FMO DATABASE

FMODB ID: YZ982

Calculation Name: 1HAR-A-Xray372

Preferred Name: Gag-Pol polyprotein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1HAR

Chain ID: A

ChEMBL ID: CHEMBL5823

UniProt ID: P03366

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2133294.028347
FMO2-HF: Nuclear repulsion	2056654.211724
FMO2-HF: Total energy	-76639.816623
FMO2-MP2: Total energy	-76865.86408

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:PRO)

Summations of interaction energy for fragment #1(A:1:PRO)

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.
-6.807	-0.262	2.881	-3.717	-5.707	-0.024

Interaction energy analysis for fragmet #1(A:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.018

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].
3	A	3	SER	0	-0.040	-0.030	3.818	-0.157	1.754	-0.014	-0.869	-1.027	0.001
4	A	4	PRO	0	-0.038	-0.007	5.450	0.294	0.294	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.044	-0.028	8.041	0.164	0.164	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.935	-0.970	10.772	-0.317	-0.317	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.017	0.004	13.537	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.027	-0.019	15.006	0.043	0.043	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.034	-0.012	18.182	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.017	-0.009	18.955	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.933	0.965	22.043	0.146	0.146	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.004	0.001	25.152	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.856	0.924	27.222	0.076	0.076	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.032	-0.010	30.369	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.011	0.007	33.352	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.071	-0.003	30.491	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.724	-0.833	30.017	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.040	0.006	26.932	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.060	-0.026	25.016	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.912	0.936	27.548	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.020	-0.001	27.922	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.036	0.027	28.542	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.017	-0.010	25.107	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.010	0.007	26.221	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.060	0.035	28.912	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.029	-0.011	24.744	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.023	0.000	28.897	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.086	0.039	27.987	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.003	0.005	27.326	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.898	0.939	24.506	-0.065	-0.065	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.001	0.012	23.294	0.014	0.014	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.026	0.015	22.694	0.017	0.017	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.002	0.002	21.169	0.024	0.024	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.008	-0.004	18.880	0.035	0.035	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.023	0.019	17.748	0.035	0.035	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.003	0.030	17.393	0.032	0.032	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.017	0.003	13.776	0.063	0.063	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.041	-0.041	13.079	0.071	0.071	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.001	0.004	13.213	0.020	0.020	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.819	-0.904	10.400	0.915	0.915	0.000	0.000	0.000	0.000
41	A	41	MET	0	0.000	-0.001	8.918	0.162	0.162	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.811	-0.885	8.882	0.312	0.312	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.802	0.905	9.012	-1.181	-1.181	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.891	-0.939	4.879	4.081	4.081	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.007	0.008	5.065	-0.093	-0.063	-0.001	0.000	-0.029	0.000
46	A	46	LYS	1	0.844	0.917	4.553	-3.728	-3.595	-0.001	-0.017	-0.115	0.000
47	A	47	ILE	0	-0.043	-0.013	8.290	-0.166	-0.166	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.010	-0.007	11.754	0.043	0.043	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.863	0.930	14.327	-0.269	-0.269	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.060	-0.021	17.808	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.043	0.028	20.528	0.011	0.011	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.056	-0.037	24.058	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.870	-0.933	23.663	0.024	0.024	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.012	0.003	21.519	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.008	-0.004	25.374	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.058	-0.042	24.430	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.009	-0.016	24.536	0.018	0.018	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.020	0.026	22.396	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.028	-0.003	23.491	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.018	0.002	19.816	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.020	-0.025	21.763	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.070	0.042	21.258	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.012	0.009	20.639	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	71	TRP	0	-0.035	-0.031	19.337	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.068	0.041	17.120	0.034	0.034	0.000	0.000	0.000	0.000
66	A	73	LYS	1	0.903	0.960	15.320	-0.155	-0.155	0.000	0.000	0.000	0.000
67	A	74	LEU	0	0.002	0.000	17.188	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	75	VAL	0	0.008	0.007	17.369	0.014	0.014	0.000	0.000	0.000	0.000
69	A	76	ASP	-1	-0.779	-0.864	20.259	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	77	PHE	0	0.016	0.000	17.471	0.000	0.000	0.000	0.000	0.000	0.000
71	A	78	ARG	1	0.862	0.910	23.057	0.002	0.002	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.773	-0.857	26.570	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	80	LEU	0	0.043	0.022	21.051	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	81	ASN	0	0.015	0.002	22.315	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	82	LYS	1	0.840	0.904	25.184	0.030	0.030	0.000	0.000	0.000	0.000
76	A	83	ARG	1	0.805	0.881	27.409	0.038	0.038	0.000	0.000	0.000	0.000
77	A	84	THR	0	0.014	0.021	22.571	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	85	GLN	0	0.031	0.029	24.495	0.005	0.005	0.000	0.000	0.000	0.000
79	A	86	ASP	-1	-0.853	-0.920	25.555	-0.106	-0.106	0.000	0.000	0.000	0.000
80	A	87	PHE	0	0.015	0.019	21.281	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	88	TRP	0	0.000	0.002	24.414	0.017	0.017	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.871	-0.940	22.829	-0.205	-0.205	0.000	0.000	0.000	0.000
83	A	90	VAL	0	-0.048	-0.017	23.010	0.008	0.008	0.000	0.000	0.000	0.000
84	A	104	LYS	1	0.828	0.898	28.276	0.106	0.106	0.000	0.000	0.000	0.000
85	A	105	SER	0	-0.045	-0.006	25.401	0.009	0.009	0.000	0.000	0.000	0.000
86	A	106	VAL	0	0.010	-0.025	23.431	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	107	THR	0	-0.042	-0.008	18.162	0.014	0.014	0.000	0.000	0.000	0.000
88	A	108	VAL	0	0.031	0.018	18.786	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	109	LEU	0	-0.076	-0.032	13.202	0.016	0.016	0.000	0.000	0.000	0.000
90	A	110	ASP	-1	-0.796	-0.885	13.699	-0.194	-0.194	0.000	0.000	0.000	0.000
91	A	111	VAL	0	-0.087	-0.061	10.616	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	112	GLY	0	0.097	0.049	10.646	-0.112	-0.112	0.000	0.000	0.000	0.000
93	A	113	ASP	-1	-0.908	-0.975	8.070	0.199	0.199	0.000	0.000	0.000	0.000
94	A	114	ALA	0	-0.035	-0.013	6.098	-0.101	-0.101	0.000	0.000	0.000	0.000
95	A	115	TYR	0	-0.056	-0.067	7.107	-0.322	-0.322	0.000	0.000	0.000	0.000
96	A	116	PHE	0	-0.057	-0.025	6.544	-0.094	-0.094	0.000	0.000	0.000	0.000
97	A	117	SER	0	0.013	0.000	2.349	-0.243	1.140	0.219	-0.737	-0.865	-0.003
98	A	118	VAL	0	-0.002	0.005	4.885	-0.189	-0.145	-0.001	-0.010	-0.032	0.000
99	A	119	PRO	0	0.024	0.013	8.260	0.246	0.246	0.000	0.000	0.000	0.000
100	A	120	LEU	0	-0.044	-0.011	10.398	0.063	0.063	0.000	0.000	0.000	0.000
101	A	121	ASP	-1	-0.811	-0.928	13.732	-0.175	-0.175	0.000	0.000	0.000	0.000
102	A	122	GLU	-1	-0.808	-0.912	14.825	-0.160	-0.160	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.849	-0.913	17.371	-0.066	-0.066	0.000	0.000	0.000	0.000
104	A	124	PHE	0	-0.030	-0.016	18.974	0.023	0.023	0.000	0.000	0.000	0.000
105	A	125	ARG	1	0.789	0.908	13.625	0.217	0.217	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.864	0.934	17.898	0.097	0.097	0.000	0.000	0.000	0.000
107	A	127	TYR	0	-0.008	-0.012	20.917	0.017	0.017	0.000	0.000	0.000	0.000
108	A	128	THR	0	-0.066	-0.040	17.269	0.008	0.008	0.000	0.000	0.000	0.000
109	A	129	ALA	0	-0.006	0.011	19.201	0.016	0.016	0.000	0.000	0.000	0.000
110	A	130	PHE	0	0.009	-0.005	15.969	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	131	THR	0	0.003	-0.020	21.103	0.011	0.011	0.000	0.000	0.000	0.000
112	A	132	ILE	0	-0.019	0.003	18.344	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	133	PRO	0	-0.005	-0.022	22.755	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	134	SER	0	0.053	0.043	25.916	0.017	0.017	0.000	0.000	0.000	0.000
115	A	135	ILE	0	-0.023	-0.014	28.200	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	136	ASN	0	0.015	-0.009	30.068	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	137	ASN	0	-0.081	-0.042	32.260	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	138	GLU	-1	-0.913	-0.934	32.262	0.069	0.069	0.000	0.000	0.000	0.000
119	A	139	THR	0	-0.014	-0.020	28.413	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	140	PRO	0	0.041	0.000	28.252	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	141	GLY	0	-0.031	0.004	25.755	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	142	ILE	0	-0.034	-0.013	19.625	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	143	ARG	1	0.840	0.912	21.442	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	144	TYR	0	0.011	-0.031	15.147	0.006	0.006	0.000	0.000	0.000	0.000
125	A	145	GLN	0	0.034	0.015	15.938	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	146	TYR	0	0.045	0.010	12.163	0.062	0.062	0.000	0.000	0.000	0.000
127	A	147	ASN	0	-0.005	-0.020	10.089	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	148	VAL	0	-0.012	0.014	7.211	-0.077	-0.077	0.000	0.000	0.000	0.000
129	A	149	LEU	0	-0.025	-0.012	10.516	0.160	0.160	0.000	0.000	0.000	0.000
130	A	150	PRO	0	0.005	0.015	11.515	0.024	0.024	0.000	0.000	0.000	0.000
131	A	151	GLN	0	0.053	0.036	12.111	0.021	0.021	0.000	0.000	0.000	0.000
132	A	152	GLY	0	0.020	0.008	15.232	0.036	0.036	0.000	0.000	0.000	0.000
133	A	153	TRP	0	-0.056	-0.025	16.670	0.016	0.016	0.000	0.000	0.000	0.000
134	A	154	LYS	1	0.774	0.849	18.985	0.092	0.092	0.000	0.000	0.000	0.000
135	A	155	GLY	0	0.068	0.020	19.576	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	156	SER	0	-0.049	-0.031	14.493	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	157	PRO	0	0.077	0.041	15.429	-0.059	-0.059	0.000	0.000	0.000	0.000
138	A	158	ALA	0	0.037	0.023	17.244	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	159	ILE	0	-0.027	-0.025	14.257	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	160	PHE	0	0.050	0.037	9.216	-0.044	-0.044	0.000	0.000	0.000	0.000
141	A	161	GLN	0	0.064	0.044	13.798	-0.061	-0.061	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.046	-0.010	16.456	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	163	SER	0	-0.015	-0.022	12.187	0.006	0.006	0.000	0.000	0.000	0.000
144	A	164	MET	0	0.005	0.011	10.598	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	165	THR	0	-0.056	-0.045	13.618	0.033	0.033	0.000	0.000	0.000	0.000
146	A	166	LYS	1	0.939	0.969	15.013	0.409	0.409	0.000	0.000	0.000	0.000
147	A	167	ILE	0	0.039	0.031	9.272	0.038	0.038	0.000	0.000	0.000	0.000
148	A	168	LEU	0	-0.029	-0.012	13.253	0.046	0.046	0.000	0.000	0.000	0.000
149	A	169	ALA	0	-0.006	0.015	15.702	0.047	0.047	0.000	0.000	0.000	0.000
150	A	170	PRO	0	0.006	-0.008	15.746	0.036	0.036	0.000	0.000	0.000	0.000
151	A	171	PHE	0	0.012	0.010	15.837	0.024	0.024	0.000	0.000	0.000	0.000
152	A	172	LYS	1	0.960	0.966	18.001	0.336	0.336	0.000	0.000	0.000	0.000
153	A	173	ALA	0	-0.042	-0.008	20.788	0.023	0.023	0.000	0.000	0.000	0.000
154	A	174	ALA	0	-0.005	-0.004	20.671	0.019	0.019	0.000	0.000	0.000	0.000
155	A	175	ASN	0	-0.010	0.015	19.468	0.035	0.035	0.000	0.000	0.000	0.000
156	A	176	PRO	0	0.021	0.019	23.083	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	177	ASP	-1	-0.878	-0.948	25.252	-0.138	-0.138	0.000	0.000	0.000	0.000
158	A	178	ILE	0	-0.048	-0.033	20.868	0.006	0.006	0.000	0.000	0.000	0.000
159	A	179	VAL	0	-0.015	-0.004	23.725	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	180	ILE	0	-0.032	-0.020	17.351	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	181	TYR	0	-0.015	-0.013	20.680	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	182	GLN	0	-0.002	-0.013	14.929	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	183	TYR	0	-0.004	0.022	19.338	0.019	0.019	0.000	0.000	0.000	0.000
164	A	184	MET	0	-0.007	-0.015	17.540	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	185	ASP	-1	-0.807	-0.888	14.437	-0.230	-0.230	0.000	0.000	0.000	0.000
166	A	186	ASP	-1	-0.804	-0.862	14.845	-0.178	-0.178	0.000	0.000	0.000	0.000
167	A	187	LEU	0	-0.058	-0.049	13.846	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	188	TYR	0	-0.080	-0.060	16.868	0.031	0.031	0.000	0.000	0.000	0.000
169	A	189	VAL	0	-0.008	-0.013	17.386	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	190	GLY	0	0.036	0.020	20.634	0.020	0.020	0.000	0.000	0.000	0.000
171	A	191	SER	0	-0.010	-0.019	24.187	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	192	ASP	-1	-0.812	-0.905	26.301	-0.089	-0.089	0.000	0.000	0.000	0.000
173	A	193	LEU	0	-0.005	0.020	24.674	0.009	0.009	0.000	0.000	0.000	0.000
174	A	194	ALA	0	0.033	0.013	28.366	0.002	0.002	0.000	0.000	0.000	0.000
175	A	195	ILE	0	0.064	0.009	26.028	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	196	GLY	0	0.007	0.013	25.083	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	197	ALA	0	0.039	0.014	24.209	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	198	HIS	0	0.059	0.044	21.891	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	199	ARG	1	0.819	0.891	16.943	0.091	0.091	0.000	0.000	0.000	0.000
180	A	200	THR	0	0.023	-0.012	19.296	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	201	LYS	1	0.860	0.944	18.747	0.140	0.140	0.000	0.000	0.000	0.000
182	A	202	ILE	0	-0.027	-0.013	15.981	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	203	GLU	-1	-0.782	-0.863	14.285	-0.210	-0.210	0.000	0.000	0.000	0.000
184	A	204	GLU	-1	-0.919	-0.952	13.955	-0.217	-0.217	0.000	0.000	0.000	0.000
185	A	205	LEU	0	-0.050	-0.016	13.404	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	206	ARG	1	0.847	0.884	10.691	0.117	0.117	0.000	0.000	0.000	0.000
187	A	207	GLN	0	0.004	0.004	9.139	-0.150	-0.150	0.000	0.000	0.000	0.000
188	A	208	HIS	0	-0.056	-0.038	9.645	-0.055	-0.055	0.000	0.000	0.000	0.000
189	A	209	LEU	0	-0.008	-0.020	8.186	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	210	LEU	0	0.035	0.029	3.867	-0.529	-0.340	0.001	-0.030	-0.160	0.000
191	A	211	ARG	1	0.893	0.954	5.129	0.093	0.167	-0.001	0.000	-0.073	0.000
192	A	212	TRP	0	-0.040	-0.013	6.547	0.119	0.119	0.000	0.000	0.000	0.000
193	A	213	GLY	0	0.029	0.022	2.406	-0.562	-0.083	1.033	-0.760	-0.753	0.000
194	A	214	LEU	0	0.005	0.004	2.559	-5.789	-4.093	1.327	-1.115	-1.908	-0.022
195	A	215	THR	0	0.010	0.006	2.675	0.137	0.750	0.320	-0.178	-0.755	0.000
196	A	216	THR	0	0.034	0.030	5.228	0.333	0.326	-0.001	-0.001	0.010	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:PRO)