FMO DATABASE

FMODB ID: Q8J2Y

Calculation Name: 1BVE-AB-NMR60-Model20

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
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2281549.568568
FMO2-HF: Nuclear repulsion	2205072.190104
FMO2-HF: Total energy	-76477.378464
FMO2-MP2: Total energy	-76703.101418

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.
-176.741	-213.009	239.873	-82.004	-121.608	0.043

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.
-176.741	-213.009	239.873	-82.004	-121.608	-0.043

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 : -0.044 / q_NPA : -0.110

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	0.786	0.878	18.246	1.488	1.488	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.086	0.066	17.957	-0.184	-0.184	0.000	0.000	0.000	0.000
3	A	3	VAL	0	-0.012	0.006	13.238	0.101	0.101	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.065	0.030	14.561	-0.199	-0.199	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.029	-0.029	14.460	-0.160	-0.160	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.022	0.001	13.637	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.010	-0.007	10.446	0.169	0.169	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.932	0.976	5.569	1.905	1.905	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.047	0.037	8.105	0.593	0.593	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.010	-0.008	8.249	-0.295	-0.295	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.020	-0.014	11.383	0.290	0.290	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.015	-0.014	13.763	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.010	0.019	11.164	0.048	0.048	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.923	0.958	15.218	0.738	0.738	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.068	0.028	10.931	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.015	-0.011	15.367	0.092	0.092	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.062	-0.022	17.699	0.051	0.051	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.023	0.016	17.670	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.024	-0.024	17.405	-0.091	-0.091	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.956	0.991	12.778	0.147	0.147	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.887	-0.940	11.600	-0.962	-0.962	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.010	-0.022	9.462	0.070	0.070	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.008	-0.008	3.408	-0.157	0.735	0.024	-0.146	-0.771	0.000
24	A	24	LEU	0	-0.022	-0.027	5.953	-1.813	-1.813	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.669	-0.769	1.320	-70.062	-123.429	103.894	-42.687	-7.840	-0.139
26	A	26	THR	0	-0.065	-0.050	4.344	0.264	0.555	-0.001	-0.040	-0.250	0.000
27	A	27	GLY	0	0.047	0.031	2.464	1.301	2.298	0.702	-0.677	-1.022	0.003
28	A	28	ALA	0	-0.079	-0.016	2.076	2.427	1.969	9.802	-2.680	-6.663	0.001
29	A	29	ASP	-1	-0.914	-0.977	2.411	-5.503	-3.304	0.246	-0.696	-1.750	0.001
30	A	30	ASP	-1	-0.891	-0.966	2.561	1.243	3.397	0.742	-0.974	-1.922	0.007
31	A	31	THR	0	-0.081	-0.039	2.859	-6.022	-4.258	0.313	-0.934	-1.143	-0.011
32	A	32	VAL	0	-0.013	-0.007	2.778	0.484	2.036	0.231	-0.346	-1.437	0.001
33	A	33	LEU	0	-0.033	-0.028	4.669	-0.821	-0.727	0.000	-0.012	-0.082	0.000
34	A	34	GLU	-1	-0.890	-0.952	7.065	0.809	0.809	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.955	-0.979	8.473	1.277	1.277	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.061	-0.033	11.741	-0.188	-0.188	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.017	0.000	14.749	0.102	0.102	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.060	0.029	12.086	-0.126	-0.126	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.007	0.026	15.928	0.103	0.103	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.038	0.005	17.620	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.928	0.953	17.321	-0.129	-0.129	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.010	0.023	12.980	0.055	0.055	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.983	0.972	12.374	-0.702	-0.702	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.016	0.004	11.459	0.131	0.131	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.916	0.976	4.899	-3.848	-3.848	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.013	-0.031	7.813	-0.131	-0.131	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.003	0.020	2.240	-4.790	-1.509	2.596	-1.408	-4.469	0.015
48	A	48	GLY	0	0.039	-0.012	4.210	-0.081	0.327	0.000	-0.065	-0.343	0.000
49	A	49	GLY	0	-0.006	0.007	2.064	-4.708	-3.043	5.058	-3.321	-3.402	0.018
50	A	50	ILE	0	-0.031	-0.003	2.007	-9.551	-20.645	33.613	-3.750	-18.769	0.043
51	A	51	GLY	0	0.006	-0.006	3.956	0.118	0.858	0.006	-0.141	-0.606	0.001
52	A	52	GLY	0	0.000	0.001	6.097	-2.558	-2.558	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.007	0.014	6.099	2.007	2.007	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.049	0.018	5.922	-1.077	-1.077	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.948	0.965	8.148	-3.410	-3.410	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.020	0.022	5.401	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.917	0.957	8.699	-1.181	-1.181	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.035	0.006	7.089	0.394	0.394	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.042	-0.026	8.967	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.869	-0.943	10.975	0.548	0.548	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.077	-0.070	13.039	-0.076	-0.076	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.012	0.002	12.386	0.042	0.042	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.050	-0.033	14.076	-0.137	-0.137	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.038	0.021	10.913	0.072	0.072	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.988	-0.992	14.725	-0.921	-0.921	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.101	0.045	12.431	-0.046	-0.046	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.027	-0.020	16.435	0.066	0.066	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.030	0.032	19.123	0.043	0.043	0.000	0.000	0.000	0.000
69	A	69	HIS	1	0.897	0.943	18.387	1.164	1.164	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.956	0.974	18.151	0.475	0.475	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.067	0.038	14.486	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.018	0.022	14.438	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.068	0.040	10.973	-0.155	-0.155	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.009	-0.002	7.716	-0.064	-0.064	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.007	0.013	7.174	-0.145	-0.145	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.004	-0.014	2.664	0.147	0.761	0.197	-0.136	-0.676	0.000
77	A	77	VAL	0	0.042	0.025	6.540	-0.088	-0.088	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.022	-0.011	9.089	0.257	0.257	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.006	0.023	8.885	-0.281	-0.281	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.068	-0.015	3.544	1.227	1.700	0.004	-0.085	-0.393	0.000
81	A	81	PRO	0	0.053	0.022	2.070	-1.523	-1.199	1.942	-0.436	-1.829	-0.001
82	A	82	VAL	0	0.019	-0.001	3.127	-2.885	-0.666	0.422	-0.559	-2.082	0.005
83	A	83	ASN	0	-0.022	0.019	5.054	-0.313	-0.154	-0.001	-0.006	-0.153	0.000
84	A	84	ILE	0	-0.037	-0.015	2.350	-2.976	-0.633	1.236	-0.713	-2.866	0.000
85	A	85	ILE	0	-0.025	-0.004	5.956	1.027	1.027	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.101	0.051	4.336	-1.333	-1.270	-0.001	-0.021	-0.042	0.000
87	A	87	ARG	1	1.000	0.986	5.206	3.290	3.397	-0.001	-0.003	-0.103	0.000
88	A	88	ASN	0	-0.065	0.014	6.148	-0.220	-0.220	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.002	-0.011	8.222	0.428	0.428	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.028	0.015	7.823	0.339	0.339	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.028	-0.026	11.183	0.285	0.285	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.130	-0.063	12.775	0.287	0.287	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.066	-0.032	13.842	0.153	0.153	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.004	0.011	16.001	0.051	0.051	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.018	-0.020	13.003	0.037	0.037	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.031	-0.009	14.741	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.003	-0.010	9.264	-0.105	-0.105	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.019	-0.038	13.871	0.078	0.078	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.850	-0.903	12.299	-1.812	-1.812	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.823	0.898	17.789	1.579	1.579	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.042	0.043	18.124	-0.118	-0.118	0.000	0.000	0.000	0.000
102	B	3	VAL	0	0.010	0.016	13.697	0.111	0.111	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.019	0.006	15.772	-0.165	-0.165	0.000	0.000	0.000	0.000
104	B	5	LEU	0	0.136	0.038	10.064	-0.277	-0.277	0.000	0.000	0.000	0.000
105	B	6	TRP	0	-0.055	-0.015	12.579	-0.098	-0.098	0.000	0.000	0.000	0.000
106	B	7	GLN	0	-0.023	-0.016	12.017	0.138	0.138	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.959	0.977	7.669	1.227	1.227	0.000	0.000	0.000	0.000
108	B	9	PRO	0	0.040	0.041	8.518	0.521	0.521	0.000	0.000	0.000	0.000
109	B	10	LEU	0	-0.006	-0.008	8.692	-0.312	-0.312	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.025	-0.017	11.833	0.181	0.181	0.000	0.000	0.000	0.000
111	B	12	THR	0	0.002	0.001	13.804	-0.041	-0.041	0.000	0.000	0.000	0.000
112	B	13	ILE	0	0.001	0.017	11.190	0.019	0.019	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.939	0.970	14.930	0.838	0.838	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.053	0.040	10.911	-0.038	-0.038	0.000	0.000	0.000	0.000
115	B	16	GLY	0	-0.005	-0.013	15.389	0.122	0.122	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.025	-0.012	17.978	0.018	0.018	0.000	0.000	0.000	0.000
117	B	18	GLN	0	-0.025	-0.016	17.510	0.041	0.041	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.029	-0.022	17.490	-0.090	-0.090	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.922	0.981	12.748	0.372	0.372	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.883	-0.949	11.693	-1.166	-1.166	0.000	0.000	0.000	0.000
121	B	22	ALA	0	0.002	-0.011	9.529	0.051	0.051	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.026	-0.017	3.765	-0.056	0.449	0.007	-0.059	-0.453	0.000
123	B	24	LEU	0	-0.019	-0.022	6.477	-1.137	-1.137	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.716	-0.875	2.333	-35.267	-30.108	5.059	-4.085	-6.133	-0.048
125	B	26	THR	0	-0.040	-0.050	4.770	0.787	0.946	-0.001	-0.004	-0.155	0.000
126	B	27	GLY	0	-0.021	-0.006	2.582	0.708	1.793	0.466	-0.823	-0.727	-0.002
127	B	28	ALA	0	-0.001	0.026	2.090	-0.408	-0.443	10.036	-3.081	-6.920	-0.004
128	B	29	ASP	-1	-0.897	-0.980	2.395	-3.660	-1.264	2.050	-1.164	-3.282	0.008
129	B	30	ASP	-1	-0.870	-0.984	2.158	-10.216	-8.292	2.820	-1.901	-2.843	0.001
130	B	31	THR	0	-0.030	-0.020	3.372	-1.053	-0.180	0.049	-0.356	-0.567	-0.004
131	B	32	VAL	0	-0.045	-0.002	2.984	-0.307	1.188	0.203	-0.354	-1.344	0.001
132	B	33	LEU	0	0.007	-0.020	4.596	-0.186	-0.090	0.000	-0.016	-0.081	0.000
133	B	34	GLU	-1	-0.923	-0.979	7.598	0.587	0.587	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.937	-0.982	8.688	0.174	0.174	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.031	0.002	11.936	-0.102	-0.102	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.018	0.000	14.830	0.042	0.042	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.067	0.006	13.198	-0.110	-0.110	0.000	0.000	0.000	0.000
138	B	39	PRO	0	0.011	0.014	16.416	0.093	0.093	0.000	0.000	0.000	0.000
139	B	40	GLY	0	-0.039	-0.031	18.137	0.003	0.003	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.935	0.957	17.299	0.169	0.169	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.056	0.057	12.954	-0.034	-0.034	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.921	0.951	12.556	0.138	0.138	0.000	0.000	0.000	0.000
143	B	44	PRO	0	0.015	0.010	11.491	-0.065	-0.065	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.926	0.976	6.668	0.243	0.243	0.000	0.000	0.000	0.000
145	B	46	MET	0	0.001	-0.028	7.910	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.005	0.026	2.161	-4.588	-1.618	2.711	-1.601	-4.080	0.016
147	B	48	GLY	0	0.058	-0.039	3.547	0.139	0.762	0.008	-0.147	-0.483	0.000
148	B	49	GLY	0	-0.006	-0.011	1.965	-6.558	-6.450	13.694	-7.194	-6.608	0.008
149	B	50	ILE	0	-0.006	0.017	2.018	-4.131	-20.602	34.658	1.263	-19.451	0.037
150	B	51	GLY	0	-0.012	-0.021	3.965	-0.213	0.504	0.011	-0.163	-0.565	0.001
151	B	52	GLY	0	0.000	-0.004	6.006	-2.572	-2.572	0.000	0.000	0.000	0.000
152	B	53	PHE	0	0.003	0.051	5.710	2.235	2.235	0.000	0.000	0.000	0.000
153	B	54	ILE	0	-0.005	0.031	5.346	-0.941	-0.941	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.936	0.964	7.962	-2.790	-2.790	0.000	0.000	0.000	0.000
155	B	56	VAL	0	-0.006	-0.026	5.555	0.166	0.166	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.901	0.943	8.676	-0.801	-0.801	0.000	0.000	0.000	0.000
157	B	58	GLN	0	0.008	-0.003	7.827	-0.269	-0.269	0.000	0.000	0.000	0.000
158	B	59	TYR	0	-0.002	0.013	9.209	0.232	0.232	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.799	-0.922	10.579	-1.474	-1.474	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.052	-0.041	12.528	0.079	0.079	0.000	0.000	0.000	0.000
161	B	62	ILE	0	-0.017	-0.010	11.744	0.159	0.159	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.062	-0.037	13.987	-0.141	-0.141	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.032	0.010	10.435	0.112	0.112	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.985	-1.001	14.275	-1.275	-1.275	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.098	0.047	11.611	-0.050	-0.050	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.059	-0.024	15.833	-0.006	-0.006	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.084	0.043	18.942	0.132	0.132	0.000	0.000	0.000	0.000
168	B	69	HIS	0	-0.069	-0.028	18.200	0.076	0.076	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.906	0.950	17.725	0.880	0.880	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.052	0.034	13.788	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.019	0.024	13.921	-0.042	-0.042	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.066	0.025	10.658	-0.075	-0.075	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.039	-0.019	7.200	0.280	0.280	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.014	0.008	7.156	-0.633	-0.633	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.033	-0.023	3.444	0.311	0.760	0.015	-0.087	-0.377	0.000
176	B	77	VAL	0	0.032	0.028	6.590	0.107	0.107	0.000	0.000	0.000	0.000
177	B	78	GLY	0	-0.003	-0.002	8.898	0.200	0.200	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.043	0.004	8.715	-0.275	-0.275	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.046	0.014	3.913	1.001	1.445	0.004	-0.100	-0.347	0.000
180	B	81	PRO	0	0.037	0.016	1.933	-1.016	-1.868	4.023	-0.787	-2.384	-0.001
181	B	82	VAL	0	0.071	0.023	3.268	-2.408	-0.543	0.273	-0.458	-1.680	0.005
182	B	83	ASN	0	-0.047	-0.003	5.123	-0.378	-0.228	-0.001	-0.007	-0.143	0.000
183	B	84	ILE	0	-0.003	-0.010	2.050	-2.764	-0.390	2.766	-1.025	-4.115	-0.005
184	B	85	ILE	0	-0.007	0.017	4.985	0.170	0.321	-0.001	-0.008	-0.142	0.000
185	B	86	GLY	0	0.166	0.056	4.522	-0.820	-0.693	-0.001	-0.011	-0.115	0.000
186	B	87	ARG	1	0.868	0.926	5.465	3.081	3.081	0.000	0.000	0.000	0.000
187	B	88	ASN	0	0.018	0.057	5.978	0.001	0.001	0.000	0.000	0.000	0.000
188	B	89	LEU	0	0.019	-0.003	7.696	0.464	0.464	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.053	0.014	7.952	0.338	0.338	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.063	-0.021	11.028	0.336	0.336	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.050	-0.031	11.332	0.318	0.318	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.069	-0.018	12.432	0.147	0.147	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.043	0.030	15.269	0.086	0.086	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.004	-0.019	12.585	0.059	0.059	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.076	-0.048	14.600	0.058	0.058	0.000	0.000	0.000	0.000
196	B	97	LEU	0	0.003	0.010	9.488	-0.004	-0.004	0.000	0.000	0.000	0.000
197	B	98	ASN	0	-0.046	-0.030	14.025	0.151	0.151	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.840	-0.914	12.802	-1.473	-1.473	0.000	0.000	0.000	0.000

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