FMO DATABASE

FMODB ID: Z218N

Calculation Name: 1BVE-AB-NMR60-Model1

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	-2276709.513968
FMO2-HF: Nuclear repulsion	2200232.124992
FMO2-HF: Total energy	-76477.388976
FMO2-MP2: Total energy	-76703.068468

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.
-155.712	-215.853	263.415	-78.141	-125.135	0.027

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.
-155.712	-215.853	263.415	-78.141	-125.135	-0.027

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 : -0.024 / q_NPA : -0.111

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	0.840	0.902	17.813	1.184	1.184	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.040	0.051	17.802	-0.101	-0.101	0.000	0.000	0.000	0.000
3	A	3	VAL	0	-0.016	-0.003	14.664	0.096	0.096	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.053	0.017	15.813	-0.161	-0.161	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.028	-0.002	17.120	0.072	0.072	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.019	-0.011	13.324	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.015	0.000	11.413	0.057	0.057	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.895	0.954	7.335	1.077	1.077	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.031	0.038	8.823	0.355	0.355	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.008	-0.006	7.334	-0.326	-0.326	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.021	-0.017	11.148	0.247	0.247	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.024	-0.013	13.395	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.069	0.029	12.541	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.920	0.957	15.462	0.507	0.507	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.058	0.025	11.539	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.021	-0.006	15.797	0.065	0.065	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.045	-0.020	18.177	0.035	0.035	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.003	0.005	16.888	0.041	0.041	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.012	-0.026	16.563	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.909	0.980	11.199	0.205	0.205	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.906	-0.948	9.697	-0.734	-0.734	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.017	-0.007	9.222	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.027	-0.004	3.232	-0.866	0.526	0.188	-0.343	-1.237	0.001
24	A	24	LEU	0	-0.014	-0.019	6.043	-1.649	-1.649	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.708	-0.847	1.687	-45.995	-61.141	36.102	-11.295	-9.660	-0.099
26	A	26	THR	0	-0.055	-0.032	4.201	1.327	1.548	-0.001	-0.014	-0.206	0.000
27	A	27	GLY	0	0.087	0.045	2.568	1.624	2.630	0.566	-0.770	-0.803	0.000
28	A	28	ALA	0	-0.091	-0.023	2.196	1.641	0.912	10.172	-2.955	-6.488	0.006
29	A	29	ASP	-1	-0.861	-0.956	2.100	-2.255	-1.905	3.546	-1.246	-2.650	0.014
30	A	30	ASP	-1	-0.901	-0.989	2.841	-1.626	-0.119	0.207	-0.581	-1.133	0.006
31	A	31	THR	0	-0.063	-0.020	3.702	-3.087	-2.552	0.008	-0.218	-0.325	-0.001
32	A	32	VAL	0	-0.037	-0.011	3.093	0.090	1.181	0.065	-0.200	-0.956	0.000
33	A	33	LEU	0	0.029	0.001	4.886	-0.493	-0.404	-0.001	-0.008	-0.080	0.000
34	A	34	GLU	-1	-0.884	-0.952	6.318	0.388	0.388	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.965	-0.989	8.133	0.889	0.889	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.032	-0.013	11.531	-0.166	-0.166	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.015	0.003	14.566	0.087	0.087	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.010	-0.002	13.338	-0.079	-0.079	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.006	0.009	16.107	0.025	0.025	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.003	-0.002	17.791	0.042	0.042	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.943	0.953	17.695	-0.245	-0.245	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.026	0.039	13.090	0.025	0.025	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.988	0.981	12.400	-0.859	-0.859	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.029	0.004	11.072	0.120	0.120	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.945	0.988	4.871	-3.397	-3.397	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.020	-0.027	8.135	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.022	0.006	2.148	-3.701	-1.072	1.853	-1.171	-3.311	0.011
48	A	48	GLY	0	0.072	-0.007	4.399	0.121	0.460	0.000	-0.049	-0.288	0.000
49	A	49	GLY	0	-0.026	-0.007	2.053	-4.599	-3.481	6.731	-3.948	-3.901	0.019
50	A	50	ILE	0	-0.018	0.001	2.014	-7.307	-19.638	33.719	-2.450	-18.937	0.041
51	A	51	GLY	0	0.008	-0.005	4.026	-0.034	0.659	0.009	-0.165	-0.537	0.001
52	A	52	GLY	0	0.009	0.004	6.249	-2.104	-2.104	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.009	0.019	6.178	1.664	1.664	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.022	0.057	5.678	-0.605	-0.605	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.911	0.950	8.317	-1.878	-1.878	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.029	0.008	5.320	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.897	0.944	8.615	-1.009	-1.009	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.006	-0.003	8.129	-0.212	-0.212	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.009	0.009	9.211	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.797	-0.920	11.191	0.628	0.628	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.077	-0.054	13.368	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.024	-0.009	11.992	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.076	-0.051	14.709	-0.074	-0.074	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.014	0.009	10.995	0.031	0.031	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.950	-0.975	14.907	-0.732	-0.732	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.070	0.031	12.388	-0.083	-0.083	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.016	-0.005	16.360	0.017	0.017	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.051	0.038	18.357	0.067	0.067	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.077	-0.047	18.030	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.939	0.960	18.430	0.307	0.307	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.075	0.047	15.068	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.014	0.025	15.470	0.047	0.047	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.034	0.009	11.597	-0.080	-0.080	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.027	-0.020	8.213	-0.085	-0.085	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.028	0.017	7.732	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.022	-0.017	3.771	0.115	0.408	0.003	-0.037	-0.259	0.000
77	A	77	VAL	0	0.046	0.032	7.414	-0.169	-0.169	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.017	-0.028	9.291	0.206	0.206	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.011	0.023	8.574	-0.278	-0.278	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.084	-0.004	3.677	0.463	1.087	0.010	-0.199	-0.435	-0.001
81	A	81	PRO	0	0.035	0.013	1.981	-0.948	-1.653	4.180	-0.733	-2.742	0.000
82	A	82	VAL	0	0.073	0.025	2.865	-3.238	-0.829	1.130	-0.762	-2.777	0.004
83	A	83	ASN	0	-0.021	-0.016	4.653	-0.246	-0.079	0.000	-0.012	-0.155	0.000
84	A	84	ILE	0	-0.022	-0.018	2.116	-3.173	-1.156	4.212	-1.197	-5.032	0.000
85	A	85	ILE	0	-0.008	0.026	5.333	1.206	1.351	-0.001	-0.005	-0.139	0.000
86	A	86	GLY	0	0.091	0.020	4.860	-1.144	-1.144	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.870	0.913	5.714	3.834	3.834	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.005	0.053	6.695	-0.366	-0.366	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.013	-0.015	8.691	0.103	0.103	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.024	0.017	8.292	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.002	-0.025	11.412	0.166	0.166	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.085	-0.020	13.291	0.103	0.103	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.098	-0.036	13.295	0.063	0.063	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.044	0.028	16.590	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.001	-0.039	13.262	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.049	-0.025	15.241	0.096	0.096	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.025	-0.015	9.490	-0.094	-0.094	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.000	-0.016	14.056	0.064	0.064	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.865	-0.917	12.160	-1.379	-1.379	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.837	0.903	16.718	1.272	1.272	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.069	0.052	17.425	-0.114	-0.114	0.000	0.000	0.000	0.000
102	B	3	VAL	0	-0.020	-0.003	12.324	0.088	0.088	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.024	0.011	15.134	-0.126	-0.126	0.000	0.000	0.000	0.000
104	B	5	LEU	0	0.065	0.019	12.553	-0.171	-0.171	0.000	0.000	0.000	0.000
105	B	6	TRP	0	-0.041	-0.008	12.088	0.080	0.080	0.000	0.000	0.000	0.000
106	B	7	GLN	0	0.028	0.008	12.289	0.177	0.177	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.911	0.958	7.895	0.210	0.210	0.000	0.000	0.000	0.000
108	B	9	PRO	0	0.039	0.031	8.760	0.306	0.306	0.000	0.000	0.000	0.000
109	B	10	LEU	0	-0.012	-0.016	7.988	-0.314	-0.314	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.007	-0.015	11.512	0.216	0.216	0.000	0.000	0.000	0.000
111	B	12	THR	0	0.018	0.007	13.503	-0.055	-0.055	0.000	0.000	0.000	0.000
112	B	13	ILE	0	-0.020	0.001	11.298	0.030	0.030	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.959	0.974	15.394	0.685	0.685	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.039	0.031	11.249	-0.036	-0.036	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.012	-0.004	15.463	0.084	0.084	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.085	-0.041	17.797	0.060	0.060	0.000	0.000	0.000	0.000
117	B	18	GLN	0	0.027	0.021	16.505	0.070	0.070	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.019	-0.019	16.931	-0.082	-0.082	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.878	0.949	10.354	0.443	0.443	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.896	-0.941	10.222	-0.878	-0.878	0.000	0.000	0.000	0.000
121	B	22	ALA	0	-0.031	-0.024	9.287	-0.023	-0.023	0.000	0.000	0.000	0.000
122	B	23	LEU	0	0.017	0.003	3.477	-0.278	0.467	0.026	-0.116	-0.655	0.000
123	B	24	LEU	0	-0.041	-0.018	5.915	-1.390	-1.390	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.683	-0.808	1.414	-46.384	-95.146	87.405	-30.365	-8.278	-0.120
125	B	26	THR	0	-0.075	-0.058	4.282	0.680	0.916	-0.001	-0.039	-0.197	0.000
126	B	27	GLY	0	0.014	0.020	2.425	0.893	1.929	0.768	-0.747	-1.058	0.003
127	B	28	ALA	0	-0.007	0.012	2.142	4.630	0.714	15.207	-3.704	-7.587	0.003
128	B	29	ASP	-1	-0.829	-0.928	2.102	-6.319	-6.507	4.427	-1.249	-2.991	0.015
129	B	30	ASP	-1	-0.946	-1.005	2.486	-9.231	-6.760	0.759	-1.263	-1.967	0.007
130	B	31	THR	0	-0.026	-0.029	3.900	-0.552	-0.155	0.005	-0.110	-0.293	-0.001
131	B	32	VAL	0	-0.036	0.007	3.060	-0.476	0.849	0.109	-0.274	-1.160	0.001
132	B	33	LEU	0	-0.005	-0.022	4.735	-0.282	-0.196	-0.001	-0.009	-0.077	0.000
133	B	34	GLU	-1	-0.905	-0.964	6.989	0.467	0.467	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.900	-0.961	8.041	0.538	0.538	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.027	-0.011	11.333	-0.101	-0.101	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.023	-0.008	14.402	0.028	0.028	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.011	0.009	12.988	-0.069	-0.069	0.000	0.000	0.000	0.000
138	B	39	PRO	0	0.003	0.019	16.818	0.027	0.027	0.000	0.000	0.000	0.000
139	B	40	GLY	0	0.061	0.015	17.789	-0.065	-0.065	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.935	0.956	16.963	0.461	0.461	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.036	0.026	12.730	-0.045	-0.045	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.940	0.968	11.607	0.539	0.539	0.000	0.000	0.000	0.000
143	B	44	PRO	0	0.020	0.023	10.879	-0.072	-0.072	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.913	0.971	5.511	0.716	0.716	0.000	0.000	0.000	0.000
145	B	46	MET	0	0.015	-0.035	8.288	0.039	0.039	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.052	0.009	2.484	-4.009	-1.140	0.986	-1.068	-2.787	0.010
147	B	48	GLY	0	0.060	0.005	4.341	0.409	0.720	0.000	-0.053	-0.258	0.000
148	B	49	GLY	0	-0.002	0.008	2.098	-4.572	-2.795	4.933	-3.300	-3.411	0.019
149	B	50	ILE	0	-0.001	0.006	1.959	-7.296	-19.653	33.776	-3.511	-17.907	0.032
150	B	51	GLY	0	-0.010	-0.028	4.036	0.383	1.044	0.008	-0.145	-0.523	0.001
151	B	52	GLY	0	0.005	0.001	5.990	-2.248	-2.248	0.000	0.000	0.000	0.000
152	B	53	PHE	0	0.012	-0.002	5.867	1.737	1.737	0.000	0.000	0.000	0.000
153	B	54	ILE	0	0.000	0.043	5.750	-0.736	-0.736	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.933	0.974	8.503	-1.395	-1.395	0.000	0.000	0.000	0.000
155	B	56	VAL	0	-0.013	-0.018	5.273	0.031	0.031	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.897	0.938	8.495	-0.220	-0.220	0.000	0.000	0.000	0.000
157	B	58	GLN	0	-0.019	-0.018	8.141	-0.397	-0.397	0.000	0.000	0.000	0.000
158	B	59	TYR	0	0.018	0.018	9.255	0.191	0.191	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.877	-0.947	11.114	-1.186	-1.186	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.065	-0.040	12.735	0.130	0.130	0.000	0.000	0.000	0.000
161	B	62	ILE	0	0.005	0.007	12.745	0.132	0.132	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.051	-0.041	14.337	-0.101	-0.101	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.053	0.014	10.972	0.070	0.070	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.954	-0.968	14.842	-0.806	-0.806	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.048	0.020	12.264	-0.023	-0.023	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.030	-0.025	16.259	0.012	0.012	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.033	0.031	18.379	0.075	0.075	0.000	0.000	0.000	0.000
168	B	69	HIS	0	-0.045	-0.018	18.905	0.074	0.074	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.945	0.966	18.324	0.633	0.633	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.061	0.026	14.714	-0.008	-0.008	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.034	-0.003	14.714	-0.031	-0.031	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.040	0.009	11.333	-0.077	-0.077	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.046	-0.022	7.941	0.206	0.206	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.040	0.015	7.508	-0.425	-0.425	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.013	-0.013	3.520	0.140	0.549	0.014	-0.071	-0.352	0.000
176	B	77	VAL	0	-0.005	0.013	6.914	0.109	0.109	0.000	0.000	0.000	0.000
177	B	78	GLY	0	0.014	0.001	8.862	0.135	0.135	0.000	0.000	0.000	0.000
178	B	79	PRO	0	0.009	0.025	8.484	-0.229	-0.229	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.063	-0.009	3.424	-0.042	1.003	0.039	-0.397	-0.687	-0.003
180	B	81	PRO	0	0.044	0.019	1.983	-0.900	-1.753	4.462	-0.814	-2.795	-0.002
181	B	82	VAL	0	0.045	0.012	2.795	-3.802	-1.064	2.527	-1.094	-4.172	0.006
182	B	83	ASN	0	-0.023	-0.003	4.454	-0.351	-0.104	0.000	-0.014	-0.233	0.000
183	B	84	ILE	0	-0.015	-0.014	2.009	-2.842	-1.170	5.269	-1.433	-5.508	0.000
184	B	85	ILE	0	-0.008	0.006	5.207	0.293	0.489	-0.001	-0.007	-0.188	0.000
185	B	86	GLY	0	0.111	0.046	4.992	-0.538	-0.538	0.000	0.000	0.000	0.000
186	B	87	ARG	1	0.932	0.949	5.934	2.276	2.276	0.000	0.000	0.000	0.000
187	B	88	ASN	0	-0.032	0.032	6.410	-0.039	-0.039	0.000	0.000	0.000	0.000
188	B	89	LEU	0	-0.018	-0.020	8.151	0.332	0.332	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.023	0.007	8.216	0.278	0.278	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.055	-0.027	10.995	0.238	0.238	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.060	-0.015	12.789	0.273	0.273	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.054	-0.020	13.427	0.124	0.124	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.001	0.013	16.098	0.075	0.075	0.000	0.000	0.000	0.000
194	B	95	ALA	0	0.009	-0.009	13.493	0.043	0.043	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.053	-0.045	15.533	0.100	0.100	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.024	0.011	9.867	-0.035	-0.035	0.000	0.000	0.000	0.000
197	B	98	ASN	0	0.017	-0.017	14.177	0.021	0.021	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.876	-0.893	13.202	-1.186	-1.186	0.000	0.000	0.000	0.000

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