FMO DATABASE

FMODB ID: V2JL1

Calculation Name: 1BVE-AB-NMR60-Model15

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	-2285453.210315
FMO2-HF: Nuclear repulsion	2208975.63472
FMO2-HF: Total energy	-76477.575595
FMO2-MP2: Total energy	-76703.419805

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.
-128.511	-250.722	386.791	-126.915	-137.664	0.035

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.
-128.511	-250.722	386.791	-126.915	-137.664	-0.035

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 : -0.161

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	0.905	18.013	0.897	0.897	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.048	0.051	18.054	-0.091	-0.091	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.001	0.008	14.424	0.051	0.051	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.038	0.010	15.881	-0.107	-0.107	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.017	0.002	16.820	0.052	0.052	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.022	-0.013	14.430	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.026	-0.011	12.226	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.927	0.945	7.859	1.261	1.261	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.004	0.021	8.830	0.186	0.186	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.032	-0.001	8.411	-0.203	-0.203	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.043	-0.021	11.427	0.169	0.169	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.009	-0.007	13.607	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.015	0.022	11.628	0.052	0.052	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.960	0.969	14.942	0.463	0.463	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.024	0.019	10.845	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.026	0.009	15.241	0.054	0.054	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.057	-0.024	17.245	0.029	0.029	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.021	0.004	17.014	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.039	-0.028	17.407	-0.059	-0.059	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.907	0.977	10.940	0.324	0.324	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.904	-0.945	11.490	-0.742	-0.742	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.008	0.002	9.377	-0.064	-0.064	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.026	0.004	3.551	-0.711	0.142	0.020	-0.141	-0.732	0.000
24	A	24	LEU	0	-0.002	-0.020	5.829	-1.132	-1.132	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.642	-0.715	1.343	-40.576	-98.020	107.247	-43.659	-6.144	-0.112
26	A	26	THR	0	-0.040	-0.030	4.246	-0.376	0.053	-0.001	-0.088	-0.340	0.000
27	A	27	GLY	0	-0.012	-0.020	2.267	-1.501	-0.479	1.598	-1.429	-1.191	-0.007
28	A	28	ALA	0	-0.019	0.015	2.167	1.589	-2.973	15.996	-2.861	-8.573	0.001
29	A	29	ASP	-1	-0.763	-0.889	2.654	-5.200	-3.137	0.193	-0.444	-1.812	-0.002
30	A	30	ASP	-1	-0.869	-0.958	2.509	1.180	3.312	1.340	-1.105	-2.367	0.003
31	A	31	THR	0	-0.091	-0.053	2.972	-5.203	-3.493	0.254	-0.920	-1.044	-0.011
32	A	32	VAL	0	-0.045	-0.006	2.503	-0.177	1.729	0.561	-0.553	-1.915	0.001
33	A	33	LEU	0	-0.029	-0.022	4.185	-0.554	-0.390	0.002	-0.038	-0.128	0.000
34	A	34	GLU	-1	-0.963	-0.983	7.854	0.684	0.684	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.958	-0.993	8.779	0.754	0.754	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.030	0.002	12.125	-0.109	-0.109	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.022	-0.009	14.974	0.097	0.097	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.036	0.007	12.461	-0.076	-0.076	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.033	0.033	15.655	0.028	0.028	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.031	0.018	17.162	0.062	0.062	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.918	0.951	17.751	-0.324	-0.324	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.044	0.043	12.618	0.033	0.033	0.000	0.000	0.000	0.000
43	A	43	LYS	1	1.011	0.989	12.290	-1.062	-1.062	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.014	0.026	11.073	0.173	0.173	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.788	0.893	6.382	-2.161	-2.161	0.000	0.000	0.000	0.000
46	A	46	MET	0	0.011	-0.016	7.978	-0.184	-0.184	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.012	0.026	2.416	-3.303	-1.157	3.410	-1.093	-4.464	0.013
48	A	48	GLY	0	0.067	-0.001	4.249	-0.120	0.267	0.000	-0.072	-0.316	0.000
49	A	49	GLY	0	-0.023	-0.014	1.990	-4.496	-3.678	8.321	-4.721	-4.418	0.017
50	A	50	ILE	0	-0.031	-0.010	1.863	-4.849	-21.797	41.202	-3.015	-21.240	0.031
51	A	51	GLY	0	0.060	-0.005	3.747	0.386	1.463	0.015	-0.170	-0.922	0.001
52	A	52	GLY	0	-0.027	-0.003	6.192	-2.058	-2.058	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.003	0.014	6.146	1.469	1.469	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.011	0.031	5.626	-0.709	-0.709	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.965	0.978	8.232	-2.529	-2.529	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.036	0.017	5.395	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.875	0.939	8.448	-0.766	-0.766	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.056	-0.051	7.229	0.180	0.180	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.012	-0.026	8.996	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.805	-0.910	10.386	0.412	0.412	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.047	-0.026	12.061	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.001	0.001	12.324	0.035	0.035	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.021	-0.040	13.811	-0.099	-0.099	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.026	0.000	10.356	0.030	0.030	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.997	-0.999	14.251	-0.611	-0.611	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.082	0.045	11.786	-0.059	-0.059	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.039	-0.026	15.819	0.026	0.026	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.037	0.028	18.247	0.052	0.052	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.022	-0.004	18.776	0.086	0.086	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.918	0.943	17.987	0.334	0.334	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.078	0.046	14.570	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.015	0.022	14.698	0.018	0.018	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.018	0.006	10.942	-0.068	-0.068	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.039	-0.013	7.358	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.018	0.015	7.008	-0.253	-0.253	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.038	-0.022	2.705	-0.247	0.421	0.187	-0.124	-0.731	0.000
77	A	77	VAL	0	0.033	0.027	6.229	-0.271	-0.271	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.001	-0.021	8.844	0.256	0.256	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.013	0.028	8.755	-0.279	-0.279	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.082	-0.012	3.817	0.578	1.007	0.003	-0.077	-0.355	0.000
81	A	81	PRO	0	0.077	0.033	1.959	-0.881	-1.296	3.282	-0.710	-2.157	-0.001
82	A	82	VAL	0	0.088	0.028	3.465	-1.993	-0.439	0.130	-0.361	-1.322	0.003
83	A	83	ASN	0	-0.028	-0.038	5.364	-0.268	-0.119	-0.001	-0.006	-0.142	0.000
84	A	84	ILE	0	0.032	0.025	2.482	-4.228	-0.847	5.045	-2.182	-6.244	-0.001
85	A	85	ILE	0	-0.010	0.004	5.168	0.009	0.266	-0.001	-0.008	-0.248	0.000
86	A	86	GLY	0	0.111	0.030	4.359	-0.478	-0.388	-0.001	-0.020	-0.069	0.000
87	A	87	ARG	1	0.889	0.932	5.270	3.043	3.157	-0.001	-0.002	-0.111	0.000
88	A	88	ASN	0	0.050	0.073	5.809	-0.262	-0.262	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.002	-0.005	7.816	0.363	0.363	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.043	-0.003	8.410	0.237	0.237	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.035	-0.016	11.019	0.205	0.205	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.077	-0.025	12.744	0.219	0.219	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.048	-0.012	13.273	0.073	0.073	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.054	0.033	15.291	0.044	0.044	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.027	-0.032	12.792	0.026	0.026	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.080	-0.041	14.069	-0.058	-0.058	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.015	-0.018	9.347	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.019	-0.021	13.770	0.087	0.087	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.816	-0.898	12.163	-1.038	-1.038	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.797	0.888	17.597	0.945	0.945	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.085	0.063	17.302	-0.086	-0.086	0.000	0.000	0.000	0.000
102	B	3	VAL	0	-0.003	0.003	12.701	0.042	0.042	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.041	0.016	14.249	-0.111	-0.111	0.000	0.000	0.000	0.000
104	B	5	LEU	0	0.008	-0.016	12.931	-0.102	-0.102	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.011	0.005	12.786	-0.027	-0.027	0.000	0.000	0.000	0.000
106	B	7	GLN	0	0.019	0.026	9.082	-0.063	-0.063	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.879	0.920	3.830	1.121	1.613	0.012	-0.099	-0.404	-0.001
108	B	9	PRO	0	-0.004	0.015	7.210	0.343	0.343	0.000	0.000	0.000	0.000
109	B	10	LEU	0	-0.015	-0.014	7.211	-0.157	-0.157	0.000	0.000	0.000	0.000
110	B	11	VAL	0	0.000	0.001	10.408	0.158	0.158	0.000	0.000	0.000	0.000
111	B	12	THR	0	-0.006	-0.006	13.147	0.024	0.024	0.000	0.000	0.000	0.000
112	B	13	ILE	0	-0.012	0.004	11.762	0.001	0.001	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.935	0.952	14.978	0.618	0.618	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.038	0.010	11.394	-0.025	-0.025	0.000	0.000	0.000	0.000
115	B	16	GLY	0	-0.017	0.002	15.877	0.080	0.080	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.018	-0.008	18.530	0.056	0.056	0.000	0.000	0.000	0.000
117	B	18	GLN	0	0.034	0.011	17.666	0.066	0.066	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.029	-0.024	17.535	-0.073	-0.073	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.915	0.986	12.393	0.578	0.578	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.859	-0.945	10.188	-0.402	-0.402	0.000	0.000	0.000	0.000
121	B	22	ALA	0	0.034	-0.040	9.635	-0.037	-0.037	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.045	0.019	3.175	-1.414	-0.062	0.093	-0.283	-1.162	0.000
123	B	24	LEU	0	0.003	-0.013	6.046	-0.984	-0.984	0.000	0.000	0.000	0.000
124	B	25	ASH	0	-0.050	0.007	1.341	-21.393	-75.375	103.556	-42.092	-7.482	-0.020
125	B	26	THR	0	-0.013	-0.037	4.411	-0.068	0.201	-0.001	-0.029	-0.239	0.000
126	B	27	GLY	0	0.031	0.008	2.863	-0.684	0.143	0.194	-0.473	-0.548	-0.001
127	B	28	ALA	0	-0.048	-0.007	2.081	0.225	-3.997	15.222	-3.860	-7.140	0.004
128	B	29	ASP	-1	-0.825	-0.926	2.851	-5.767	-3.546	0.360	-0.749	-1.832	0.008
129	B	30	ASP	-1	-0.893	-0.994	1.902	-10.914	-9.135	4.152	-2.645	-3.286	-0.008
130	B	31	THR	0	-0.086	-0.035	2.937	-0.787	0.387	0.280	-0.395	-1.058	-0.011
131	B	32	VAL	0	-0.052	-0.001	2.819	-0.871	0.945	0.334	-0.471	-1.679	0.001
132	B	33	LEU	0	-0.006	-0.017	4.335	-0.182	-0.050	0.001	-0.029	-0.104	0.000
133	B	34	GLU	-1	-0.927	-0.974	7.718	0.425	0.425	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.948	-0.992	8.716	0.246	0.246	0.000	0.000	0.000	0.000
135	B	36	MET	0	0.027	0.019	12.175	-0.128	-0.128	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.020	-0.001	15.010	0.066	0.066	0.000	0.000	0.000	0.000
137	B	38	LEU	0	-0.009	-0.006	12.193	-0.080	-0.080	0.000	0.000	0.000	0.000
138	B	39	PRO	0	0.038	0.018	16.542	0.077	0.077	0.000	0.000	0.000	0.000
139	B	40	GLY	0	-0.042	-0.037	18.098	-0.005	-0.005	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.943	0.965	17.267	0.177	0.177	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.035	0.050	13.030	-0.057	-0.057	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.935	0.949	12.701	0.251	0.251	0.000	0.000	0.000	0.000
143	B	44	PRO	0	0.001	0.012	11.672	-0.071	-0.071	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.903	0.987	5.645	0.407	0.407	0.000	0.000	0.000	0.000
145	B	46	MET	0	0.011	-0.029	7.984	-0.117	-0.117	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.013	0.014	2.330	-3.771	-1.435	3.457	-1.270	-4.523	0.016
147	B	48	GLY	0	0.057	-0.008	3.899	0.186	0.641	0.002	-0.096	-0.361	0.000
148	B	49	GLY	0	-0.017	-0.013	1.989	-4.766	-4.365	10.185	-5.564	-5.021	0.016
149	B	50	ILE	0	-0.021	0.002	1.991	-3.538	-20.934	38.997	-1.069	-20.532	0.031
150	B	51	GLY	0	-0.001	-0.021	3.820	0.228	0.950	0.011	-0.100	-0.633	0.001
151	B	52	GLY	0	0.012	0.013	6.128	-2.011	-2.011	0.000	0.000	0.000	0.000
152	B	53	PHE	0	0.009	0.023	5.928	1.693	1.693	0.000	0.000	0.000	0.000
153	B	54	ILE	0	-0.014	0.041	5.624	-0.633	-0.633	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.944	0.966	7.705	-2.286	-2.286	0.000	0.000	0.000	0.000
155	B	56	VAL	0	-0.003	-0.001	5.689	0.015	0.015	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.919	0.956	8.954	-0.192	-0.192	0.000	0.000	0.000	0.000
157	B	58	GLN	0	-0.064	-0.061	8.134	0.018	0.018	0.000	0.000	0.000	0.000
158	B	59	TYR	0	0.029	0.010	9.082	0.235	0.235	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.794	-0.872	10.007	-1.420	-1.420	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.029	-0.025	11.651	0.099	0.099	0.000	0.000	0.000	0.000
161	B	62	ILE	0	0.030	0.002	12.263	0.171	0.171	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.067	-0.030	13.467	-0.117	-0.117	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.015	0.008	10.496	0.116	0.116	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.962	-0.983	14.204	-0.702	-0.702	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.053	0.012	11.655	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.074	-0.032	15.392	0.012	0.012	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.027	0.025	18.434	0.062	0.062	0.000	0.000	0.000	0.000
168	B	69	HIS	0	0.043	0.028	17.812	0.041	0.041	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.930	0.950	17.175	0.528	0.528	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.055	0.033	13.376	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.031	0.013	13.424	-0.063	-0.063	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.054	0.015	9.949	-0.057	-0.057	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.028	-0.025	6.515	0.312	0.312	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.007	0.005	6.579	-0.821	-0.821	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.078	-0.036	3.025	0.478	1.076	0.049	-0.121	-0.526	0.000
176	B	77	VAL	0	0.044	0.032	6.383	0.127	0.127	0.000	0.000	0.000	0.000
177	B	78	GLY	0	-0.011	-0.030	9.154	0.126	0.126	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.025	0.016	8.931	-0.187	-0.187	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.063	0.004	4.356	0.726	0.995	0.000	-0.020	-0.248	0.000
180	B	81	PRO	0	0.049	0.028	1.911	-0.804	-1.294	2.951	-0.556	-1.905	-0.003
181	B	82	VAL	0	0.053	0.003	2.247	1.432	-3.118	11.394	-1.770	-5.074	-0.005
182	B	83	ASN	0	-0.006	0.018	4.990	-0.410	-0.264	-0.001	-0.010	-0.135	0.000
183	B	84	ILE	0	-0.002	0.009	2.209	-2.542	-1.523	6.744	-1.379	-6.384	0.001
184	B	85	ILE	0	0.022	0.011	5.017	-0.655	-0.436	-0.001	-0.008	-0.211	0.000
185	B	86	GLY	0	0.087	0.018	4.167	-0.034	0.076	0.000	-0.025	-0.084	0.000
186	B	87	ARG	1	0.929	0.989	5.039	2.555	2.667	-0.001	-0.003	-0.108	0.000
187	B	88	ASN	0	0.002	0.050	5.725	-0.076	-0.076	0.000	0.000	0.000	0.000
188	B	89	LEU	0	0.022	-0.002	7.455	0.448	0.448	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.028	0.009	8.250	0.368	0.368	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.068	-0.034	10.678	0.268	0.268	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.070	-0.026	11.716	0.279	0.279	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.026	-0.013	13.186	0.118	0.118	0.000	0.000	0.000	0.000
193	B	94	GLY	0	-0.001	0.016	15.514	0.080	0.080	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.003	-0.017	13.535	0.050	0.050	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.031	-0.037	15.533	0.051	0.051	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.022	0.006	9.990	-0.026	-0.026	0.000	0.000	0.000	0.000
197	B	98	ASN	0	0.033	-0.013	14.345	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.853	-0.897	13.715	-0.931	-0.931	0.000	0.000	0.000	0.000

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