FMO DATABASE

FMODB ID: 5981Z

Calculation Name: 1BVE-AB-NMR60-Model17

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	-2301328.031073
FMO2-HF: Nuclear repulsion	2224851.360719
FMO2-HF: Total energy	-76476.670354
FMO2-MP2: Total energy	-76702.601512

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.
-126.249	-202.776	288.191	-69.927	-141.738	0.058

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.
-126.249	-202.776	288.191	-69.927	-141.738	-0.058

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 : -0.059 / q_NPA : -0.094

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	0.851	0.914	16.945	1.395	1.395	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.050	0.054	16.804	-0.119	-0.119	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.022	0.015	11.309	0.052	0.052	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.011	-0.026	12.945	-0.342	-0.342	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.028	-0.009	11.709	-0.248	-0.248	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.033	-0.010	10.050	-0.062	-0.062	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.031	-0.020	7.267	0.411	0.411	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.909	0.948	4.985	0.653	0.653	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.025	0.015	7.376	0.681	0.681	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.001	-0.003	5.566	-0.305	-0.305	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.039	-0.022	9.494	0.258	0.258	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.018	-0.010	11.900	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.006	0.007	11.790	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.945	0.956	14.999	0.438	0.438	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.046	0.033	11.508	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.009	0.011	15.873	0.064	0.064	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.056	-0.027	18.437	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.008	0.004	16.652	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.009	-0.008	16.293	-0.070	-0.070	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.912	0.977	11.171	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.911	-0.953	7.397	-0.625	-0.625	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.050	-0.026	9.090	0.081	0.081	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.049	-0.007	2.574	-1.244	0.108	2.753	-0.743	-3.362	0.001
24	A	24	LEU	0	-0.007	-0.021	5.661	-1.510	-1.510	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.680	-0.838	1.642	-33.351	-66.218	58.644	-14.904	-10.872	-0.120
26	A	26	THR	0	-0.050	-0.037	4.608	0.999	1.212	-0.001	-0.012	-0.200	0.000
27	A	27	GLY	0	0.068	0.026	2.648	1.579	2.531	0.369	-0.539	-0.782	0.003
28	A	28	ALA	0	-0.064	-0.017	2.137	2.168	1.985	8.947	-2.859	-5.906	0.005
29	A	29	ASP	-1	-0.902	-0.985	2.496	1.147	2.430	0.447	-0.165	-1.565	0.000
30	A	30	ASP	-1	-0.787	-0.990	2.976	-0.168	1.251	0.123	-0.556	-0.986	0.005
31	A	31	THR	0	-0.043	-0.018	3.560	-3.125	-2.440	0.016	-0.304	-0.396	-0.002
32	A	32	VAL	0	-0.006	-0.004	2.968	-0.139	1.219	0.190	-0.282	-1.267	0.000
33	A	33	LEU	0	0.004	-0.020	4.630	-0.609	-0.510	0.000	-0.014	-0.085	0.000
34	A	34	GLU	-1	-0.952	-0.992	7.648	1.091	1.091	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.969	-0.980	8.676	0.845	0.845	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.046	-0.015	12.184	-0.129	-0.129	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.016	-0.007	14.943	0.087	0.087	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.031	-0.010	12.059	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.000	0.019	15.767	0.022	0.022	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.075	0.013	17.413	0.063	0.063	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.896	0.940	17.166	-0.288	-0.288	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.030	0.038	12.843	0.033	0.033	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.902	0.950	11.662	-0.940	-0.940	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.019	0.006	10.973	0.100	0.100	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.986	1.001	3.151	-6.661	-6.245	0.009	-0.116	-0.310	0.001
46	A	46	MET	0	-0.028	-0.016	7.247	-0.074	-0.074	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.030	0.010	2.029	-3.367	-1.376	3.618	-1.343	-4.266	0.010
48	A	48	GLY	0	0.074	0.002	4.320	-0.058	0.332	0.000	-0.062	-0.329	0.000
49	A	49	GLY	0	-0.029	-0.011	2.012	-4.497	-3.628	7.746	-4.427	-4.187	0.019
50	A	50	ILE	0	-0.027	-0.015	1.936	-7.586	-22.700	37.800	-2.829	-19.857	0.037
51	A	51	GLY	0	0.022	-0.005	3.868	0.575	1.423	0.007	-0.152	-0.703	0.001
52	A	52	GLY	0	0.005	0.005	6.080	-2.235	-2.235	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.017	0.004	6.144	1.703	1.703	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.004	0.036	5.858	-0.646	-0.646	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.927	0.936	8.485	-2.233	-2.233	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.030	0.014	4.465	-0.169	-0.037	-0.001	-0.006	-0.126	0.000
57	A	57	ARG	1	0.934	0.975	7.825	-1.157	-1.157	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.059	-0.038	7.547	0.459	0.459	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.010	0.007	9.122	-0.072	-0.072	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.813	-0.901	11.235	0.847	0.847	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.074	-0.047	12.678	-0.044	-0.044	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.006	0.005	12.375	0.020	0.020	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.034	-0.032	14.530	-0.099	-0.099	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.012	-0.004	10.940	0.036	0.036	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.982	-0.977	14.856	-0.660	-0.660	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.056	0.017	12.732	-0.095	-0.095	0.000	0.000	0.000	0.000
67	A	67	CYS	0	0.029	0.023	15.536	0.050	0.050	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.034	-0.006	17.184	0.083	0.083	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.012	-0.004	18.813	0.174	0.174	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.932	0.949	18.495	0.303	0.303	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.060	0.039	14.907	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.051	0.007	15.178	0.027	0.027	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.055	0.007	11.705	-0.115	-0.115	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.044	-0.014	7.959	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.067	0.033	7.606	-0.068	-0.068	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.020	-0.032	3.431	0.074	0.553	0.018	-0.083	-0.413	0.000
77	A	77	VAL	0	0.018	0.017	7.041	-0.259	-0.259	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.012	-0.013	8.736	0.226	0.226	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.013	0.022	9.209	-0.276	-0.276	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.082	-0.002	4.052	0.431	0.781	0.001	-0.059	-0.293	0.000
81	A	81	PRO	0	0.064	0.032	2.175	-1.267	-0.587	1.076	-0.315	-1.441	-0.001
82	A	82	VAL	0	0.058	0.013	2.425	-2.387	-0.973	2.790	-0.838	-3.366	0.003
83	A	83	ASN	0	-0.024	-0.001	4.584	-0.141	0.023	0.000	-0.010	-0.153	0.000
84	A	84	ILE	0	-0.010	-0.004	2.218	-3.163	-1.693	4.892	-1.163	-5.199	0.001
85	A	85	ILE	0	0.021	0.034	5.359	0.794	0.958	-0.001	-0.005	-0.158	0.000
86	A	86	GLY	0	0.103	0.030	5.208	-1.352	-1.352	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.838	0.926	5.411	4.245	4.245	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.172	0.014	6.615	-0.560	-0.560	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.052	8.983	0.139	0.139	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.022	0.007	7.969	0.056	0.056	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.005	-0.004	12.053	0.116	0.116	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.094	0.051	12.400	0.137	0.137	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.063	-0.017	14.263	0.054	0.054	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.016	0.014	17.309	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.003	-0.005	13.209	-0.048	-0.048	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.053	-0.047	15.139	0.128	0.128	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.002	0.021	9.470	-0.086	-0.086	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.033	-0.039	14.005	0.245	0.245	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.838	-0.918	14.368	-1.598	-1.598	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.805	0.891	17.657	1.427	1.427	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.095	0.082	17.587	-0.134	-0.134	0.000	0.000	0.000	0.000
102	B	3	VAL	0	-0.031	-0.010	14.078	0.116	0.116	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.023	-0.010	15.522	-0.151	-0.151	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.044	-0.008	16.135	0.082	0.082	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.041	0.007	13.004	0.096	0.096	0.000	0.000	0.000	0.000
106	B	7	GLN	0	0.016	0.011	11.263	0.230	0.230	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.945	0.969	7.664	-0.747	-0.747	0.000	0.000	0.000	0.000
108	B	9	PRO	0	-0.024	0.008	8.965	0.242	0.242	0.000	0.000	0.000	0.000
109	B	10	LEU	0	0.028	-0.001	6.872	-0.412	-0.412	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.061	-0.028	10.432	0.181	0.181	0.000	0.000	0.000	0.000
111	B	12	THR	0	0.028	-0.006	12.410	-0.066	-0.066	0.000	0.000	0.000	0.000
112	B	13	ILE	0	-0.007	0.011	11.204	-0.025	-0.025	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.951	0.962	14.486	0.633	0.633	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.024	0.025	11.414	-0.074	-0.074	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.023	0.010	15.729	0.100	0.100	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.051	-0.022	18.308	0.078	0.078	0.000	0.000	0.000	0.000
117	B	18	GLN	0	0.044	0.015	13.717	0.023	0.023	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.041	-0.029	15.147	-0.097	-0.097	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.944	0.992	9.813	0.163	0.163	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.889	-0.944	8.106	-0.420	-0.420	0.000	0.000	0.000	0.000
121	B	22	ALA	0	0.003	-0.022	8.069	0.094	0.094	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.046	-0.021	2.391	-1.370	-0.002	1.496	-0.545	-2.319	0.002
123	B	24	LEU	0	-0.015	-0.026	5.372	-1.550	-1.550	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.694	-0.810	1.577	-45.236	-75.187	55.129	-16.282	-8.897	-0.088
125	B	26	THR	0	-0.080	-0.054	4.265	-0.083	0.234	0.000	-0.096	-0.220	0.000
126	B	27	GLY	0	0.049	0.047	2.800	1.362	2.903	0.189	-0.795	-0.935	0.002
127	B	28	ALA	0	-0.019	0.003	2.190	4.966	2.938	12.912	-4.026	-6.858	-0.004
128	B	29	ASP	-1	-0.769	-0.894	2.059	-7.126	-5.903	3.234	-1.608	-2.849	0.012
129	B	30	ASP	-1	-0.974	-1.009	2.412	-6.473	-4.494	0.317	-0.922	-1.373	-0.003
130	B	31	THR	0	-0.083	-0.056	3.519	-2.287	-1.495	0.021	-0.364	-0.449	-0.003
131	B	32	VAL	0	-0.039	-0.006	3.104	-0.176	1.462	0.110	-0.433	-1.315	0.002
132	B	33	LEU	0	0.007	-0.026	4.869	-0.202	-0.097	-0.001	-0.008	-0.096	0.000
133	B	34	GLU	-1	-0.957	-0.967	6.819	0.796	0.796	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.991	-0.994	7.566	0.398	0.398	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.026	0.000	11.047	-0.072	-0.072	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.039	-0.018	13.782	0.028	0.028	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.034	0.014	13.537	-0.098	-0.098	0.000	0.000	0.000	0.000
138	B	39	PRO	0	0.015	0.015	16.544	0.081	0.081	0.000	0.000	0.000	0.000
139	B	40	GLY	0	-0.031	-0.025	18.418	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.959	0.961	17.352	0.405	0.405	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.026	0.039	12.857	-0.042	-0.042	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.936	0.954	12.038	0.446	0.446	0.000	0.000	0.000	0.000
143	B	44	PRO	0	-0.003	0.010	11.099	-0.032	-0.032	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.978	0.992	4.346	1.056	1.190	-0.001	-0.006	-0.128	0.000
145	B	46	MET	0	-0.030	-0.021	7.648	0.105	0.105	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.014	0.009	2.155	-2.855	-2.968	8.394	-1.808	-6.474	0.020
147	B	48	GLY	0	0.077	-0.012	3.852	-0.127	0.392	0.004	-0.110	-0.412	0.000
148	B	49	GLY	0	-0.019	-0.013	1.995	-4.693	-4.692	12.203	-6.392	-5.812	0.017
149	B	50	ILE	0	0.013	0.012	1.957	-4.252	-18.686	29.873	2.092	-17.531	0.022
150	B	51	GLY	0	-0.023	-0.024	4.115	0.184	0.789	0.012	-0.160	-0.457	0.001
151	B	52	GLY	0	0.010	0.008	6.167	-1.970	-1.970	0.000	0.000	0.000	0.000
152	B	53	PHE	0	-0.004	0.030	5.837	1.910	1.910	0.000	0.000	0.000	0.000
153	B	54	ILE	0	0.019	0.045	5.288	-0.373	-0.373	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.934	0.958	7.649	-1.376	-1.376	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.007	-0.002	5.571	0.025	0.025	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.921	0.953	8.574	-0.335	-0.335	0.000	0.000	0.000	0.000
157	B	58	GLN	0	-0.004	-0.015	7.069	-0.409	-0.409	0.000	0.000	0.000	0.000
158	B	59	TYR	0	0.031	0.027	9.151	0.237	0.237	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.829	-0.922	11.202	-1.613	-1.613	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.090	-0.066	13.294	0.112	0.112	0.000	0.000	0.000	0.000
161	B	62	ILE	0	-0.011	-0.004	11.798	0.163	0.163	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.074	-0.044	14.787	-0.123	-0.123	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.044	0.022	11.414	0.105	0.105	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.947	-0.973	15.303	-0.823	-0.823	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.055	0.032	12.425	0.024	0.024	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.038	-0.016	15.992	0.042	0.042	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.094	0.043	17.847	0.053	0.053	0.000	0.000	0.000	0.000
168	B	69	HIS	1	0.784	0.891	18.380	1.194	1.194	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.957	0.975	18.732	0.581	0.581	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.063	0.043	15.825	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	72	ILE	0	0.001	0.027	15.542	0.068	0.068	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.042	0.017	11.793	-0.123	-0.123	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.006	-0.003	8.083	0.230	0.230	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.006	0.005	7.749	-0.630	-0.630	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.015	-0.017	3.453	0.211	0.661	0.016	-0.079	-0.387	0.000
176	B	77	VAL	0	0.035	0.026	7.123	0.098	0.098	0.000	0.000	0.000	0.000
177	B	78	GLY	0	0.034	0.003	8.953	0.140	0.140	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.004	0.021	8.333	-0.243	-0.243	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.056	-0.013	3.335	0.316	1.444	0.031	-0.395	-0.764	-0.002
180	B	81	PRO	0	0.052	0.042	2.026	-1.402	-2.271	5.060	-0.933	-3.257	0.003
181	B	82	VAL	0	0.019	-0.004	2.444	-3.572	-1.636	4.274	-1.577	-4.633	0.004
182	B	83	ASN	0	0.019	0.002	4.123	-0.513	-0.283	0.001	-0.013	-0.218	0.000
183	B	84	ILE	0	0.029	0.032	1.967	4.427	-7.498	25.476	-3.658	-9.893	-0.006
184	B	85	ILE	0	0.010	0.016	5.189	-0.273	-0.083	-0.001	-0.009	-0.181	0.000
185	B	86	GLY	0	0.128	0.045	4.785	-1.134	-1.061	-0.001	-0.014	-0.058	0.000
186	B	87	ARG	1	0.914	0.904	5.762	4.936	4.936	0.000	0.000	0.000	0.000
187	B	88	ASN	0	0.062	0.086	6.392	-0.030	-0.030	0.000	0.000	0.000	0.000
188	B	89	LEU	0	-0.024	-0.031	8.163	0.680	0.680	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.083	0.025	8.122	0.358	0.358	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.025	-0.003	10.655	0.336	0.336	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.063	-0.019	13.059	0.414	0.414	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.073	-0.027	13.083	0.198	0.198	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.057	0.033	15.751	0.105	0.105	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.035	0.001	12.095	0.039	0.039	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.063	-0.044	13.234	-0.207	-0.207	0.000	0.000	0.000	0.000
196	B	97	LEU	0	0.000	0.002	8.693	0.014	0.014	0.000	0.000	0.000	0.000
197	B	98	ASN	0	0.033	-0.006	13.069	-0.016	-0.016	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.839	-0.904	11.758	-1.325	-1.325	0.000	0.000	0.000	0.000

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