FMO DATABASE

FMODB ID: 6381Z

Calculation Name: 1BVE-AB-NMR60-Model23

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	-2276124.316185
FMO2-HF: Nuclear repulsion	2199646.46345
FMO2-HF: Total energy	-76477.852736
FMO2-MP2: Total energy	-76703.4948

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.
-153.877	-231.388	300.128	-99.655	-122.973	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.
-153.877	-231.388	300.128	-99.655	-122.973	-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 : -0.168

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	0.846	0.911	18.140	1.362	1.362	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.061	0.059	17.928	-0.084	-0.084	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.017	0.012	13.534	0.066	0.066	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.027	-0.003	15.335	-0.085	-0.085	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.019	-0.011	14.953	-0.135	-0.135	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.037	0.009	13.567	0.016	0.016	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.021	-0.020	11.135	0.115	0.115	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.900	0.955	6.994	1.499	1.499	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.007	0.031	8.192	0.552	0.552	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.036	-0.002	7.717	-0.388	-0.388	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.034	-0.021	11.203	0.379	0.379	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.004	-0.016	13.162	-0.120	-0.120	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.007	0.010	11.016	0.092	0.092	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.940	0.965	14.829	0.766	0.766	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.032	0.036	11.086	0.037	0.037	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.053	0.006	15.484	0.070	0.070	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.071	-0.031	18.271	0.053	0.053	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.011	-0.003	16.590	0.044	0.044	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.019	-0.005	17.006	-0.086	-0.086	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.904	0.969	10.354	1.014	1.014	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.900	-0.942	10.335	-1.314	-1.314	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.054	-0.024	9.224	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.009	0.006	3.166	-0.454	0.779	0.105	-0.244	-1.094	0.001
24	A	24	LEU	0	-0.024	-0.021	5.879	-1.812	-1.812	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.683	-0.767	1.296	-57.549	-95.935	80.297	-35.471	-6.441	-0.107
26	A	26	THR	0	-0.071	-0.061	4.567	1.162	1.362	-0.001	-0.013	-0.187	0.000
27	A	27	GLY	0	0.071	0.027	2.985	1.280	1.920	0.105	-0.291	-0.454	0.000
28	A	28	ALA	0	-0.114	-0.031	2.090	0.606	-2.488	12.806	-3.597	-6.116	0.004
29	A	29	ASP	-1	-0.817	-0.922	2.301	-0.590	0.595	0.861	-0.282	-1.764	0.000
30	A	30	ASP	-1	-0.868	-0.969	2.700	-1.708	0.180	0.426	-0.815	-1.499	0.009
31	A	31	THR	0	-0.096	-0.036	3.359	-4.078	-3.124	0.044	-0.472	-0.526	-0.004
32	A	32	VAL	0	0.000	0.008	3.021	0.002	1.361	0.115	-0.290	-1.185	0.001
33	A	33	LEU	0	-0.004	-0.017	4.699	-0.561	-0.481	-0.001	-0.009	-0.071	0.000
34	A	34	GLU	-1	-0.887	-0.953	5.726	-0.127	-0.127	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.987	-0.994	7.903	0.292	0.292	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.029	-0.010	11.173	-0.125	-0.125	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.001	0.009	14.093	0.095	0.095	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.058	0.012	13.482	-0.084	-0.084	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.047	-0.003	16.893	0.076	0.076	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.071	0.023	17.933	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.926	0.957	17.550	-0.131	-0.131	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.021	0.019	13.355	0.016	0.016	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.915	0.958	12.023	-0.400	-0.400	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.007	0.007	11.364	0.074	0.074	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.920	0.971	6.478	-1.923	-1.923	0.000	0.000	0.000	0.000
46	A	46	MET	0	0.025	-0.001	8.135	-0.198	-0.198	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.018	0.013	2.705	-3.683	-0.965	1.705	-1.017	-3.407	0.013
48	A	48	GLY	0	0.060	-0.015	4.208	0.063	0.402	0.000	-0.059	-0.279	0.000
49	A	49	GLY	0	-0.019	-0.013	2.081	-4.137	-3.324	8.054	-4.387	-4.481	0.015
50	A	50	ILE	0	-0.004	0.009	2.002	-4.504	-19.945	36.254	-1.271	-19.543	0.028
51	A	51	GLY	0	-0.019	-0.019	4.036	-0.297	0.407	0.010	-0.174	-0.541	0.001
52	A	52	GLY	0	0.027	0.009	6.340	-1.825	-1.825	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.005	0.028	6.231	1.636	1.636	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.004	0.068	5.654	-0.577	-0.577	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.946	0.951	8.355	-1.629	-1.629	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.022	-0.002	5.628	-0.057	-0.057	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.908	0.963	8.923	-0.719	-0.719	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.009	0.000	8.193	0.289	0.289	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.019	0.017	9.821	0.040	0.040	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.860	-0.943	11.609	0.203	0.203	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.032	-0.029	13.273	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.011	-0.007	12.954	0.027	0.027	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.015	-0.008	14.248	-0.095	-0.095	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.004	0.000	10.503	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.921	-0.971	14.441	-0.824	-0.824	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.056	0.025	11.823	-0.095	-0.095	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.009	-0.016	15.899	0.068	0.068	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.006	0.017	18.505	0.084	0.084	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.035	-0.021	17.749	0.101	0.101	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.911	0.930	17.733	0.595	0.595	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.066	0.057	14.595	0.037	0.037	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.001	0.013	15.023	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.023	0.010	11.297	-0.075	-0.075	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.049	-0.018	8.055	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.019	0.013	7.571	-0.070	-0.070	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.018	-0.022	3.591	0.065	0.390	0.007	-0.048	-0.284	0.000
77	A	77	VAL	0	-0.010	0.007	7.118	-0.294	-0.294	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.024	-0.050	9.410	0.288	0.288	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.023	0.020	8.702	-0.343	-0.343	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.107	-0.018	3.641	0.085	0.794	0.012	-0.232	-0.490	-0.001
81	A	81	PRO	0	0.078	0.034	1.982	-1.053	-1.275	3.326	-0.642	-2.462	0.002
82	A	82	VAL	0	0.056	0.018	2.550	-3.884	-1.344	2.832	-1.198	-4.175	0.003
83	A	83	ASN	0	-0.027	-0.012	4.238	0.015	0.256	0.000	-0.008	-0.232	0.000
84	A	84	ILE	0	-0.016	-0.015	2.255	-3.885	-1.078	2.971	-1.064	-4.714	0.000
85	A	85	ILE	0	-0.021	0.007	5.071	1.189	1.385	-0.001	-0.007	-0.189	0.000
86	A	86	GLY	0	0.116	0.043	4.520	-1.059	-0.970	-0.001	-0.015	-0.072	0.000
87	A	87	ARG	1	0.975	0.963	5.372	3.769	3.872	-0.001	-0.002	-0.100	0.000
88	A	88	ASN	0	0.011	0.080	6.357	-0.362	-0.362	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.022	-0.002	8.180	0.164	0.164	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.056	-0.002	8.594	0.218	0.218	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.024	-0.050	11.015	0.212	0.212	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.084	-0.030	13.048	0.215	0.215	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.056	-0.017	13.501	0.090	0.090	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.019	0.021	15.894	0.053	0.053	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.014	-0.016	13.611	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.061	-0.032	15.572	0.057	0.057	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.015	-0.011	9.511	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.024	-0.012	14.090	0.080	0.080	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.824	-0.903	12.331	-1.295	-1.295	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.760	0.871	17.713	1.263	1.263	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.059	0.054	17.769	-0.141	-0.141	0.000	0.000	0.000	0.000
102	B	3	VAL	0	0.001	0.008	13.786	0.098	0.098	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.061	0.017	15.407	-0.173	-0.173	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.048	-0.038	12.892	0.063	0.063	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.018	0.034	12.378	-0.167	-0.167	0.000	0.000	0.000	0.000
106	B	7	GLN	0	-0.036	-0.013	10.063	0.081	0.081	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.961	0.964	3.896	1.250	1.552	0.001	-0.036	-0.267	0.000
108	B	9	PRO	0	-0.003	0.006	8.671	0.490	0.490	0.000	0.000	0.000	0.000
109	B	10	LEU	0	0.006	0.009	7.509	-0.403	-0.403	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.026	-0.010	10.971	0.280	0.280	0.000	0.000	0.000	0.000
111	B	12	THR	0	-0.014	-0.018	13.223	0.031	0.031	0.000	0.000	0.000	0.000
112	B	13	ILE	0	0.008	0.009	12.316	0.001	0.001	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.941	0.963	15.407	0.410	0.410	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.074	0.038	11.532	-0.012	-0.012	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.003	-0.008	16.014	0.074	0.074	0.000	0.000	0.000	0.000
116	B	17	GLY	0	0.005	0.007	18.471	-0.019	-0.019	0.000	0.000	0.000	0.000
117	B	18	GLN	0	-0.065	-0.023	17.821	0.021	0.021	0.000	0.000	0.000	0.000
118	B	19	LEU	0	0.006	-0.009	17.484	-0.054	-0.054	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.929	0.982	12.327	0.164	0.164	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.876	-0.943	10.483	-0.989	-0.989	0.000	0.000	0.000	0.000
121	B	22	ALA	0	0.001	-0.014	9.196	0.132	0.132	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.017	-0.003	3.023	-0.907	0.410	0.252	-0.320	-1.248	0.001
123	B	24	LEU	0	-0.053	-0.029	6.031	-1.358	-1.358	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.650	-0.794	1.396	-43.603	-87.854	82.947	-30.445	-8.250	-0.095
125	B	26	THR	0	-0.100	-0.081	4.263	0.076	0.309	-0.001	-0.030	-0.202	0.000
126	B	27	GLY	0	0.022	0.022	2.529	1.187	2.175	0.361	-0.671	-0.678	-0.003
127	B	28	ALA	0	-0.033	0.011	2.170	2.650	1.454	12.000	-3.359	-7.444	0.002
128	B	29	ASP	-1	-0.809	-0.944	2.344	-3.517	-1.291	0.493	-0.777	-1.942	0.007
129	B	30	ASP	-1	-0.908	-0.998	2.738	0.912	2.666	0.263	-0.665	-1.352	0.004
130	B	31	THR	0	-0.047	0.002	3.371	-4.247	-3.248	0.043	-0.493	-0.549	-0.004
131	B	32	VAL	0	-0.021	0.004	2.933	-0.186	1.567	0.261	-0.413	-1.601	0.001
132	B	33	LEU	0	-0.005	-0.028	4.637	-0.615	-0.502	0.000	-0.015	-0.098	0.000
133	B	34	GLU	-1	-0.931	-0.945	7.396	0.945	0.945	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.975	-0.981	8.413	0.804	0.804	0.000	0.000	0.000	0.000
135	B	36	MET	0	0.005	0.000	11.779	-0.143	-0.143	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.032	-0.019	14.776	0.068	0.068	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.042	0.001	11.681	-0.088	-0.088	0.000	0.000	0.000	0.000
138	B	39	PRO	0	-0.035	0.001	15.633	0.064	0.064	0.000	0.000	0.000	0.000
139	B	40	GLY	0	0.058	0.015	17.006	-0.056	-0.056	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.930	0.956	16.525	-0.087	-0.087	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.050	0.039	12.218	0.033	0.033	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.954	0.963	11.528	-0.579	-0.579	0.000	0.000	0.000	0.000
143	B	44	PRO	0	-0.001	0.018	10.604	0.160	0.160	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.935	0.979	5.192	-2.707	-2.707	0.000	0.000	0.000	0.000
145	B	46	MET	0	-0.014	-0.033	8.040	-0.105	-0.105	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.033	0.012	2.538	-3.940	-1.241	2.185	-1.068	-3.816	0.014
147	B	48	GLY	0	0.052	0.003	4.379	0.183	0.544	0.000	-0.058	-0.304	0.000
148	B	49	GLY	0	-0.013	0.004	2.066	-4.380	-2.997	6.002	-3.672	-3.713	0.020
149	B	50	ILE	0	-0.015	-0.001	1.926	-6.641	-20.401	36.969	-3.471	-19.739	0.038
150	B	51	GLY	0	0.022	-0.031	3.838	0.805	1.579	0.008	-0.116	-0.666	0.001
151	B	52	GLY	0	-0.001	0.000	6.031	-2.169	-2.169	0.000	0.000	0.000	0.000
152	B	53	PHE	0	0.004	-0.001	6.076	1.540	1.540	0.000	0.000	0.000	0.000
153	B	54	ILE	0	-0.002	0.039	5.734	-0.662	-0.662	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.935	0.962	8.210	-1.794	-1.794	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.009	0.006	5.088	-0.036	-0.036	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.903	0.940	8.352	-0.816	-0.816	0.000	0.000	0.000	0.000
157	B	58	GLN	0	-0.065	-0.068	7.203	-0.011	-0.011	0.000	0.000	0.000	0.000
158	B	59	TYR	0	-0.003	0.022	8.361	-0.041	-0.041	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.820	-0.893	10.678	0.486	0.486	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.078	-0.044	12.594	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	62	ILE	0	-0.004	-0.009	12.278	0.029	0.029	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.058	-0.036	14.338	-0.106	-0.106	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.028	0.017	11.316	0.038	0.038	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.959	-0.990	15.006	-0.570	-0.570	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.089	0.034	12.650	-0.023	-0.023	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.037	-0.020	16.722	0.005	0.005	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.023	0.013	19.388	0.030	0.030	0.000	0.000	0.000	0.000
168	B	69	HIS	1	0.891	0.951	18.909	0.906	0.906	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.961	0.983	18.701	0.361	0.361	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.047	0.024	14.923	-0.025	-0.025	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.027	0.015	15.134	0.045	0.045	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.026	0.020	11.287	-0.094	-0.094	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.025	-0.032	7.727	-0.021	-0.021	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.016	0.018	7.317	-0.114	-0.114	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.009	-0.013	3.085	-0.099	0.489	0.051	-0.101	-0.538	0.000
176	B	77	VAL	0	-0.004	0.014	6.562	-0.219	-0.219	0.000	0.000	0.000	0.000
177	B	78	GLY	0	0.016	-0.016	8.838	0.189	0.189	0.000	0.000	0.000	0.000
178	B	79	PRO	0	0.000	0.023	8.959	-0.232	-0.232	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.052	-0.022	3.611	0.654	1.179	0.004	-0.102	-0.428	0.000
180	B	81	PRO	0	0.057	0.027	1.984	-1.184	-1.185	2.558	-0.556	-2.002	-0.002
181	B	82	VAL	0	0.023	0.001	2.976	-2.789	-0.554	0.773	-0.641	-2.367	0.006
182	B	83	ASN	0	-0.029	-0.012	4.851	-0.096	0.062	-0.001	-0.008	-0.150	0.000
183	B	84	ILE	0	0.014	0.014	2.530	-2.304	-1.066	5.035	-1.016	-5.257	0.002
184	B	85	ILE	0	-0.031	-0.004	5.570	0.623	0.623	0.000	0.000	0.000	0.000
185	B	86	GLY	0	0.115	0.040	4.705	-1.189	-1.118	-0.001	-0.014	-0.056	0.000
186	B	87	ARG	1	0.891	0.964	5.588	2.867	2.867	0.000	0.000	0.000	0.000
187	B	88	ASN	0	0.007	0.038	6.310	-0.143	-0.143	0.000	0.000	0.000	0.000
188	B	89	LEU	0	0.010	0.005	8.352	0.205	0.205	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.027	0.017	8.114	0.144	0.144	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.051	-0.035	11.198	0.215	0.215	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.021	-0.015	11.985	0.210	0.210	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.078	-0.028	13.426	0.114	0.114	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.030	0.021	16.150	0.031	0.031	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.002	-0.009	12.958	0.026	0.026	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.066	-0.044	14.981	0.045	0.045	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.013	-0.002	9.641	-0.019	-0.019	0.000	0.000	0.000	0.000
197	B	98	ASN	0	-0.004	-0.017	14.169	0.007	0.007	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.852	-0.918	12.779	-1.411	-1.411	0.000	0.000	0.000	0.000

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