FMO DATABASE

FMODB ID: MMJQZ

Calculation Name: 1BVE-AB-NMR60-Model26

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	-2270994.159351
FMO2-HF: Nuclear repulsion	2194517.075942
FMO2-HF: Total energy	-76477.083409
FMO2-MP2: Total energy	-76702.78887

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.
-166.076	-167.931	177.112	-52.405	-122.850	-0.031

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.
-166.076	-167.931	177.112	-52.405	-122.85	0.031

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 : 0.029 / q_NPA : -0.054

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	0.839	0.909	18.664	1.138	1.138	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.039	0.042	18.267	-0.150	-0.150	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.000	0.006	14.237	0.096	0.096	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.018	0.013	14.973	-0.215	-0.215	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.009	-0.017	14.826	-0.125	-0.125	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.017	0.003	14.134	-0.037	-0.037	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.031	0.012	9.704	-0.117	-0.117	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.824	0.917	5.385	2.876	2.876	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.010	0.019	8.489	0.407	0.407	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.032	0.001	8.010	-0.242	-0.242	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.022	-0.023	11.487	0.151	0.151	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.010	0.002	13.456	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.004	0.009	11.439	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.973	0.969	15.128	0.399	0.399	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.029	0.042	11.510	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.000	-0.008	15.781	0.057	0.057	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.054	-0.019	18.033	0.028	0.028	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.009	-0.006	17.253	0.017	0.017	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.014	-0.012	17.041	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.949	0.986	11.755	-0.107	-0.107	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.882	-0.941	10.125	-0.657	-0.657	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.041	-0.019	9.309	0.144	0.144	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.000	-0.007	3.385	-0.570	0.160	0.031	-0.114	-0.646	0.000
24	A	24	LEU	0	-0.032	-0.021	6.174	-1.370	-1.370	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.708	-0.847	1.770	-51.737	-54.220	16.951	-7.268	-7.200	-0.075
26	A	26	THR	0	-0.080	-0.062	4.748	0.408	0.557	-0.001	-0.007	-0.141	0.000
27	A	27	GLY	0	0.033	0.026	2.891	1.544	2.262	0.121	-0.292	-0.547	0.002
28	A	28	ALA	0	-0.064	-0.008	2.138	3.165	0.887	11.883	-3.386	-6.220	0.001
29	A	29	ASP	-1	-0.890	-0.958	2.231	-3.218	-2.684	2.728	-0.917	-2.345	0.012
30	A	30	ASP	-1	-0.956	-0.998	2.631	-2.927	-1.199	0.448	-0.745	-1.431	0.009
31	A	31	THR	0	-0.082	-0.072	3.678	-2.899	-2.348	0.011	-0.218	-0.343	-0.001
32	A	32	VAL	0	-0.023	-0.005	3.014	-0.184	1.076	0.091	-0.258	-1.094	0.001
33	A	33	LEU	0	0.002	-0.023	4.714	-0.483	-0.393	-0.001	-0.010	-0.080	0.000
34	A	34	GLU	-1	-0.971	-0.998	6.989	1.211	1.211	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.912	-0.978	8.120	0.794	0.794	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.025	0.015	11.556	-0.158	-0.158	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.017	-0.006	14.510	0.057	0.057	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.028	0.016	13.580	-0.091	-0.091	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.021	-0.008	17.586	0.027	0.027	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.018	-0.017	19.271	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.948	0.969	17.748	-0.249	-0.249	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.016	0.032	13.140	0.040	0.040	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.979	0.982	12.928	-0.686	-0.686	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.015	0.001	12.132	0.095	0.095	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.947	0.976	6.581	-1.561	-1.561	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.009	-0.008	8.383	-0.101	-0.101	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.007	0.020	2.883	-3.691	-0.951	0.763	-0.896	-2.607	0.010
48	A	48	GLY	0	0.053	-0.009	4.601	0.509	0.760	-0.001	-0.035	-0.214	0.000
49	A	49	GLY	0	-0.009	0.004	2.216	-4.660	-2.649	3.197	-2.381	-2.826	0.015
50	A	50	ILE	0	-0.019	-0.004	2.004	-9.703	-20.183	34.205	-5.049	-18.676	0.039
51	A	51	GLY	0	0.017	-0.006	3.988	0.466	1.201	0.006	-0.151	-0.589	0.001
52	A	52	GLY	0	0.018	0.014	6.251	-2.340	-2.340	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.038	0.007	6.384	1.447	1.447	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.022	0.053	5.731	-0.593	-0.593	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.938	0.946	8.498	-2.092	-2.092	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.012	-0.003	6.208	0.091	0.091	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.850	0.923	9.288	-1.295	-1.295	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.043	-0.023	8.318	0.133	0.133	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.042	0.025	9.555	-0.101	-0.101	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.808	-0.907	11.134	0.546	0.546	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.050	-0.043	13.267	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.011	-0.010	12.809	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.055	-0.034	14.308	-0.073	-0.073	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.039	0.001	10.661	0.028	0.028	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.955	-0.971	14.627	-0.518	-0.518	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.081	0.032	12.090	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.047	-0.017	16.089	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.029	0.016	18.883	0.041	0.041	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.036	-0.015	18.993	0.080	0.080	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.926	0.951	18.386	0.280	0.280	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.062	0.040	14.876	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.026	0.007	15.104	0.044	0.044	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.046	0.003	11.337	-0.091	-0.091	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.027	-0.016	7.929	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.018	0.013	7.618	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.030	-0.015	3.576	-0.120	0.254	0.012	-0.057	-0.329	0.000
77	A	77	VAL	0	0.025	0.025	7.118	-0.082	-0.082	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.012	-0.021	9.481	0.104	0.104	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.034	0.010	8.527	-0.280	-0.280	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.062	0.016	3.648	0.436	1.172	0.017	-0.251	-0.501	-0.001
81	A	81	PRO	0	0.046	0.017	1.968	-1.098	-1.818	4.140	-0.732	-2.689	0.000
82	A	82	VAL	0	0.042	0.011	2.801	-4.096	-1.261	2.248	-1.095	-3.987	0.007
83	A	83	ASN	0	-0.029	0.007	4.507	-0.406	-0.174	0.000	-0.018	-0.214	0.000
84	A	84	ILE	0	-0.007	-0.013	2.238	-2.761	-0.432	2.823	-0.896	-4.256	0.000
85	A	85	ILE	0	-0.007	0.013	5.404	0.744	0.744	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.126	0.049	4.824	-1.120	-1.120	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.956	0.945	5.736	1.297	1.297	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.030	0.045	6.638	-0.338	-0.338	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.015	0.001	8.515	0.100	0.100	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.035	0.011	8.083	0.066	0.066	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.065	-0.032	11.496	0.098	0.098	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.045	-0.013	13.453	0.096	0.096	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.044	-0.010	13.820	0.062	0.062	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.005	0.013	16.289	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.009	-0.026	13.304	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.077	-0.051	15.243	0.083	0.083	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.004	0.017	9.902	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.005	-0.029	14.308	0.088	0.088	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.814	-0.883	14.594	-1.553	-1.553	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.777	0.878	18.403	1.443	1.443	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.068	0.055	18.032	-0.125	-0.125	0.000	0.000	0.000	0.000
102	B	3	VAL	0	-0.009	0.007	14.197	0.093	0.093	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.051	0.008	15.638	-0.103	-0.103	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.061	-0.033	16.015	-0.073	-0.073	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.053	0.032	13.187	0.037	0.037	0.000	0.000	0.000	0.000
106	B	7	GLN	0	0.023	-0.002	11.931	0.132	0.132	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.961	0.998	7.750	0.981	0.981	0.000	0.000	0.000	0.000
108	B	9	PRO	0	0.033	0.033	8.404	0.451	0.451	0.000	0.000	0.000	0.000
109	B	10	LEU	0	0.015	0.000	8.235	-0.473	-0.473	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.041	-0.014	11.600	0.254	0.254	0.000	0.000	0.000	0.000
111	B	12	THR	0	0.018	-0.005	13.661	-0.031	-0.031	0.000	0.000	0.000	0.000
112	B	13	ILE	0	-0.011	0.012	11.168	0.019	0.019	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.928	0.964	15.213	0.937	0.937	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.065	0.035	11.008	-0.023	-0.023	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.036	0.012	15.296	0.102	0.102	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.047	-0.021	17.585	0.066	0.066	0.000	0.000	0.000	0.000
117	B	18	GLN	0	-0.007	-0.014	16.572	0.064	0.064	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.023	-0.011	16.742	-0.123	-0.123	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.929	0.963	11.864	0.518	0.518	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.925	-0.960	11.631	-1.202	-1.202	0.000	0.000	0.000	0.000
121	B	22	ALA	0	-0.020	-0.037	9.316	0.032	0.032	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.014	-0.003	3.889	-0.072	0.514	0.008	-0.075	-0.520	0.000
123	B	24	LEU	0	-0.058	-0.028	6.156	-1.363	-1.363	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.666	-0.840	1.888	-49.437	-54.001	22.112	-8.181	-9.367	-0.092
125	B	26	THR	0	-0.085	-0.059	4.189	0.517	0.803	-0.001	-0.097	-0.189	0.000
126	B	27	GLY	0	0.064	0.029	2.408	2.480	3.492	1.372	-1.056	-1.330	0.006
127	B	28	ALA	0	-0.058	-0.008	2.138	6.182	3.307	14.441	-3.542	-8.024	0.001
128	B	29	ASP	-1	-0.840	-0.937	2.231	-5.776	-4.980	3.232	-1.060	-2.968	0.013
129	B	30	ASP	-1	-0.966	-0.992	2.162	-11.498	-9.509	2.878	-1.980	-2.888	0.007
130	B	31	THR	0	-0.039	-0.046	3.418	-0.617	0.094	0.035	-0.220	-0.526	-0.002
131	B	32	VAL	0	-0.006	0.003	3.057	-0.059	1.286	0.095	-0.332	-1.108	0.001
132	B	33	LEU	0	0.008	-0.020	4.584	-0.313	-0.213	0.000	-0.010	-0.089	0.000
133	B	34	GLU	-1	-0.903	-0.985	7.006	0.797	0.797	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.945	-0.986	8.057	0.107	0.107	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.023	-0.005	11.362	-0.112	-0.112	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.025	-0.010	14.439	0.080	0.080	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.069	0.030	13.073	-0.082	-0.082	0.000	0.000	0.000	0.000
138	B	39	PRO	0	0.008	0.011	16.790	0.092	0.092	0.000	0.000	0.000	0.000
139	B	40	GLY	0	-0.022	-0.017	19.186	0.011	0.011	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.916	0.944	18.042	0.184	0.184	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.046	0.032	13.403	-0.029	-0.029	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.963	0.971	12.071	0.563	0.563	0.000	0.000	0.000	0.000
143	B	44	PRO	0	-0.039	-0.006	10.994	-0.092	-0.092	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.888	0.972	5.547	0.325	0.325	0.000	0.000	0.000	0.000
145	B	46	MET	0	-0.020	-0.031	8.232	-0.101	-0.101	0.000	0.000	0.000	0.000
146	B	47	ILE	0	0.019	0.031	2.420	-4.591	-1.542	1.357	-1.185	-3.220	0.014
147	B	48	GLY	0	0.057	-0.014	4.198	0.346	0.703	0.000	-0.059	-0.298	0.000
148	B	49	GLY	0	0.000	0.006	2.084	-4.420	-2.762	5.838	-3.715	-3.780	0.018
149	B	50	ILE	0	-0.020	0.003	2.013	-9.243	-19.325	30.952	-2.707	-18.164	0.044
150	B	51	GLY	0	0.010	-0.022	3.982	-0.010	0.627	0.007	-0.132	-0.512	0.001
151	B	52	GLY	0	-0.004	0.003	6.290	-2.242	-2.242	0.000	0.000	0.000	0.000
152	B	53	PHE	0	0.004	0.012	5.984	2.007	2.007	0.000	0.000	0.000	0.000
153	B	54	ILE	0	-0.004	0.044	5.597	-0.827	-0.827	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.929	0.958	8.110	-1.674	-1.674	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.015	0.014	5.634	-0.098	-0.098	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.908	0.948	8.983	-0.395	-0.395	0.000	0.000	0.000	0.000
157	B	58	GLN	0	0.013	0.000	6.698	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	59	TYR	0	0.034	0.016	9.837	0.253	0.253	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.811	-0.919	10.379	-1.516	-1.516	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.080	-0.058	12.178	0.193	0.193	0.000	0.000	0.000	0.000
161	B	62	ILE	0	-0.001	-0.004	12.568	0.177	0.177	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.058	-0.041	14.060	-0.133	-0.133	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.053	0.007	10.803	0.098	0.098	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.984	-0.987	14.630	-1.013	-1.013	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.098	0.046	12.037	-0.036	-0.036	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.049	-0.018	16.356	0.027	0.027	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.055	0.026	19.278	0.100	0.100	0.000	0.000	0.000	0.000
168	B	69	HIS	0	-0.048	-0.023	19.181	0.066	0.066	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.908	0.940	18.441	0.723	0.723	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.070	0.046	14.885	0.029	0.029	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.032	0.021	14.640	0.010	0.010	0.000	0.000	0.000	0.000
172	B	73	GLY	0	-0.026	-0.004	10.974	-0.080	-0.080	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.028	-0.005	6.987	0.319	0.319	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.039	0.035	7.204	-0.625	-0.625	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.055	-0.030	4.025	0.490	0.705	0.000	-0.020	-0.195	0.000
176	B	77	VAL	0	-0.007	0.027	7.392	0.001	0.001	0.000	0.000	0.000	0.000
177	B	78	GLY	0	-0.016	-0.045	9.551	0.167	0.167	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.020	0.017	8.307	-0.300	-0.300	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.069	0.011	3.631	0.298	1.084	0.019	-0.278	-0.526	-0.002
180	B	81	PRO	0	0.066	0.036	2.005	-0.793	-1.805	4.692	-0.793	-2.887	-0.001
181	B	82	VAL	0	0.071	0.017	2.877	-2.879	-0.637	1.104	-0.697	-2.648	0.005
182	B	83	ASN	0	-0.071	0.002	4.634	-0.442	-0.256	0.000	-0.011	-0.175	0.000
183	B	84	ILE	0	-0.005	-0.011	2.210	-1.212	-2.531	9.299	-1.479	-6.501	-0.002
184	B	85	ILE	0	0.023	0.021	5.211	0.277	0.277	0.000	0.000	0.000	0.000
185	B	86	GLY	0	0.142	0.066	4.887	-2.080	-2.080	0.000	0.000	0.000	0.000
186	B	87	ARG	1	0.860	0.913	5.806	3.425	3.425	0.000	0.000	0.000	0.000
187	B	88	ASN	0	0.059	0.096	6.170	-0.116	-0.116	0.000	0.000	0.000	0.000
188	B	89	LEU	0	0.058	0.008	7.842	0.480	0.480	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.035	0.014	7.499	0.348	0.348	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.044	-0.052	10.705	0.250	0.250	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.077	-0.030	11.136	0.336	0.336	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.039	-0.009	13.467	0.155	0.155	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.050	0.026	16.275	0.073	0.073	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.008	-0.014	12.921	0.053	0.053	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.080	-0.053	14.980	0.050	0.050	0.000	0.000	0.000	0.000
196	B	97	LEU	0	0.007	0.005	9.967	0.012	0.012	0.000	0.000	0.000	0.000
197	B	98	ASN	0	0.024	-0.015	14.171	0.076	0.076	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.853	-0.897	13.485	-1.208	-1.208	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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