FMO DATABASE

FMODB ID: KRM43

Calculation Name: 1BVE-AB-NMR60-Model19

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	-2278947.640409
FMO2-HF: Nuclear repulsion	2202470.184642
FMO2-HF: Total energy	-76477.455768
FMO2-MP2: Total energy	-76703.204217

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.
-162.071	-214.262	258.382	-75.988	-130.202	0.034

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.
-162.071	-214.262	258.382	-75.988	-130.202	-0.034

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 : -0.034 / q_NPA : -0.099

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	0.833	0.894	18.072	1.509	1.509	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.065	0.061	17.522	-0.117	-0.117	0.000	0.000	0.000	0.000
3	A	3	VAL	0	-0.006	0.002	13.545	0.078	0.078	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.040	0.011	14.775	-0.166	-0.166	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.066	-0.030	13.846	-0.092	-0.092	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.041	0.016	14.051	-0.034	-0.034	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.014	0.003	11.184	0.137	0.137	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.863	0.917	6.498	1.768	1.768	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.034	0.028	8.154	0.552	0.552	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.005	-0.003	8.406	-0.500	-0.500	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.002	-0.003	11.652	0.378	0.378	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.018	-0.022	13.692	-0.090	-0.090	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.020	0.010	11.478	0.067	0.067	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.916	0.955	15.419	0.907	0.907	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.054	0.030	11.031	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.016	-0.001	15.338	0.064	0.064	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.048	-0.011	17.604	0.052	0.052	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.030	0.010	17.085	0.031	0.031	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.041	-0.032	17.437	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.920	0.982	12.214	0.808	0.808	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.909	-0.945	10.672	-1.359	-1.359	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.015	-0.015	9.344	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.034	-0.010	3.608	0.075	0.740	0.014	-0.088	-0.592	0.000
24	A	24	LEU	0	-0.007	-0.021	5.892	-2.159	-2.159	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.682	-0.779	1.346	-72.584	-120.241	92.004	-35.454	-8.893	-0.142
26	A	26	THR	0	-0.047	-0.051	4.380	0.948	1.186	-0.001	-0.029	-0.209	0.000
27	A	27	GLY	0	0.039	0.039	2.844	2.194	2.992	0.120	-0.306	-0.611	0.001
28	A	28	ALA	0	-0.090	-0.028	2.072	3.530	-0.602	14.346	-3.830	-6.383	0.005
29	A	29	ASP	-1	-0.873	-0.967	2.188	-3.294	-2.773	3.213	-1.167	-2.567	0.016
30	A	30	ASP	-1	-0.860	-0.978	2.725	-3.277	-1.702	0.323	-0.636	-1.262	0.007
31	A	31	THR	0	-0.083	-0.019	3.568	-3.465	-2.812	0.016	-0.299	-0.370	-0.002
32	A	32	VAL	0	-0.009	-0.006	3.001	0.119	1.326	0.095	-0.237	-1.065	0.000
33	A	33	LEU	0	0.016	-0.007	4.715	-0.519	-0.440	-0.001	-0.009	-0.069	0.000
34	A	34	GLU	-1	-0.864	-0.951	7.266	-0.265	-0.265	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.884	-0.967	8.311	0.217	0.217	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.009	0.012	11.524	-0.190	-0.190	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.001	-0.003	14.657	0.129	0.129	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.005	0.012	13.116	-0.082	-0.082	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.010	0.017	16.432	0.048	0.048	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.027	0.000	18.242	0.041	0.041	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.907	0.943	18.150	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.028	0.041	13.239	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.929	0.959	12.719	-0.309	-0.309	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.009	0.004	11.592	0.039	0.039	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.966	1.001	5.211	-1.762	-1.762	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.016	-0.030	8.103	-0.122	-0.122	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.019	0.020	2.604	-3.718	-0.894	1.004	-0.951	-2.877	0.011
48	A	48	GLY	0	0.053	0.004	4.175	0.301	0.676	0.000	-0.067	-0.309	0.000
49	A	49	GLY	0	-0.016	-0.004	2.092	-4.920	-3.105	4.865	-3.241	-3.439	0.016
50	A	50	ILE	0	-0.040	-0.017	1.889	-8.461	-19.580	33.053	-3.745	-18.190	0.033
51	A	51	GLY	0	0.029	-0.008	3.936	0.613	1.428	0.006	-0.161	-0.660	0.001
52	A	52	GLY	0	0.007	0.013	6.199	-2.078	-2.078	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.021	-0.005	6.237	1.377	1.377	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.006	0.042	5.728	-0.571	-0.571	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.939	0.946	8.537	-1.410	-1.410	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.027	0.008	5.346	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.839	0.921	8.569	-0.328	-0.328	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.054	-0.027	7.926	0.171	0.171	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.012	-0.005	9.860	0.025	0.025	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.835	-0.913	11.594	0.082	0.082	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.059	-0.045	13.476	-0.052	-0.052	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.014	0.006	12.770	0.040	0.040	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.037	-0.037	14.362	-0.105	-0.105	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.035	0.021	10.958	0.027	0.027	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.931	-0.979	14.789	-0.844	-0.844	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.031	0.023	12.511	-0.103	-0.103	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.047	-0.035	16.490	0.055	0.055	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.019	0.009	19.184	0.082	0.082	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.038	0.021	19.366	0.086	0.086	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.942	0.972	19.088	0.601	0.601	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.021	0.008	14.681	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.013	0.019	14.831	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.024	-0.012	11.418	-0.085	-0.085	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.022	-0.014	7.939	-0.048	-0.048	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.021	0.020	7.668	-0.076	-0.076	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.037	-0.027	3.820	0.224	0.528	0.004	-0.041	-0.266	0.000
77	A	77	VAL	0	0.001	0.029	7.205	-0.279	-0.279	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.037	0.001	9.218	0.254	0.254	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.053	-0.001	8.431	-0.303	-0.303	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.065	0.013	3.885	0.408	0.895	0.004	-0.121	-0.370	-0.001
81	A	81	PRO	0	0.035	0.011	1.999	-1.061	-1.341	3.370	-0.658	-2.432	-0.002
82	A	82	VAL	0	0.034	0.007	2.976	-3.018	-0.626	0.810	-0.659	-2.542	0.005
83	A	83	ASN	0	-0.055	-0.010	4.801	-0.338	-0.149	-0.001	-0.010	-0.178	0.000
84	A	84	ILE	0	-0.035	-0.028	2.234	-3.370	-0.848	1.909	-0.794	-3.637	-0.002
85	A	85	ILE	0	0.004	0.020	5.378	1.261	1.429	-0.001	-0.005	-0.162	0.000
86	A	86	GLY	0	0.104	0.031	4.755	-1.323	-1.245	-0.001	-0.015	-0.061	0.000
87	A	87	ARG	1	0.922	0.960	5.563	1.841	1.841	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.030	0.022	6.596	-0.346	-0.346	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.011	-0.005	8.503	0.155	0.155	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.063	-0.003	7.882	0.177	0.177	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.017	-0.009	11.601	0.208	0.208	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.043	-0.013	13.275	0.172	0.172	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.057	-0.023	14.016	0.105	0.105	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.024	0.020	16.283	0.048	0.048	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.005	-0.031	13.069	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.059	-0.051	14.775	0.128	0.128	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.022	0.017	8.898	-0.053	-0.053	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.002	-0.025	13.504	0.135	0.135	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.850	-0.898	13.701	-1.384	-1.384	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.825	0.901	17.691	1.320	1.320	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.063	0.056	17.185	-0.164	-0.164	0.000	0.000	0.000	0.000
102	B	3	VAL	0	-0.027	-0.011	13.743	0.107	0.107	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.050	0.033	14.183	-0.197	-0.197	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.022	-0.030	14.257	-0.110	-0.110	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.006	0.002	13.072	0.033	0.033	0.000	0.000	0.000	0.000
106	B	7	GLN	0	0.029	0.019	10.441	0.230	0.230	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.912	0.944	4.405	1.305	1.431	-0.001	-0.004	-0.121	0.000
108	B	9	PRO	0	0.028	0.041	8.245	0.472	0.472	0.000	0.000	0.000	0.000
109	B	10	LEU	0	0.017	-0.003	7.598	-0.399	-0.399	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.017	-0.011	11.215	0.188	0.188	0.000	0.000	0.000	0.000
111	B	12	THR	0	-0.011	-0.014	13.380	-0.018	-0.018	0.000	0.000	0.000	0.000
112	B	13	ILE	0	0.022	0.019	11.252	0.011	0.011	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.965	0.976	15.152	0.408	0.408	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.047	0.036	10.977	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.008	-0.006	15.231	0.083	0.083	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.025	-0.007	17.410	-0.019	-0.019	0.000	0.000	0.000	0.000
117	B	18	GLN	0	-0.045	-0.018	16.464	0.036	0.036	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.006	-0.011	16.840	-0.055	-0.055	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.898	0.960	10.966	0.009	0.009	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.903	-0.938	10.634	-0.899	-0.899	0.000	0.000	0.000	0.000
121	B	22	ALA	0	0.000	-0.007	8.997	0.080	0.080	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.048	-0.018	3.152	-0.619	0.417	0.105	-0.231	-0.910	0.001
123	B	24	LEU	0	-0.029	-0.022	5.969	-1.251	-1.251	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.681	-0.880	2.155	-36.682	-34.021	8.911	-4.577	-6.995	-0.054
125	B	26	THR	0	-0.054	-0.030	4.605	0.646	0.814	-0.001	-0.005	-0.163	0.000
126	B	27	GLY	0	0.033	0.017	2.643	1.544	2.305	0.310	-0.507	-0.563	-0.001
127	B	28	ALA	0	0.014	0.035	2.192	1.391	1.730	9.436	-2.573	-7.201	0.000
128	B	29	ASP	-1	-0.905	-0.965	2.175	-5.930	-3.137	1.392	-1.187	-2.998	0.014
129	B	30	ASP	-1	-0.910	-0.984	2.187	1.751	3.085	2.334	-1.105	-2.563	0.006
130	B	31	THR	0	-0.041	0.014	2.724	-6.597	-4.592	0.573	-1.128	-1.449	-0.016
131	B	32	VAL	0	-0.041	0.003	2.728	-0.352	1.574	0.333	-0.514	-1.746	0.002
132	B	33	LEU	0	0.002	-0.016	4.392	-0.652	-0.498	0.001	-0.024	-0.131	0.000
133	B	34	GLU	-1	-0.931	-0.978	7.259	0.834	0.834	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.985	-0.985	8.047	1.070	1.070	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.018	0.004	11.531	-0.123	-0.123	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.038	-0.023	14.320	0.084	0.084	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.056	0.006	11.693	-0.081	-0.081	0.000	0.000	0.000	0.000
138	B	39	PRO	0	-0.001	0.004	15.822	0.029	0.029	0.000	0.000	0.000	0.000
139	B	40	GLY	0	-0.029	-0.020	18.043	0.002	0.002	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.942	0.953	16.723	-0.290	-0.290	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.039	0.039	12.631	0.029	0.029	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.913	0.958	11.889	-0.783	-0.783	0.000	0.000	0.000	0.000
143	B	44	PRO	0	-0.002	0.006	10.841	0.175	0.175	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.925	0.983	5.847	-3.044	-3.044	0.000	0.000	0.000	0.000
145	B	46	MET	0	-0.015	-0.026	8.000	-0.120	-0.120	0.000	0.000	0.000	0.000
146	B	47	ILE	0	0.002	0.024	2.413	-3.665	-1.736	4.136	-1.213	-4.852	0.015
147	B	48	GLY	0	0.040	-0.009	4.019	-0.039	0.400	0.001	-0.084	-0.356	0.000
148	B	49	GLY	0	-0.008	-0.007	2.035	-4.585	-5.055	12.636	-6.334	-5.831	0.016
149	B	50	ILE	0	-0.003	0.006	2.013	-3.786	-22.227	37.877	0.900	-20.336	0.036
150	B	51	GLY	0	0.011	-0.016	3.974	0.115	0.801	0.009	-0.147	-0.549	0.001
151	B	52	GLY	0	-0.001	0.010	6.369	-1.502	-1.502	0.000	0.000	0.000	0.000
152	B	53	PHE	0	0.004	-0.006	6.068	1.789	1.789	0.000	0.000	0.000	0.000
153	B	54	ILE	0	0.005	0.056	5.406	-0.625	-0.625	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.934	0.954	7.952	-2.120	-2.120	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.001	-0.009	5.011	0.030	0.030	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.913	0.965	8.193	-1.462	-1.462	0.000	0.000	0.000	0.000
157	B	58	GLN	0	0.013	-0.002	7.821	0.180	0.180	0.000	0.000	0.000	0.000
158	B	59	TYR	0	0.038	0.023	9.409	-0.061	-0.061	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.834	-0.931	11.138	0.661	0.661	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.066	-0.043	12.494	-0.008	-0.008	0.000	0.000	0.000	0.000
161	B	62	ILE	0	-0.016	-0.008	12.152	0.017	0.017	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.045	-0.031	14.063	-0.092	-0.092	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.005	-0.003	10.409	0.040	0.040	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.960	-0.984	14.325	-0.622	-0.622	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.083	0.033	12.021	-0.047	-0.047	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.051	-0.016	16.081	-0.016	-0.016	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.008	0.010	18.701	0.038	0.038	0.000	0.000	0.000	0.000
168	B	69	HIS	0	0.021	0.013	18.964	0.073	0.073	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.931	0.957	18.465	0.355	0.355	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.060	0.041	14.652	-0.024	-0.024	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.010	0.011	14.825	0.066	0.066	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.020	-0.002	11.039	-0.124	-0.124	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.016	-0.008	7.586	-0.056	-0.056	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.019	0.019	7.219	-0.068	-0.068	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.011	-0.023	3.135	0.003	0.490	0.036	-0.077	-0.445	0.000
176	B	77	VAL	0	0.019	0.002	6.504	-0.228	-0.228	0.000	0.000	0.000	0.000
177	B	78	GLY	0	-0.008	-0.010	8.846	0.230	0.230	0.000	0.000	0.000	0.000
178	B	79	PRO	0	0.036	0.039	8.706	-0.268	-0.268	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.064	-0.001	3.419	0.209	1.061	0.020	-0.302	-0.571	-0.002
180	B	81	PRO	0	0.038	0.017	1.963	-1.082	-1.658	3.896	-0.725	-2.595	0.002
181	B	82	VAL	0	0.055	0.009	2.648	-2.980	-0.809	1.677	-0.845	-3.004	0.006
182	B	83	ASN	0	-0.037	-0.031	4.408	-0.310	-0.135	0.000	-0.012	-0.162	0.000
183	B	84	ILE	0	0.040	0.030	2.046	2.073	-5.856	19.551	-2.704	-8.918	-0.006
184	B	85	ILE	0	-0.013	0.002	5.155	0.263	0.476	-0.001	-0.009	-0.203	0.000
185	B	86	GLY	0	0.145	0.032	3.816	-1.625	-1.395	0.001	-0.048	-0.183	0.000
186	B	87	ARG	1	0.870	0.910	4.725	6.843	7.066	-0.001	-0.010	-0.213	0.000
187	B	88	ASN	0	0.021	0.053	5.689	-0.216	-0.216	0.000	0.000	0.000	0.000
188	B	89	LEU	0	-0.034	-0.014	7.541	0.219	0.219	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.016	0.036	7.809	0.256	0.256	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.011	-0.031	10.692	0.276	0.276	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.087	-0.031	12.353	0.174	0.174	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.067	-0.018	12.583	0.100	0.100	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.041	0.027	15.261	0.064	0.064	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.016	-0.031	12.515	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.075	-0.047	14.477	0.025	0.025	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.004	-0.003	9.425	0.004	0.004	0.000	0.000	0.000	0.000
197	B	98	ASN	0	0.029	-0.004	13.713	0.032	0.032	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.866	-0.897	13.179	-1.515	-1.515	0.000	0.000	0.000	0.000

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