FMO DATABASE

FMODB ID: R1V78

Calculation Name: 1BVE-AB-NMR60-Model21

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	-2273922.135818
FMO2-HF: Nuclear repulsion	2197444.197844
FMO2-HF: Total energy	-76477.937974
FMO2-MP2: Total energy	-76703.563661

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.
-158.407	-204.111	245.099	-81.374	-118.027	-0.011

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.
-158.407	-204.111	245.099	-81.374	-118.027	0.011

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 : 0.008 / q_NPA : -0.087

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	0.810	0.891	17.234	1.150	1.150	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.082	0.056	17.759	-0.123	-0.123	0.000	0.000	0.000	0.000
3	A	3	VAL	0	-0.006	0.002	13.076	0.057	0.057	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.000	-0.006	15.072	-0.183	-0.183	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.065	0.063	10.403	-0.174	-0.174	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.021	-0.004	12.477	-0.117	-0.117	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.023	-0.004	13.418	0.160	0.160	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.944	0.963	7.528	2.138	2.138	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.051	0.033	8.333	0.447	0.447	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.035	-0.011	8.217	-0.254	-0.254	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.011	-0.010	11.539	0.330	0.330	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.012	-0.010	13.531	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.011	0.012	11.332	0.074	0.074	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.937	0.962	15.417	0.520	0.520	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.047	0.025	10.685	0.026	0.026	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.009	-0.018	15.092	0.051	0.051	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.009	-0.002	17.403	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.037	-0.017	16.790	0.068	0.068	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.007	0.001	17.452	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.860	0.939	11.379	0.565	0.565	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.881	-0.942	10.223	-1.343	-1.343	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.023	-0.022	9.482	0.113	0.113	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.033	-0.002	3.601	-0.003	0.850	0.026	-0.138	-0.741	0.000
24	A	24	LEU	0	-0.014	-0.018	5.813	-1.443	-1.443	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.690	-0.793	1.343	-55.488	-111.893	105.195	-43.596	-5.194	-0.112
26	A	26	THR	0	-0.070	-0.057	4.271	1.031	1.382	-0.001	-0.090	-0.260	0.000
27	A	27	GLY	0	0.018	0.028	2.170	1.338	1.867	1.345	-0.783	-1.092	0.004
28	A	28	ALA	0	-0.018	0.007	2.219	4.493	1.955	13.279	-2.741	-8.000	0.005
29	A	29	ASP	-1	-0.886	-0.978	2.417	-5.848	-3.607	1.905	-0.936	-3.211	0.014
30	A	30	ASP	-1	-0.890	-0.969	2.289	-3.113	-1.904	2.249	-1.131	-2.327	0.011
31	A	31	THR	0	-0.057	-0.030	3.487	-3.828	-3.029	0.034	-0.318	-0.515	-0.002
32	A	32	VAL	0	-0.039	-0.005	2.928	-0.703	0.953	0.225	-0.395	-1.487	0.001
33	A	33	LEU	0	-0.011	-0.027	4.505	-0.636	-0.533	0.000	-0.015	-0.088	0.000
34	A	34	GLU	-1	-0.984	-1.001	7.779	0.608	0.608	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.935	-0.984	8.774	0.310	0.310	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.015	0.007	12.302	-0.185	-0.185	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.012	0.021	15.063	0.080	0.080	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.007	0.009	12.368	-0.075	-0.075	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.046	0.069	16.031	0.080	0.080	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.063	0.029	17.317	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.888	0.929	17.407	-0.233	-0.233	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.063	0.040	12.955	0.041	0.041	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.930	0.953	12.215	-0.451	-0.451	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.002	0.017	11.274	0.081	0.081	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.948	0.989	5.849	-1.424	-1.424	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.007	-0.024	8.265	-0.053	-0.053	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.037	0.014	2.396	-3.862	-0.929	1.281	-1.060	-3.155	0.011
48	A	48	GLY	0	0.033	0.015	4.233	0.465	0.837	0.000	-0.061	-0.311	0.000
49	A	49	GLY	0	-0.014	-0.008	2.013	-5.265	-4.588	9.272	-5.202	-4.748	0.019
50	A	50	ILE	0	-0.016	0.003	1.991	-4.613	-21.782	39.395	-1.748	-20.478	0.035
51	A	51	GLY	0	0.008	-0.001	3.863	-0.020	0.797	0.011	-0.156	-0.671	0.002
52	A	52	GLY	0	0.017	0.012	6.063	-2.094	-2.094	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.025	-0.019	5.800	1.665	1.665	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.007	0.029	5.791	-0.718	-0.718	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.938	0.956	8.324	-2.036	-2.036	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.004	-0.003	5.232	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.936	0.963	8.406	-0.696	-0.696	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.013	-0.017	7.932	0.102	0.102	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.045	-0.056	8.879	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.850	-0.925	10.545	0.621	0.621	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.052	-0.046	12.654	-0.073	-0.073	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.014	0.015	12.224	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.045	-0.043	13.683	-0.062	-0.062	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.021	0.019	10.385	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.969	-0.990	14.144	-0.702	-0.702	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.068	0.026	12.477	-0.082	-0.082	0.000	0.000	0.000	0.000
67	A	67	CYS	0	0.009	-0.015	16.267	0.097	0.097	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.035	0.051	18.776	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	HIS	1	0.886	0.932	17.925	0.870	0.870	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.963	0.990	17.594	0.315	0.315	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.030	0.024	14.123	0.014	0.014	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.025	0.005	14.254	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.039	-0.003	10.707	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.023	-0.015	7.577	-0.126	-0.126	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.006	0.010	7.018	0.114	0.114	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.019	-0.021	3.135	-0.389	0.236	0.066	-0.117	-0.574	0.000
77	A	77	VAL	0	0.031	0.024	6.490	-0.125	-0.125	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.033	0.002	9.026	0.185	0.185	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.026	0.015	9.009	-0.270	-0.270	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.066	0.004	4.107	0.589	0.937	0.001	-0.057	-0.293	0.000
81	A	81	PRO	0	0.072	0.031	1.988	-0.963	-1.050	2.518	-0.490	-1.941	-0.001
82	A	82	VAL	0	0.051	0.009	3.032	-2.501	-0.584	0.425	-0.512	-1.830	0.004
83	A	83	ASN	0	-0.039	-0.008	4.908	0.164	0.329	-0.001	-0.006	-0.158	0.000
84	A	84	ILE	0	-0.005	-0.005	2.181	-3.391	-0.783	3.630	-1.320	-4.917	0.003
85	A	85	ILE	0	0.023	0.027	5.200	0.987	1.189	-0.001	-0.006	-0.196	0.000
86	A	86	GLY	0	0.103	0.029	4.802	-0.862	-0.862	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.872	0.961	5.701	1.231	1.231	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.011	0.057	6.199	-0.422	-0.422	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.020	0.002	8.308	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.013	0.027	8.186	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.009	-0.020	11.260	0.099	0.099	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.053	-0.004	12.639	0.083	0.083	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.116	-0.057	13.406	0.062	0.062	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.001	0.011	16.185	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.016	-0.018	13.474	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.055	-0.039	15.548	0.096	0.096	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.001	0.005	9.707	-0.070	-0.070	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.025	-0.027	14.319	0.126	0.126	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.810	-0.890	12.654	-1.254	-1.254	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.810	0.897	18.341	1.089	1.089	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.035	0.040	18.153	-0.113	-0.113	0.000	0.000	0.000	0.000
102	B	3	VAL	0	0.025	0.018	14.196	0.085	0.085	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.044	0.007	15.782	-0.100	-0.100	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.026	-0.008	13.677	0.099	0.099	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.016	0.030	13.570	-0.061	-0.061	0.000	0.000	0.000	0.000
106	B	7	GLN	0	-0.046	-0.028	10.589	0.067	0.067	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.963	0.963	6.745	0.713	0.713	0.000	0.000	0.000	0.000
108	B	9	PRO	0	0.037	0.008	8.416	0.234	0.234	0.000	0.000	0.000	0.000
109	B	10	LEU	0	0.032	-0.001	8.504	-0.386	-0.386	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.007	-0.002	11.657	0.181	0.181	0.000	0.000	0.000	0.000
111	B	12	THR	0	0.006	-0.008	13.849	-0.030	-0.030	0.000	0.000	0.000	0.000
112	B	13	ILE	0	-0.010	0.012	11.940	0.042	0.042	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.974	0.974	15.506	0.541	0.541	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.056	0.041	11.533	0.008	0.008	0.000	0.000	0.000	0.000
115	B	16	GLY	0	-0.003	-0.001	15.876	0.064	0.064	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.050	-0.025	18.449	0.033	0.033	0.000	0.000	0.000	0.000
117	B	18	GLN	0	-0.015	-0.008	17.779	0.081	0.081	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.041	-0.029	17.955	-0.056	-0.056	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.880	0.952	11.728	0.369	0.369	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.927	-0.955	12.491	-0.978	-0.978	0.000	0.000	0.000	0.000
121	B	22	ALA	0	0.006	-0.009	9.275	-0.018	-0.018	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.013	-0.009	3.614	-0.231	0.485	0.012	-0.132	-0.596	0.000
123	B	24	LEU	0	-0.023	-0.023	6.328	-1.428	-1.428	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.737	-0.872	2.143	-37.920	-34.657	7.301	-4.212	-6.352	-0.051
125	B	26	THR	0	-0.027	-0.038	4.739	0.544	0.695	-0.001	-0.005	-0.145	0.000
126	B	27	GLY	0	0.002	0.006	3.004	1.564	2.018	0.071	-0.245	-0.280	-0.001
127	B	28	ALA	0	-0.043	0.002	2.021	-2.503	-2.444	8.003	-2.668	-5.393	0.001
128	B	29	ASP	-1	-0.943	-0.991	2.078	-7.171	-4.564	1.794	-1.632	-2.769	0.006
129	B	30	ASP	-1	-0.926	-0.982	2.642	0.724	2.431	0.509	-0.669	-1.547	0.005
130	B	31	THR	0	-0.016	-0.049	3.437	-3.828	-2.946	0.032	-0.427	-0.486	-0.003
131	B	32	VAL	0	-0.036	-0.005	2.858	-0.032	1.437	0.254	-0.304	-1.419	0.001
132	B	33	LEU	0	0.013	-0.002	4.806	-0.798	-0.694	-0.001	-0.010	-0.094	0.000
133	B	34	GLU	-1	-0.897	-0.969	7.068	0.261	0.261	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.980	-1.010	8.374	0.339	0.339	0.000	0.000	0.000	0.000
135	B	36	MET	0	0.007	0.001	11.702	-0.146	-0.146	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.008	0.013	14.579	0.091	0.091	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.006	-0.006	12.892	-0.070	-0.070	0.000	0.000	0.000	0.000
138	B	39	PRO	0	0.079	0.053	16.716	0.050	0.050	0.000	0.000	0.000	0.000
139	B	40	GLY	0	0.057	0.046	17.497	0.048	0.048	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.913	0.942	17.841	-0.148	-0.148	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.049	0.059	13.281	0.003	0.003	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.932	0.952	12.530	-0.278	-0.278	0.000	0.000	0.000	0.000
143	B	44	PRO	0	-0.004	0.014	11.348	0.070	0.070	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.950	0.997	5.659	-1.810	-1.810	0.000	0.000	0.000	0.000
145	B	46	MET	0	-0.020	-0.031	8.061	-0.097	-0.097	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.006	0.020	2.473	-4.115	-1.085	2.363	-1.252	-4.140	0.016
147	B	48	GLY	0	0.076	-0.023	4.020	0.275	0.700	0.001	-0.077	-0.350	0.000
148	B	49	GLY	0	-0.017	-0.007	2.047	-6.135	-4.488	7.298	-4.533	-4.412	0.015
149	B	50	ILE	0	-0.008	0.002	1.936	-7.357	-17.887	29.270	-1.477	-17.264	0.032
150	B	51	GLY	0	-0.026	-0.010	4.045	0.308	0.953	0.008	-0.144	-0.508	0.001
151	B	52	GLY	0	0.017	0.009	5.980	-2.196	-2.196	0.000	0.000	0.000	0.000
152	B	53	PHE	0	-0.010	0.036	5.805	1.759	1.759	0.000	0.000	0.000	0.000
153	B	54	ILE	0	0.006	0.031	5.586	-0.604	-0.604	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.918	0.946	8.079	-1.680	-1.680	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.020	0.015	5.301	-0.018	-0.018	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.931	0.959	8.506	-0.549	-0.549	0.000	0.000	0.000	0.000
157	B	58	GLN	0	-0.042	-0.031	8.531	0.047	0.047	0.000	0.000	0.000	0.000
158	B	59	TYR	0	-0.067	-0.085	9.453	-0.007	-0.007	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.784	-0.842	11.723	-0.078	-0.078	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.052	-0.030	12.995	-0.027	-0.027	0.000	0.000	0.000	0.000
161	B	62	ILE	0	-0.004	-0.007	12.785	0.039	0.039	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.051	-0.053	14.329	-0.092	-0.092	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.029	0.011	10.959	0.043	0.043	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.959	-0.994	14.779	-0.652	-0.652	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.035	0.022	12.158	-0.033	-0.033	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.042	-0.027	16.247	0.008	0.008	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.046	0.039	19.238	0.034	0.034	0.000	0.000	0.000	0.000
168	B	69	HIS	0	0.000	0.000	18.227	0.028	0.028	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.928	0.955	18.102	0.411	0.411	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.046	0.034	14.392	0.001	0.001	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.013	0.026	14.495	-0.018	-0.018	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.012	0.003	11.392	-0.078	-0.078	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.037	-0.079	8.445	0.063	0.063	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.009	0.007	7.656	-0.061	-0.061	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.012	-0.020	3.407	0.015	0.403	0.013	-0.063	-0.339	0.000
176	B	77	VAL	0	0.017	0.024	6.844	-0.125	-0.125	0.000	0.000	0.000	0.000
177	B	78	GLY	0	0.028	-0.004	8.619	0.205	0.205	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.062	-0.007	8.600	-0.290	-0.290	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.054	0.012	3.617	0.252	0.960	0.014	-0.230	-0.492	-0.001
180	B	81	PRO	0	0.047	0.021	1.963	-0.778	-1.507	4.059	-0.795	-2.535	-0.003
181	B	82	VAL	0	0.072	0.025	3.125	-2.767	-0.436	0.582	-0.584	-2.330	0.005
182	B	83	ASN	0	-0.089	-0.014	4.940	-0.412	-0.238	-0.001	-0.009	-0.164	0.000
183	B	84	ILE	0	-0.006	-0.013	2.059	-3.036	-0.696	2.666	-1.015	-3.991	-0.006
184	B	85	ILE	0	-0.001	0.020	5.078	0.292	0.451	-0.001	-0.007	-0.151	0.000
185	B	86	GLY	0	0.160	0.059	4.780	-0.967	-0.877	-0.001	-0.006	-0.083	0.000
186	B	87	ARG	1	0.904	0.939	5.787	6.085	6.085	0.000	0.000	0.000	0.000
187	B	88	ASN	0	0.078	0.088	6.354	-0.177	-0.177	0.000	0.000	0.000	0.000
188	B	89	LEU	0	-0.011	-0.015	8.052	0.222	0.222	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.053	0.004	8.225	0.109	0.109	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.013	-0.052	11.204	0.214	0.214	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.075	-0.038	11.730	0.117	0.117	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.049	-0.009	12.931	0.081	0.081	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.024	0.021	15.380	0.060	0.060	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.015	-0.024	13.179	0.038	0.038	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.047	-0.014	15.208	-0.004	-0.004	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.017	-0.016	9.713	-0.012	-0.012	0.000	0.000	0.000	0.000
197	B	98	ASN	0	-0.034	-0.030	14.231	0.073	0.073	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.839	-0.912	12.234	-1.099	-1.099	0.000	0.000	0.000	0.000

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