FMO DATABASE

FMODB ID: 8J4MY

Calculation Name: 1BVE-AB-NMR60-Model12

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	-2282219.156107
FMO2-HF: Nuclear repulsion	2205741.492059
FMO2-HF: Total energy	-76477.664047
FMO2-MP2: Total energy	-76703.421221

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.
-154.604	-209.650	266.323	-82.381	-128.901	0.016

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.
-154.604	-209.65	266.323	-82.381	-128.901	-0.016

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 : -0.018 / q_NPA : -0.101

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	0.822	0.894	17.833	1.266	1.266	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.072	0.056	18.074	-0.114	-0.114	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.006	0.007	13.573	0.085	0.085	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.052	0.021	15.615	-0.150	-0.150	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.040	-0.016	15.772	0.121	0.121	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.026	-0.009	13.342	0.006	0.006	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.039	0.027	10.923	0.175	0.175	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.906	0.946	7.032	0.868	0.868	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.002	0.030	8.745	0.389	0.389	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.006	0.001	7.369	-0.462	-0.462	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.025	-0.021	11.287	0.333	0.333	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.001	0.005	13.359	-0.093	-0.093	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.025	0.003	11.639	0.109	0.109	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.954	0.973	15.346	0.726	0.726	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.040	0.041	11.542	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.035	0.011	15.944	0.073	0.073	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.059	-0.034	18.725	0.054	0.054	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.018	-0.010	16.342	0.050	0.050	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.026	-0.019	16.607	-0.062	-0.062	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.917	0.972	10.828	0.689	0.689	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.876	-0.934	10.037	-1.244	-1.244	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.034	-0.013	8.988	-0.116	-0.116	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.058	-0.018	3.232	-0.817	0.465	0.110	-0.281	-1.112	0.001
24	A	24	LEU	0	-0.065	-0.030	5.876	-1.768	-1.768	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.648	-0.781	1.355	-70.517	-118.522	94.879	-38.053	-8.821	-0.141
26	A	26	THR	0	-0.106	-0.076	4.198	0.675	0.959	-0.001	-0.035	-0.248	0.000
27	A	27	GLY	0	0.054	0.040	2.543	1.688	2.671	0.428	-0.538	-0.873	0.003
28	A	28	ALA	0	-0.081	-0.019	2.121	5.525	0.399	16.854	-4.287	-7.440	-0.002
29	A	29	ASP	-1	-0.883	-0.955	2.195	-3.752	-1.633	2.116	-1.327	-2.909	0.020
30	A	30	ASP	-1	-0.927	-1.003	2.679	-1.572	0.014	0.249	-0.586	-1.249	0.004
31	A	31	THR	0	-0.037	-0.005	3.317	-4.508	-3.404	0.046	-0.573	-0.577	-0.005
32	A	32	VAL	0	-0.067	-0.012	2.972	0.274	1.740	0.126	-0.308	-1.284	0.001
33	A	33	LEU	0	0.008	-0.002	4.864	-0.895	-0.784	-0.001	-0.008	-0.103	0.000
34	A	34	GLU	-1	-0.857	-0.959	7.116	-0.475	-0.475	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.924	-0.974	8.054	0.310	0.310	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.002	-0.001	11.501	-0.171	-0.171	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.015	0.000	14.410	0.097	0.097	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.000	-0.009	12.986	-0.093	-0.093	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.028	0.011	17.187	0.064	0.064	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.009	-0.003	18.047	0.011	0.011	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.956	0.957	17.407	0.047	0.047	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.034	0.038	12.717	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.943	0.971	12.111	-0.308	-0.308	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.031	0.021	11.171	0.026	0.026	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.961	0.984	5.030	-2.875	-2.875	0.000	0.000	0.000	0.000
46	A	46	MET	0	0.006	-0.008	7.767	-0.083	-0.083	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.026	0.011	2.323	-3.572	-1.204	3.581	-1.310	-4.639	0.015
48	A	48	GLY	0	0.068	0.002	4.258	0.208	0.611	0.001	-0.069	-0.335	0.000
49	A	49	GLY	0	-0.022	-0.005	2.019	-4.395	-3.398	7.275	-4.193	-4.080	0.020
50	A	50	ILE	0	-0.027	-0.003	2.026	-6.619	-19.658	34.031	-1.902	-19.090	0.039
51	A	51	GLY	0	0.018	-0.020	3.995	-0.335	0.357	0.008	-0.160	-0.541	0.001
52	A	52	GLY	0	0.011	0.000	6.258	-1.948	-1.948	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.000	0.014	6.159	1.417	1.417	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.008	0.047	5.589	-0.316	-0.316	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.911	0.944	8.265	-1.775	-1.775	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.014	0.003	5.392	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.912	0.952	8.452	-0.540	-0.540	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.002	0.001	8.028	0.108	0.108	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.001	-0.006	9.117	0.026	0.026	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.846	-0.907	11.205	0.079	0.079	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.081	-0.059	12.986	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.008	0.002	12.445	0.038	0.038	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.081	-0.045	14.443	-0.091	-0.091	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.038	0.011	11.087	0.033	0.033	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.925	-0.961	14.911	-0.795	-0.795	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.043	0.026	12.588	-0.054	-0.054	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.023	-0.015	16.518	0.042	0.042	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.019	0.006	18.822	0.066	0.066	0.000	0.000	0.000	0.000
69	A	69	HIS	1	0.872	0.942	18.550	1.156	1.156	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.969	1.003	18.406	0.508	0.508	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.038	0.002	15.114	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.029	0.005	15.205	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.028	0.012	11.361	-0.084	-0.084	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.008	-0.024	7.638	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.006	0.004	7.456	-0.167	-0.167	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.011	-0.018	3.345	0.045	0.551	0.024	-0.086	-0.444	0.000
77	A	77	VAL	0	0.031	0.035	6.875	-0.150	-0.150	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.006	-0.002	9.077	0.279	0.279	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.032	0.006	8.798	-0.287	-0.287	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.057	0.023	3.613	0.411	1.083	0.011	-0.211	-0.471	-0.001
81	A	81	PRO	0	0.014	0.005	1.980	-1.176	-1.264	2.992	-0.623	-2.281	0.002
82	A	82	VAL	0	0.030	-0.004	2.362	-2.715	-0.997	2.853	-0.999	-3.573	0.005
83	A	83	ASN	0	-0.011	-0.032	4.306	-0.318	-0.130	0.000	-0.014	-0.174	0.000
84	A	84	ILE	0	0.015	0.035	2.135	2.696	-5.591	19.880	-3.171	-8.422	-0.005
85	A	85	ILE	0	0.003	0.004	5.477	0.810	0.810	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.104	0.050	4.886	-2.605	-2.605	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.855	0.920	5.725	3.414	3.414	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.030	0.046	6.403	-0.329	-0.329	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.019	8.439	0.247	0.247	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.044	0.002	7.922	0.191	0.191	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.027	-0.012	11.450	0.229	0.229	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.037	-0.013	13.154	0.205	0.205	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.070	-0.021	13.625	0.106	0.106	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.018	0.017	16.334	0.049	0.049	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.004	-0.008	13.050	0.018	0.018	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.054	-0.054	14.984	0.091	0.091	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.028	0.001	9.484	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.008	-0.016	13.958	0.058	0.058	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.814	-0.891	12.283	-1.127	-1.127	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.820	0.895	18.055	1.085	1.085	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.057	0.050	17.724	-0.119	-0.119	0.000	0.000	0.000	0.000
102	B	3	VAL	0	0.019	0.019	13.643	0.083	0.083	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.033	0.006	14.933	-0.172	-0.172	0.000	0.000	0.000	0.000
104	B	5	LEU	0	0.015	0.009	15.099	-0.114	-0.114	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.029	-0.003	13.457	-0.015	-0.015	0.000	0.000	0.000	0.000
106	B	7	GLN	0	-0.009	0.011	11.432	0.138	0.138	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.961	0.973	6.966	0.880	0.880	0.000	0.000	0.000	0.000
108	B	9	PRO	0	-0.005	0.018	8.555	0.402	0.402	0.000	0.000	0.000	0.000
109	B	10	LEU	0	0.032	0.007	7.840	-0.307	-0.307	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.024	-0.013	11.415	0.211	0.211	0.000	0.000	0.000	0.000
111	B	12	THR	0	0.004	-0.006	13.476	-0.036	-0.036	0.000	0.000	0.000	0.000
112	B	13	ILE	0	0.003	0.016	11.814	0.046	0.046	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.956	0.969	15.307	0.385	0.385	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.050	0.030	11.166	0.009	0.009	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.016	0.011	15.401	0.057	0.057	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.033	-0.017	17.960	0.031	0.031	0.000	0.000	0.000	0.000
117	B	18	GLN	0	-0.036	-0.023	16.640	0.067	0.067	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.010	-0.022	17.167	-0.053	-0.053	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.898	0.974	10.543	0.263	0.263	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.897	-0.951	10.152	-0.752	-0.752	0.000	0.000	0.000	0.000
121	B	22	ALA	0	-0.018	-0.002	9.285	0.012	0.012	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.039	-0.012	3.421	-0.760	0.274	0.073	-0.221	-0.886	0.001
123	B	24	LEU	0	-0.032	-0.029	6.053	-1.078	-1.078	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.673	-0.860	2.258	-33.229	-28.974	7.693	-4.807	-7.141	-0.052
125	B	26	THR	0	-0.065	-0.054	4.426	0.626	0.816	-0.001	-0.005	-0.184	0.000
126	B	27	GLY	0	0.044	0.020	2.668	0.811	1.965	0.376	-0.781	-0.749	-0.001
127	B	28	ALA	0	-0.028	0.001	2.054	3.614	-3.081	19.616	-5.002	-7.919	-0.003
128	B	29	ASP	-1	-0.941	-0.992	2.348	-3.154	-1.643	1.397	-0.530	-2.378	0.006
129	B	30	ASP	-1	-0.863	-0.963	2.643	-2.557	-0.978	0.457	-0.670	-1.366	0.008
130	B	31	THR	0	-0.034	-0.017	3.655	-2.991	-2.381	0.013	-0.241	-0.383	-0.002
131	B	32	VAL	0	-0.022	0.002	2.975	-0.398	0.993	0.130	-0.302	-1.220	0.001
132	B	33	LEU	0	-0.029	-0.022	4.604	-0.349	-0.251	0.000	-0.011	-0.086	0.000
133	B	34	GLU	-1	-0.955	-0.974	8.010	0.828	0.828	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.956	-0.995	8.750	0.762	0.762	0.000	0.000	0.000	0.000
135	B	36	MET	0	0.031	0.022	12.002	-0.129	-0.129	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.017	-0.005	15.150	0.063	0.063	0.000	0.000	0.000	0.000
137	B	38	LEU	0	-0.017	-0.003	12.620	-0.071	-0.071	0.000	0.000	0.000	0.000
138	B	39	PRO	0	0.019	0.006	16.159	0.021	0.021	0.000	0.000	0.000	0.000
139	B	40	GLY	0	0.019	-0.002	17.566	0.047	0.047	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.917	0.950	16.958	-0.127	-0.127	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.050	0.034	12.223	0.020	0.020	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.934	0.960	11.736	-0.423	-0.423	0.000	0.000	0.000	0.000
143	B	44	PRO	0	0.016	0.021	10.714	0.104	0.104	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.945	0.982	4.926	-1.641	-1.641	0.000	0.000	0.000	0.000
145	B	46	MET	0	0.018	-0.003	8.065	0.034	0.034	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.034	-0.007	2.431	-4.123	-1.169	1.760	-1.149	-3.565	0.013
147	B	48	GLY	0	0.032	0.008	4.229	0.332	0.688	0.000	-0.064	-0.292	0.000
148	B	49	GLY	0	-0.011	0.004	2.086	-4.964	-3.404	6.080	-3.758	-3.882	0.020
149	B	50	ILE	0	0.001	0.007	1.988	-6.899	-19.544	35.118	-3.282	-19.190	0.036
150	B	51	GLY	0	0.000	-0.022	3.968	0.514	1.221	0.008	-0.152	-0.563	0.001
151	B	52	GLY	0	-0.002	-0.003	5.962	-2.137	-2.137	0.000	0.000	0.000	0.000
152	B	53	PHE	0	0.025	-0.007	5.812	1.713	1.713	0.000	0.000	0.000	0.000
153	B	54	ILE	0	-0.038	0.042	5.620	-0.698	-0.698	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.916	0.949	7.707	-2.206	-2.206	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.012	-0.004	5.216	0.089	0.089	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.926	0.964	8.380	-0.821	-0.821	0.000	0.000	0.000	0.000
157	B	58	GLN	0	-0.029	0.001	6.949	0.192	0.192	0.000	0.000	0.000	0.000
158	B	59	TYR	0	0.044	0.009	8.587	-0.046	-0.046	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.852	-0.924	11.313	0.400	0.400	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.063	-0.035	12.685	-0.070	-0.070	0.000	0.000	0.000	0.000
161	B	62	ILE	0	-0.010	-0.016	12.536	0.018	0.018	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.081	-0.044	14.155	-0.066	-0.066	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.013	0.009	10.825	0.024	0.024	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.964	-0.988	14.587	-0.506	-0.506	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.034	0.022	12.321	-0.045	-0.045	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.053	-0.032	16.584	0.007	0.007	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.021	0.022	19.460	0.029	0.029	0.000	0.000	0.000	0.000
168	B	69	HIS	0	0.024	0.020	18.597	0.081	0.081	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.939	0.953	18.394	0.294	0.294	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.056	0.031	14.579	-0.007	-0.007	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.007	0.024	14.855	0.023	0.023	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.025	0.030	11.413	-0.052	-0.052	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.023	-0.009	8.096	-0.048	-0.048	0.000	0.000	0.000	0.000
174	B	75	VAL	0	-0.003	0.004	7.338	0.033	0.033	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.023	-0.018	3.160	-0.435	0.201	0.083	-0.118	-0.601	0.000
176	B	77	VAL	0	0.015	0.019	6.668	-0.212	-0.212	0.000	0.000	0.000	0.000
177	B	78	GLY	0	-0.015	-0.017	9.161	0.161	0.161	0.000	0.000	0.000	0.000
178	B	79	PRO	0	0.013	0.030	8.717	-0.214	-0.214	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.065	-0.019	3.959	0.408	0.852	0.004	-0.102	-0.345	0.000
180	B	81	PRO	0	0.066	0.029	1.941	-0.807	-1.476	3.845	-0.755	-2.422	-0.003
181	B	82	VAL	0	0.070	0.019	3.167	-2.838	-0.603	0.498	-0.578	-2.156	0.005
182	B	83	ASN	0	-0.064	-0.052	5.051	-0.263	-0.111	-0.001	-0.010	-0.142	0.000
183	B	84	ILE	0	0.030	0.018	2.193	-2.639	-0.606	3.713	-1.103	-4.642	-0.003
184	B	85	ILE	0	0.023	0.034	5.328	0.689	0.819	-0.001	-0.006	-0.123	0.000
185	B	86	GLY	0	0.116	0.034	5.001	-0.887	-0.887	0.000	0.000	0.000	0.000
186	B	87	ARG	1	0.880	0.929	5.871	3.831	3.831	0.000	0.000	0.000	0.000
187	B	88	ASN	0	-0.001	0.069	6.541	-0.293	-0.293	0.000	0.000	0.000	0.000
188	B	89	LEU	0	-0.002	-0.022	8.528	0.072	0.072	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.038	0.000	8.097	0.090	0.090	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.034	-0.038	11.277	0.106	0.106	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.024	-0.046	12.068	0.087	0.087	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.067	-0.012	13.964	0.059	0.059	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.021	0.014	16.627	0.014	0.014	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.006	-0.005	13.477	-0.013	-0.013	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.070	-0.035	15.416	0.046	0.046	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.021	-0.007	9.759	-0.063	-0.063	0.000	0.000	0.000	0.000
197	B	98	ASN	0	0.012	-0.014	14.261	0.011	0.011	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.870	-0.926	12.660	-1.343	-1.343	0.000	0.000	0.000	0.000

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