FMO DATABASE

FMODB ID: 52R1Z

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	OptH
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	-2134160.464953
FMO2-HF: Nuclear repulsion	2057521.861318
FMO2-HF: Total energy	-76638.603635
FMO2-MP2: Total energy	-76864.704053

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.
-4.835	-0.422	6.208	-4.032	-6.584	-0.031

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 : -0.013 / q_NPA : -0.016

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	-0.042	-0.015	3.818	-0.364	1.718	-0.010	-0.971	-1.100	0.001
4	A	4	PRO	0	-0.029	-0.003	5.288	0.214	0.298	-0.001	-0.003	-0.079	0.000
5	A	5	ILE	0	-0.041	-0.030	7.877	0.178	0.178	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.934	-0.973	10.602	-0.340	-0.340	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.011	0.007	13.024	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.029	-0.011	14.814	0.047	0.047	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.018	-0.001	17.996	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.015	-0.006	19.073	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.947	0.974	21.994	0.166	0.166	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.011	0.002	25.177	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.875	0.931	27.135	0.094	0.094	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.033	-0.007	30.289	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.001	0.012	33.275	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.062	-0.010	30.273	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.776	-0.867	30.021	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.007	-0.004	26.896	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.068	-0.026	24.879	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.994	0.978	27.509	0.023	0.023	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.015	0.003	27.712	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.034	0.024	28.420	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.005	0.006	25.280	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.018	0.004	25.474	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.036	0.024	28.726	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.024	-0.011	24.488	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.002	-0.005	28.585	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.099	0.042	27.844	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.011	0.005	27.085	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.938	0.964	24.317	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.015	0.015	23.139	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.024	0.016	22.730	0.016	0.016	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.001	0.002	20.995	0.025	0.025	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.005	-0.011	18.771	0.034	0.034	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.018	0.016	17.784	0.031	0.031	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.012	0.036	17.422	0.032	0.032	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.015	0.005	13.656	0.064	0.064	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.047	-0.042	13.116	0.064	0.064	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.011	0.002	13.240	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.889	-0.959	10.503	0.821	0.821	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.012	-0.003	8.960	0.175	0.175	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.882	-0.960	8.905	0.307	0.307	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.890	0.970	8.445	-1.443	-1.443	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.978	-1.001	4.810	3.594	3.594	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.012	0.012	5.071	-0.145	-0.101	-0.001	0.000	-0.042	0.000
46	A	46	LYS	1	0.894	0.961	4.391	-2.478	-2.349	-0.001	-0.014	-0.114	0.000
47	A	47	ILE	0	-0.052	-0.018	8.309	-0.163	-0.163	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.027	0.013	11.763	0.049	0.049	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.931	0.973	14.333	-0.245	-0.245	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.051	-0.016	17.816	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.046	0.028	20.533	0.012	0.012	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.052	-0.035	24.060	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.881	-0.940	23.782	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.022	0.006	21.657	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.016	-0.010	25.380	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.067	-0.039	24.448	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.011	-0.014	24.563	0.017	0.017	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.021	0.027	22.234	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.027	-0.004	23.308	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.054	0.012	19.374	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.040	-0.039	21.586	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.029	0.034	21.070	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.000	-0.003	20.096	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	71	TRP	0	-0.034	-0.033	19.127	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.072	0.044	16.930	0.033	0.033	0.000	0.000	0.000	0.000
66	A	73	LYS	1	0.897	0.944	14.981	-0.111	-0.111	0.000	0.000	0.000	0.000
67	A	74	LEU	0	0.017	0.007	17.012	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	75	VAL	0	0.004	0.001	17.207	0.017	0.017	0.000	0.000	0.000	0.000
69	A	76	ASP	-1	-0.866	-0.932	20.087	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	77	PHE	0	0.029	0.003	17.301	0.002	0.002	0.000	0.000	0.000	0.000
71	A	78	ARG	1	0.938	0.980	22.910	0.019	0.019	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.871	-0.950	26.432	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	80	LEU	0	0.029	0.021	20.871	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	81	ASN	0	0.032	0.006	22.303	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	82	LYS	1	0.879	0.950	25.072	0.045	0.045	0.000	0.000	0.000	0.000
76	A	83	ARG	1	0.850	0.913	27.373	0.055	0.055	0.000	0.000	0.000	0.000
77	A	84	THR	0	0.022	0.036	22.505	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	85	GLN	0	-0.001	0.018	24.567	0.007	0.007	0.000	0.000	0.000	0.000
79	A	86	ASP	-1	-0.837	-0.919	25.492	-0.125	-0.125	0.000	0.000	0.000	0.000
80	A	87	PHE	0	0.011	0.006	21.059	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	88	TRP	0	0.000	0.001	24.398	0.018	0.018	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.889	-0.945	23.063	-0.225	-0.225	0.000	0.000	0.000	0.000
83	A	90	VAL	0	-0.051	-0.019	23.165	0.010	0.010	0.000	0.000	0.000	0.000
84	A	104	LYS	1	0.874	0.953	27.877	0.116	0.116	0.000	0.000	0.000	0.000
85	A	105	SER	0	-0.032	-0.015	25.456	0.010	0.010	0.000	0.000	0.000	0.000
86	A	106	VAL	0	0.020	-0.021	23.264	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	107	THR	0	-0.034	0.002	18.195	0.015	0.015	0.000	0.000	0.000	0.000
88	A	108	VAL	0	0.041	0.018	18.634	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	109	LEU	0	-0.077	-0.037	12.631	0.018	0.018	0.000	0.000	0.000	0.000
90	A	110	ASP	-1	-0.795	-0.894	14.094	-0.231	-0.231	0.000	0.000	0.000	0.000
91	A	111	VAL	0	-0.097	-0.062	10.642	-0.057	-0.057	0.000	0.000	0.000	0.000
92	A	112	GLY	0	0.104	0.060	10.640	-0.129	-0.129	0.000	0.000	0.000	0.000
93	A	113	ASP	-1	-0.923	-0.978	7.874	0.019	0.019	0.000	0.000	0.000	0.000
94	A	114	ALA	0	-0.042	-0.017	6.075	-0.170	-0.170	0.000	0.000	0.000	0.000
95	A	115	TYR	0	0.010	-0.008	7.086	-0.318	-0.318	0.000	0.000	0.000	0.000
96	A	116	PHE	0	-0.041	-0.020	6.380	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	117	SER	0	0.014	0.010	2.307	0.504	1.586	0.191	-0.565	-0.708	-0.002
98	A	118	VAL	0	-0.005	0.005	4.837	-0.102	-0.056	-0.001	-0.010	-0.034	0.000
99	A	119	PRO	0	0.017	0.015	8.420	0.225	0.225	0.000	0.000	0.000	0.000
100	A	120	LEU	0	-0.044	-0.014	10.398	0.071	0.071	0.000	0.000	0.000	0.000
101	A	121	ASP	-1	-0.851	-0.939	13.677	-0.208	-0.208	0.000	0.000	0.000	0.000
102	A	122	GLU	-1	-0.901	-0.967	15.472	-0.169	-0.169	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.878	-0.927	17.361	-0.108	-0.108	0.000	0.000	0.000	0.000
104	A	124	PHE	0	-0.048	-0.037	18.872	0.028	0.028	0.000	0.000	0.000	0.000
105	A	125	ARG	1	0.892	0.956	12.827	0.300	0.300	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.929	0.988	17.902	0.113	0.113	0.000	0.000	0.000	0.000
107	A	127	TYR	0	0.002	-0.007	20.923	0.019	0.019	0.000	0.000	0.000	0.000
108	A	128	THR	0	-0.077	-0.054	17.204	0.007	0.007	0.000	0.000	0.000	0.000
109	A	129	ALA	0	0.006	0.015	19.199	0.014	0.014	0.000	0.000	0.000	0.000
110	A	130	PHE	0	-0.013	-0.009	15.832	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	131	THR	0	0.000	-0.025	21.125	0.011	0.011	0.000	0.000	0.000	0.000
112	A	132	ILE	0	-0.036	-0.005	18.527	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	133	PRO	0	-0.009	-0.024	22.785	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	134	SER	0	0.052	0.045	25.946	0.017	0.017	0.000	0.000	0.000	0.000
115	A	135	ILE	0	-0.012	-0.011	28.228	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	136	ASN	0	0.013	-0.011	30.099	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	137	ASN	0	-0.081	-0.041	32.284	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	138	GLU	-1	-0.910	-0.929	32.209	0.069	0.069	0.000	0.000	0.000	0.000
119	A	139	THR	0	-0.007	-0.021	28.438	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	140	PRO	0	0.035	-0.002	28.307	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	141	GLY	0	-0.028	0.007	25.776	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	142	ILE	0	-0.031	-0.012	19.644	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	143	ARG	1	0.835	0.904	21.459	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	144	TYR	0	0.035	0.008	15.384	0.009	0.009	0.000	0.000	0.000	0.000
125	A	145	GLN	0	0.048	0.022	15.890	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	146	TYR	0	0.044	0.023	12.010	0.072	0.072	0.000	0.000	0.000	0.000
127	A	147	ASN	0	-0.042	-0.041	9.981	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	148	VAL	0	-0.011	0.008	7.116	-0.084	-0.084	0.000	0.000	0.000	0.000
129	A	149	LEU	0	-0.026	-0.014	10.402	0.174	0.174	0.000	0.000	0.000	0.000
130	A	150	PRO	0	0.003	0.016	11.392	0.012	0.012	0.000	0.000	0.000	0.000
131	A	151	GLN	0	0.055	0.034	12.334	0.039	0.039	0.000	0.000	0.000	0.000
132	A	152	GLY	0	0.024	0.012	15.104	0.041	0.041	0.000	0.000	0.000	0.000
133	A	153	TRP	0	-0.064	-0.032	16.505	0.021	0.021	0.000	0.000	0.000	0.000
134	A	154	LYS	1	0.774	0.852	18.894	0.111	0.111	0.000	0.000	0.000	0.000
135	A	155	GLY	0	0.063	0.025	19.515	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	156	SER	0	-0.041	-0.026	14.566	-0.038	-0.038	0.000	0.000	0.000	0.000
137	A	157	PRO	0	0.072	0.042	15.395	-0.064	-0.064	0.000	0.000	0.000	0.000
138	A	158	ALA	0	0.043	0.024	17.240	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	159	ILE	0	-0.025	-0.020	14.236	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	160	PHE	0	0.051	0.038	9.296	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	161	GLN	0	0.047	0.029	13.809	-0.057	-0.057	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.050	-0.013	16.498	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	163	SER	0	0.000	-0.021	12.145	0.012	0.012	0.000	0.000	0.000	0.000
144	A	164	MET	0	-0.001	0.009	10.367	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	165	THR	0	-0.057	-0.040	13.546	0.039	0.039	0.000	0.000	0.000	0.000
146	A	166	LYS	1	0.925	0.959	14.951	0.425	0.425	0.000	0.000	0.000	0.000
147	A	167	ILE	0	0.052	0.041	9.265	0.040	0.040	0.000	0.000	0.000	0.000
148	A	168	LEU	0	-0.012	-0.007	13.178	0.051	0.051	0.000	0.000	0.000	0.000
149	A	169	ALA	0	-0.013	0.016	15.405	0.050	0.050	0.000	0.000	0.000	0.000
150	A	170	PRO	0	-0.003	-0.009	15.560	0.040	0.040	0.000	0.000	0.000	0.000
151	A	171	PHE	0	0.028	0.012	15.669	0.026	0.026	0.000	0.000	0.000	0.000
152	A	172	LYS	1	0.953	0.960	17.764	0.364	0.364	0.000	0.000	0.000	0.000
153	A	173	ALA	0	-0.036	-0.003	20.536	0.024	0.024	0.000	0.000	0.000	0.000
154	A	174	ALA	0	-0.001	-0.004	20.497	0.020	0.020	0.000	0.000	0.000	0.000
155	A	175	ASN	0	-0.018	0.005	19.477	0.041	0.041	0.000	0.000	0.000	0.000
156	A	176	PRO	0	0.019	0.019	22.891	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	177	ASP	-1	-0.918	-0.962	25.489	-0.140	-0.140	0.000	0.000	0.000	0.000
158	A	178	ILE	0	-0.067	-0.040	20.756	0.006	0.006	0.000	0.000	0.000	0.000
159	A	179	VAL	0	-0.019	-0.006	23.517	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	180	ILE	0	-0.030	-0.021	17.099	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	181	TYR	0	-0.024	-0.016	20.463	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	182	GLN	0	0.014	-0.003	15.608	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	183	TYR	0	-0.004	0.020	19.273	0.023	0.023	0.000	0.000	0.000	0.000
164	A	184	MET	0	0.001	-0.004	17.559	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	185	ASP	-1	-0.859	-0.937	14.435	-0.261	-0.261	0.000	0.000	0.000	0.000
166	A	186	ASP	-1	-0.873	-0.912	14.849	-0.213	-0.213	0.000	0.000	0.000	0.000
167	A	187	LEU	0	-0.060	-0.051	13.295	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	188	TYR	0	-0.030	-0.014	16.694	0.036	0.036	0.000	0.000	0.000	0.000
169	A	189	VAL	0	-0.002	-0.010	17.317	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	190	GLY	0	0.029	0.012	20.491	0.022	0.022	0.000	0.000	0.000	0.000
171	A	191	SER	0	-0.042	-0.040	24.053	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	192	ASP	-1	-0.830	-0.927	26.175	-0.091	-0.091	0.000	0.000	0.000	0.000
173	A	193	LEU	0	-0.016	0.017	24.398	0.009	0.009	0.000	0.000	0.000	0.000
174	A	194	ALA	0	0.033	0.013	28.299	0.002	0.002	0.000	0.000	0.000	0.000
175	A	195	ILE	0	0.066	0.011	26.062	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	196	GLY	0	-0.004	0.006	25.097	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	197	ALA	0	0.047	0.007	24.223	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	198	HIS	0	0.058	0.036	21.846	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	199	ARG	1	0.856	0.913	17.500	0.074	0.074	0.000	0.000	0.000	0.000
180	A	200	THR	0	0.025	0.005	19.310	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	201	LYS	1	0.907	0.971	18.724	0.151	0.151	0.000	0.000	0.000	0.000
182	A	202	ILE	0	-0.041	-0.015	15.982	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	203	GLU	-1	-0.806	-0.882	14.804	-0.193	-0.193	0.000	0.000	0.000	0.000
184	A	204	GLU	-1	-0.918	-0.956	13.946	-0.214	-0.214	0.000	0.000	0.000	0.000
185	A	205	LEU	0	-0.051	-0.009	13.138	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	206	ARG	1	0.856	0.902	10.487	0.112	0.112	0.000	0.000	0.000	0.000
187	A	207	GLN	0	0.008	0.005	9.081	-0.149	-0.149	0.000	0.000	0.000	0.000
188	A	208	HIS	0	-0.058	-0.045	9.487	-0.056	-0.056	0.000	0.000	0.000	0.000
189	A	209	LEU	0	-0.017	-0.021	7.848	-0.073	-0.073	0.000	0.000	0.000	0.000
190	A	210	LEU	0	0.036	0.027	3.857	-0.546	-0.349	0.001	-0.028	-0.170	0.000
191	A	211	ARG	1	0.887	0.952	4.897	0.068	0.152	-0.001	-0.001	-0.082	0.000
192	A	212	TRP	0	-0.043	-0.017	6.511	0.093	0.093	0.000	0.000	0.000	0.000
193	A	213	GLY	0	0.023	0.009	2.439	-0.648	-0.130	1.229	-0.814	-0.932	0.000
194	A	214	LEU	0	0.002	0.003	2.215	-4.417	-4.858	4.355	-1.431	-2.483	-0.030
195	A	215	THR	0	-0.002	-0.005	2.757	0.165	0.756	0.448	-0.193	-0.846	0.000
196	A	216	THR	0	0.041	0.024	5.230	0.213	0.210	-0.001	-0.002	0.006	0.000

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