-0.005	-0.017	8.301	-0.223	-0.223	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.005	0.033	2.420	-3.989	-0.965	1.236	-1.018	-3.242	0.011
147	B	48	GLY	0	0.054	-0.022	4.099	-0.103	0.304	0.001	-0.066	-0.342	0.000
148	B	49	GLY	0	-0.014	-0.007	1.993	-4.397	-3.735	8.882	-5.052	-4.492	0.017
149	B	50	ILE	0	0.000	0.008	1.967	-6.880	-22.051	37.279	-2.134	-19.975	0.038
150	B	51	GLY	0	-0.010	-0.015	3.835	0.021	0.709	0.009	-0.096	-0.602	0.001
151	B	52	GLY	0	0.000	0.004	6.105	-1.924	-1.924	0.000	0.000	0.000	0.000
152	B	53	PHE	0	-0.016	0.015	5.961	1.786	1.786	0.000	0.000	0.000	0.000
153	B	54	ILE	0	0.022	0.053	5.548	-0.649	-0.649	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.939	0.957	8.202	-1.499	-1.499	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.018	-0.003	5.490	-0.059	-0.059	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.908	0.957	8.618	-0.657	-0.657	0.000	0.000	0.000	0.000
157	B	58	GLN	0	-0.053	-0.020	6.629	0.134	0.134	0.000	0.000	0.000	0.000
158	B	59	TYR	0	-0.039	-0.018	8.706	0.010	0.010	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.856	-0.920	11.160	0.267	0.267	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.068	-0.054	12.806	-0.027	-0.027	0.000	0.000	0.000	0.000
161	B	62	ILE	0	0.014	-0.003	12.429	0.039	0.039	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.058	-0.052	14.075	-0.101	-0.101	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.020	0.015	10.829	0.042	0.042	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-1.004	-0.996	14.700	-0.667	-0.667	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.065	0.032	12.434	-0.047	-0.047	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.051	-0.035	16.404	0.063	0.063	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.028	0.030	18.806	0.100	0.100	0.000	0.000	0.000	0.000
168	B	69	HIS	0	0.002	-0.005	18.677	0.005	0.005	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.964	0.975	18.723	0.443	0.443	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.014	0.020	14.333	-0.010	-0.010	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.020	0.030	14.384	-0.014	-0.014	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.023	0.010	11.280	-0.059	-0.059	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.024	-0.019	7.666	-0.027	-0.027	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.028	0.023	7.293	-0.128	-0.128	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.039	-0.019	3.388	0.042	0.424	0.011	-0.053	-0.339	0.000
176	B	77	VAL	0	0.039	0.021	6.646	-0.254	-0.254	0.000	0.000	0.000	0.000
177	B	78	GLY	0	-0.032	-0.035	9.417	0.242	0.242	0.000	0.000	0.000	0.000
178	B	79	PRO	0	0.016	0.036	8.443	-0.277	-0.277	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.071	0.004	3.733	-0.132	0.541	0.009	-0.217	-0.464	-0.001
180	B	81	PRO	0	0.088	0.063	1.996	-0.855	-1.518	4.074	-0.677	-2.734	-0.001
181	B	82	VAL	0	0.014	-0.017	2.298	-1.318	-1.549	6.530	-1.362	-4.936	0.002
182	B	83	ASN	0	-0.039	-0.006	4.443	-0.390	-0.215	0.000	-0.017	-0.158	0.000
183	B	84	ILE	0	0.022	0.009	2.072	1.372	-5.469	16.984	-2.701	-7.442	-0.008
184	B	85	ILE	0	-0.008	0.009	5.339	0.276	0.276	0.000	0.000	0.000	0.000
185	B	86	GLY	0	0.148	0.041	4.436	-1.217	-1.087	-0.001	-0.015	-0.114	0.000
186	B	87	ARG	1	0.936	0.899	5.386	4.400	4.506	-0.001	-0.001	-0.105	0.000
187	B	88	ASN	0	0.041	0.085	6.083	-0.173	-0.173	0.000	0.000	0.000	0.000
188	B	89	LEU	0	0.045	-0.013	8.033	0.308	0.308	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.034	0.026	8.345	0.185	0.185	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.070	-0.030	11.490	0.230	0.230	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.052	-0.010	11.184	0.210	0.210	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.066	-0.018	13.287	0.098	0.098	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.038	0.026	16.017	0.038	0.038	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.012	-0.016	13.093	0.008	0.008	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.075	-0.042	15.040	0.033	0.033	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.018	-0.011	9.342	0.005	0.005	0.000	0.000	0.000	0.000
197	B	98	ASN	0	0.005	-0.024	13.749	0.057	0.057	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.850	-0.905	12.742	-1.399	-1.399	0.000	0.000	0.000	0.000

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