FMO DATABASE

FMODB ID: 2K8QR

Calculation Name: 1BVE-AB-NMR60-Model3

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	-2292291.493163
FMO2-HF: Nuclear repulsion	2215813.792854
FMO2-HF: Total energy	-76477.700309
FMO2-MP2: Total energy	-76703.419819

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.
-154.364	-223.915	281.781	-90.212	-122.015	0.037

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.
-154.364	-223.915	281.781	-90.212	-122.015	-0.037

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 : -0.038 / q_NPA : -0.145

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	0.831	0.896	17.263	1.374	1.374	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.054	0.055	17.679	-0.150	-0.150	0.000	0.000	0.000	0.000
3	A	3	VAL	0	-0.034	0.001	13.535	0.057	0.057	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.075	0.018	15.556	-0.181	-0.181	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.014	-0.017	10.859	-0.166	-0.166	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.049	0.020	12.674	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.051	-0.004	8.547	0.224	0.224	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.890	0.963	6.398	1.618	1.618	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.066	-0.025	7.685	0.827	0.827	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.016	0.010	8.252	-0.172	-0.172	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.042	-0.016	11.233	0.300	0.300	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.016	-0.006	13.489	0.025	0.025	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.015	0.002	11.483	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.916	0.961	15.592	0.586	0.586	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.050	0.041	11.432	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.008	0.007	15.965	0.076	0.076	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.034	-0.027	18.586	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.026	-0.007	16.624	0.071	0.071	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.011	-0.006	17.232	-0.055	-0.055	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.912	0.980	11.849	0.339	0.339	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.892	-0.940	10.111	-1.097	-1.097	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.022	-0.021	9.316	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.030	0.024	3.537	-0.271	0.522	0.026	-0.132	-0.687	0.000
24	A	24	LEU	0	-0.034	-0.036	6.043	-1.533	-1.533	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.645	-0.786	1.492	-44.548	-69.188	50.215	-16.579	-8.995	-0.099
26	A	26	THR	0	-0.019	-0.019	4.463	0.553	0.764	-0.001	-0.011	-0.200	0.000
27	A	27	GLY	0	0.025	0.031	2.939	1.575	2.261	0.123	-0.387	-0.422	0.000
28	A	28	ALA	0	-0.073	-0.019	2.104	1.211	-2.419	13.901	-3.842	-6.429	0.006
29	A	29	ASP	-1	-0.801	-0.934	2.244	-0.717	0.298	1.267	-0.440	-1.842	0.008
30	A	30	ASP	-1	-0.863	-0.968	2.786	-1.037	0.840	0.354	-0.778	-1.453	0.007
31	A	31	THR	0	-0.098	-0.051	3.386	-4.180	-3.251	0.039	-0.450	-0.518	-0.004
32	A	32	VAL	0	-0.008	-0.010	3.004	-0.074	1.344	0.158	-0.293	-1.283	0.001
33	A	33	LEU	0	-0.027	-0.009	4.789	-0.761	-0.651	-0.001	-0.007	-0.102	0.000
34	A	34	GLU	-1	-0.914	-0.960	7.094	0.179	0.179	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.975	-1.004	8.057	0.648	0.648	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.045	-0.013	11.368	-0.084	-0.084	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.025	-0.005	14.180	0.090	0.090	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.048	-0.001	13.211	-0.089	-0.089	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.027	0.004	17.477	0.066	0.066	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.044	0.011	19.434	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.899	0.945	18.830	-0.153	-0.153	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.052	0.038	13.802	0.038	0.038	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.980	0.974	13.279	-0.476	-0.476	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.008	0.003	12.086	0.042	0.042	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.966	0.993	6.349	-2.717	-2.717	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.040	-0.033	7.738	-0.131	-0.131	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.012	0.024	2.124	-2.830	-1.615	5.851	-1.547	-5.519	0.016
48	A	48	GLY	0	0.060	-0.029	4.026	-0.137	0.327	0.002	-0.092	-0.374	0.000
49	A	49	GLY	0	-0.021	-0.016	2.140	-5.137	-2.938	6.115	-4.035	-4.279	0.011
50	A	50	ILE	0	0.004	0.022	1.987	-6.083	-17.865	31.576	-2.108	-17.686	0.036
51	A	51	GLY	0	-0.014	-0.003	4.142	-0.037	0.530	0.007	-0.147	-0.427	0.001
52	A	52	GLY	0	0.020	0.008	6.340	-1.711	-1.711	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.006	0.037	6.032	1.482	1.482	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.008	0.044	5.435	-0.293	-0.293	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.914	0.951	7.472	-1.938	-1.938	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.036	0.022	5.448	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.890	0.946	8.660	-0.855	-0.855	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.019	0.000	7.547	0.282	0.282	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.022	0.019	9.778	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.897	-0.952	11.823	0.401	0.401	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.035	-0.033	13.474	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.013	0.010	13.069	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.044	-0.041	14.486	-0.097	-0.097	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.067	0.015	11.074	0.028	0.028	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.985	-0.997	14.914	-0.769	-0.769	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.084	0.041	11.985	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.054	-0.026	16.156	0.038	0.038	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.055	0.030	18.323	0.050	0.050	0.000	0.000	0.000	0.000
69	A	69	HIS	1	0.834	0.921	18.186	1.123	1.123	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.978	0.987	18.093	0.440	0.440	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.063	0.034	14.676	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.002	0.022	14.702	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.037	0.011	11.581	-0.075	-0.075	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.012	0.003	8.260	-0.060	-0.060	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.014	0.007	7.700	-0.082	-0.082	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.027	-0.017	4.075	0.055	0.286	0.001	-0.023	-0.209	0.000
77	A	77	VAL	0	0.026	0.027	7.164	-0.200	-0.200	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.048	0.003	8.962	0.229	0.229	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.039	0.009	8.596	-0.301	-0.301	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.078	-0.030	4.124	0.262	0.632	0.001	-0.059	-0.312	0.000
81	A	81	PRO	0	0.038	0.011	2.057	-1.211	-1.025	2.506	-0.509	-2.182	0.000
82	A	82	VAL	0	0.055	0.020	2.841	-3.013	-0.637	1.019	-0.703	-2.691	0.004
83	A	83	ASN	0	0.009	0.011	4.614	-0.328	-0.154	0.000	-0.009	-0.166	0.000
84	A	84	ILE	0	0.000	0.002	2.246	-3.130	-0.868	2.638	-0.836	-4.064	0.001
85	A	85	ILE	0	-0.024	0.007	5.556	1.092	1.092	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.100	0.041	4.657	-1.001	-0.908	-0.001	-0.014	-0.078	0.000
87	A	87	ARG	1	0.838	0.899	5.577	4.295	4.295	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.021	0.064	6.366	-0.390	-0.390	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.012	-0.009	8.358	0.084	0.084	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.051	-0.016	8.435	0.097	0.097	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.002	-0.030	11.080	0.156	0.156	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.098	-0.032	13.220	0.149	0.149	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.084	-0.033	13.021	0.056	0.056	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.038	0.025	15.803	0.024	0.024	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.020	-0.023	12.760	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.074	-0.039	14.737	0.037	0.037	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.007	-0.009	9.294	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.017	-0.030	13.798	0.102	0.102	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.841	-0.902	12.292	-1.558	-1.558	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.836	0.903	17.348	1.367	1.367	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.047	0.049	17.382	-0.126	-0.126	0.000	0.000	0.000	0.000
102	B	3	VAL	0	0.012	0.012	12.997	0.079	0.079	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.045	0.014	14.729	-0.171	-0.171	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.008	-0.027	11.464	0.148	0.148	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.022	0.032	10.972	-0.170	-0.170	0.000	0.000	0.000	0.000
106	B	7	GLN	0	-0.033	0.002	8.642	0.303	0.303	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.991	0.985	4.718	-0.120	0.064	-0.001	-0.005	-0.178	0.000
108	B	9	PRO	0	-0.022	-0.004	7.937	0.448	0.448	0.000	0.000	0.000	0.000
109	B	10	LEU	0	-0.012	-0.001	7.490	-0.392	-0.392	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.011	-0.005	10.603	0.279	0.279	0.000	0.000	0.000	0.000
111	B	12	THR	0	-0.021	-0.013	13.079	-0.036	-0.036	0.000	0.000	0.000	0.000
112	B	13	ILE	0	0.002	0.004	11.730	0.029	0.029	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.955	0.970	15.172	0.719	0.719	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.054	0.033	11.299	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	16	GLY	0	-0.004	-0.001	15.598	0.091	0.091	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.054	-0.027	18.152	0.054	0.054	0.000	0.000	0.000	0.000
117	B	18	GLN	0	0.040	0.019	17.332	0.022	0.022	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.044	-0.026	17.148	-0.083	-0.083	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.930	0.979	12.154	0.441	0.441	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.902	-0.939	9.435	-0.814	-0.814	0.000	0.000	0.000	0.000
121	B	22	ALA	0	0.000	-0.015	8.918	-0.098	-0.098	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.032	0.005	2.991	-0.877	0.582	0.289	-0.325	-1.423	0.001
123	B	24	LEU	0	-0.012	-0.023	5.928	-1.534	-1.534	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.688	-0.809	1.395	-52.083	-105.946	101.148	-39.775	-7.510	-0.099
125	B	26	THR	0	-0.076	-0.068	4.088	0.077	0.385	-0.001	-0.053	-0.253	0.000
126	B	27	GLY	0	0.021	0.007	2.302	0.369	1.446	1.083	-0.961	-1.199	0.002
127	B	28	ALA	0	-0.055	0.006	2.183	3.030	1.623	11.507	-2.574	-7.526	0.003
128	B	29	ASP	-1	-0.838	-0.923	3.185	-7.458	-5.354	0.126	-0.588	-1.642	-0.003
129	B	30	ASP	-1	-0.873	-0.980	2.846	0.687	2.319	0.181	-0.588	-1.225	0.001
130	B	31	THR	0	-0.051	-0.025	3.225	-4.617	-3.371	0.082	-0.653	-0.675	-0.006
131	B	32	VAL	0	-0.014	0.003	2.258	-0.070	1.484	1.445	-0.580	-2.419	0.001
132	B	33	LEU	0	-0.021	-0.013	4.417	-0.587	-0.440	0.001	-0.025	-0.122	0.000
133	B	34	GLU	-1	-0.918	-0.976	7.547	0.584	0.584	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.939	-0.963	8.650	0.848	0.848	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.042	-0.035	11.853	-0.138	-0.138	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.038	-0.009	14.378	0.063	0.063	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.053	0.016	12.077	-0.098	-0.098	0.000	0.000	0.000	0.000
138	B	39	PRO	0	0.016	0.012	16.072	0.069	0.069	0.000	0.000	0.000	0.000
139	B	40	GLY	0	-0.034	-0.033	17.644	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.971	0.975	16.389	0.067	0.067	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.011	0.041	12.339	-0.014	-0.014	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.952	0.968	11.804	-0.386	-0.386	0.000	0.000	0.000	0.000
143	B	44	PRO	0	0.014	0.015	10.966	0.080	0.080	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.966	0.993	5.874	-3.042	-3.042	0.000	0.000	0.000	0.000
145	B	46	MET	0	-0.011	-0.017	7.947	-0.030	-0.030	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.030	0.007	2.529	-3.977	-0.889	2.020	-1.144	-3.964	0.014
147	B	48	GLY	0	0.075	0.000	4.345	-0.206	0.155	0.000	-0.051	-0.310	0.000
148	B	49	GLY	0	-0.026	-0.008	2.113	-4.199	-2.640	5.853	-3.586	-3.826	0.019
149	B	50	ILE	0	-0.017	-0.008	1.989	-7.687	-21.120	37.260	-3.926	-19.901	0.039
150	B	51	GLY	0	0.005	-0.018	3.942	0.335	1.075	0.008	-0.145	-0.603	0.001
151	B	52	GLY	0	-0.003	-0.003	6.069	-2.169	-2.169	0.000	0.000	0.000	0.000
152	B	53	PHE	0	-0.022	0.010	6.083	1.562	1.562	0.000	0.000	0.000	0.000
153	B	54	ILE	0	0.010	0.019	5.658	-0.519	-0.519	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.934	0.954	8.311	-1.650	-1.650	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.025	0.017	5.038	-0.053	-0.053	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.903	0.944	8.166	-0.507	-0.507	0.000	0.000	0.000	0.000
157	B	58	GLN	0	-0.028	-0.034	7.759	0.153	0.153	0.000	0.000	0.000	0.000
158	B	59	TYR	0	0.004	0.012	8.695	-0.018	-0.018	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.836	-0.909	10.439	0.009	0.009	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.035	-0.047	12.626	-0.058	-0.058	0.000	0.000	0.000	0.000
161	B	62	ILE	0	-0.025	-0.016	12.164	0.074	0.074	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.080	-0.025	13.795	-0.152	-0.152	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.052	0.009	10.684	0.095	0.095	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.989	-0.993	14.428	-0.936	-0.936	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.089	0.033	12.011	-0.044	-0.044	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.061	-0.023	15.474	0.036	0.036	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.046	0.042	18.296	0.080	0.080	0.000	0.000	0.000	0.000
168	B	69	HIS	0	-0.001	-0.012	18.157	0.057	0.057	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.916	0.940	17.737	0.661	0.661	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.096	0.048	14.399	0.017	0.017	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.034	0.010	14.254	-0.051	-0.051	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.051	0.023	11.109	-0.105	-0.105	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.009	-0.006	7.953	0.095	0.095	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.014	0.001	7.143	-0.333	-0.333	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.022	-0.015	2.958	-0.352	0.503	0.127	-0.193	-0.788	0.000
176	B	77	VAL	0	-0.004	0.005	6.101	-0.248	-0.248	0.000	0.000	0.000	0.000
177	B	78	GLY	0	0.032	0.000	8.168	0.307	0.307	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.033	0.016	8.962	-0.296	-0.296	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.080	-0.015	3.941	0.421	0.886	0.003	-0.102	-0.366	0.000
180	B	81	PRO	0	0.047	0.020	2.024	-1.015	-0.819	1.920	-0.434	-1.683	-0.002
181	B	82	VAL	0	0.058	0.014	3.049	-2.298	-0.300	0.540	-0.510	-2.028	0.004
182	B	83	ASN	0	-0.044	-0.018	4.924	-0.273	-0.109	-0.001	-0.007	-0.156	0.000
183	B	84	ILE	0	-0.010	-0.012	2.211	-3.410	-0.715	2.396	-0.980	-4.111	0.000
184	B	85	ILE	0	-0.026	0.007	5.319	0.558	0.754	-0.001	-0.006	-0.189	0.000
185	B	86	GLY	0	0.147	0.047	4.807	-0.754	-0.754	0.000	0.000	0.000	0.000
186	B	87	ARG	1	0.858	0.946	5.616	4.967	4.967	0.000	0.000	0.000	0.000
187	B	88	ASN	0	0.017	0.055	6.117	-0.184	-0.184	0.000	0.000	0.000	0.000
188	B	89	LEU	0	-0.033	-0.014	8.174	0.583	0.583	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.014	0.005	7.943	0.445	0.445	0.000	0.000	0.000	0.000
190	B	91	THR	0	0.030	0.010	11.669	0.296	0.296	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.112	-0.048	12.773	0.294	0.294	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.106	-0.029	13.298	0.165	0.165	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.021	0.017	16.356	0.056	0.056	0.000	0.000	0.000	0.000
194	B	95	ALA	0	0.001	-0.004	13.329	0.029	0.029	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.056	-0.039	15.360	0.048	0.048	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.017	-0.004	9.400	-0.017	-0.017	0.000	0.000	0.000	0.000
197	B	98	ASN	0	-0.023	-0.038	13.962	0.024	0.024	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.875	-0.906	13.866	-1.339	-1.339	0.000	0.000	0.000	0.000

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