FMO DATABASE

FMODB ID: 2K8VR

Calculation Name: 1BVE-AB-NMR60-Model24

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	-2273608.088814
FMO2-HF: Nuclear repulsion	2197130.517699
FMO2-HF: Total energy	-76477.571115
FMO2-MP2: Total energy	-76703.222926

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.
-156.977	-179.687	195.725	-60.461	-112.552	0.008

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.
-156.977	-179.687	195.725	-60.461	-112.552	-0.008

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 : -0.009 / q_NPA : -0.081

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	0.808	0.886	17.350	1.247	1.247	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.014	0.037	17.434	-0.120	-0.120	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.025	0.016	13.205	0.098	0.098	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.034	0.011	14.616	-0.197	-0.197	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.005	-0.004	12.435	-0.162	-0.162	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.024	0.009	12.011	-0.255	-0.255	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.027	-0.002	9.403	0.077	0.077	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.962	0.967	3.753	0.802	1.006	0.000	-0.017	-0.187	0.000
9	A	9	PRO	0	-0.012	0.002	8.023	0.594	0.594	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.009	-0.010	7.706	-0.187	-0.187	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.036	-0.011	11.112	0.129	0.129	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.049	0.019	13.790	0.051	0.051	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.022	-0.003	11.209	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.937	0.970	15.307	0.447	0.447	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.045	0.022	12.530	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.033	-0.011	15.752	0.056	0.056	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.054	-0.023	17.887	0.034	0.034	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.018	0.004	17.548	0.053	0.053	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.022	-0.013	17.605	-0.069	-0.069	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.904	0.974	12.765	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.870	-0.939	10.800	-0.630	-0.630	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.033	-0.018	9.381	0.070	0.070	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.039	-0.015	3.276	-0.678	0.361	0.079	-0.228	-0.890	0.001
24	A	24	LEU	0	-0.030	-0.021	6.177	-1.165	-1.165	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.701	-0.885	2.435	-33.410	-28.041	4.353	-3.869	-5.852	-0.042
26	A	26	THR	0	-0.067	-0.047	4.577	0.538	0.707	-0.001	-0.005	-0.163	0.000
27	A	27	GLY	0	0.000	0.005	2.514	1.244	2.192	0.459	-0.685	-0.721	-0.001
28	A	28	ALA	0	-0.016	0.017	2.069	1.642	-0.634	12.999	-3.768	-6.954	0.000
29	A	29	ASP	-1	-0.928	-0.991	2.276	-7.232	-5.211	2.269	-1.413	-2.877	0.016
30	A	30	ASP	-1	-0.899	-0.983	2.431	-4.035	-2.268	1.054	-0.996	-1.824	0.013
31	A	31	THR	0	-0.071	-0.030	3.425	-3.518	-2.644	0.036	-0.401	-0.508	-0.003
32	A	32	VAL	0	-0.015	-0.001	2.942	-0.360	1.086	0.177	-0.334	-1.290	0.001
33	A	33	LEU	0	0.013	-0.016	4.534	-0.453	-0.362	0.000	-0.014	-0.077	0.000
34	A	34	GLU	-1	-0.950	-0.977	8.014	0.888	0.888	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.927	-0.983	8.944	1.027	1.027	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.028	0.023	12.214	-0.105	-0.105	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.038	-0.024	15.243	0.058	0.058	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.016	0.008	12.384	-0.071	-0.071	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.028	0.013	16.635	0.035	0.035	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.023	-0.025	18.040	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.968	0.971	17.099	-0.122	-0.122	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.005	0.026	12.629	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.933	0.959	12.283	-0.325	-0.325	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.021	0.014	11.095	0.073	0.073	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.917	0.970	6.013	-1.043	-1.043	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.046	-0.029	8.148	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.005	0.021	2.757	-3.609	-0.862	0.799	-0.920	-2.626	0.011
48	A	48	GLY	0	0.066	-0.007	4.356	0.699	1.023	0.000	-0.054	-0.271	0.000
49	A	49	GLY	0	-0.019	-0.004	2.072	-4.812	-3.660	6.696	-3.858	-3.989	0.019
50	A	50	ILE	0	-0.014	0.001	2.019	-5.116	-20.464	38.112	-2.816	-19.948	0.031
51	A	51	GLY	0	0.006	-0.004	3.933	0.243	1.012	0.009	-0.158	-0.620	0.001
52	A	52	GLY	0	0.000	-0.005	6.145	-2.132	-2.132	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.003	0.022	6.151	1.402	1.402	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.003	0.044	5.811	-0.515	-0.515	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.950	0.967	8.122	-1.748	-1.748	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.040	0.016	5.256	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.922	0.966	8.540	-0.898	-0.898	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.055	-0.030	7.923	0.129	0.129	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.018	0.014	9.504	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.806	-0.903	11.255	0.302	0.302	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.039	-0.031	12.807	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.001	0.004	12.448	0.015	0.015	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.042	-0.033	14.013	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.052	0.005	10.714	0.038	0.038	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.946	-0.980	14.487	-0.584	-0.584	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.064	0.028	11.869	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.051	-0.016	15.765	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.026	0.019	18.613	0.035	0.035	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.007	-0.002	18.490	0.068	0.068	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.910	0.951	18.190	0.399	0.399	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.064	0.041	14.518	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.013	0.006	14.823	0.074	0.074	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.023	-0.004	10.856	-0.092	-0.092	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.031	-0.017	8.063	-0.060	-0.060	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.014	0.014	7.291	0.066	0.066	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.029	-0.028	3.402	-0.214	0.234	0.022	-0.078	-0.391	0.000
77	A	77	VAL	0	-0.016	0.013	6.811	-0.158	-0.158	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.020	-0.034	9.313	0.071	0.071	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.033	0.051	9.120	-0.148	-0.148	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.082	-0.018	4.405	0.679	0.922	0.000	-0.018	-0.225	0.000
81	A	81	PRO	0	0.032	0.009	2.137	-1.311	-0.793	1.262	-0.357	-1.423	0.000
82	A	82	VAL	0	0.054	0.011	3.247	-2.265	-0.350	0.279	-0.500	-1.695	0.005
83	A	83	ASN	0	-0.049	-0.015	5.189	-0.437	-0.281	-0.001	-0.006	-0.150	0.000
84	A	84	ILE	0	0.006	-0.006	2.244	-2.897	-0.213	2.459	-0.958	-4.185	-0.002
85	A	85	ILE	0	0.017	0.026	5.068	0.618	0.773	-0.001	-0.005	-0.149	0.000
86	A	86	GLY	0	0.126	0.045	4.562	-1.118	-0.987	-0.001	-0.018	-0.113	0.000
87	A	87	ARG	1	0.915	0.950	5.432	2.709	2.709	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.012	0.044	6.315	-0.337	-0.337	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.015	0.002	8.173	0.107	0.107	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.031	0.006	8.308	0.025	0.025	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.053	-0.028	11.348	0.120	0.120	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.052	-0.018	12.694	0.193	0.193	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.045	-0.015	13.471	0.074	0.074	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.015	0.019	15.812	0.034	0.034	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.005	-0.027	13.367	0.010	0.010	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.090	-0.069	15.357	0.065	0.065	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.004	0.026	9.855	0.027	0.027	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.004	-0.025	14.367	0.064	0.064	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.849	-0.894	14.672	-1.534	-1.534	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.825	0.907	18.543	1.504	1.504	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.044	0.044	18.173	-0.128	-0.128	0.000	0.000	0.000	0.000
102	B	3	VAL	0	-0.007	0.003	14.129	0.065	0.065	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.050	0.020	15.096	-0.200	-0.200	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.018	-0.017	15.341	-0.115	-0.115	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.020	0.005	14.416	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	7	GLN	0	0.006	0.007	12.099	0.164	0.164	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.937	0.961	8.092	1.975	1.975	0.000	0.000	0.000	0.000
108	B	9	PRO	0	0.012	0.029	8.970	0.412	0.412	0.000	0.000	0.000	0.000
109	B	10	LEU	0	-0.003	-0.002	8.225	-0.469	-0.469	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.020	-0.001	11.523	0.391	0.391	0.000	0.000	0.000	0.000
111	B	12	THR	0	0.024	0.011	13.733	-0.066	-0.066	0.000	0.000	0.000	0.000
112	B	13	ILE	0	-0.014	0.004	11.297	0.143	0.143	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.970	0.968	15.346	0.840	0.840	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.037	0.035	11.819	0.048	0.048	0.000	0.000	0.000	0.000
115	B	16	GLY	0	-0.009	-0.007	15.184	0.106	0.106	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.057	-0.024	17.719	0.075	0.075	0.000	0.000	0.000	0.000
117	B	18	GLN	0	0.007	-0.005	16.897	-0.052	-0.052	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.025	-0.026	17.062	-0.052	-0.052	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.880	0.968	11.805	0.906	0.906	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.874	-0.934	10.961	-1.688	-1.688	0.000	0.000	0.000	0.000
121	B	22	ALA	0	0.010	-0.013	9.351	-0.271	-0.271	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.038	-0.022	3.669	-0.284	0.448	0.013	-0.103	-0.643	0.000
123	B	24	LEU	0	-0.005	-0.014	6.205	-1.847	-1.847	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.710	-0.802	1.388	-67.370	-97.532	63.578	-25.794	-7.622	-0.123
125	B	26	THR	0	-0.071	-0.057	4.529	0.866	1.042	-0.001	-0.019	-0.157	0.000
126	B	27	GLY	0	0.031	0.028	2.544	1.209	2.090	0.417	-0.468	-0.829	0.003
127	B	28	ALA	0	-0.062	-0.012	2.040	2.873	1.893	9.389	-2.634	-5.775	0.002
128	B	29	ASP	-1	-0.793	-0.915	2.632	-4.454	-2.501	0.153	-0.672	-1.433	-0.004
129	B	30	ASP	-1	-0.886	-0.980	2.840	1.008	2.588	0.153	-0.608	-1.125	0.003
130	B	31	THR	0	-0.070	-0.030	3.484	-4.150	-3.323	0.027	-0.399	-0.455	-0.003
131	B	32	VAL	0	-0.017	0.000	2.986	0.478	1.756	0.146	-0.260	-1.165	0.000
132	B	33	LEU	0	-0.017	-0.042	4.755	-0.688	-0.603	0.000	-0.009	-0.076	0.000
133	B	34	GLU	-1	-0.948	-0.983	7.730	0.238	0.238	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.922	-0.957	8.971	0.813	0.813	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.048	-0.009	12.075	-0.147	-0.147	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.039	-0.021	15.161	0.139	0.139	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.010	-0.004	11.903	-0.070	-0.070	0.000	0.000	0.000	0.000
138	B	39	PRO	0	0.044	0.035	15.711	0.062	0.062	0.000	0.000	0.000	0.000
139	B	40	GLY	0	0.076	0.040	17.056	0.077	0.077	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.909	0.942	17.085	-0.106	-0.106	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.023	0.049	12.915	0.016	0.016	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.959	0.958	12.393	-0.582	-0.582	0.000	0.000	0.000	0.000
143	B	44	PRO	0	-0.024	0.011	11.408	0.121	0.121	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.927	0.984	5.325	-4.284	-4.284	0.000	0.000	0.000	0.000
145	B	46	MET	0	0.002	-0.030	7.974	-0.336	-0.336	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.030	0.017	2.416	-3.833	-0.822	1.459	-1.126	-3.344	0.012
147	B	48	GLY	0	0.042	0.006	3.964	-0.561	-0.040	0.003	-0.099	-0.424	0.000
148	B	49	GLY	0	-0.006	-0.011	1.988	-3.539	-3.557	10.604	-5.543	-5.043	0.017
149	B	50	ILE	0	-0.004	0.010	1.995	-4.108	-20.289	34.902	0.658	-19.380	0.031
150	B	51	GLY	0	0.009	-0.020	4.012	-0.299	0.369	0.011	-0.164	-0.515	0.001
151	B	52	GLY	0	-0.001	0.001	6.155	-2.059	-2.059	0.000	0.000	0.000	0.000
152	B	53	PHE	0	0.008	-0.011	5.903	1.777	1.777	0.000	0.000	0.000	0.000
153	B	54	ILE	0	-0.002	0.039	5.879	-0.873	-0.873	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.925	0.958	8.429	-1.849	-1.849	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.029	-0.001	5.331	-0.098	-0.098	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.928	0.960	8.415	-0.694	-0.694	0.000	0.000	0.000	0.000
157	B	58	GLN	0	0.042	0.012	6.881	0.373	0.373	0.000	0.000	0.000	0.000
158	B	59	TYR	0	-0.034	-0.050	9.103	-0.045	-0.045	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.856	-0.956	11.418	0.335	0.335	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.068	-0.042	12.707	-0.090	-0.090	0.000	0.000	0.000	0.000
161	B	62	ILE	0	-0.015	-0.007	12.477	0.042	0.042	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.042	-0.027	14.089	-0.122	-0.122	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.037	0.004	10.492	0.048	0.048	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.921	-0.948	14.406	-1.159	-1.159	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.070	0.040	12.364	-0.087	-0.087	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.024	-0.024	16.598	0.018	0.018	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.064	0.033	19.767	0.101	0.101	0.000	0.000	0.000	0.000
168	B	69	HIS	0	-0.092	-0.058	18.282	0.067	0.067	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.938	0.946	18.115	0.631	0.631	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.057	0.049	14.425	0.053	0.053	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.019	0.026	14.625	-0.030	-0.030	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.073	0.045	11.195	-0.012	-0.012	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.079	-0.038	7.846	0.038	0.038	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.018	0.023	7.361	-0.098	-0.098	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.023	-0.009	3.460	0.363	0.842	0.019	-0.082	-0.415	0.000
176	B	77	VAL	0	-0.005	0.001	6.580	-0.275	-0.275	0.000	0.000	0.000	0.000
177	B	78	GLY	0	0.013	-0.002	8.701	0.340	0.340	0.000	0.000	0.000	0.000
178	B	79	PRO	0	0.010	0.035	9.079	-0.328	-0.328	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.092	-0.022	3.947	0.757	1.109	0.001	-0.054	-0.299	0.000
180	B	81	PRO	0	0.064	0.037	2.049	-1.165	-0.937	1.941	-0.474	-1.695	-0.001
181	B	82	VAL	0	0.053	0.013	3.411	-2.175	-0.561	0.148	-0.392	-1.370	0.003
182	B	83	ASN	0	-0.052	-0.032	5.301	0.041	0.179	-0.001	-0.006	-0.130	0.000
183	B	84	ILE	0	0.014	0.011	2.494	-2.718	-0.227	1.704	-0.723	-3.473	0.001
184	B	85	ILE	0	-0.005	0.003	5.562	1.085	1.085	0.000	0.000	0.000	0.000
185	B	86	GLY	0	0.117	0.034	4.700	-1.221	-1.150	-0.001	-0.014	-0.056	0.000
186	B	87	ARG	1	0.884	0.924	5.509	4.172	4.172	0.000	0.000	0.000	0.000
187	B	88	ASN	0	-0.031	0.049	6.414	-0.270	-0.270	0.000	0.000	0.000	0.000
188	B	89	LEU	0	0.003	-0.008	8.427	0.463	0.463	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.028	0.003	8.304	0.363	0.363	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.001	-0.012	11.723	0.293	0.293	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.101	-0.061	12.919	0.180	0.180	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.044	-0.016	13.551	0.138	0.138	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.050	0.026	16.156	0.065	0.065	0.000	0.000	0.000	0.000
194	B	95	ALA	0	0.015	-0.003	12.939	0.021	0.021	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.108	-0.055	14.658	-0.018	-0.018	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.005	-0.011	9.272	-0.034	-0.034	0.000	0.000	0.000	0.000
197	B	98	ASN	0	0.046	0.003	13.726	0.094	0.094	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.827	-0.877	13.074	-1.344	-1.344	0.000	0.000	0.000	0.000

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