FMO DATABASE

FMODB ID: MMJYZ

Calculation Name: 1BVE-AB-NMR60-Model6

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	-2278202.277553
FMO2-HF: Nuclear repulsion	2201724.970425
FMO2-HF: Total energy	-76477.307128
FMO2-MP2: Total energy	-76703.030138

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.
-169.598	-219.650	256.196	-84.486	-121.661	0.050

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.
-169.598	-219.65	256.196	-84.486	-121.661	-0.05

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 : -0.051 / q_NPA : -0.153

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	0.828	0.899	17.027	1.509	1.509	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.054	0.053	17.131	-0.114	-0.114	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.009	0.002	13.857	0.066	0.066	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.013	-0.014	15.445	-0.171	-0.171	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.041	0.031	11.110	-0.109	-0.109	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.010	0.000	11.719	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.016	-0.036	11.204	0.078	0.078	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.930	0.966	6.566	0.900	0.900	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.030	0.029	8.583	0.388	0.388	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.015	-0.004	8.563	-0.388	-0.388	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.040	-0.020	11.368	0.247	0.247	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.015	0.002	13.795	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.025	0.005	11.502	0.070	0.070	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.953	0.964	15.082	0.659	0.659	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.067	0.032	11.096	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.006	-0.031	15.188	0.082	0.082	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.023	0.004	17.228	0.046	0.046	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.069	-0.036	16.757	0.102	0.102	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.011	-0.019	17.146	-0.069	-0.069	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.967	0.991	12.484	0.280	0.280	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.862	-0.931	11.651	-1.106	-1.106	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.012	-0.025	9.358	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.012	0.002	3.544	0.201	0.935	0.015	-0.092	-0.657	0.000
24	A	24	LEU	0	-0.023	-0.014	5.701	-2.154	-2.154	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.701	-0.759	1.348	-71.499	-133.652	115.211	-44.499	-8.560	-0.157
26	A	26	THR	0	-0.066	-0.056	4.393	0.586	0.871	-0.001	-0.045	-0.239	0.000
27	A	27	GLY	0	0.077	0.032	2.880	1.488	2.438	0.187	-0.422	-0.714	0.002
28	A	28	ALA	0	-0.091	-0.017	2.083	-0.103	1.906	6.121	-2.569	-5.561	0.000
29	A	29	ASP	-1	-0.924	-0.985	2.375	-3.716	-1.541	0.310	-0.788	-1.698	0.004
30	A	30	ASP	-1	-0.911	-0.962	2.791	0.470	2.641	0.530	-0.951	-1.750	0.009
31	A	31	THR	0	-0.108	-0.091	3.269	-4.835	-3.699	0.071	-0.574	-0.632	-0.005
32	A	32	VAL	0	-0.042	-0.002	2.721	-0.110	1.651	0.517	-0.436	-1.842	0.000
33	A	33	LEU	0	0.022	-0.010	4.229	-0.678	-0.544	0.002	-0.037	-0.100	0.000
34	A	34	GLU	-1	-0.898	-0.956	7.702	0.522	0.522	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.905	-0.966	8.887	0.813	0.813	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.081	-0.029	11.845	-0.135	-0.135	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.001	0.008	14.438	0.123	0.123	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.048	0.030	12.063	-0.123	-0.123	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.017	0.027	15.463	0.031	0.031	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.048	0.026	17.318	0.069	0.069	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.876	0.926	17.553	-0.296	-0.296	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.034	0.033	12.663	0.019	0.019	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.952	0.975	12.486	-0.729	-0.729	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.031	0.023	11.543	0.126	0.126	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.953	0.980	6.826	-2.331	-2.331	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.001	-0.029	7.832	-0.185	-0.185	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.015	0.024	2.300	-4.298	-1.394	3.100	-1.443	-4.561	0.017
48	A	48	GLY	0	0.067	-0.015	4.001	-0.006	0.474	0.002	-0.093	-0.389	0.000
49	A	49	GLY	0	0.007	-0.010	1.998	-4.938	-4.227	9.528	-5.322	-4.916	0.019
50	A	50	ILE	0	-0.010	0.007	1.984	-4.567	-20.065	34.349	0.033	-18.884	0.035
51	A	51	GLY	0	0.011	-0.014	4.049	-0.096	0.566	0.007	-0.156	-0.513	0.001
52	A	52	GLY	0	0.018	0.013	6.340	-1.941	-1.941	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.001	0.029	5.832	1.848	1.848	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.053	0.021	5.752	-0.744	-0.744	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.929	0.960	8.096	-2.925	-2.925	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.016	-0.007	5.140	0.019	0.019	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.858	0.928	8.175	-1.089	-1.089	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.006	-0.003	8.051	-0.118	-0.118	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.010	-0.015	9.001	-0.133	-0.133	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.860	-0.943	10.709	0.481	0.481	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.052	-0.031	12.932	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.002	0.003	12.266	0.034	0.034	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.040	-0.044	14.126	-0.114	-0.114	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.021	0.014	10.528	0.036	0.036	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.931	-0.962	14.341	-0.789	-0.789	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.049	0.028	11.700	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.021	-0.011	15.879	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.002	0.016	18.325	0.067	0.067	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.020	-0.005	18.610	0.121	0.121	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.934	0.948	17.971	0.441	0.441	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.049	0.021	14.606	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.002	0.016	14.797	0.019	0.019	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.015	-0.004	11.322	-0.120	-0.120	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.029	-0.024	7.999	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.012	0.015	7.446	-0.108	-0.108	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.022	-0.018	3.022	-0.270	0.386	0.064	-0.120	-0.600	0.000
77	A	77	VAL	0	0.026	0.026	6.155	-0.348	-0.348	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.018	-0.003	8.569	0.302	0.302	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.031	0.006	9.215	-0.321	-0.321	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.053	0.009	3.946	0.944	1.297	0.001	-0.053	-0.301	0.000
81	A	81	PRO	0	0.035	0.013	1.942	-1.012	-1.278	2.609	-0.571	-1.771	-0.001
82	A	82	VAL	0	0.042	0.013	3.172	-2.666	-0.407	0.458	-0.580	-2.138	0.006
83	A	83	ASN	0	-0.041	-0.002	5.064	-0.318	-0.120	-0.001	-0.007	-0.190	0.000
84	A	84	ILE	0	-0.038	-0.026	2.086	-3.800	-1.056	3.173	-1.287	-4.629	-0.002
85	A	85	ILE	0	0.004	0.019	4.893	1.348	1.577	-0.001	-0.009	-0.220	0.000
86	A	86	GLY	0	0.176	0.048	4.426	-1.420	-1.334	-0.001	-0.014	-0.071	0.000
87	A	87	ARG	1	0.954	0.964	5.335	3.820	3.943	-0.001	-0.003	-0.120	0.000
88	A	88	ASN	0	0.013	0.077	6.207	-0.233	-0.233	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.008	7.976	0.326	0.326	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.034	0.019	7.882	0.160	0.160	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.040	-0.020	11.240	0.272	0.272	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.060	-0.018	12.832	0.264	0.264	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.059	-0.010	12.176	0.097	0.097	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.022	0.018	15.596	0.049	0.049	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.005	0.006	12.319	0.022	0.022	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.085	-0.067	14.110	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.051	0.020	9.386	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.022	-0.014	13.970	0.064	0.064	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.834	-0.877	14.010	-1.312	-1.312	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.785	0.883	18.786	1.249	1.249	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.036	0.048	18.236	-0.058	-0.058	0.000	0.000	0.000	0.000
102	B	3	VAL	0	0.009	0.018	13.468	0.089	0.089	0.000	0.000	0.000	0.000
103	B	4	THR	0	-0.029	-0.020	14.768	-0.155	-0.155	0.000	0.000	0.000	0.000
104	B	5	LEU	0	0.079	0.035	10.416	-0.055	-0.055	0.000	0.000	0.000	0.000
105	B	6	TRP	0	-0.028	-0.013	12.696	-0.036	-0.036	0.000	0.000	0.000	0.000
106	B	7	GLN	0	-0.081	-0.039	12.944	0.203	0.203	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.971	0.978	8.004	1.152	1.152	0.000	0.000	0.000	0.000
108	B	9	PRO	0	0.061	0.041	9.009	0.419	0.419	0.000	0.000	0.000	0.000
109	B	10	LEU	0	0.007	-0.006	8.221	-0.248	-0.248	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.032	-0.019	11.678	0.218	0.218	0.000	0.000	0.000	0.000
111	B	12	THR	0	-0.007	-0.017	13.998	-0.025	-0.025	0.000	0.000	0.000	0.000
112	B	13	ILE	0	0.007	0.017	12.106	0.017	0.017	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.954	0.971	15.611	0.700	0.700	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.042	0.031	11.497	-0.018	-0.018	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.039	-0.003	15.897	0.085	0.085	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.043	-0.011	18.571	0.058	0.058	0.000	0.000	0.000	0.000
117	B	18	GLN	0	-0.050	-0.025	17.599	0.090	0.090	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.012	-0.022	17.479	-0.071	-0.071	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.899	0.976	12.240	0.619	0.619	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.885	-0.943	10.729	-0.840	-0.840	0.000	0.000	0.000	0.000
121	B	22	ALA	0	-0.035	-0.005	9.544	0.067	0.067	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.003	0.004	3.365	-0.238	0.423	0.036	-0.115	-0.583	0.000
123	B	24	LEU	0	-0.034	-0.024	6.298	-0.852	-0.852	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.676	-0.855	2.309	-32.991	-28.569	8.229	-5.310	-7.341	-0.069
125	B	26	THR	0	-0.098	-0.062	4.778	0.803	0.965	-0.001	-0.006	-0.155	0.000
126	B	27	GLY	0	0.024	0.028	2.390	0.655	1.756	0.719	-0.977	-0.842	-0.004
127	B	28	ALA	0	-0.014	0.013	2.136	3.755	0.808	13.426	-3.319	-7.159	0.001
128	B	29	ASP	-1	-0.854	-0.943	2.095	-6.231	-6.556	4.692	-1.420	-2.947	0.016
129	B	30	ASP	-1	-0.921	-0.999	2.289	-9.844	-7.466	1.615	-1.617	-2.377	0.008
130	B	31	THR	0	-0.066	-0.025	3.501	-0.755	-0.002	0.027	-0.318	-0.463	-0.002
131	B	32	VAL	0	0.027	0.004	3.039	-0.590	0.709	0.093	-0.288	-1.105	0.001
132	B	33	LEU	0	-0.003	-0.033	4.692	-0.135	-0.047	-0.001	-0.008	-0.079	0.000
133	B	34	GLU	-1	-0.873	-0.931	7.260	0.960	0.960	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.970	-1.005	8.569	0.493	0.493	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.044	-0.020	11.924	-0.134	-0.134	0.000	0.000	0.000	0.000
136	B	37	SER	0	0.018	0.014	14.969	0.065	0.065	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.057	0.019	13.885	-0.091	-0.091	0.000	0.000	0.000	0.000
138	B	39	PRO	0	-0.008	0.012	17.457	0.062	0.062	0.000	0.000	0.000	0.000
139	B	40	GLY	0	-0.037	-0.025	19.093	0.004	0.004	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.945	0.957	17.950	0.072	0.072	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.062	0.041	13.518	-0.015	-0.015	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.941	0.967	11.699	0.383	0.383	0.000	0.000	0.000	0.000
143	B	44	PRO	0	-0.013	0.005	11.046	-0.054	-0.054	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.910	0.971	6.475	0.336	0.336	0.000	0.000	0.000	0.000
145	B	46	MET	0	-0.010	-0.019	8.353	-0.028	-0.028	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.001	0.027	2.839	-3.914	-1.126	0.584	-0.938	-2.435	0.010
147	B	48	GLY	0	0.042	0.008	4.483	0.336	0.599	-0.001	-0.041	-0.221	0.000
148	B	49	GLY	0	-0.011	0.006	2.170	-3.920	-2.309	4.792	-2.997	-3.406	0.017
149	B	50	ILE	0	-0.017	0.000	1.983	-7.335	-20.855	37.308	-4.186	-19.601	0.037
150	B	51	GLY	0	0.020	-0.012	3.908	0.262	1.001	0.008	-0.135	-0.611	0.001
151	B	52	GLY	0	-0.005	-0.001	6.102	-2.386	-2.386	0.000	0.000	0.000	0.000
152	B	53	PHE	0	-0.010	-0.021	6.096	1.658	1.658	0.000	0.000	0.000	0.000
153	B	54	ILE	0	-0.011	0.047	5.945	-0.812	-0.812	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.934	0.953	8.472	-1.577	-1.577	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.030	0.009	5.361	0.006	0.006	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.885	0.937	8.715	-0.720	-0.720	0.000	0.000	0.000	0.000
157	B	58	GLN	0	0.051	0.015	7.795	0.102	0.102	0.000	0.000	0.000	0.000
158	B	59	TYR	0	0.012	-0.001	9.798	0.167	0.167	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.797	-0.853	10.521	-1.180	-1.180	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.033	-0.024	12.624	0.125	0.125	0.000	0.000	0.000	0.000
161	B	62	ILE	0	0.022	-0.002	12.827	0.129	0.129	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.077	-0.041	14.406	-0.096	-0.096	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.023	0.008	11.040	0.080	0.080	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.947	-0.983	14.921	-0.790	-0.790	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.051	0.034	12.266	-0.015	-0.015	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.060	-0.016	16.361	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.009	0.014	19.229	0.065	0.065	0.000	0.000	0.000	0.000
168	B	69	HIS	0	0.022	0.015	18.939	0.086	0.086	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.948	0.953	18.399	0.549	0.549	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.051	0.028	14.719	-0.012	-0.012	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.025	0.006	14.692	-0.017	-0.017	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.030	0.010	11.283	-0.069	-0.069	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.098	-0.092	7.343	0.252	0.252	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.004	0.013	7.440	-0.418	-0.418	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.048	-0.022	4.060	-0.011	0.222	0.001	-0.025	-0.208	0.000
176	B	77	VAL	0	-0.025	0.020	7.519	0.050	0.050	0.000	0.000	0.000	0.000
177	B	78	GLY	0	0.001	-0.017	9.500	0.088	0.088	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.021	0.018	8.733	-0.238	-0.238	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.098	-0.034	3.934	0.618	1.036	0.003	-0.096	-0.325	0.000
180	B	81	PRO	0	0.071	0.044	2.022	-1.163	-1.120	2.708	-0.554	-2.197	-0.002
181	B	82	VAL	0	0.032	0.009	2.970	-3.414	-0.957	1.003	-0.750	-2.711	0.006
182	B	83	ASN	0	-0.040	-0.028	4.746	0.154	0.314	0.000	-0.011	-0.150	0.000
183	B	84	ILE	0	-0.012	-0.008	2.083	-3.109	-1.062	4.707	-1.315	-5.439	0.002
184	B	85	ILE	0	-0.002	0.010	5.148	0.209	0.362	-0.001	-0.006	-0.146	0.000
185	B	86	GLY	0	0.119	0.039	4.623	-0.675	-0.554	-0.001	-0.016	-0.104	0.000
186	B	87	ARG	1	0.905	0.963	5.503	1.978	1.978	0.000	0.000	0.000	0.000
187	B	88	ASN	0	-0.035	0.032	6.322	-0.058	-0.058	0.000	0.000	0.000	0.000
188	B	89	LEU	0	0.005	-0.006	7.994	0.289	0.289	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.030	0.000	8.456	0.208	0.208	0.000	0.000	0.000	0.000
190	B	91	THR	0	0.018	-0.004	10.865	0.190	0.190	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.087	-0.033	12.733	0.235	0.235	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.054	-0.023	13.892	0.120	0.120	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.036	0.024	16.098	0.064	0.064	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.027	-0.031	13.590	0.019	0.019	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.060	-0.048	15.509	0.054	0.054	0.000	0.000	0.000	0.000
196	B	97	LEU	0	0.006	-0.012	10.074	-0.202	-0.202	0.000	0.000	0.000	0.000
197	B	98	ASN	0	-0.029	-0.023	14.454	0.049	0.049	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.823	-0.900	13.700	-1.641	-1.641	0.000	0.000	0.000	0.000

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