FMO DATABASE

FMODB ID: LL949

Calculation Name: 1BVE-AB-NMR60-Model8

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	-2286989.115391
FMO2-HF: Nuclear repulsion	2210511.51699
FMO2-HF: Total energy	-76477.5984
FMO2-MP2: Total energy	-76703.292262

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.
-159.494	-191.152	229.052	-69.544	-127.849	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.
-159.494	-191.152	229.052	-69.544	-127.849	-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 : -0.026 / q_NPA : -0.098

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	0.858	0.910	17.796	1.354	1.354	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.048	0.054	17.656	-0.105	-0.105	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.003	0.013	12.600	0.091	0.091	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.055	0.010	14.202	-0.351	-0.351	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.014	0.002	14.773	0.114	0.114	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.010	-0.026	12.498	-0.091	-0.091	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.001	0.012	9.955	0.154	0.154	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.866	0.912	4.880	0.119	0.119	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.003	0.011	7.992	0.536	0.536	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.010	0.010	8.903	-0.224	-0.224	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.030	-0.020	11.518	0.125	0.125	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.000	-0.009	13.392	0.049	0.049	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.006	-0.003	10.790	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.945	0.964	14.873	0.355	0.355	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.068	0.037	10.710	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.008	-0.010	15.100	0.077	0.077	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.033	-0.003	17.379	0.031	0.031	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.063	-0.037	16.648	0.119	0.119	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.009	-0.022	17.408	-0.081	-0.081	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.932	0.990	12.952	-0.220	-0.220	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.875	-0.922	11.297	-0.309	-0.309	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.031	-0.016	9.451	0.083	0.083	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.058	0.010	3.495	-0.844	0.101	0.031	-0.198	-0.778	0.001
24	A	24	LEU	0	-0.017	-0.029	6.394	-1.163	-1.163	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.686	-0.856	2.219	-33.376	-33.852	12.180	-4.396	-7.308	-0.047
26	A	26	THR	0	-0.100	-0.069	4.667	0.303	0.497	-0.001	-0.004	-0.189	0.000
27	A	27	GLY	0	0.046	0.016	2.487	0.974	1.838	0.503	-0.670	-0.698	-0.002
28	A	28	ALA	0	-0.037	0.007	2.057	4.196	-0.891	16.578	-4.041	-7.450	0.000
29	A	29	ASP	-1	-0.864	-0.957	2.688	-6.097	-3.882	0.199	-0.641	-1.773	-0.004
30	A	30	ASP	-1	-0.870	-0.975	2.664	1.819	3.876	0.464	-0.873	-1.649	0.005
31	A	31	THR	0	-0.078	-0.005	3.120	-5.104	-3.694	0.128	-0.726	-0.812	-0.007
32	A	32	VAL	0	-0.035	-0.002	2.559	-0.266	1.500	0.647	-0.476	-1.937	0.001
33	A	33	LEU	0	-0.014	-0.029	4.196	-0.684	-0.523	0.003	-0.040	-0.124	0.000
34	A	34	GLU	-1	-0.923	-0.959	7.398	1.635	1.635	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.901	-0.965	9.268	1.063	1.063	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.053	-0.022	12.528	-0.199	-0.199	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.002	0.013	15.204	0.073	0.073	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.019	0.020	12.083	-0.113	-0.113	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.018	0.051	15.912	0.088	0.088	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.040	0.010	17.330	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.936	0.959	16.860	-0.225	-0.225	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.030	0.029	12.511	0.097	0.097	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.966	0.967	12.316	-1.021	-1.021	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.012	0.015	11.504	0.190	0.190	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.975	0.990	5.560	-3.930	-3.930	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.053	-0.018	8.063	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.020	0.012	2.509	-3.397	-0.816	1.450	-0.965	-3.066	0.012
48	A	48	GLY	0	0.042	0.029	4.246	-0.016	0.355	0.000	-0.070	-0.302	0.000
49	A	49	GLY	0	-0.017	-0.003	2.056	-4.868	-3.488	6.829	-4.074	-4.134	0.020
50	A	50	ILE	0	-0.024	-0.004	1.973	-7.008	-21.004	36.963	-2.915	-20.052	0.034
51	A	51	GLY	0	0.034	-0.009	3.912	0.512	1.322	0.009	-0.159	-0.660	0.001
52	A	52	GLY	0	-0.005	-0.002	5.944	-2.512	-2.512	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.013	-0.031	5.796	1.880	1.880	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.010	0.039	5.894	-0.902	-0.902	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.982	0.949	7.700	-2.434	-2.434	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.015	-0.014	5.289	0.048	0.048	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.859	0.936	8.303	-1.638	-1.638	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.022	-0.011	7.525	0.212	0.212	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.015	-0.038	8.834	-0.189	-0.189	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.863	-0.932	10.286	0.913	0.913	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.075	-0.063	12.706	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.014	0.003	12.250	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.033	-0.038	13.741	-0.107	-0.107	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.029	0.012	10.078	0.076	0.076	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.957	-0.968	13.955	-0.556	-0.556	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.048	0.014	11.678	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.052	-0.017	15.545	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.018	0.018	18.476	0.042	0.042	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.003	0.000	17.466	0.064	0.064	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.981	0.983	17.150	0.389	0.389	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.023	0.011	13.862	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.021	0.024	13.894	0.042	0.042	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.041	0.029	10.806	-0.169	-0.169	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.033	-0.006	7.286	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.005	-0.001	7.074	-0.068	-0.068	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.024	-0.015	2.675	-0.592	0.294	0.343	-0.242	-0.987	0.000
77	A	77	VAL	0	0.025	0.026	6.005	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.025	-0.003	8.459	0.166	0.166	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.039	0.010	9.163	-0.327	-0.327	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.069	-0.022	4.037	0.964	1.279	0.000	-0.037	-0.279	0.000
81	A	81	PRO	0	0.066	0.032	2.091	-1.334	-0.965	1.549	-0.400	-1.517	-0.001
82	A	82	VAL	0	0.077	0.018	3.437	-1.937	-0.375	0.138	-0.385	-1.315	0.003
83	A	83	ASN	0	-0.046	-0.027	5.340	-0.345	-0.218	-0.001	-0.004	-0.122	0.000
84	A	84	ILE	0	0.049	0.022	2.489	-3.025	-0.855	3.685	-0.966	-4.890	0.000
85	A	85	ILE	0	-0.018	-0.007	5.334	0.418	0.418	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.127	0.038	4.446	-1.265	-1.137	-0.001	-0.018	-0.109	0.000
87	A	87	ARG	1	0.886	0.937	5.245	4.403	4.499	-0.001	-0.002	-0.093	0.000
88	A	88	ASN	0	-0.005	0.056	6.026	-0.217	-0.217	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	-0.016	8.011	0.400	0.400	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.053	-0.005	8.229	0.289	0.289	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.045	-0.039	11.129	0.221	0.221	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.066	-0.040	12.323	0.202	0.202	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.088	-0.039	13.487	0.140	0.140	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.044	0.024	15.535	0.087	0.087	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.030	-0.025	13.316	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.034	-0.027	15.345	0.029	0.029	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.062	-0.023	9.500	-0.053	-0.053	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.037	-0.010	13.957	0.042	0.042	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.858	-0.893	13.158	-2.022	-2.022	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.835	0.898	17.478	1.807	1.807	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.049	0.054	17.624	-0.141	-0.141	0.000	0.000	0.000	0.000
102	B	3	VAL	0	-0.002	0.010	13.214	0.080	0.080	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.047	-0.003	15.252	-0.259	-0.259	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.023	0.002	15.191	0.178	0.178	0.000	0.000	0.000	0.000
105	B	6	TRP	0	0.016	-0.008	13.562	-0.094	-0.094	0.000	0.000	0.000	0.000
106	B	7	GLN	0	-0.019	-0.007	10.664	0.288	0.288	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.958	0.986	6.778	1.541	1.541	0.000	0.000	0.000	0.000
108	B	9	PRO	0	0.001	0.018	8.162	0.647	0.647	0.000	0.000	0.000	0.000
109	B	10	LEU	0	0.027	0.007	7.823	-0.451	-0.451	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.017	-0.013	11.307	0.396	0.396	0.000	0.000	0.000	0.000
111	B	12	THR	0	-0.012	-0.018	13.515	-0.107	-0.107	0.000	0.000	0.000	0.000
112	B	13	ILE	0	-0.012	0.021	11.229	0.122	0.122	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.935	0.963	15.338	1.118	1.118	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.023	0.023	11.189	-0.059	-0.059	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.030	-0.004	15.614	0.134	0.134	0.000	0.000	0.000	0.000
116	B	17	GLY	0	0.009	0.013	18.182	0.033	0.033	0.000	0.000	0.000	0.000
117	B	18	GLN	0	-0.024	-0.022	16.993	0.110	0.110	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.018	-0.018	17.497	-0.104	-0.104	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.889	0.974	12.411	1.641	1.641	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.944	-0.952	8.873	-1.639	-1.639	0.000	0.000	0.000	0.000
121	B	22	ALA	0	0.024	-0.014	9.244	0.027	0.027	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.017	0.006	3.453	-0.452	0.676	0.054	-0.247	-0.935	0.001
123	B	24	LEU	0	-0.044	-0.025	5.998	-1.796	-1.796	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.666	-0.787	1.376	-66.081	-99.268	67.412	-26.799	-7.427	-0.119
125	B	26	THR	0	-0.066	-0.070	4.514	1.220	1.408	-0.001	-0.016	-0.171	0.000
126	B	27	GLY	0	0.024	0.002	2.781	2.322	3.135	0.210	-0.363	-0.660	0.002
127	B	28	ALA	0	-0.057	-0.008	2.118	3.212	1.597	13.158	-3.956	-7.588	-0.002
128	B	29	ASP	-1	-0.802	-0.891	2.348	-5.305	-3.380	2.727	-1.355	-3.296	0.015
129	B	30	ASP	-1	-0.972	-1.019	1.947	-12.777	-11.714	5.463	-2.701	-3.824	-0.004
130	B	31	THR	0	-0.023	-0.017	2.823	-2.534	-0.940	0.394	-0.769	-1.219	-0.013
131	B	32	VAL	0	-0.027	0.015	3.081	0.016	1.775	0.170	-0.454	-1.476	0.002
132	B	33	LEU	0	0.001	-0.028	4.625	-0.472	-0.351	0.000	-0.016	-0.105	0.000
133	B	34	GLU	-1	-0.893	-0.957	7.701	0.653	0.653	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.964	-0.983	8.668	0.293	0.293	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.030	0.010	12.163	-0.102	-0.102	0.000	0.000	0.000	0.000
136	B	37	SER	0	-0.016	-0.010	14.973	0.120	0.120	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.004	-0.011	13.090	-0.145	-0.145	0.000	0.000	0.000	0.000
138	B	39	PRO	0	-0.007	0.011	16.306	0.097	0.097	0.000	0.000	0.000	0.000
139	B	40	GLY	0	0.029	-0.001	17.649	0.024	0.024	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.935	0.965	17.146	0.754	0.754	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.034	0.030	12.566	-0.092	-0.092	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.930	0.952	12.348	0.488	0.488	0.000	0.000	0.000	0.000
143	B	44	PRO	0	0.024	0.025	11.364	-0.090	-0.090	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.909	0.970	5.177	0.816	0.816	0.000	0.000	0.000	0.000
145	B	46	MET	0	-0.013	-0.029	7.986	-0.061	-0.061	0.000	0.000	0.000	0.000
146	B	47	ILE	0	-0.015	0.020	2.389	-4.163	-1.836	3.632	-1.337	-4.622	0.018
147	B	48	GLY	0	0.063	-0.027	4.036	0.046	0.479	0.001	-0.081	-0.353	0.000
148	B	49	GLY	0	-0.007	-0.012	1.993	-4.341	-3.494	8.444	-4.821	-4.469	0.017
149	B	50	ILE	0	-0.004	0.011	2.036	-6.126	-19.777	34.512	-1.295	-19.566	0.036
150	B	51	GLY	0	-0.009	-0.013	3.942	-0.501	0.178	0.013	-0.158	-0.534	0.001
151	B	52	GLY	0	0.008	0.002	6.023	-2.448	-2.448	0.000	0.000	0.000	0.000
152	B	53	PHE	0	-0.029	0.037	5.836	1.784	1.784	0.000	0.000	0.000	0.000
153	B	54	ILE	0	0.011	0.048	5.523	-0.394	-0.394	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.934	0.959	8.342	-1.927	-1.927	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.012	0.002	5.107	-0.029	-0.029	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.940	0.967	8.325	-0.166	-0.166	0.000	0.000	0.000	0.000
157	B	58	GLN	0	-0.031	-0.022	6.835	-0.142	-0.142	0.000	0.000	0.000	0.000
158	B	59	TYR	0	0.022	0.022	8.797	0.273	0.273	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.853	-0.931	10.335	-1.621	-1.621	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.053	-0.054	12.497	0.247	0.247	0.000	0.000	0.000	0.000
161	B	62	ILE	0	0.039	0.004	12.945	0.195	0.195	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.050	-0.027	14.222	-0.176	-0.176	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.033	0.014	10.955	0.114	0.114	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.989	-0.997	14.748	-1.238	-1.238	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.070	0.037	11.882	-0.013	-0.013	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.025	-0.020	16.087	0.050	0.050	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.048	0.032	18.617	0.107	0.107	0.000	0.000	0.000	0.000
168	B	69	HIS	0	-0.024	-0.013	18.406	0.118	0.118	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.899	0.940	17.994	0.970	0.970	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.079	0.039	14.528	0.005	0.005	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.018	0.025	14.445	-0.105	-0.105	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.021	-0.013	11.154	-0.090	-0.090	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.024	-0.017	7.051	0.324	0.324	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.023	0.014	7.445	-0.765	-0.765	0.000	0.000	0.000	0.000
175	B	76	LEU	0	0.013	-0.003	3.075	0.187	0.763	0.057	-0.115	-0.517	0.000
176	B	77	VAL	0	-0.010	0.011	6.526	-0.043	-0.043	0.000	0.000	0.000	0.000
177	B	78	GLY	0	-0.003	-0.019	8.948	0.249	0.249	0.000	0.000	0.000	0.000
178	B	79	PRO	0	0.032	0.047	9.003	-0.272	-0.272	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.074	-0.012	3.756	0.919	1.384	0.004	-0.107	-0.361	0.000
180	B	81	PRO	0	0.055	0.023	1.932	-1.040	-1.420	2.972	-0.581	-2.010	-0.001
181	B	82	VAL	0	0.072	0.021	2.737	-2.688	-0.628	0.925	-0.622	-2.362	0.004
182	B	83	ASN	0	-0.073	-0.046	4.676	-0.233	-0.079	-0.001	-0.007	-0.146	0.000
183	B	84	ILE	0	0.036	0.019	2.366	-1.364	-1.404	7.213	-1.412	-5.761	0.001
184	B	85	ILE	0	-0.024	-0.007	5.326	0.479	0.479	0.000	0.000	0.000	0.000
185	B	86	GLY	0	0.133	0.057	4.335	-2.050	-1.933	-0.001	-0.027	-0.089	0.000
186	B	87	ARG	1	0.890	0.942	5.067	4.655	4.773	-0.001	-0.003	-0.114	0.000
187	B	88	ASN	0	0.044	0.062	5.896	-0.312	-0.312	0.000	0.000	0.000	0.000
188	B	89	LEU	0	-0.018	0.004	7.639	0.659	0.659	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.052	0.010	8.059	0.490	0.490	0.000	0.000	0.000	0.000
190	B	91	THR	0	-0.057	-0.037	10.236	0.432	0.432	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.032	-0.010	12.430	0.420	0.420	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.065	-0.029	13.418	0.213	0.213	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.011	0.021	15.519	0.121	0.121	0.000	0.000	0.000	0.000
194	B	95	ALA	0	-0.006	-0.022	12.884	0.070	0.070	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.038	-0.056	14.543	0.057	0.057	0.000	0.000	0.000	0.000
196	B	97	LEU	0	-0.033	0.007	9.072	-0.006	-0.006	0.000	0.000	0.000	0.000
197	B	98	ASN	0	0.011	-0.021	13.640	0.135	0.135	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.861	-0.900	13.728	-1.408	-1.408	0.000	0.000	0.000	0.000

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