FMO DATABASE

FMODB ID: JM7G9

Calculation Name: 1BVE-AB-NMR60-Model10

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
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2288313.497049
FMO2-HF: Nuclear repulsion	2211836.104048
FMO2-HF: Total energy	-76477.393001
FMO2-MP2: Total energy	-76703.238928

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.
-165.599	-239.044	304.016	-101.582	-128.992	-0.007

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.
-165.599	-239.044	304.016	-101.582	-128.992	0.007

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 : 0.004 / q_NPA : -0.046

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	0.841	0.904	17.861	0.552	0.552	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.056	0.051	17.687	-0.020	-0.020	0.000	0.000	0.000	0.000
3	A	3	VAL	0	-0.006	-0.001	13.998	0.071	0.071	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.003	0.001	14.920	-0.140	-0.140	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.096	0.022	9.262	-0.245	-0.245	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.009	0.008	12.211	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.043	-0.033	11.251	0.155	0.155	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.924	0.960	4.379	1.245	1.443	-0.001	-0.009	-0.189	0.000
9	A	9	PRO	0	0.052	0.046	7.925	0.325	0.325	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.032	-0.020	8.397	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.017	-0.002	11.496	0.039	0.039	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.002	-0.013	13.681	0.054	0.054	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.023	0.013	11.430	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.920	0.959	15.534	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.059	0.043	11.027	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.040	0.006	15.354	0.021	0.021	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.069	-0.026	17.756	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.029	-0.017	17.902	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.010	-0.013	17.903	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.916	0.971	12.858	-0.283	-0.283	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.880	-0.924	10.660	0.022	0.022	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.013	-0.007	9.408	0.138	0.138	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.048	0.003	3.406	-1.049	-0.100	0.028	-0.211	-0.766	0.001
24	A	24	LEU	0	-0.001	-0.017	6.345	-0.146	-0.146	0.000	0.000	0.000	0.000
25	A	25	ASH	0	0.005	-0.057	1.403	-15.824	-50.891	67.429	-27.859	-4.503	0.035
26	A	26	THR	0	-0.022	-0.054	4.863	0.836	1.034	-0.001	-0.004	-0.193	0.000
27	A	27	GLY	0	0.007	-0.002	2.440	-0.305	0.551	0.633	-0.750	-0.738	-0.003
28	A	28	ALA	0	-0.042	-0.008	2.050	2.320	-4.508	19.462	-4.516	-8.118	0.001
29	A	29	ASP	-1	-0.865	-0.963	2.091	-12.453	-10.824	5.156	-2.423	-4.363	0.014
30	A	30	ASP	-1	-0.953	-1.000	2.376	-2.485	-1.035	1.325	-0.816	-1.958	0.009
31	A	31	THR	0	-0.053	-0.024	3.413	-2.649	-1.739	0.036	-0.430	-0.516	-0.003
32	A	32	VAL	0	-0.030	-0.002	2.864	-1.251	0.348	0.247	-0.366	-1.480	0.001
33	A	33	LEU	0	0.000	-0.016	4.518	-0.273	-0.162	0.000	-0.016	-0.095	0.000
34	A	34	GLU	-1	-0.909	-0.981	7.680	0.809	0.809	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.984	-1.009	8.592	0.722	0.722	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.001	0.015	11.959	-0.101	-0.101	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.022	-0.007	14.914	0.019	0.019	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.055	0.020	13.195	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.001	0.006	17.183	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.037	-0.029	18.590	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.943	0.963	17.680	-0.267	-0.267	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.047	0.043	13.122	0.039	0.039	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.975	0.969	12.697	-0.457	-0.457	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.017	0.012	11.446	0.088	0.088	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.918	0.978	5.805	-0.931	-0.931	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.013	-0.031	7.884	0.071	0.071	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.033	0.019	2.270	-4.034	-1.550	2.801	-1.324	-3.961	0.015
48	A	48	GLY	0	0.052	0.005	3.737	0.794	1.352	0.005	-0.121	-0.441	0.000
49	A	49	GLY	0	-0.004	-0.012	2.007	-6.557	-4.950	8.105	-4.962	-4.749	0.012
50	A	50	ILE	0	-0.008	0.012	2.005	-4.914	-18.428	34.065	-1.588	-18.963	0.030
51	A	51	GLY	0	-0.003	-0.010	3.959	0.179	0.894	0.009	-0.151	-0.573	0.001
52	A	52	GLY	0	0.021	0.009	6.053	-1.898	-1.898	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.001	-0.001	5.785	1.357	1.357	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.012	0.049	5.621	-0.432	-0.432	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.947	0.967	7.782	-1.688	-1.688	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.002	-0.015	5.312	0.099	0.099	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.914	0.955	8.509	-1.140	-1.140	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.078	-0.048	8.338	0.047	0.047	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.025	0.011	9.243	-0.099	-0.099	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.830	-0.910	11.441	0.641	0.641	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.038	-0.029	12.759	-0.051	-0.051	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.037	0.003	12.831	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.069	-0.044	14.051	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.011	0.004	10.384	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.956	-0.987	14.215	-0.118	-0.118	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.080	0.030	12.028	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.021	-0.006	16.140	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.052	0.046	19.160	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.077	-0.043	18.187	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.911	0.931	18.150	0.072	0.072	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.071	0.052	14.373	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.007	0.035	14.827	0.038	0.038	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.009	0.020	10.974	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.009	-0.009	7.839	-0.101	-0.101	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.019	0.017	7.236	0.213	0.213	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.008	-0.017	3.594	-0.444	-0.020	0.013	-0.074	-0.363	0.000
77	A	77	VAL	0	0.035	0.032	6.821	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.019	-0.024	9.144	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.035	0.014	8.733	-0.159	-0.159	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.075	0.010	4.124	0.290	0.611	0.000	-0.047	-0.275	0.000
81	A	81	PRO	0	0.048	0.022	1.956	-0.758	-1.142	3.144	-0.639	-2.121	-0.002
82	A	82	VAL	0	0.050	0.009	3.318	-1.901	-0.162	0.244	-0.423	-1.561	0.004
83	A	83	ASN	0	0.005	-0.009	5.126	-0.029	0.103	-0.001	-0.004	-0.128	0.000
84	A	84	ILE	0	-0.010	-0.008	2.082	-2.853	-1.443	4.567	-1.020	-4.957	0.002
85	A	85	ILE	0	0.025	0.027	5.237	0.006	0.161	-0.001	-0.005	-0.150	0.000
86	A	86	GLY	0	0.087	0.015	4.537	-0.596	-0.469	-0.001	-0.019	-0.107	0.000
87	A	87	ARG	1	0.933	0.989	5.427	-0.071	-0.071	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.011	0.071	6.300	-0.272	-0.272	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.026	-0.003	8.074	-0.175	-0.175	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.012	0.032	8.538	-0.222	-0.222	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.011	-0.033	10.964	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.089	-0.061	11.606	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.060	-0.022	13.231	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.039	0.025	15.958	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.007	-0.016	13.060	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.103	-0.042	15.020	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.040	0.015	9.018	-0.046	-0.046	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.032	-0.018	13.572	-0.068	-0.068	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.828	-0.875	13.377	-1.177	-1.177	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.759	0.873	17.610	1.108	1.108	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.053	0.051	17.881	-0.048	-0.048	0.000	0.000	0.000	0.000
102	B	3	VAL	0	0.002	0.009	12.923	0.022	0.022	0.000	0.000	0.000	0.000
103	B	4	THR	0	-0.004	-0.004	14.254	-0.122	-0.122	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.017	0.006	12.734	0.010	0.010	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.065	0.034	12.987	-0.051	-0.051	0.000	0.000	0.000	0.000
106	B	7	GLN	0	-0.058	-0.044	10.443	0.108	0.108	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.974	0.972	4.907	2.683	2.683	0.000	0.000	0.000	0.000
108	B	9	PRO	0	0.070	0.026	7.670	0.332	0.332	0.000	0.000	0.000	0.000
109	B	10	LEU	0	-0.026	-0.009	8.582	-0.533	-0.533	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.003	0.001	11.309	0.363	0.363	0.000	0.000	0.000	0.000
111	B	12	THR	0	0.002	-0.018	13.665	-0.124	-0.124	0.000	0.000	0.000	0.000
112	B	13	ILE	0	0.014	0.025	11.929	0.079	0.079	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.948	0.952	15.233	0.771	0.771	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.022	0.027	11.159	0.009	0.009	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.037	0.005	15.478	0.050	0.050	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.046	-0.012	18.019	0.061	0.061	0.000	0.000	0.000	0.000
117	B	18	GLN	0	0.022	0.012	17.431	-0.030	-0.030	0.000	0.000	0.000	0.000
118	B	19	LEU	0	0.007	-0.028	17.469	-0.049	-0.049	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.845	0.951	12.521	1.172	1.172	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.855	-0.919	11.262	-1.612	-1.612	0.000	0.000	0.000	0.000
121	B	22	ALA	0	0.000	-0.025	9.279	-0.051	-0.051	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.043	0.016	3.274	-0.664	0.455	0.056	-0.246	-0.930	0.000
123	B	24	LEU	0	0.000	-0.012	5.819	-2.159	-2.159	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.622	-0.730	1.349	-73.571	-108.215	76.006	-32.695	-8.668	-0.170
125	B	26	THR	0	-0.032	-0.016	4.506	0.031	0.220	-0.001	-0.023	-0.165	0.000
126	B	27	GLY	0	0.041	-0.011	2.810	1.812	2.693	0.207	-0.415	-0.674	0.002
127	B	28	ALA	0	-0.077	-0.014	2.083	1.299	-0.212	12.113	-3.642	-6.960	-0.001
128	B	29	ASP	-1	-0.903	-0.976	2.091	-5.960	-2.922	2.138	-1.771	-3.405	0.003
129	B	30	ASP	-1	-0.852	-0.960	2.116	-2.653	-2.707	4.690	-1.708	-2.928	0.013
130	B	31	THR	0	-0.085	-0.028	2.939	-6.121	-4.460	0.247	-0.865	-1.043	-0.010
131	B	32	VAL	0	-0.029	0.004	3.065	-0.029	1.589	0.174	-0.373	-1.419	0.001
132	B	33	LEU	0	-0.013	-0.033	4.667	-0.621	-0.514	0.000	-0.013	-0.093	0.000
133	B	34	GLU	-1	-0.911	-0.990	7.175	-0.172	-0.172	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.933	-0.965	8.108	0.002	0.002	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.002	0.014	11.429	-0.097	-0.097	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.037	-0.018	14.444	0.115	0.115	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.069	0.014	12.962	-0.057	-0.057	0.000	0.000	0.000	0.000
138	B	39	PRO	0	-0.045	-0.007	16.627	0.073	0.073	0.000	0.000	0.000	0.000
139	B	40	GLY	0	0.049	0.012	18.962	-0.027	-0.027	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.908	0.950	18.238	-0.025	-0.025	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.046	0.026	13.213	-0.008	-0.008	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.946	0.978	12.687	-0.125	-0.125	0.000	0.000	0.000	0.000
143	B	44	PRO	0	0.009	0.016	11.407	0.041	0.041	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.968	0.994	6.806	-1.093	-1.093	0.000	0.000	0.000	0.000
145	B	46	MET	0	-0.013	-0.025	8.385	-0.116	-0.116	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.035	0.014	2.832	-3.157	-0.557	0.578	-0.800	-2.378	0.008
147	B	48	GLY	0	0.062	-0.010	4.187	0.361	0.719	0.000	-0.054	-0.304	0.000
148	B	49	GLY	0	-0.024	-0.015	2.028	-5.020	-3.721	7.071	-4.247	-4.123	0.015
149	B	50	ILE	0	-0.023	-0.003	1.916	-6.159	-21.437	39.729	-3.614	-20.836	0.034
150	B	51	GLY	0	0.019	-0.007	3.845	-0.170	0.610	0.011	-0.129	-0.662	0.001
151	B	52	GLY	0	-0.003	-0.008	5.964	-2.096	-2.096	0.000	0.000	0.000	0.000
152	B	53	PHE	0	-0.002	0.028	5.943	1.414	1.414	0.000	0.000	0.000	0.000
153	B	54	ILE	0	0.010	0.038	5.684	-0.481	-0.481	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.929	0.950	8.309	-1.241	-1.241	0.000	0.000	0.000	0.000
155	B	56	VAL	0	-0.007	-0.021	5.758	-0.031	-0.031	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.899	0.945	8.869	-0.040	-0.040	0.000	0.000	0.000	0.000
157	B	58	GLN	0	0.002	0.000	8.580	-0.121	-0.121	0.000	0.000	0.000	0.000
158	B	59	TYR	0	-0.006	0.012	9.505	0.050	0.050	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.833	-0.930	11.029	0.011	0.011	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.082	-0.055	13.183	0.032	0.032	0.000	0.000	0.000	0.000
161	B	62	ILE	0	0.024	0.011	12.855	0.023	0.023	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.062	-0.045	14.092	-0.074	-0.074	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.039	0.007	10.349	0.010	0.010	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-1.020	-1.002	14.322	-0.945	-0.945	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.076	0.036	11.749	-0.093	-0.093	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.068	-0.019	16.012	0.068	0.068	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.063	0.030	18.559	0.092	0.092	0.000	0.000	0.000	0.000
168	B	69	HIS	0	0.003	0.008	18.553	0.088	0.088	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.923	0.953	18.022	0.481	0.481	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.067	0.038	13.878	0.028	0.028	0.000	0.000	0.000	0.000
171	B	72	ILE	0	0.003	0.015	14.052	-0.067	-0.067	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.021	0.010	11.107	-0.035	-0.035	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.017	-0.015	7.566	-0.017	-0.017	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.012	0.009	7.403	-0.153	-0.153	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.049	-0.027	3.501	0.008	0.368	0.009	-0.052	-0.317	0.000
176	B	77	VAL	0	0.012	0.015	6.700	-0.337	-0.337	0.000	0.000	0.000	0.000
177	B	78	GLY	0	-0.014	-0.011	9.255	0.301	0.301	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.007	0.025	8.592	-0.251	-0.251	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.065	0.015	3.568	0.307	0.959	0.011	-0.200	-0.463	-0.001
180	B	81	PRO	0	0.045	0.022	2.052	-1.076	-1.032	2.793	-0.570	-2.266	-0.003
181	B	82	VAL	0	0.031	-0.002	3.028	-2.533	-0.459	0.638	-0.582	-2.130	0.005
182	B	83	ASN	0	-0.023	0.001	4.839	-0.369	-0.206	-0.001	-0.007	-0.156	0.000
183	B	84	ILE	0	0.025	0.014	2.311	-1.422	-2.637	10.285	-1.755	-7.315	-0.007
184	B	85	ILE	0	-0.035	-0.009	5.028	0.595	0.860	-0.001	-0.009	-0.255	0.000
185	B	86	GLY	0	0.135	0.043	3.998	-2.076	-1.938	0.000	-0.031	-0.107	0.000
186	B	87	ARG	1	0.963	0.984	4.873	1.867	1.999	-0.001	-0.004	-0.127	0.000
187	B	88	ASN	0	-0.025	0.044	5.907	-0.292	-0.292	0.000	0.000	0.000	0.000
188	B	89	LEU	0	0.006	-0.009	7.685	0.155	0.155	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.010	0.000	8.122	0.308	0.308	0.000	0.000	0.000	0.000
190	B	91	THR	0	0.007	-0.010	10.824	0.304	0.304	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.101	-0.032	12.507	0.204	0.204	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.045	-0.019	12.787	0.109	0.109	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.038	0.025	15.256	0.067	0.067	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.018	-0.036	12.301	0.039	0.039	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.093	-0.055	14.357	0.104	0.104	0.000	0.000	0.000	0.000
196	B	97	LEU	0	0.007	-0.002	9.160	-0.067	-0.067	0.000	0.000	0.000	0.000
197	B	98	ASN	0	-0.045	-0.037	13.605	0.146	0.146	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.876	-0.912	12.388	-0.578	-0.578	0.000	0.000	0.000	0.000

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