FMO DATABASE

FMODB ID: 9YK92

Calculation Name: 1BVE-AB-NMR60-Model7

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	-2277235.644179
FMO2-HF: Nuclear repulsion	2200758.496178
FMO2-HF: Total energy	-76477.148
FMO2-MP2: Total energy	-76702.882788

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.
-162.228	-165.611	177.292	-51.927	-121.990	0.005

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.
-162.228	-165.611	177.292	-51.927	-121.99	-0.005

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 : -0.005 / q_NPA : -0.056

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	0.814	0.900	18.318	1.516	1.516	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.073	0.062	18.093	-0.127	-0.127	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.002	0.009	13.524	0.076	0.076	0.000	0.000	0.000	0.000
4	A	4	THR	0	-0.015	-0.012	15.199	-0.261	-0.261	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.015	0.022	14.453	0.134	0.134	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.015	-0.020	14.159	-0.073	-0.073	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.010	0.009	11.871	0.141	0.141	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.972	0.972	8.381	1.555	1.555	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.014	0.023	9.022	0.545	0.545	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.034	0.002	8.345	-0.425	-0.425	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.026	-0.024	11.794	0.283	0.283	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.009	-0.001	13.680	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.010	0.018	11.064	0.084	0.084	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.963	0.973	15.158	0.609	0.609	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.054	0.034	10.886	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.005	-0.012	15.259	0.058	0.058	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.070	-0.023	17.478	0.038	0.038	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.043	0.017	16.967	0.023	0.023	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.034	-0.021	17.467	-0.080	-0.080	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.893	0.961	11.265	0.280	0.280	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.927	-0.947	11.262	-0.972	-0.972	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.020	-0.013	9.415	0.041	0.041	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.027	0.011	3.485	-0.416	0.483	0.025	-0.194	-0.730	0.001
24	A	24	LEU	0	-0.025	-0.011	6.558	-1.239	-1.239	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.696	-0.872	2.235	-43.179	-36.948	3.475	-4.283	-5.424	-0.052
26	A	26	THR	0	-0.097	-0.030	4.849	1.551	1.675	-0.001	-0.007	-0.117	0.000
27	A	27	GLY	0	0.094	0.034	2.924	1.797	2.530	0.126	-0.329	-0.531	0.001
28	A	28	ALA	0	-0.082	-0.019	2.106	0.902	1.949	7.929	-3.080	-5.896	0.003
29	A	29	ASP	-1	-0.900	-0.965	2.057	-3.087	-2.438	3.371	-1.290	-2.730	0.014
30	A	30	ASP	-1	-0.900	-0.997	2.273	-2.672	-1.717	2.438	-1.163	-2.230	0.012
31	A	31	THR	0	-0.079	-0.018	3.043	-4.846	-3.404	0.152	-0.722	-0.872	-0.007
32	A	32	VAL	0	-0.012	0.004	2.979	-0.221	1.258	0.170	-0.335	-1.314	0.001
33	A	33	LEU	0	-0.009	-0.022	4.569	-0.626	-0.530	0.000	-0.013	-0.083	0.000
34	A	34	GLU	-1	-0.957	-1.007	7.886	0.916	0.916	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.964	-0.982	8.741	0.730	0.730	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.005	0.000	11.948	-0.136	-0.136	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.002	0.007	15.013	0.079	0.079	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.006	-0.004	12.436	-0.100	-0.100	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.003	0.020	16.170	0.075	0.075	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.021	0.001	17.563	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.917	0.949	17.886	-0.110	-0.110	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.020	0.032	13.259	0.034	0.034	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.951	0.959	12.720	-0.570	-0.570	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.013	0.019	11.789	0.081	0.081	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.953	0.984	4.859	-2.344	-2.344	0.000	0.000	0.000	0.000
46	A	46	MET	0	0.000	-0.011	8.017	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.009	0.012	2.653	-3.927	-0.965	0.842	-0.965	-2.839	0.011
48	A	48	GLY	0	0.055	-0.016	4.277	0.510	0.851	0.000	-0.054	-0.287	0.000
49	A	49	GLY	0	-0.027	-0.010	2.055	-5.005	-3.728	6.657	-3.913	-4.022	0.019
50	A	50	ILE	0	-0.019	0.003	1.990	-6.500	-21.116	37.280	-2.975	-19.689	0.036
51	A	51	GLY	0	-0.008	-0.018	3.941	0.257	1.043	0.008	-0.159	-0.636	0.001
52	A	52	GLY	0	0.039	0.014	6.133	-2.320	-2.320	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.010	0.031	6.131	1.641	1.641	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.035	0.020	5.649	-0.737	-0.737	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.939	0.949	8.276	-2.748	-2.748	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.029	0.027	5.498	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.919	0.961	8.830	-1.226	-1.226	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.058	-0.065	8.301	0.171	0.171	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.028	0.007	9.268	-0.071	-0.071	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.812	-0.864	11.101	0.564	0.564	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.047	-0.044	12.759	-0.092	-0.092	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.001	-0.002	12.520	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.040	-0.025	13.907	-0.088	-0.088	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.016	-0.003	10.316	0.029	0.029	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.985	-1.005	14.243	-0.844	-0.844	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.076	0.038	11.265	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.057	-0.020	15.488	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.047	0.035	18.507	0.055	0.055	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.009	-0.005	17.696	0.130	0.130	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.909	0.921	17.602	0.461	0.461	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.075	0.062	14.346	0.018	0.018	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.037	0.014	14.680	0.069	0.069	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.010	-0.005	10.816	-0.093	-0.093	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.039	-0.028	7.576	-0.055	-0.055	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.003	0.004	7.216	0.066	0.066	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.051	-0.026	3.072	-0.177	0.358	0.044	-0.095	-0.484	0.000
77	A	77	VAL	0	0.038	0.026	6.751	-0.130	-0.130	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.012	-0.034	9.308	0.134	0.134	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.024	0.016	8.918	-0.257	-0.257	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.071	0.014	4.168	0.925	1.222	0.000	-0.039	-0.259	0.000
81	A	81	PRO	0	0.054	0.022	1.938	-0.953	-1.416	3.101	-0.628	-2.011	-0.001
82	A	82	VAL	0	0.085	0.031	3.250	-2.589	-0.663	0.289	-0.484	-1.731	0.005
83	A	83	ASN	0	-0.053	-0.032	5.105	-0.218	-0.066	-0.001	-0.007	-0.145	0.000
84	A	84	ILE	0	0.000	-0.001	2.076	-2.835	-0.331	2.779	-1.042	-4.240	-0.005
85	A	85	ILE	0	0.017	0.022	4.975	1.042	1.213	-0.001	-0.007	-0.164	0.000
86	A	86	GLY	0	0.125	0.031	4.225	-1.561	-1.409	0.000	-0.023	-0.128	0.000
87	A	87	ARG	1	0.860	0.897	5.058	3.609	3.739	-0.001	-0.004	-0.126	0.000
88	A	88	ASN	0	0.031	0.045	6.122	-0.376	-0.376	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.012	-0.001	7.850	0.048	0.048	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.046	0.029	7.861	0.097	0.097	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.058	-0.026	11.256	0.173	0.173	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.007	-0.002	12.659	0.128	0.128	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.063	-0.023	12.884	0.059	0.059	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.041	0.023	15.331	0.063	0.063	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.030	-0.042	12.538	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.073	-0.036	14.635	0.023	0.023	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.016	-0.005	9.375	-0.124	-0.124	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.021	-0.009	13.921	0.087	0.087	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.813	-0.893	12.418	-1.845	-1.845	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.821	0.899	17.785	1.683	1.683	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.056	0.053	17.626	-0.171	-0.171	0.000	0.000	0.000	0.000
102	B	3	VAL	0	-0.010	-0.003	13.825	0.123	0.123	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.045	0.022	14.911	-0.193	-0.193	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.023	-0.023	15.267	-0.112	-0.112	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.040	-0.003	13.633	0.019	0.019	0.000	0.000	0.000	0.000
106	B	7	GLN	0	-0.007	0.020	11.462	0.175	0.175	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.986	0.985	7.328	1.092	1.092	0.000	0.000	0.000	0.000
108	B	9	PRO	0	0.007	0.027	8.430	0.521	0.521	0.000	0.000	0.000	0.000
109	B	10	LEU	0	-0.011	-0.010	8.274	-0.445	-0.445	0.000	0.000	0.000	0.000
110	B	11	VAL	0	0.005	0.006	11.373	0.320	0.320	0.000	0.000	0.000	0.000
111	B	12	THR	0	-0.002	-0.011	13.259	-0.018	-0.018	0.000	0.000	0.000	0.000
112	B	13	ILE	0	0.008	0.002	11.498	0.016	0.016	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.949	0.959	15.190	0.807	0.807	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.051	0.051	10.917	-0.014	-0.014	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.012	-0.008	15.345	0.102	0.102	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.073	-0.023	17.638	0.070	0.070	0.000	0.000	0.000	0.000
117	B	18	GLN	0	0.020	0.002	16.958	0.105	0.105	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.032	-0.016	17.519	-0.090	-0.090	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.908	0.973	12.110	0.460	0.460	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.886	-0.946	10.161	-1.287	-1.287	0.000	0.000	0.000	0.000
121	B	22	ALA	0	0.029	-0.012	9.301	0.068	0.068	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.035	0.004	3.780	-0.313	0.427	0.018	-0.130	-0.629	0.000
123	B	24	LEU	0	-0.029	-0.022	6.168	-1.765	-1.765	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.684	-0.832	1.695	-63.807	-78.484	36.945	-12.018	-10.250	-0.111
125	B	26	THR	0	-0.123	-0.091	4.368	-0.210	0.012	-0.001	-0.029	-0.191	0.000
126	B	27	GLY	0	0.027	0.017	2.591	1.806	2.742	0.920	-0.683	-1.172	0.004
127	B	28	ALA	0	-0.016	0.008	2.128	4.343	2.313	12.997	-3.308	-7.659	-0.006
128	B	29	ASP	-1	-0.904	-0.966	2.557	-5.029	-3.181	0.222	-0.520	-1.549	-0.001
129	B	30	ASP	-1	-0.890	-0.979	2.751	0.807	2.861	0.875	-0.952	-1.977	0.007
130	B	31	THR	0	-0.104	-0.042	3.228	-5.634	-4.384	0.094	-0.625	-0.719	-0.006
131	B	32	VAL	0	-0.035	-0.016	3.006	0.301	2.036	0.194	-0.437	-1.492	0.001
132	B	33	LEU	0	0.004	-0.025	4.659	-0.682	-0.561	0.000	-0.014	-0.107	0.000
133	B	34	GLU	-1	-0.970	-0.985	7.398	0.818	0.818	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.890	-0.956	8.388	0.315	0.315	0.000	0.000	0.000	0.000
135	B	36	MET	0	0.017	0.011	11.853	-0.226	-0.226	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.003	0.011	14.718	0.112	0.112	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.032	0.016	12.418	-0.114	-0.114	0.000	0.000	0.000	0.000
138	B	39	PRO	0	-0.007	0.008	16.497	0.059	0.059	0.000	0.000	0.000	0.000
139	B	40	GLY	0	-0.026	-0.025	18.186	0.025	0.025	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.955	0.969	17.754	-0.074	-0.074	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.045	0.040	13.026	0.012	0.012	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.959	0.968	12.644	-0.508	-0.508	0.000	0.000	0.000	0.000
143	B	44	PRO	0	-0.012	0.006	11.363	0.079	0.079	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.934	0.984	5.804	-2.647	-2.647	0.000	0.000	0.000	0.000
145	B	46	MET	0	-0.014	-0.033	8.216	-0.104	-0.104	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.037	0.004	2.727	-3.688	-0.841	0.679	-0.957	-2.570	0.011
147	B	48	GLY	0	0.077	-0.016	4.052	-0.056	0.348	0.001	-0.068	-0.337	0.000
148	B	49	GLY	0	-0.008	-0.004	2.078	-4.979	-3.252	6.696	-4.207	-4.216	0.015
149	B	50	ILE	0	-0.023	0.004	2.004	-6.877	-20.523	35.459	-2.728	-19.085	0.040
150	B	51	GLY	0	0.021	-0.010	3.919	-0.053	0.663	0.007	-0.131	-0.593	0.001
151	B	52	GLY	0	-0.009	0.010	6.488	-1.925	-1.925	0.000	0.000	0.000	0.000
152	B	53	PHE	0	0.001	0.026	6.010	1.935	1.935	0.000	0.000	0.000	0.000
153	B	54	ILE	0	0.007	0.047	5.809	-0.858	-0.858	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.935	0.961	8.259	-1.988	-1.988	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.015	-0.002	5.547	-0.038	-0.038	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.810	0.892	8.821	-0.793	-0.793	0.000	0.000	0.000	0.000
157	B	58	GLN	0	0.000	-0.005	7.399	0.100	0.100	0.000	0.000	0.000	0.000
158	B	59	TYR	0	0.017	0.012	8.960	0.020	0.020	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.834	-0.924	10.690	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.049	-0.046	12.905	0.023	0.023	0.000	0.000	0.000	0.000
161	B	62	ILE	0	0.013	-0.003	12.310	0.080	0.080	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.065	-0.043	13.946	-0.141	-0.141	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.044	0.000	10.166	0.082	0.082	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.956	-0.987	14.139	-1.080	-1.080	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.054	0.012	11.689	-0.043	-0.043	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.051	-0.013	15.589	-0.008	-0.008	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.028	0.022	18.335	0.084	0.084	0.000	0.000	0.000	0.000
168	B	69	HIS	0	-0.005	0.004	18.574	0.144	0.144	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.926	0.961	17.832	0.606	0.606	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.055	0.029	14.302	-0.008	-0.008	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.021	0.019	14.261	-0.027	-0.027	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.007	-0.011	11.142	-0.141	-0.141	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.006	0.003	7.173	0.041	0.041	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.022	0.021	7.113	-0.265	-0.265	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.047	-0.015	3.385	0.189	0.698	0.027	-0.089	-0.447	0.000
176	B	77	VAL	0	0.034	0.036	6.695	-0.143	-0.143	0.000	0.000	0.000	0.000
177	B	78	GLY	0	0.002	-0.017	9.170	0.259	0.259	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.048	0.007	8.585	-0.330	-0.330	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.035	0.005	3.595	0.844	1.433	0.009	-0.162	-0.436	-0.001
180	B	81	PRO	0	0.053	0.027	1.961	-1.027	-1.628	3.789	-0.742	-2.446	-0.003
181	B	82	VAL	0	0.041	0.002	2.974	-2.775	-0.599	0.636	-0.600	-2.211	0.006
182	B	83	ASN	0	-0.056	-0.021	4.940	-0.075	0.077	-0.001	-0.008	-0.143	0.000
183	B	84	ILE	0	0.038	0.019	2.252	-1.624	-1.993	9.045	-1.695	-6.981	-0.001
184	B	85	ILE	0	-0.010	0.000	5.220	0.571	0.571	0.000	0.000	0.000	0.000
185	B	86	GLY	0	0.163	0.047	4.497	-1.853	-1.748	-0.001	-0.013	-0.092	0.000
186	B	87	ARG	1	0.890	0.932	5.414	6.877	6.877	0.000	0.000	0.000	0.000
187	B	88	ASN	0	0.067	0.093	6.043	-0.206	-0.206	0.000	0.000	0.000	0.000
188	B	89	LEU	0	-0.035	-0.008	7.933	0.525	0.525	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.039	-0.006	8.037	0.398	0.398	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.031	-0.026	11.340	0.419	0.419	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.053	-0.014	12.858	0.309	0.309	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.080	-0.024	12.704	0.142	0.142	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.019	0.022	15.700	0.096	0.096	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.012	-0.016	13.050	0.054	0.054	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.057	-0.059	15.149	0.126	0.126	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.016	0.014	9.601	-0.029	-0.029	0.000	0.000	0.000	0.000
197	B	98	ASN	0	-0.040	-0.045	14.143	0.203	0.203	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.828	-0.894	14.177	-1.568	-1.568	0.000	0.000	0.000	0.000

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