FMO DATABASE

FMODB ID: 4N81N

Calculation Name: 1BVE-AB-NMR60-Model18

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	-2279004.066615
FMO2-HF: Nuclear repulsion	2202526.499796
FMO2-HF: Total energy	-76477.566819
FMO2-MP2: Total energy	-76703.297335

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.
-160.516	-237.788	302.019	-102.629	-122.120	0.026

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.
-160.516	-237.788	302.019	-102.629	-122.12	-0.026

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 : -0.027 / q_NPA : -0.074

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	0.804	0.893	17.724	0.423	0.423	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.064	0.059	17.380	-0.007	-0.007	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.029	0.017	13.208	0.058	0.058	0.000	0.000	0.000	0.000
4	A	4	THR	0	-0.004	-0.005	14.298	-0.088	-0.088	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.019	0.015	9.135	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.001	-0.020	12.521	0.012	0.012	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.021	-0.012	14.607	0.106	0.106	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.954	0.983	8.629	0.850	0.850	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.063	0.043	8.702	0.126	0.126	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.042	-0.030	9.183	0.063	0.063	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.005	-0.002	12.187	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.015	0.002	14.065	0.076	0.076	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.008	0.012	11.431	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.942	0.963	15.462	-0.183	-0.183	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.013	0.015	11.342	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.028	-0.006	15.612	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.043	-0.012	17.916	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.030	0.017	17.411	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.063	-0.042	17.748	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.903	0.974	12.904	-0.573	-0.573	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.869	-0.929	11.508	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.022	-0.013	9.678	0.160	0.160	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.016	-0.008	4.002	-0.620	-0.184	0.001	-0.035	-0.403	0.000
24	A	24	LEU	0	-0.030	-0.014	6.489	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	ASH	0	0.036	-0.034	1.480	-12.331	-43.350	59.878	-23.388	-5.471	0.008
26	A	26	THR	0	-0.052	0.011	4.821	0.382	0.589	-0.001	-0.006	-0.200	0.000
27	A	27	GLY	0	0.051	0.035	2.215	-1.147	-0.204	1.765	-1.521	-1.186	-0.008
28	A	28	ALA	0	-0.059	-0.009	2.103	-1.208	-1.789	10.196	-2.591	-7.024	0.000
29	A	29	ASP	-1	-0.803	-0.929	2.386	-2.269	-0.340	0.404	-0.683	-1.649	0.004
30	A	30	ASP	-1	-0.891	-0.967	2.642	0.891	3.046	0.747	-0.979	-1.922	0.010
31	A	31	THR	0	-0.095	-0.089	3.417	-3.292	-2.346	0.039	-0.438	-0.547	-0.003
32	A	32	VAL	0	-0.034	-0.001	2.993	-1.002	0.447	0.196	-0.303	-1.342	0.000
33	A	33	LEU	0	0.004	-0.025	4.613	-0.384	-0.292	0.000	-0.015	-0.077	0.000
34	A	34	GLU	-1	-0.941	-0.978	7.707	1.234	1.234	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.957	-0.990	8.549	1.155	1.155	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.017	0.014	11.746	-0.118	-0.118	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.020	-0.010	14.864	0.043	0.043	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.002	0.014	13.349	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.009	0.005	17.162	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.029	-0.015	18.833	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.953	0.963	17.448	-0.807	-0.807	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.006	0.029	12.748	0.077	0.077	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.966	0.980	12.654	-1.148	-1.148	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.002	0.004	11.643	0.151	0.151	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.990	1.001	5.686	-3.675	-3.675	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.012	-0.018	8.077	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.039	0.004	2.297	-3.463	-0.778	1.592	-0.971	-3.305	0.009
48	A	48	GLY	0	0.078	0.000	4.110	-0.056	0.359	0.001	-0.071	-0.345	0.000
49	A	49	GLY	0	-0.036	-0.018	1.983	-4.490	-4.248	9.077	-5.021	-4.298	0.019
50	A	50	ILE	0	-0.016	0.004	1.986	-4.759	-20.467	36.115	-1.112	-19.295	0.037
51	A	51	GLY	0	0.005	-0.005	3.882	0.187	0.906	0.009	-0.131	-0.598	0.001
52	A	52	GLY	0	0.014	0.002	6.165	-2.004	-2.004	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.007	0.024	5.938	1.557	1.557	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.020	0.033	5.399	-0.547	-0.547	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.928	0.957	7.605	-2.004	-2.004	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.017	-0.006	5.299	0.065	0.065	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.901	0.943	8.463	-1.792	-1.792	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.023	-0.023	7.421	0.342	0.342	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.013	0.008	9.174	-0.255	-0.255	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.844	-0.915	11.521	1.575	1.575	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.048	-0.029	12.882	-0.126	-0.126	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.023	-0.013	12.485	-0.076	-0.076	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.041	-0.033	14.191	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.027	0.000	10.706	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.862	-0.915	14.551	0.051	0.051	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.024	0.019	12.204	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.041	-0.028	16.244	-0.061	-0.061	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.033	0.011	19.399	0.019	0.019	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.065	-0.018	18.471	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.971	0.966	18.029	-0.125	-0.125	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.020	0.016	14.690	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.012	0.000	15.066	0.040	0.040	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.029	-0.001	11.185	-0.040	-0.040	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.007	-0.009	7.759	-0.209	-0.209	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.009	0.010	7.417	0.289	0.289	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.016	-0.016	3.662	-0.372	0.004	0.007	-0.055	-0.328	0.000
77	A	77	VAL	0	0.019	0.030	6.605	-0.066	-0.066	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.019	-0.022	8.907	0.091	0.091	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.014	0.027	8.502	-0.232	-0.232	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.074	-0.021	4.004	0.165	0.587	0.003	-0.091	-0.334	0.000
81	A	81	PRO	0	0.069	0.029	2.023	-0.887	-1.282	3.656	-0.720	-2.542	-0.003
82	A	82	VAL	0	0.089	0.030	3.305	-2.197	-0.471	0.229	-0.399	-1.557	0.004
83	A	83	ASN	0	-0.045	-0.012	5.100	-0.265	-0.119	-0.001	-0.005	-0.140	0.000
84	A	84	ILE	0	-0.023	-0.020	2.259	-3.314	-0.615	1.915	-0.790	-3.824	0.001
85	A	85	ILE	0	0.034	0.031	5.138	0.016	0.174	-0.001	-0.006	-0.151	0.000
86	A	86	GLY	0	0.084	0.017	4.437	-0.549	-0.434	-0.001	-0.018	-0.096	0.000
87	A	87	ARG	1	0.911	0.984	5.335	0.944	1.062	-0.001	-0.002	-0.114	0.000
88	A	88	ASN	0	0.042	0.089	6.308	-0.298	-0.298	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.029	0.010	7.992	-0.174	-0.174	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.013	0.005	8.488	-0.232	-0.232	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.063	-0.038	11.157	-0.109	-0.109	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.034	0.003	12.599	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.053	-0.021	13.165	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.016	0.017	15.623	-0.052	-0.052	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.018	-0.026	13.066	-0.069	-0.069	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.088	-0.049	15.103	0.021	0.021	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.008	0.006	9.530	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.046	-0.004	13.983	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.830	-0.890	13.193	-1.188	-1.188	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.798	0.889	18.162	1.066	1.066	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.023	0.036	18.065	-0.071	-0.071	0.000	0.000	0.000	0.000
102	B	3	VAL	0	-0.001	0.009	14.078	0.054	0.054	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.055	0.025	14.939	-0.076	-0.076	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.010	-0.018	14.966	-0.031	-0.031	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.024	0.011	14.349	0.035	0.035	0.000	0.000	0.000	0.000
106	B	7	GLN	0	-0.002	-0.017	10.826	0.151	0.151	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.902	0.937	4.953	0.684	0.684	0.000	0.000	0.000	0.000
108	B	9	PRO	0	0.002	0.019	8.691	0.164	0.164	0.000	0.000	0.000	0.000
109	B	10	LEU	0	0.004	-0.004	7.994	-0.457	-0.457	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.010	-0.006	11.291	0.342	0.342	0.000	0.000	0.000	0.000
111	B	12	THR	0	0.006	-0.015	13.178	-0.125	-0.125	0.000	0.000	0.000	0.000
112	B	13	ILE	0	-0.005	-0.001	11.374	0.042	0.042	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.952	0.961	14.608	0.996	0.996	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.056	0.051	10.508	-0.006	-0.006	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.017	-0.002	14.927	0.073	0.073	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.067	-0.035	17.716	0.068	0.068	0.000	0.000	0.000	0.000
117	B	18	GLN	0	0.025	0.020	16.217	0.008	0.008	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.001	-0.009	16.768	-0.109	-0.109	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.918	0.982	12.131	1.225	1.225	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.885	-0.937	10.783	-1.268	-1.268	0.000	0.000	0.000	0.000
121	B	22	ALA	0	-0.001	-0.029	9.097	-0.188	-0.188	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.027	0.012	3.337	-0.233	0.762	0.068	-0.183	-0.881	0.000
123	B	24	LEU	0	0.016	-0.004	5.725	-1.954	-1.954	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.620	-0.720	1.317	-73.998	-124.255	103.175	-44.007	-8.910	-0.190
125	B	26	THR	0	-0.048	-0.076	4.322	0.064	0.338	-0.001	-0.050	-0.223	0.000
126	B	27	GLY	0	0.024	-0.012	2.537	0.945	2.158	0.980	-0.940	-1.253	0.005
127	B	28	ALA	0	-0.043	-0.007	2.142	2.506	-0.474	14.742	-3.671	-8.092	0.000
128	B	29	ASP	-1	-0.885	-0.966	2.073	-5.312	-6.075	5.728	-1.279	-3.686	0.017
129	B	30	ASP	-1	-0.968	-1.007	2.121	-16.946	-15.231	4.666	-2.927	-3.455	0.010
130	B	31	THR	0	-0.044	-0.032	3.195	-1.473	-0.299	0.095	-0.564	-0.705	-0.005
131	B	32	VAL	0	-0.029	0.004	2.976	-0.720	0.802	0.151	-0.384	-1.289	0.001
132	B	33	LEU	0	-0.002	-0.022	4.460	-0.103	-0.014	0.000	-0.016	-0.073	0.000
133	B	34	GLU	-1	-0.926	-0.988	7.807	-0.324	-0.324	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.913	-0.959	8.798	-0.524	-0.524	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.051	-0.009	11.964	-0.027	-0.027	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.006	-0.005	14.959	0.055	0.055	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.081	0.019	13.151	-0.051	-0.051	0.000	0.000	0.000	0.000
138	B	39	PRO	0	-0.022	-0.002	17.046	0.089	0.089	0.000	0.000	0.000	0.000
139	B	40	GLY	0	-0.018	-0.013	18.631	0.010	0.010	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.947	0.964	16.646	0.895	0.895	0.000	0.000	0.000	0.000
141	B	42	TRP	0	-0.008	0.030	12.219	-0.136	-0.136	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.956	0.981	12.145	0.927	0.927	0.000	0.000	0.000	0.000
143	B	44	PRO	0	0.020	0.005	11.347	-0.198	-0.198	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.923	0.980	5.827	3.342	3.342	0.000	0.000	0.000	0.000
145	B	46	MET	0	-0.002	-0.018	8.210	0.068	0.068	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.022	0.014	2.687	-3.810	-1.430	2.812	-1.115	-4.077	0.015
147	B	48	GLY	0	0.063	-0.002	4.300	0.773	1.079	0.000	-0.052	-0.254	0.000
148	B	49	GLY	0	-0.012	0.002	2.080	-4.676	-3.492	7.056	-4.016	-4.224	0.019
149	B	50	ILE	0	-0.007	-0.004	1.945	-6.399	-17.528	30.598	-1.513	-17.956	0.023
150	B	51	GLY	0	0.010	-0.015	4.088	-0.029	0.658	0.009	-0.158	-0.538	0.001
151	B	52	GLY	0	-0.004	-0.005	6.214	-1.997	-1.997	0.000	0.000	0.000	0.000
152	B	53	PHE	0	0.003	0.011	6.113	1.608	1.608	0.000	0.000	0.000	0.000
153	B	54	ILE	0	0.006	0.040	5.690	-0.517	-0.517	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.929	0.954	8.250	-0.892	-0.892	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.009	-0.010	5.358	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.860	0.928	8.638	0.766	0.766	0.000	0.000	0.000	0.000
157	B	58	GLN	0	0.023	-0.008	6.544	-0.978	-0.978	0.000	0.000	0.000	0.000
158	B	59	TYR	0	0.025	0.015	8.781	0.421	0.421	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.849	-0.929	10.416	-2.275	-2.275	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.047	-0.041	12.275	0.191	0.191	0.000	0.000	0.000	0.000
161	B	62	ILE	0	-0.001	0.000	12.026	0.185	0.185	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.034	-0.037	13.641	-0.104	-0.104	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.036	0.002	10.030	0.071	0.071	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.950	-0.974	13.933	-1.030	-1.030	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.058	0.025	11.871	-0.074	-0.074	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.060	-0.040	15.952	0.123	0.123	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.025	0.016	18.816	0.092	0.092	0.000	0.000	0.000	0.000
168	B	69	HIS	0	0.011	0.015	18.595	0.077	0.077	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.935	0.966	17.997	0.724	0.724	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.042	0.030	14.228	0.027	0.027	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.015	0.026	14.373	-0.087	-0.087	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.029	0.003	10.718	-0.043	-0.043	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.012	-0.014	7.093	0.226	0.226	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.022	0.007	7.000	-0.594	-0.594	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.030	-0.020	3.082	-0.064	0.624	0.097	-0.138	-0.648	0.000
176	B	77	VAL	0	0.014	0.022	6.455	0.004	0.004	0.000	0.000	0.000	0.000
177	B	78	GLY	0	0.002	-0.018	9.286	0.186	0.186	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.016	0.020	8.932	-0.204	-0.204	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.071	0.012	4.130	0.523	0.857	0.001	-0.050	-0.286	0.000
180	B	81	PRO	0	0.062	0.030	1.985	-0.881	-0.990	2.677	-0.591	-1.977	-0.003
181	B	82	VAL	0	0.059	0.014	3.266	-2.104	-0.226	0.322	-0.461	-1.739	0.004
182	B	83	ASN	0	-0.044	0.006	5.148	-0.410	-0.236	-0.001	-0.006	-0.166	0.000
183	B	84	ILE	0	-0.023	-0.025	2.177	-3.640	-1.095	3.022	-1.127	-4.440	-0.002
184	B	85	ILE	0	0.010	0.023	5.070	0.619	0.837	-0.001	-0.007	-0.210	0.000
185	B	86	GLY	0	0.095	0.025	4.545	-0.705	-0.600	-0.001	-0.020	-0.085	0.000
186	B	87	ARG	1	0.868	0.938	5.345	1.918	2.128	-0.001	-0.003	-0.205	0.000
187	B	88	ASN	0	-0.029	0.039	6.149	-0.048	-0.048	0.000	0.000	0.000	0.000
188	B	89	LEU	0	0.028	-0.001	7.999	0.315	0.315	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.006	0.016	7.740	0.341	0.341	0.000	0.000	0.000	0.000
190	B	91	THR	0	0.020	0.006	11.514	0.229	0.229	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.119	-0.043	12.641	0.282	0.282	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.041	-0.024	13.435	0.147	0.147	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.032	0.026	15.836	0.114	0.114	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.044	-0.030	12.486	0.063	0.063	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.077	-0.035	14.017	0.014	0.014	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.013	-0.023	9.083	-0.024	-0.024	0.000	0.000	0.000	0.000
197	B	98	ASN	0	0.009	-0.012	13.581	0.080	0.080	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.836	-0.907	11.931	-0.411	-0.411	0.000	0.000	0.000	0.000

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