FMO DATABASE

FMODB ID: 9YK12

Calculation Name: 1BVE-AB-NMR60-Model27

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	-2280346.215563
FMO2-HF: Nuclear repulsion	2203869.049061
FMO2-HF: Total energy	-76477.166502
FMO2-MP2: Total energy	-76702.979295

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.
-172.005	-250.545	307.325	-101.296	-127.494	0.146

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.
-172.005	-250.545	307.325	-101.296	-127.494	-0.146

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 : -0.147 / q_NPA : -0.180

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	0.808	0.896	16.800	1.550	1.550	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.010	0.032	17.225	-0.154	-0.154	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.016	0.015	13.924	0.110	0.110	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.039	0.005	15.026	-0.245	-0.245	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.011	-0.009	9.598	-0.187	-0.187	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.017	0.004	11.951	-0.057	-0.057	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.020	-0.016	10.556	0.264	0.264	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.977	0.988	7.064	1.290	1.290	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.018	0.007	7.716	0.651	0.651	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.039	-0.016	7.854	-0.453	-0.453	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.003	-0.005	10.843	0.416	0.416	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.017	-0.025	12.925	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.018	0.020	11.523	0.101	0.101	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.961	0.967	14.971	0.747	0.747	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.020	0.056	11.110	0.046	0.046	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.021	0.008	15.400	0.078	0.078	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.056	-0.032	18.014	0.043	0.043	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.011	-0.010	17.296	0.037	0.037	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.007	-0.010	17.385	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.894	0.964	12.210	0.613	0.613	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.842	-0.920	10.315	-1.777	-1.777	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.007	-0.030	8.913	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.024	0.023	3.156	-0.952	0.761	0.166	-0.458	-1.421	0.001
24	A	24	LEU	0	0.010	-0.017	5.488	-2.223	-2.223	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.644	-0.727	1.344	-72.525	-159.389	153.819	-57.357	-9.597	-0.185
26	A	26	THR	0	-0.060	-0.055	4.110	1.133	1.530	0.000	-0.076	-0.321	0.000
27	A	27	GLY	0	0.056	0.030	2.754	1.610	3.173	0.465	-0.842	-1.187	0.003
28	A	28	ALA	0	-0.053	-0.009	2.084	1.592	-2.244	17.914	-5.454	-8.623	-0.006
29	A	29	ASP	-1	-0.871	-0.951	1.981	-3.406	-2.839	4.739	-1.519	-3.787	0.014
30	A	30	ASP	-1	-0.795	-0.901	2.290	-4.063	-2.982	1.975	-0.922	-2.134	0.011
31	A	31	THR	0	-0.056	-0.010	3.216	-4.858	-3.711	0.077	-0.577	-0.647	-0.005
32	A	32	VAL	0	-0.028	-0.004	2.865	0.045	1.545	0.224	-0.319	-1.405	0.000
33	A	33	LEU	0	0.014	-0.010	4.582	-0.670	-0.573	0.000	-0.014	-0.083	0.000
34	A	34	GLU	-1	-0.891	-0.937	7.266	-0.327	-0.327	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.954	-0.995	8.192	0.486	0.486	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.005	0.016	11.541	-0.089	-0.089	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.012	0.001	14.560	0.097	0.097	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.033	0.009	12.907	-0.080	-0.080	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.023	0.010	16.506	0.081	0.081	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.027	-0.001	17.934	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.943	0.959	17.600	0.096	0.096	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.034	0.032	12.670	0.037	0.037	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.970	0.966	12.280	-0.371	-0.371	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.030	0.009	11.143	0.089	0.089	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.950	0.992	4.987	-2.204	-2.204	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.036	-0.034	8.119	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.049	-0.001	2.624	-3.588	-0.726	1.090	-1.008	-2.945	0.011
48	A	48	GLY	0	0.069	0.005	4.344	0.300	0.643	0.000	-0.058	-0.284	0.000
49	A	49	GLY	0	-0.001	0.007	2.151	-4.618	-2.952	4.841	-3.081	-3.426	0.016
50	A	50	ILE	0	0.007	0.007	1.909	-9.253	-16.085	24.790	-2.316	-15.642	0.028
51	A	51	GLY	0	-0.004	-0.024	4.034	0.638	1.338	0.006	-0.132	-0.574	0.001
52	A	52	GLY	0	-0.018	-0.012	6.132	-2.110	-2.110	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.001	0.013	6.148	1.420	1.420	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.019	0.055	5.548	-0.380	-0.380	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.939	0.965	7.878	-1.388	-1.388	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.005	-0.009	5.226	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.909	0.944	8.383	-0.761	-0.761	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.052	-0.047	7.497	0.045	0.045	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.019	-0.013	9.041	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.826	-0.880	10.785	0.333	0.333	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.019	-0.008	12.208	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.007	-0.026	12.662	0.014	0.014	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.044	-0.041	13.663	-0.089	-0.089	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.027	-0.010	10.123	0.044	0.044	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-1.008	-1.014	13.933	-1.005	-1.005	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.084	0.046	11.608	-0.080	-0.080	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.026	-0.021	15.801	0.046	0.046	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.036	0.023	18.378	0.133	0.133	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.015	-0.005	17.564	0.017	0.017	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.904	0.949	17.438	0.649	0.649	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.083	0.047	13.680	0.034	0.034	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.038	0.015	14.487	0.025	0.025	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.038	0.032	10.616	-0.057	-0.057	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.015	-0.028	7.666	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.002	0.003	7.004	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.014	-0.021	3.291	-0.067	0.466	0.034	-0.095	-0.472	0.000
77	A	77	VAL	0	0.037	0.033	6.489	-0.226	-0.226	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.006	-0.011	8.879	0.277	0.277	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.029	0.017	8.495	-0.306	-0.306	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.061	-0.024	3.913	0.239	0.740	0.005	-0.122	-0.384	-0.001
81	A	81	PRO	0	0.030	0.007	1.980	-0.973	-1.540	3.907	-0.728	-2.613	-0.001
82	A	82	VAL	0	0.025	0.006	2.926	-3.455	-0.749	1.398	-0.828	-3.276	0.006
83	A	83	ASN	0	-0.029	0.015	4.690	-0.407	-0.175	0.000	-0.015	-0.217	0.000
84	A	84	ILE	0	-0.036	-0.028	2.053	-3.833	-1.631	4.022	-1.327	-4.897	-0.005
85	A	85	ILE	0	0.013	0.017	5.118	1.434	1.668	-0.001	-0.007	-0.226	0.000
86	A	86	GLY	0	0.109	0.030	4.468	-1.387	-1.301	-0.001	-0.022	-0.064	0.000
87	A	87	ARG	1	0.837	0.898	4.922	3.726	3.726	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.089	-0.025	6.597	-0.274	-0.274	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.029	0.010	8.158	0.118	0.118	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.007	0.030	7.564	0.064	0.064	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.050	-0.042	11.231	0.233	0.233	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.093	-0.055	11.665	0.104	0.104	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.052	-0.024	12.558	0.101	0.101	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.032	0.025	15.667	0.049	0.049	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.012	-0.038	12.291	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.062	-0.029	14.263	0.114	0.114	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.017	0.005	9.330	-0.100	-0.100	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.042	-0.043	13.779	0.145	0.145	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.854	-0.884	12.727	-1.379	-1.379	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.811	0.889	18.225	1.290	1.290	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.061	0.049	17.898	-0.156	-0.156	0.000	0.000	0.000	0.000
102	B	3	VAL	0	-0.012	-0.002	14.154	0.125	0.125	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.028	0.008	15.013	-0.187	-0.187	0.000	0.000	0.000	0.000
104	B	5	LEU	0	0.068	0.019	12.647	-0.194	-0.194	0.000	0.000	0.000	0.000
105	B	6	TRP	0	-0.043	-0.013	12.934	-0.046	-0.046	0.000	0.000	0.000	0.000
106	B	7	GLN	0	-0.007	0.004	14.684	0.097	0.097	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.927	0.958	6.027	2.205	2.205	0.000	0.000	0.000	0.000
108	B	9	PRO	0	0.054	0.042	9.050	0.329	0.329	0.000	0.000	0.000	0.000
109	B	10	LEU	0	-0.026	-0.027	8.303	-0.269	-0.269	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.013	-0.014	11.717	0.207	0.207	0.000	0.000	0.000	0.000
111	B	12	THR	0	0.008	-0.001	13.898	0.029	0.029	0.000	0.000	0.000	0.000
112	B	13	ILE	0	0.028	0.014	11.846	0.008	0.008	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.945	0.960	15.027	0.516	0.516	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.043	0.032	11.059	-0.008	-0.008	0.000	0.000	0.000	0.000
115	B	16	GLY	0	-0.013	-0.012	15.571	0.086	0.086	0.000	0.000	0.000	0.000
116	B	17	GLY	0	0.001	-0.004	18.478	-0.020	-0.020	0.000	0.000	0.000	0.000
117	B	18	GLN	0	-0.046	-0.016	17.636	0.012	0.012	0.000	0.000	0.000	0.000
118	B	19	LEU	0	0.021	0.002	17.504	-0.056	-0.056	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.912	0.970	12.778	0.148	0.148	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.835	-0.921	11.162	-1.121	-1.121	0.000	0.000	0.000	0.000
121	B	22	ALA	0	-0.027	0.001	9.619	0.065	0.065	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.012	-0.007	3.713	-0.226	0.365	0.018	-0.097	-0.512	0.000
123	B	24	LEU	0	-0.053	-0.021	6.248	-1.096	-1.096	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.663	-0.856	2.103	-35.804	-35.808	17.953	-7.898	-10.052	-0.106
125	B	26	THR	0	-0.089	-0.057	4.683	0.114	0.339	-0.001	-0.009	-0.215	0.000
126	B	27	GLY	0	0.046	0.025	2.046	-0.560	0.619	4.002	-3.170	-2.010	-0.010
127	B	28	ALA	0	-0.037	0.003	2.060	2.673	-1.790	13.950	-1.645	-7.843	0.000
128	B	29	ASP	-1	-0.824	-0.934	2.567	-3.409	-1.885	0.206	-0.398	-1.331	-0.003
129	B	30	ASP	-1	-0.896	-0.984	2.837	0.953	2.772	0.257	-0.773	-1.303	0.006
130	B	31	THR	0	-0.060	-0.036	3.488	-3.978	-3.153	0.029	-0.374	-0.479	-0.003
131	B	32	VAL	0	-0.030	-0.002	2.642	-0.318	1.414	0.458	-0.446	-1.746	0.001
132	B	33	LEU	0	-0.022	-0.030	4.382	-0.531	-0.407	0.001	-0.023	-0.102	0.000
133	B	34	GLU	-1	-0.933	-0.956	7.893	0.981	0.981	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.969	-0.977	9.177	0.862	0.862	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.001	0.010	12.351	-0.127	-0.127	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.052	-0.032	14.956	0.092	0.092	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.018	0.000	12.408	-0.085	-0.085	0.000	0.000	0.000	0.000
138	B	39	PRO	0	0.022	0.008	16.751	0.050	0.050	0.000	0.000	0.000	0.000
139	B	40	GLY	0	-0.023	-0.016	18.150	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.936	0.959	17.183	-0.298	-0.298	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.040	0.041	12.663	0.019	0.019	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.938	0.957	11.793	-0.603	-0.603	0.000	0.000	0.000	0.000
143	B	44	PRO	0	-0.012	0.009	11.091	0.133	0.133	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.951	0.986	5.417	-3.269	-3.269	0.000	0.000	0.000	0.000
145	B	46	MET	0	0.013	-0.012	8.144	-0.110	-0.110	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.038	0.002	2.517	-4.171	-1.134	2.165	-1.195	-4.007	0.016
147	B	48	GLY	0	0.052	-0.004	4.208	-0.146	0.225	0.000	-0.062	-0.309	0.000
148	B	49	GLY	0	-0.005	-0.003	2.059	-4.383	-3.772	9.050	-4.902	-4.760	0.021
149	B	50	ILE	0	-0.012	0.001	2.043	-5.066	-20.411	35.712	-0.810	-19.557	0.039
150	B	51	GLY	0	0.019	-0.017	4.087	-0.366	0.300	0.011	-0.176	-0.501	0.001
151	B	52	GLY	0	0.007	0.005	6.340	-1.925	-1.925	0.000	0.000	0.000	0.000
152	B	53	PHE	0	-0.018	0.001	6.132	1.581	1.581	0.000	0.000	0.000	0.000
153	B	54	ILE	0	0.001	0.050	5.621	-0.712	-0.712	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.952	0.962	8.123	-1.710	-1.710	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.029	0.010	5.243	-0.023	-0.023	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.922	0.963	8.261	-0.930	-0.930	0.000	0.000	0.000	0.000
157	B	58	GLN	0	0.031	0.007	7.305	0.130	0.130	0.000	0.000	0.000	0.000
158	B	59	TYR	0	-0.008	-0.010	8.694	-0.084	-0.084	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.798	-0.853	11.015	0.351	0.351	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.090	-0.051	12.366	-0.085	-0.085	0.000	0.000	0.000	0.000
161	B	62	ILE	0	0.019	0.005	12.198	0.034	0.034	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.062	-0.033	13.932	-0.100	-0.100	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.030	0.012	10.434	0.050	0.050	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.971	-0.990	14.315	-0.711	-0.711	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.065	0.030	11.965	-0.026	-0.026	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.038	-0.023	16.019	0.004	0.004	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.051	0.045	19.147	0.050	0.050	0.000	0.000	0.000	0.000
168	B	69	HIS	0	-0.027	-0.010	17.827	0.083	0.083	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.913	0.949	17.597	0.410	0.410	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.070	0.042	14.465	0.001	0.001	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.047	-0.005	14.679	0.032	0.032	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.036	0.003	10.863	-0.113	-0.113	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.056	-0.085	7.503	0.020	0.020	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.009	0.007	6.997	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.017	-0.016	3.165	-0.335	0.362	0.086	-0.134	-0.650	0.000
176	B	77	VAL	0	-0.009	0.005	6.295	-0.127	-0.127	0.000	0.000	0.000	0.000
177	B	78	GLY	0	0.015	-0.003	8.606	0.213	0.213	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.015	0.023	9.295	-0.250	-0.250	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.080	-0.028	4.378	0.691	0.943	0.000	-0.019	-0.234	0.000
180	B	81	PRO	0	0.060	0.022	2.123	-1.297	-0.852	1.439	-0.392	-1.492	-0.001
181	B	82	VAL	0	0.018	-0.001	3.357	-2.373	-0.575	0.219	-0.474	-1.542	0.005
182	B	83	ASN	0	-0.012	-0.004	5.305	0.161	0.284	-0.001	-0.004	-0.118	0.000
183	B	84	ILE	0	-0.021	-0.018	2.232	-3.449	-0.480	2.303	-0.997	-4.275	0.000
184	B	85	ILE	0	-0.004	0.013	4.993	0.668	0.818	-0.001	-0.007	-0.143	0.000
185	B	86	GLY	0	0.124	0.041	4.782	-0.859	-0.756	-0.001	-0.014	-0.088	0.000
186	B	87	ARG	1	0.889	0.937	5.614	4.137	4.137	0.000	0.000	0.000	0.000
187	B	88	ASN	0	0.015	0.078	6.379	-0.241	-0.241	0.000	0.000	0.000	0.000
188	B	89	LEU	0	-0.004	-0.007	8.405	0.335	0.335	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.032	-0.011	8.433	0.237	0.237	0.000	0.000	0.000	0.000
190	B	91	THR	0	0.000	-0.037	11.263	0.164	0.164	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.089	-0.023	13.145	0.190	0.190	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.064	-0.020	13.643	0.096	0.096	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.041	0.022	16.179	0.046	0.046	0.000	0.000	0.000	0.000
194	B	95	ALA	0	0.004	-0.013	13.305	-0.022	-0.022	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.092	-0.048	15.244	0.032	0.032	0.000	0.000	0.000	0.000
196	B	97	LEU	0	0.031	0.020	9.100	-0.006	-0.006	0.000	0.000	0.000	0.000
197	B	98	ASN	0	0.006	-0.026	13.600	0.000	0.000	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.847	-0.875	12.747	-1.596	-1.596	0.000	0.000	0.000	0.000

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