FMO DATABASE

FMODB ID: 7J51K

Calculation Name: 1BVE-AB-NMR60-Model25

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:

Apendix: None

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	-2283480.824604
FMO2-HF: Nuclear repulsion	2207003.543806
FMO2-HF: Total energy	-76477.280798
FMO2-MP2: Total energy	-76703.056037

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.
-162.067	-195.223	227.603	-67.470	-126.983	0.053

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.
-162.067	-195.223	227.603	-67.47	-126.983	-0.053

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 : -0.052 / q_NPA : -0.106

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	0.781	0.872	17.751	1.691	1.691	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.060	0.064	17.911	-0.048	-0.048	0.000	0.000	0.000	0.000
3	A	3	VAL	0	-0.019	-0.003	14.349	0.127	0.127	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.073	0.018	15.788	-0.237	-0.237	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.009	-0.001	15.880	0.187	0.187	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.016	0.004	13.850	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.027	-0.023	11.062	0.405	0.405	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.854	0.932	6.115	1.467	1.467	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.025	0.029	9.216	0.544	0.544	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.023	0.005	8.820	-0.418	-0.418	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.024	-0.018	12.065	0.279	0.279	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.009	-0.005	13.866	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.003	0.003	11.177	0.038	0.038	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.868	0.939	15.216	0.765	0.765	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.053	0.038	11.032	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.023	0.009	15.494	0.089	0.089	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.035	-0.012	18.091	0.051	0.051	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.028	-0.009	17.855	0.027	0.027	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.012	-0.013	17.600	-0.084	-0.084	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.944	0.984	12.403	0.284	0.284	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.909	-0.948	10.508	-0.978	-0.978	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.037	-0.008	9.429	0.042	0.042	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.014	0.006	3.984	0.150	0.590	0.003	-0.040	-0.403	0.000
24	A	24	LEU	0	-0.010	-0.026	6.484	-1.372	-1.372	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.662	-0.846	1.911	-54.551	-53.177	15.798	-7.627	-9.545	-0.095
26	A	26	THR	0	-0.109	-0.075	4.376	-0.055	0.198	-0.001	-0.030	-0.223	0.000
27	A	27	GLY	0	0.059	0.033	2.418	1.652	2.748	0.818	-0.893	-1.021	0.005
28	A	28	ALA	0	-0.085	-0.021	2.092	6.055	0.994	17.402	-4.438	-7.903	0.001
29	A	29	ASP	-1	-0.851	-0.958	2.268	-4.474	-2.457	0.728	-0.658	-2.087	-0.001
30	A	30	ASP	-1	-0.912	-0.975	2.360	-0.072	1.456	2.640	-1.427	-2.741	0.015
31	A	31	THR	0	-0.068	-0.046	3.191	-5.545	-4.349	0.115	-0.518	-0.794	-0.006
32	A	32	VAL	0	-0.031	-0.005	2.839	-0.422	1.617	0.373	-0.529	-1.883	0.002
33	A	33	LEU	0	-0.020	-0.022	4.369	-0.713	-0.574	0.001	-0.023	-0.117	0.000
34	A	34	GLU	-1	-0.931	-1.010	6.816	0.741	0.741	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.972	-0.995	7.856	0.875	0.875	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.016	0.037	11.169	-0.115	-0.115	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.033	-0.022	14.064	0.098	0.098	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.004	-0.019	12.499	-0.101	-0.101	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.048	0.039	16.718	0.060	0.060	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.065	0.057	17.290	0.046	0.046	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.964	0.978	18.000	-0.318	-0.318	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.003	0.048	13.053	0.016	0.016	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.969	0.970	12.806	-0.783	-0.783	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.009	0.015	11.595	0.102	0.102	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.941	0.980	5.070	-3.135	-3.135	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.009	-0.010	8.695	-0.105	-0.105	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.041	-0.001	3.140	-2.960	-0.650	0.514	-0.741	-2.083	0.008
48	A	48	GLY	0	0.066	-0.013	4.587	0.259	0.498	-0.001	-0.034	-0.204	0.000
49	A	49	GLY	0	-0.023	-0.002	2.195	-4.489	-2.754	4.281	-2.787	-3.230	0.016
50	A	50	ILE	0	-0.014	0.001	1.957	-7.110	-21.008	38.314	-4.692	-19.725	0.034
51	A	51	GLY	0	-0.005	-0.015	3.866	0.666	1.457	0.007	-0.132	-0.666	0.001
52	A	52	GLY	0	0.029	0.015	6.127	-2.299	-2.299	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.012	0.023	6.275	1.620	1.620	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.000	0.041	5.727	-0.710	-0.710	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.925	0.949	8.458	-2.345	-2.345	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.022	0.009	5.900	0.020	0.020	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.916	0.950	9.033	-0.974	-0.974	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.011	-0.013	8.267	-0.193	-0.193	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.077	-0.096	9.244	-0.046	-0.046	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.844	-0.903	10.538	0.337	0.337	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.039	-0.025	12.214	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.037	0.007	12.471	0.022	0.022	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.078	-0.049	13.750	-0.126	-0.126	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.047	0.020	10.313	0.054	0.054	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.962	-0.991	14.158	-0.848	-0.848	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.089	0.050	11.189	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.031	-0.018	15.311	0.021	0.021	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.036	0.023	18.434	0.058	0.058	0.000	0.000	0.000	0.000
69	A	69	HIS	1	0.878	0.941	17.711	1.303	1.303	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.963	0.978	17.357	0.528	0.528	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.047	0.028	13.897	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.009	0.024	13.884	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.025	-0.001	10.612	-0.125	-0.125	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.030	-0.038	7.054	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.006	0.008	6.911	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.017	-0.018	2.821	-0.068	0.483	0.120	-0.094	-0.576	0.000
77	A	77	VAL	0	0.014	0.022	6.567	-0.105	-0.105	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.037	-0.004	9.044	0.181	0.181	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.035	0.011	8.393	-0.307	-0.307	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.070	0.009	3.567	0.458	1.303	0.020	-0.297	-0.567	-0.002
81	A	81	PRO	0	0.058	0.030	1.952	-0.653	-2.249	5.562	-0.933	-3.033	-0.002
82	A	82	VAL	0	0.065	0.013	2.988	-2.639	-0.568	0.603	-0.550	-2.124	0.005
83	A	83	ASN	0	-0.049	-0.030	4.705	-0.415	-0.244	-0.001	-0.008	-0.162	0.000
84	A	84	ILE	0	0.012	0.003	2.019	-2.280	-0.743	5.131	-1.443	-5.225	-0.006
85	A	85	ILE	0	0.006	0.020	5.065	0.917	1.108	-0.001	-0.007	-0.184	0.000
86	A	86	GLY	0	0.133	0.033	4.432	-1.728	-1.616	-0.001	-0.015	-0.096	0.000
87	A	87	ARG	1	0.923	0.958	5.355	5.450	5.562	-0.001	-0.003	-0.109	0.000
88	A	88	ASN	0	0.064	0.092	5.991	-0.241	-0.241	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.003	-0.009	7.764	0.236	0.236	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.095	-0.020	7.534	0.241	0.241	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.007	-0.023	10.682	0.216	0.216	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.072	-0.021	12.446	0.207	0.207	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.087	-0.033	12.453	0.120	0.120	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.065	0.038	15.575	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.008	-0.023	12.179	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.086	-0.039	14.144	0.041	0.041	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.004	0.000	9.569	-0.152	-0.152	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.008	-0.010	13.735	0.214	0.214	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.795	-0.887	12.366	-1.870	-1.870	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.789	0.882	17.899	1.750	1.750	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.062	0.052	17.500	-0.183	-0.183	0.000	0.000	0.000	0.000
102	B	3	VAL	0	0.003	0.018	12.932	0.073	0.073	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.024	-0.001	14.298	-0.209	-0.209	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.014	-0.015	14.155	-0.150	-0.150	0.000	0.000	0.000	0.000
105	B	6	TRP	0	-0.002	-0.007	13.294	-0.059	-0.059	0.000	0.000	0.000	0.000
106	B	7	GLN	0	-0.008	-0.006	9.888	0.289	0.289	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.928	0.976	5.983	2.004	2.004	0.000	0.000	0.000	0.000
108	B	9	PRO	0	-0.002	0.010	7.785	0.712	0.712	0.000	0.000	0.000	0.000
109	B	10	LEU	0	0.025	-0.004	7.991	-0.491	-0.491	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.015	-0.005	11.181	0.329	0.329	0.000	0.000	0.000	0.000
111	B	12	THR	0	-0.001	-0.006	13.324	-0.024	-0.024	0.000	0.000	0.000	0.000
112	B	13	ILE	0	-0.001	0.015	10.745	0.055	0.055	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.963	0.980	14.603	0.860	0.860	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.060	0.032	10.682	0.009	0.009	0.000	0.000	0.000	0.000
115	B	16	GLY	0	-0.004	-0.006	15.039	0.106	0.106	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.002	-0.001	17.705	-0.003	-0.003	0.000	0.000	0.000	0.000
117	B	18	GLN	0	-0.088	-0.044	16.922	0.098	0.098	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.013	-0.012	16.802	-0.061	-0.061	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.920	0.980	12.781	0.676	0.676	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.902	-0.939	11.669	-1.360	-1.360	0.000	0.000	0.000	0.000
121	B	22	ALA	0	-0.013	-0.009	9.010	-0.055	-0.055	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.041	-0.012	3.275	-0.714	0.549	0.069	-0.325	-1.007	0.001
123	B	24	LEU	0	-0.019	-0.015	6.095	-2.063	-2.063	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.694	-0.820	1.452	-53.824	-95.467	72.750	-22.957	-8.151	-0.107
125	B	26	THR	0	-0.099	-0.060	4.352	0.451	0.667	-0.001	-0.037	-0.178	0.000
126	B	27	GLY	0	0.031	0.031	2.972	1.464	2.623	0.231	-0.521	-0.869	0.003
127	B	28	ALA	0	-0.028	0.002	2.117	1.425	3.232	6.788	-2.493	-6.102	-0.002
128	B	29	ASP	-1	-0.813	-0.947	2.288	-2.549	-0.421	0.494	-0.736	-1.886	-0.003
129	B	30	ASP	-1	-0.877	-0.997	2.565	0.010	1.867	0.647	-0.906	-1.599	0.008
130	B	31	THR	0	-0.014	0.006	3.224	-5.170	-3.917	0.085	-0.634	-0.704	-0.006
131	B	32	VAL	0	-0.018	0.003	2.375	-0.238	1.678	1.275	-0.676	-2.515	0.000
132	B	33	LEU	0	-0.001	-0.017	4.018	-0.709	-0.524	0.007	-0.050	-0.143	0.000
133	B	34	GLU	-1	-0.893	-0.969	7.658	0.272	0.272	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.968	-0.997	9.080	0.743	0.743	0.000	0.000	0.000	0.000
135	B	36	MET	0	0.028	0.017	12.327	-0.130	-0.130	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.047	-0.015	14.615	0.115	0.115	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.071	0.014	11.369	-0.104	-0.104	0.000	0.000	0.000	0.000
138	B	39	PRO	0	-0.058	-0.021	15.603	0.096	0.096	0.000	0.000	0.000	0.000
139	B	40	GLY	0	0.061	0.013	17.366	-0.062	-0.062	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.906	0.957	16.993	-0.351	-0.351	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.034	0.031	12.695	0.031	0.031	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.951	0.970	12.626	-0.771	-0.771	0.000	0.000	0.000	0.000
143	B	44	PRO	0	0.000	0.003	11.677	0.073	0.073	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.939	0.976	5.712	-3.443	-3.443	0.000	0.000	0.000	0.000
145	B	46	MET	0	0.008	-0.002	7.958	-0.078	-0.078	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.036	0.001	2.517	-3.956	-1.138	2.626	-1.181	-4.264	0.015
147	B	48	GLY	0	0.068	-0.009	4.092	-0.325	0.094	0.001	-0.071	-0.348	0.000
148	B	49	GLY	0	-0.018	-0.007	2.020	-4.371	-3.496	8.552	-4.799	-4.627	0.020
149	B	50	ILE	0	-0.019	0.000	2.019	-6.089	-21.184	36.794	-1.722	-19.976	0.041
150	B	51	GLY	0	0.015	-0.013	3.967	-0.064	0.653	0.009	-0.146	-0.580	0.001
151	B	52	GLY	0	-0.006	0.004	6.497	-1.913	-1.913	0.000	0.000	0.000	0.000
152	B	53	PHE	0	0.005	0.010	6.056	1.873	1.873	0.000	0.000	0.000	0.000
153	B	54	ILE	0	0.001	0.043	5.544	-0.690	-0.690	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.927	0.952	8.105	-2.193	-2.193	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.001	0.020	5.052	-0.102	-0.102	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.913	0.963	8.288	-0.667	-0.667	0.000	0.000	0.000	0.000
157	B	58	GLN	0	-0.025	-0.019	7.486	0.241	0.241	0.000	0.000	0.000	0.000
158	B	59	TYR	0	0.030	0.019	8.954	-0.056	-0.056	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.851	-0.935	10.950	0.460	0.460	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.045	-0.034	12.207	-0.052	-0.052	0.000	0.000	0.000	0.000
161	B	62	ILE	0	0.009	0.004	12.036	0.034	0.034	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.059	-0.049	13.593	-0.127	-0.127	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.007	-0.002	10.102	0.054	0.054	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.957	-0.973	13.846	-1.214	-1.214	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.082	0.023	11.433	-0.115	-0.115	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.071	-0.030	15.656	-0.011	-0.011	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.075	0.052	18.757	0.092	0.092	0.000	0.000	0.000	0.000
168	B	69	HIS	0	-0.032	-0.018	17.441	0.019	0.019	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.964	0.966	17.337	0.585	0.585	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.053	0.031	13.903	0.029	0.029	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.032	0.014	14.354	0.010	0.010	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.071	0.051	10.559	-0.053	-0.053	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.037	-0.020	7.414	0.006	0.006	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.013	0.010	6.926	-0.066	-0.066	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.022	-0.019	2.679	-0.199	0.532	0.255	-0.157	-0.829	0.000
176	B	77	VAL	0	-0.004	0.016	6.085	-0.328	-0.328	0.000	0.000	0.000	0.000
177	B	78	GLY	0	0.004	-0.029	8.592	0.299	0.299	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.005	0.019	9.251	-0.339	-0.339	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.070	0.007	4.140	0.848	1.153	0.000	-0.037	-0.269	0.000
180	B	81	PRO	0	0.037	0.015	2.040	-1.193	-1.025	1.947	-0.500	-1.615	0.000
181	B	82	VAL	0	0.071	0.025	3.444	-1.964	-0.320	0.166	-0.394	-1.415	0.003
182	B	83	ASN	0	-0.076	-0.036	5.298	-0.172	-0.010	-0.001	-0.006	-0.155	0.000
183	B	84	ILE	0	-0.005	-0.010	2.233	-4.238	-0.910	2.488	-1.175	-4.642	-0.002
184	B	85	ILE	0	0.006	0.026	4.717	1.044	1.272	-0.001	-0.011	-0.216	0.000
185	B	86	GLY	0	0.104	0.034	4.683	-1.517	-1.424	-0.001	-0.016	-0.076	0.000
186	B	87	ARG	1	0.900	0.962	5.344	3.315	3.433	-0.001	-0.001	-0.116	0.000
187	B	88	ASN	0	-0.045	0.014	6.212	-0.332	-0.332	0.000	0.000	0.000	0.000
188	B	89	LEU	0	0.028	0.013	8.241	0.380	0.380	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.010	0.016	7.784	0.342	0.342	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.032	-0.024	11.565	0.415	0.415	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.036	-0.034	12.184	0.167	0.167	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.080	-0.027	13.469	0.179	0.179	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.005	0.017	16.167	0.079	0.079	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.006	-0.014	13.353	0.015	0.015	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.032	-0.047	15.320	0.121	0.121	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.072	-0.014	9.550	-0.094	-0.094	0.000	0.000	0.000	0.000
197	B	98	ASN	0	0.029	0.005	14.016	0.191	0.191	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.850	-0.906	13.052	-1.803	-1.803	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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