FMO DATABASE

FMODB ID: N3JQQ

Calculation Name: 1BVE-AB-NMR60-Model11

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	-2282829.749869
FMO2-HF: Nuclear repulsion	2206352.603206
FMO2-HF: Total energy	-76477.146662
FMO2-MP2: Total energy	-76702.942341

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.
-156.724	-258.917	359.469	-118.942	-138.341	0.100

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.
-156.724	-258.917	359.469	-118.942	-138.341	-0.1

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 : -0.099 / q_NPA : -0.159

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	0.842	0.905	16.816	1.217	1.217	0.000	0.000	0.000	0.000
2	A	2	GLN	0	0.054	0.053	16.835	-0.138	-0.138	0.000	0.000	0.000	0.000
3	A	3	VAL	0	0.021	0.016	13.164	0.066	0.066	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.023	-0.006	14.657	-0.162	-0.162	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.007	0.009	10.629	-0.190	-0.190	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.019	0.010	10.940	-0.126	-0.126	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.036	-0.021	10.971	0.217	0.217	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.930	0.962	6.079	1.111	1.111	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.014	8.737	0.336	0.336	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.004	-0.003	7.444	-0.332	-0.332	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.025	-0.014	10.807	0.210	0.210	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.005	-0.016	12.891	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.011	-0.001	11.591	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.918	0.955	15.169	0.454	0.454	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.044	0.046	11.357	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.015	0.004	15.599	0.076	0.076	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.061	-0.028	18.201	0.036	0.036	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.017	0.005	16.929	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.002	-0.014	17.062	-0.079	-0.079	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.891	0.977	11.660	0.025	0.025	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.878	-0.936	9.765	-0.658	-0.658	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.011	-0.017	9.227	0.071	0.071	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.002	0.010	2.963	-0.582	0.557	0.225	-0.235	-1.129	0.001
24	A	24	LEU	0	-0.003	-0.016	5.799	-1.654	-1.654	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.727	-0.794	1.347	-66.220	-159.924	166.211	-66.792	-5.715	-0.148
26	A	26	THR	0	-0.069	-0.057	3.964	0.134	0.536	-0.002	-0.046	-0.354	0.000
27	A	27	GLY	0	0.087	0.035	2.364	0.970	2.043	1.419	-1.079	-1.414	0.006
28	A	28	ALA	0	-0.090	-0.021	2.057	5.886	-1.973	20.942	-4.673	-8.410	0.002
29	A	29	ASP	-1	-0.821	-0.932	2.113	0.564	1.116	1.775	-0.123	-2.204	0.005
30	A	30	ASP	-1	-0.895	-0.989	2.796	-1.334	0.343	0.278	-0.680	-1.275	0.007
31	A	31	THR	0	-0.076	-0.030	3.627	-3.467	-2.876	0.014	-0.251	-0.355	-0.002
32	A	32	VAL	0	-0.046	-0.006	2.953	-0.232	1.233	0.159	-0.311	-1.313	0.001
33	A	33	LEU	0	-0.014	-0.025	4.551	-0.487	-0.391	0.000	-0.015	-0.080	0.000
34	A	34	GLU	-1	-0.902	-0.958	6.510	1.090	1.090	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.952	-0.982	8.530	1.004	1.004	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.047	-0.013	11.881	-0.133	-0.133	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.035	-0.009	14.912	0.074	0.074	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.060	0.017	12.448	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.005	0.010	16.351	0.028	0.028	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.043	-0.036	17.595	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.942	0.962	17.271	-0.429	-0.429	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.051	0.043	12.519	0.034	0.034	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.962	0.967	11.742	-0.680	-0.680	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.024	0.007	10.510	0.147	0.147	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.936	0.989	4.624	-3.269	-3.159	-0.001	-0.003	-0.106	0.000
46	A	46	MET	0	-0.025	-0.025	7.579	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.024	0.009	2.345	-2.214	-2.405	7.579	-1.347	-6.040	0.015
48	A	48	GLY	0	0.063	-0.012	4.267	0.209	0.564	0.000	-0.066	-0.290	0.000
49	A	49	GLY	0	-0.019	-0.009	2.077	-5.024	-3.828	8.016	-4.576	-4.636	0.020
50	A	50	ILE	0	-0.016	0.000	1.976	-5.512	-19.929	36.018	-1.786	-19.815	0.039
51	A	51	GLY	0	0.030	-0.012	3.976	0.127	0.881	0.008	-0.159	-0.603	0.001
52	A	52	GLY	0	0.002	0.004	6.511	-1.861	-1.861	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.009	0.029	6.175	1.481	1.481	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.011	0.052	5.602	-0.640	-0.640	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.937	0.953	7.741	-2.217	-2.217	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.011	0.010	4.887	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.848	0.919	8.196	-1.464	-1.464	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.004	0.006	7.885	0.206	0.206	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.010	0.006	8.727	-0.114	-0.114	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.791	-0.890	10.868	0.683	0.683	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.057	-0.048	13.034	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.019	0.004	11.721	0.017	0.017	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.042	-0.042	14.253	-0.083	-0.083	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.036	0.000	10.603	0.032	0.032	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.988	-1.000	14.555	-0.559	-0.559	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.074	0.042	12.460	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.043	-0.028	16.632	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.080	0.048	19.209	0.089	0.089	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.046	-0.028	18.048	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.936	0.961	18.389	0.259	0.259	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.069	0.047	14.899	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.010	0.022	15.113	0.024	0.024	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.017	0.006	11.389	-0.058	-0.058	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.047	-0.047	7.548	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.005	0.001	7.403	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.013	-0.010	3.219	-0.340	0.342	0.069	-0.120	-0.631	0.000
77	A	77	VAL	0	0.019	0.018	6.708	-0.185	-0.185	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.004	-0.028	8.952	0.181	0.181	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.026	0.011	8.957	-0.284	-0.284	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.082	-0.007	3.951	0.674	1.139	0.004	-0.106	-0.363	0.000
81	A	81	PRO	0	0.042	0.018	1.969	-1.105	-1.245	2.660	-0.511	-2.010	-0.002
82	A	82	VAL	0	0.098	0.040	2.913	-2.856	-0.633	0.824	-0.646	-2.401	0.005
83	A	83	ASN	0	-0.039	-0.024	4.760	-0.115	0.079	-0.001	-0.009	-0.184	0.000
84	A	84	ILE	0	0.021	0.004	2.043	-2.832	-2.086	7.027	-1.761	-6.012	0.004
85	A	85	ILE	0	0.014	0.020	5.183	0.874	1.128	-0.001	-0.006	-0.247	0.000
86	A	86	GLY	0	0.126	0.042	5.007	-1.343	-1.343	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.909	0.941	5.852	2.900	2.900	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.009	0.044	6.617	-0.379	-0.379	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.015	-0.007	8.609	0.158	0.158	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.042	0.012	7.629	0.107	0.107	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.062	-0.034	11.698	0.150	0.150	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.046	-0.011	13.369	0.177	0.177	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.061	-0.014	13.318	0.078	0.078	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.012	0.011	16.651	0.018	0.018	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.008	-0.011	12.932	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.078	-0.057	14.877	0.091	0.091	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.008	0.008	9.527	-0.068	-0.068	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.017	-0.026	13.920	0.074	0.074	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.841	-0.890	12.541	-1.297	-1.297	0.000	0.000	0.000	0.000
100	B	1	PRO	1	0.812	0.898	17.730	1.189	1.189	0.000	0.000	0.000	0.000
101	B	2	GLN	0	0.077	0.060	17.852	-0.101	-0.101	0.000	0.000	0.000	0.000
102	B	3	VAL	0	0.008	0.015	13.679	0.086	0.086	0.000	0.000	0.000	0.000
103	B	4	THR	0	0.043	0.001	15.722	-0.117	-0.117	0.000	0.000	0.000	0.000
104	B	5	LEU	0	-0.031	-0.004	15.848	0.101	0.101	0.000	0.000	0.000	0.000
105	B	6	TRP	0	-0.005	-0.026	13.242	-0.071	-0.071	0.000	0.000	0.000	0.000
106	B	7	GLN	0	0.007	0.009	10.660	0.166	0.166	0.000	0.000	0.000	0.000
107	B	8	ARG	1	0.954	0.985	7.012	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	9	PRO	0	-0.020	0.014	8.214	0.399	0.399	0.000	0.000	0.000	0.000
109	B	10	LEU	0	0.032	0.002	7.207	-0.312	-0.312	0.000	0.000	0.000	0.000
110	B	11	VAL	0	-0.036	-0.020	10.902	0.216	0.216	0.000	0.000	0.000	0.000
111	B	12	THR	0	-0.022	-0.016	12.877	-0.062	-0.062	0.000	0.000	0.000	0.000
112	B	13	ILE	0	0.027	0.021	11.409	0.022	0.022	0.000	0.000	0.000	0.000
113	B	14	LYS	1	0.977	0.968	14.827	0.609	0.609	0.000	0.000	0.000	0.000
114	B	15	ILE	0	0.028	0.042	11.477	-0.027	-0.027	0.000	0.000	0.000	0.000
115	B	16	GLY	0	0.009	0.008	15.813	0.090	0.090	0.000	0.000	0.000	0.000
116	B	17	GLY	0	-0.060	-0.037	18.384	0.061	0.061	0.000	0.000	0.000	0.000
117	B	18	GLN	0	-0.010	-0.002	16.062	0.102	0.102	0.000	0.000	0.000	0.000
118	B	19	LEU	0	-0.024	-0.026	15.843	-0.073	-0.073	0.000	0.000	0.000	0.000
119	B	20	LYS	1	0.892	0.980	9.344	0.334	0.334	0.000	0.000	0.000	0.000
120	B	21	GLU	-1	-0.874	-0.940	8.581	-0.617	-0.617	0.000	0.000	0.000	0.000
121	B	22	ALA	0	-0.011	-0.004	8.786	0.042	0.042	0.000	0.000	0.000	0.000
122	B	23	LEU	0	-0.052	-0.006	2.925	-1.427	0.178	0.326	-0.471	-1.460	0.002
123	B	24	LEU	0	-0.033	-0.027	5.755	-0.967	-0.967	0.000	0.000	0.000	0.000
124	B	25	ASP	-1	-0.588	-0.809	2.196	-39.269	-35.233	23.801	-12.811	-15.026	-0.134
125	B	26	THR	0	-0.055	-0.042	4.506	0.422	0.648	-0.001	-0.012	-0.213	0.000
126	B	27	GLY	0	0.002	0.020	2.598	0.991	2.135	0.386	-0.908	-0.622	-0.003
127	B	28	ALA	0	-0.026	0.004	2.128	2.523	-1.041	15.109	-4.163	-7.383	0.001
128	B	29	ASP	-1	-0.879	-0.959	2.271	-6.095	-4.756	2.328	-1.114	-2.554	0.013
129	B	30	ASP	-1	-0.916	-0.986	2.555	-8.153	-5.782	0.503	-1.137	-1.737	0.004
130	B	31	THR	0	-0.090	-0.051	3.505	-1.234	-0.452	0.025	-0.350	-0.457	-0.003
131	B	32	VAL	0	-0.024	-0.001	2.994	-0.532	1.060	0.134	-0.392	-1.334	0.002
132	B	33	LEU	0	-0.001	-0.020	4.699	-0.131	-0.022	-0.001	-0.011	-0.097	0.000
133	B	34	GLU	-1	-0.957	-0.970	5.902	0.458	0.458	0.000	0.000	0.000	0.000
134	B	35	GLU	-1	-0.959	-0.990	7.710	0.127	0.127	0.000	0.000	0.000	0.000
135	B	36	MET	0	-0.010	-0.002	11.213	-0.115	-0.115	0.000	0.000	0.000	0.000
136	B	37	SER	0	0.000	0.009	14.110	0.039	0.039	0.000	0.000	0.000	0.000
137	B	38	LEU	0	0.009	0.006	13.122	-0.086	-0.086	0.000	0.000	0.000	0.000
138	B	39	PRO	0	0.020	0.003	17.536	0.068	0.068	0.000	0.000	0.000	0.000
139	B	40	GLY	0	-0.030	-0.023	18.397	-0.023	-0.023	0.000	0.000	0.000	0.000
140	B	41	ARG	1	0.968	0.978	17.353	0.343	0.343	0.000	0.000	0.000	0.000
141	B	42	TRP	0	0.032	0.040	13.162	-0.040	-0.040	0.000	0.000	0.000	0.000
142	B	43	LYS	1	0.926	0.953	12.188	0.353	0.353	0.000	0.000	0.000	0.000
143	B	44	PRO	0	0.000	0.007	11.550	-0.019	-0.019	0.000	0.000	0.000	0.000
144	B	45	LYS	1	0.971	0.984	6.173	0.933	0.933	0.000	0.000	0.000	0.000
145	B	46	MET	0	-0.073	-0.029	7.818	0.241	0.241	0.000	0.000	0.000	0.000
146	B	47	ILE	0	0.005	0.027	2.765	-3.808	-1.017	0.974	-0.958	-2.806	0.011
147	B	48	GLY	0	0.073	0.000	4.460	0.385	0.643	0.000	-0.039	-0.219	0.000
148	B	49	GLY	0	-0.020	-0.001	2.206	-3.863	-2.145	4.533	-2.917	-3.334	0.017
149	B	50	ILE	0	-0.016	-0.003	1.980	-7.251	-20.661	36.716	-4.030	-19.278	0.041
150	B	51	GLY	0	0.005	-0.021	3.945	0.003	0.661	0.007	-0.129	-0.536	0.001
151	B	52	GLY	0	0.012	0.007	6.270	-2.095	-2.095	0.000	0.000	0.000	0.000
152	B	53	PHE	0	-0.016	0.010	6.235	1.652	1.652	0.000	0.000	0.000	0.000
153	B	54	ILE	0	0.005	0.047	5.582	-0.723	-0.723	0.000	0.000	0.000	0.000
154	B	55	LYS	1	0.955	0.961	7.866	-1.334	-1.334	0.000	0.000	0.000	0.000
155	B	56	VAL	0	0.024	0.016	5.562	0.025	0.025	0.000	0.000	0.000	0.000
156	B	57	ARG	1	0.891	0.938	8.921	-0.355	-0.355	0.000	0.000	0.000	0.000
157	B	58	GLN	0	-0.024	-0.010	8.201	-0.327	-0.327	0.000	0.000	0.000	0.000
158	B	59	TYR	0	0.016	0.015	9.298	0.234	0.234	0.000	0.000	0.000	0.000
159	B	60	ASP	-1	-0.858	-0.930	11.330	-1.302	-1.302	0.000	0.000	0.000	0.000
160	B	61	GLN	0	-0.068	-0.049	13.315	0.095	0.095	0.000	0.000	0.000	0.000
161	B	62	ILE	0	0.010	0.000	12.816	0.144	0.144	0.000	0.000	0.000	0.000
162	B	63	LEU	0	-0.044	-0.055	14.336	-0.100	-0.100	0.000	0.000	0.000	0.000
163	B	64	ILE	0	0.027	0.008	10.762	0.084	0.084	0.000	0.000	0.000	0.000
164	B	65	GLU	-1	-0.949	-0.986	14.694	-0.756	-0.756	0.000	0.000	0.000	0.000
165	B	66	ILE	0	0.053	0.026	12.445	-0.029	-0.029	0.000	0.000	0.000	0.000
166	B	67	CYS	0	-0.070	-0.041	16.434	0.034	0.034	0.000	0.000	0.000	0.000
167	B	68	GLY	0	0.011	0.016	18.637	0.075	0.075	0.000	0.000	0.000	0.000
168	B	69	HIS	0	0.008	0.011	19.816	0.064	0.064	0.000	0.000	0.000	0.000
169	B	70	LYS	1	0.946	0.967	18.971	0.511	0.511	0.000	0.000	0.000	0.000
170	B	71	ALA	0	0.033	0.032	15.106	0.015	0.015	0.000	0.000	0.000	0.000
171	B	72	ILE	0	-0.048	0.011	15.211	0.069	0.069	0.000	0.000	0.000	0.000
172	B	73	GLY	0	0.066	0.046	11.459	-0.039	-0.039	0.000	0.000	0.000	0.000
173	B	74	THR	0	-0.005	-0.007	7.982	0.290	0.290	0.000	0.000	0.000	0.000
174	B	75	VAL	0	0.011	0.010	7.507	-0.492	-0.492	0.000	0.000	0.000	0.000
175	B	76	LEU	0	-0.042	-0.022	3.577	0.127	0.561	0.014	-0.076	-0.373	0.000
176	B	77	VAL	0	0.043	0.040	7.097	0.099	0.099	0.000	0.000	0.000	0.000
177	B	78	GLY	0	0.007	-0.031	9.401	0.111	0.111	0.000	0.000	0.000	0.000
178	B	79	PRO	0	-0.026	0.008	8.421	-0.226	-0.226	0.000	0.000	0.000	0.000
179	B	80	THR	0	-0.062	-0.020	3.309	0.444	1.417	0.024	-0.327	-0.670	-0.002
180	B	81	PRO	0	0.066	0.033	1.969	-0.704	-2.158	5.579	-0.967	-3.157	-0.001
181	B	82	VAL	0	0.073	0.029	2.582	-3.058	-0.884	1.982	-0.852	-3.304	0.003
182	B	83	ASN	0	0.006	-0.040	4.408	-0.153	0.046	0.000	-0.012	-0.187	0.000
183	B	84	ILE	0	0.029	0.026	2.222	0.156	-3.958	13.809	-1.943	-7.752	-0.006
184	B	85	ILE	0	-0.014	0.002	5.384	-0.249	-0.084	-0.001	-0.006	-0.159	0.000
185	B	86	GLY	0	0.121	0.045	4.757	-0.722	-0.610	-0.001	-0.016	-0.096	0.000
186	B	87	ARG	1	0.869	0.930	5.646	4.485	4.485	0.000	0.000	0.000	0.000
187	B	88	ASN	0	0.020	0.072	6.462	-0.056	-0.056	0.000	0.000	0.000	0.000
188	B	89	LEU	0	-0.003	-0.010	8.196	0.398	0.398	0.000	0.000	0.000	0.000
189	B	90	LEU	0	-0.027	0.003	8.257	0.312	0.312	0.000	0.000	0.000	0.000
190	B	91	THR	0	0.003	-0.018	11.018	0.215	0.215	0.000	0.000	0.000	0.000
191	B	92	GLN	0	-0.115	-0.063	13.185	0.142	0.142	0.000	0.000	0.000	0.000
192	B	93	ILE	0	-0.051	-0.015	13.510	0.129	0.129	0.000	0.000	0.000	0.000
193	B	94	GLY	0	0.037	0.024	16.088	0.083	0.083	0.000	0.000	0.000	0.000
194	B	95	ALA	0	0.007	-0.024	13.168	0.056	0.056	0.000	0.000	0.000	0.000
195	B	96	THR	0	-0.085	-0.043	15.166	0.049	0.049	0.000	0.000	0.000	0.000
196	B	97	LEU	0	0.009	0.000	9.126	-0.035	-0.035	0.000	0.000	0.000	0.000
197	B	98	ASN	0	-0.018	-0.027	13.699	-0.008	-0.008	0.000	0.000	0.000	0.000
198	B	99	PHE	-1	-0.831	-0.900	11.775	-1.247	-1.247	0.000	0.000	0.000	0.000

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