FMO DATABASE

FMODB ID: 7J57K

Calculation Name: 1BVE-AB-NMR60-Model4

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	-2274838.902006
FMO2-HF: Nuclear repulsion	2198361.086334
FMO2-HF: Total energy	-76477.815672
FMO2-MP2: Total energy	-76703.485912

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.
-137.303	-272.799	381.937	-125.281	-121.158	-0.057

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.
-137.303	-272.799	381.937	-125.281	-121.158	0.057

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 : 0.055 / q_NPA : -0.011

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	0.795	0.895	18.299	0.298	0.298	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.022	0.042	17.899	-0.034	-0.034	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.024	0.013	13.775	0.043	0.043	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.049	0.024	14.763	-0.084	-0.084	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.020	-0.013	14.098	-0.027	-0.027	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.068	0.031	13.080	0.003	0.003	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.061	-0.056	10.370	0.119	0.119	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.886	0.931	3.192	0.185	0.611	0.011	-0.070	-0.368	0.000
9	A	9	PRO	0	0.024	0.027	8.154	0.150	0.150	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.002	0.000	7.867	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.011	-0.007	11.180	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.000	-0.006	13.168	0.037	0.037	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.001	-0.006	11.073	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.942	0.970	15.107	-0.094	-0.094	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.034	0.039	11.060	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.030	0.010	15.370	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.046	-0.019	17.815	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.004	0.001	17.271	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.008	-0.022	17.520	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.877	0.970	11.824	-0.428	-0.428	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.898	-0.948	10.727	0.044	0.044	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.030	-0.016	9.240	0.084	0.084	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.041	-0.017	3.249	-1.075	-0.074	0.105	-0.205	-0.900	0.001
24	A	24	LEU	0	0.007	-0.010	5.965	-0.159	-0.159	0.000	0.000	0.000	0.000
25	A	25	ASH	0	-0.072	-0.101	1.313	-13.453	-68.420	95.590	-37.079	-3.545	0.046
26	A	26	THR	0	-0.010	-0.030	4.990	0.267	0.474	-0.001	-0.005	-0.201	0.000
27	A	27	GLY	0	0.040	-0.008	2.536	-0.943	0.188	0.723	-1.006	-0.847	-0.002
28	A	28	ALA	0	-0.068	-0.019	2.090	-0.030	-4.655	16.142	-3.896	-7.621	0.006
29	A	29	ASP	-1	-0.861	-0.957	1.929	1.470	0.349	4.582	-0.551	-2.909	0.006
30	A	30	ASP	-1	-0.892	-0.986	2.520	-1.973	-0.368	0.811	-0.781	-1.635	0.010
31	A	31	THR	0	-0.070	-0.028	3.560	-2.348	-1.649	0.019	-0.299	-0.418	-0.002
32	A	32	VAL	0	-0.022	-0.007	2.960	-0.779	0.409	0.103	-0.239	-1.052	0.000
33	A	33	LEU	0	0.007	-0.011	4.654	-0.234	-0.155	-0.001	-0.010	-0.069	0.000
34	A	34	GLU	-1	-0.943	-0.972	7.751	0.657	0.657	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.971	-1.003	8.828	0.638	0.638	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.001	0.000	12.122	-0.093	-0.093	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.017	-0.009	15.158	0.039	0.039	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.048	0.014	12.859	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.010	0.021	16.687	0.035	0.035	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.016	-0.017	18.252	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.996	0.987	17.883	-0.401	-0.401	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.006	0.005	13.327	0.060	0.060	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.983	0.989	12.716	-0.762	-0.762	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.009	0.006	11.729	0.089	0.089	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.983	0.995	4.733	-2.278	-2.191	-0.001	-0.002	-0.084	0.000
46	A	46	MET	0	-0.037	-0.027	7.732	-0.106	-0.106	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.043	-0.006	2.036	-2.831	-1.676	4.582	-1.467	-4.271	0.012
48	A	48	GLY	0	0.070	0.006	4.167	0.229	0.654	0.001	-0.076	-0.349	0.000
49	A	49	GLY	0	-0.040	-0.012	1.988	-4.736	-3.562	6.567	-3.979	-3.762	0.019
50	A	50	ILE	0	-0.030	-0.012	1.936	-6.076	-20.081	36.857	-3.423	-19.428	0.028
51	A	51	GLY	0	0.026	-0.008	3.888	0.201	1.006	0.008	-0.150	-0.663	0.001
52	A	52	GLY	0	0.024	0.016	6.057	-1.741	-1.741	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.013	0.008	6.023	1.263	1.263	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.007	0.035	5.884	-0.476	-0.476	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.953	0.961	8.231	-1.240	-1.240	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.000	-0.002	5.470	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.913	0.966	8.793	-0.827	-0.827	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.091	-0.046	8.218	0.167	0.167	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.044	0.027	9.976	-0.085	-0.085	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.827	-0.931	11.745	0.856	0.856	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.068	-0.043	13.387	-0.102	-0.102	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.013	0.001	12.929	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.045	-0.045	14.163	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.061	0.022	10.901	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.960	-0.991	14.673	0.062	0.062	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.032	0.016	11.820	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.049	-0.011	15.993	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.010	0.009	18.739	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.024	0.015	18.345	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.936	0.965	17.970	-0.121	-0.121	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.036	0.026	14.370	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.049	0.012	14.544	0.038	0.038	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.047	0.008	11.338	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.068	-0.034	8.535	-0.188	-0.188	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.027	0.032	7.671	0.210	0.210	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.030	-0.026	3.951	-0.126	0.131	0.002	-0.032	-0.228	0.000
77	A	77	VAL	0	-0.008	0.014	7.425	-0.113	-0.113	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.030	-0.012	9.402	0.047	0.047	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.010	0.024	9.080	-0.147	-0.147	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.070	-0.013	4.315	0.112	0.380	0.000	-0.024	-0.244	0.000
81	A	81	PRO	0	0.051	0.020	1.974	-0.686	-0.785	2.353	-0.521	-1.734	-0.002
82	A	82	VAL	0	0.064	0.017	3.302	-1.893	-0.150	0.219	-0.423	-1.540	0.004
83	A	83	ASN	0	-0.010	0.014	5.198	-0.247	-0.104	-0.001	-0.004	-0.138	0.000
84	A	84	ILE	0	-0.037	-0.023	2.210	-3.170	-0.750	2.367	-0.804	-3.983	0.001
85	A	85	ILE	0	0.029	0.032	5.198	0.090	0.240	-0.001	-0.004	-0.144	0.000
86	A	86	GLY	0	0.107	0.029	4.820	-0.438	-0.438	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.959	0.964	5.630	-0.701	-0.701	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.023	0.037	6.531	-0.214	-0.214	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.028	0.008	8.567	-0.161	-0.161	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.006	0.031	8.456	-0.102	-0.102	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.056	-0.033	11.544	-0.063	-0.063	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.043	-0.017	13.287	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.047	-0.011	13.302	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.003	0.015	16.274	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.004	-0.006	13.500	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.055	-0.045	15.331	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.020	0.009	9.980	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.013	-0.017	14.496	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.850	-0.903	14.599	-0.765	-0.765	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.836	0.907	18.084	0.757	0.757	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.075	0.062	17.805	-0.055	-0.055	0.000	0.000	0.000	0.000
102	B	3	VAL	0	-0.047	-0.019	14.360	0.012	0.012	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.042	0.019	15.307	-0.044	-0.044	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.017	-0.021	15.186	-0.006	-0.006	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.024	0.013	14.431	0.028	0.028	0.000	0.000	0.000	0.000
106	B	7	GLN	0	-0.045	-0.019	11.188	0.250	0.250	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.915	0.962	5.846	1.304	1.304	0.000	0.000	0.000	0.000
108	B	9	PRO	0	0.044	0.039	8.628	0.183	0.183	0.000	0.000	0.000	0.000
109	B	10	LEU	0	-0.021	-0.015	8.196	-0.278	-0.278	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.009	0.006	11.762	0.287	0.287	0.000	0.000	0.000	0.000
111	B	12	THR	0	-0.010	-0.019	13.919	-0.130	-0.130	0.000	0.000	0.000	0.000
112	B	13	ILE	0	0.024	0.020	12.013	0.079	0.079	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.934	0.966	15.709	0.631	0.631	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.042	0.017	11.838	0.017	0.017	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.022	0.009	16.166	0.040	0.040	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.057	-0.024	18.460	0.047	0.047	0.000	0.000	0.000	0.000
117	B	18	GLN	0	0.007	0.001	16.273	0.074	0.074	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.023	-0.020	16.782	-0.019	-0.019	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.937	0.994	11.055	1.286	1.286	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.910	-0.948	10.203	-1.197	-1.197	0.000	0.000	0.000	0.000
121	B	22	ALA	0	-0.014	-0.011	9.389	-0.166	-0.166	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.045	0.010	3.829	-0.435	0.355	0.011	-0.131	-0.670	0.000
123	B	24	LEU	0	-0.009	-0.010	6.151	-1.418	-1.418	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.657	-0.752	1.350	-67.154	-133.143	122.017	-49.258	-6.770	-0.154
125	B	26	THR	0	-0.048	-0.030	4.257	-0.313	-0.016	-0.001	-0.072	-0.224	0.000
126	B	27	GLY	0	0.007	0.007	2.417	0.159	1.492	1.480	-1.266	-1.548	0.010
127	B	28	ALA	0	-0.049	-0.002	2.070	4.238	-3.279	20.263	-4.538	-8.207	-0.001
128	B	29	ASP	-1	-0.811	-0.914	2.262	-4.698	-3.324	2.303	-1.011	-2.666	0.019
129	B	30	ASP	-1	-0.897	-0.966	2.688	-4.266	-2.420	0.464	-0.743	-1.566	0.006
130	B	31	THR	0	-0.094	-0.071	3.804	-2.784	-2.305	0.007	-0.157	-0.329	-0.001
131	B	32	VAL	0	-0.046	0.001	3.136	-0.352	1.138	0.084	-0.324	-1.250	0.001
132	B	33	LEU	0	-0.006	-0.020	4.837	-0.293	-0.197	-0.001	-0.007	-0.088	0.000
133	B	34	GLU	-1	-0.950	-0.979	6.789	-0.619	-0.619	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.966	-0.989	7.576	-0.163	-0.163	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.031	0.003	10.846	0.017	0.017	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.033	-0.016	13.823	0.076	0.076	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.028	-0.003	13.516	-0.039	-0.039	0.000	0.000	0.000	0.000
138	B	39	PRO	0	0.004	0.002	16.524	0.060	0.060	0.000	0.000	0.000	0.000
139	B	40	GLY	0	-0.002	0.003	17.986	-0.007	-0.007	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.923	0.941	17.435	0.323	0.323	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.064	0.058	12.662	-0.018	-0.018	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.973	0.966	12.130	0.321	0.321	0.000	0.000	0.000	0.000
143	B	44	PRO	0	-0.008	0.006	10.953	-0.087	-0.087	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.876	0.958	6.866	0.561	0.561	0.000	0.000	0.000	0.000
145	B	46	MET	0	0.007	-0.021	8.407	0.108	0.108	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.011	0.028	2.570	-3.097	-0.616	0.740	-0.787	-2.433	0.007
147	B	48	GLY	0	0.043	0.012	4.286	0.778	1.095	0.000	-0.054	-0.263	0.000
148	B	49	GLY	0	-0.017	-0.007	2.165	-4.830	-2.955	4.635	-3.068	-3.442	0.011
149	B	50	ILE	0	0.001	0.009	2.013	-6.456	-16.728	31.160	-3.067	-17.821	0.032
150	B	51	GLY	0	-0.014	-0.016	4.053	-0.378	0.185	0.008	-0.140	-0.431	0.001
151	B	52	GLY	0	0.019	0.023	6.398	-1.238	-1.238	0.000	0.000	0.000	0.000
152	B	53	PHE	0	0.038	-0.015	5.980	1.210	1.210	0.000	0.000	0.000	0.000
153	B	54	ILE	0	-0.011	0.045	5.825	-0.220	-0.220	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.925	0.964	8.208	-0.858	-0.858	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.017	-0.001	5.310	-0.025	-0.025	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.943	0.956	8.551	0.377	0.377	0.000	0.000	0.000	0.000
157	B	58	GLN	0	-0.069	-0.040	7.541	-0.088	-0.088	0.000	0.000	0.000	0.000
158	B	59	TYR	0	0.029	0.020	8.870	0.156	0.156	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.783	-0.903	11.120	-0.552	-0.552	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.040	-0.037	13.173	0.024	0.024	0.000	0.000	0.000	0.000
161	B	62	ILE	0	-0.029	-0.003	12.091	0.035	0.035	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.036	-0.035	14.645	-0.059	-0.059	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.009	0.000	11.268	0.016	0.016	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.970	-0.991	15.159	-0.687	-0.687	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.061	0.007	12.938	-0.159	-0.159	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.046	-0.030	16.846	0.074	0.074	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.038	0.052	18.449	0.079	0.079	0.000	0.000	0.000	0.000
168	B	69	HIS	0	-0.033	-0.013	19.616	0.091	0.091	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.962	0.964	19.338	0.475	0.475	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.045	0.030	14.973	0.021	0.021	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.003	0.031	15.026	-0.061	-0.061	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.019	0.006	11.693	0.011	0.011	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.015	-0.015	8.144	-0.017	-0.017	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.016	0.011	7.583	-0.184	-0.184	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.006	-0.010	3.518	-0.025	0.311	0.009	-0.046	-0.300	0.000
176	B	77	VAL	0	-0.013	0.011	6.992	-0.289	-0.289	0.000	0.000	0.000	0.000
177	B	78	GLY	0	0.006	-0.007	9.075	0.213	0.213	0.000	0.000	0.000	0.000
178	B	79	PRO	0	0.026	0.041	8.006	-0.204	-0.204	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.062	-0.016	3.105	-1.273	0.400	0.114	-0.719	-1.068	-0.006
180	B	81	PRO	0	0.071	0.036	1.950	-0.015	-2.546	7.541	-1.261	-3.748	0.003
181	B	82	VAL	0	0.039	0.002	2.549	-3.061	-0.793	2.330	-0.990	-3.608	0.004
182	B	83	ASN	0	-0.019	-0.026	4.400	-0.253	-0.028	0.000	-0.014	-0.211	0.000
183	B	84	ILE	0	0.028	0.009	2.310	1.663	-5.113	17.736	-2.578	-8.382	-0.003
184	B	85	ILE	0	-0.015	0.001	5.507	0.347	0.347	0.000	0.000	0.000	0.000
185	B	86	GLY	0	0.113	0.024	4.819	-0.678	-0.678	0.000	0.000	0.000	0.000
186	B	87	ARG	1	0.946	0.970	5.759	0.890	0.890	0.000	0.000	0.000	0.000
187	B	88	ASN	0	0.013	0.083	6.483	-0.397	-0.397	0.000	0.000	0.000	0.000
188	B	89	LEU	0	-0.009	-0.010	8.383	0.093	0.093	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.047	0.002	7.819	0.159	0.159	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.027	-0.017	11.387	0.165	0.165	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.051	-0.021	13.350	0.098	0.098	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.044	-0.011	13.761	0.067	0.067	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.020	0.020	16.149	0.048	0.048	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.010	-0.024	13.023	0.030	0.030	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.062	-0.051	14.914	0.053	0.053	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.012	0.002	9.866	-0.025	-0.025	0.000	0.000	0.000	0.000
197	B	98	ASN	0	0.047	-0.014	14.013	0.069	0.069	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.808	-0.907	14.015	-0.298	-0.298	0.000	0.000	0.000	0.000

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