FMO DATABASE

FMODB ID: V5VL1

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	OptAll
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	-2134794.201982
FMO2-HF: Nuclear repulsion	2058153.667293
FMO2-HF: Total energy	-76640.534689
FMO2-MP2: Total energy	-76866.555122

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.
-3.694	1.82	3.932	-3.401	-6.044	-0.015

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 : -0.001

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	-0.031	-0.021	3.861	-0.072	1.928	-0.001	-0.935	-1.064	0.003
4	A	4	PRO	0	-0.035	-0.007	5.328	0.178	0.240	-0.001	-0.002	-0.059	0.000
5	A	5	ILE	0	-0.037	-0.029	8.038	0.137	0.137	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.895	-0.955	10.792	-0.329	-0.329	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.023	-0.001	13.632	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.008	0.005	14.932	0.064	0.064	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.021	-0.004	17.774	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.035	-0.026	19.055	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.854	0.918	22.027	0.198	0.198	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.009	0.009	25.258	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.843	0.936	27.569	0.152	0.152	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.032	-0.006	30.916	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.003	0.007	34.046	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.057	0.004	30.632	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.723	-0.841	29.900	-0.093	-0.093	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.018	0.003	26.888	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.049	-0.016	24.440	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.907	0.940	27.084	0.075	0.075	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.017	0.010	27.936	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.037	0.018	28.291	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.009	-0.008	24.658	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.000	0.005	26.225	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.066	0.031	28.159	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.034	-0.011	24.134	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.020	0.003	27.911	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.077	0.036	27.119	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.016	0.009	26.045	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.892	0.945	23.256	0.045	0.045	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.002	0.015	22.313	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.022	0.008	22.131	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.004	0.004	19.776	0.021	0.021	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.007	-0.001	17.996	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.031	0.020	17.392	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.005	0.019	17.109	0.033	0.033	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.008	-0.002	12.777	0.052	0.052	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.044	-0.030	12.544	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.003	-0.009	13.324	0.018	0.018	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.835	-0.900	10.232	0.931	0.931	0.000	0.000	0.000	0.000
41	A	41	MET	0	0.003	-0.007	8.517	0.228	0.228	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.817	-0.871	9.054	0.144	0.144	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.792	0.886	9.118	-1.133	-1.133	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.865	-0.922	4.424	1.976	2.120	-0.001	-0.011	-0.131	0.000
45	A	45	GLY	0	0.014	0.013	5.131	-0.303	-0.281	-0.001	0.000	-0.021	0.000
46	A	46	LYS	1	0.828	0.920	3.907	0.444	0.595	-0.001	-0.020	-0.130	0.000
47	A	47	ILE	0	-0.041	-0.010	8.330	-0.087	-0.087	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.003	-0.006	11.583	0.097	0.097	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.852	0.910	14.271	-0.191	-0.191	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.064	-0.013	18.001	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.028	0.010	20.882	0.015	0.015	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.041	-0.028	24.523	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.846	-0.918	23.636	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.005	0.004	21.901	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.002	0.004	25.587	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.062	-0.054	24.490	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.020	-0.021	24.294	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.005	0.013	21.921	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.023	-0.004	22.881	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.001	-0.007	19.367	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.006	-0.001	21.356	0.020	0.020	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.061	0.032	20.565	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.027	0.023	20.072	0.013	0.013	0.000	0.000	0.000	0.000
64	A	71	TRP	0	-0.037	-0.033	18.677	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.072	0.043	16.181	0.010	0.010	0.000	0.000	0.000	0.000
66	A	73	LYS	1	0.893	0.949	14.735	0.175	0.175	0.000	0.000	0.000	0.000
67	A	74	LEU	0	0.029	0.009	16.697	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	75	VAL	0	0.001	-0.007	17.255	0.028	0.028	0.000	0.000	0.000	0.000
69	A	76	ASP	-1	-0.777	-0.841	20.203	-0.142	-0.142	0.000	0.000	0.000	0.000
70	A	77	PHE	0	0.017	-0.005	17.139	0.016	0.016	0.000	0.000	0.000	0.000
71	A	78	ARG	1	0.834	0.886	22.831	0.111	0.111	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.767	-0.849	26.428	-0.105	-0.105	0.000	0.000	0.000	0.000
73	A	80	LEU	0	0.040	0.021	20.846	0.006	0.006	0.000	0.000	0.000	0.000
74	A	81	ASN	0	0.009	0.012	22.251	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	82	LYS	1	0.845	0.902	25.274	0.109	0.109	0.000	0.000	0.000	0.000
76	A	83	ARG	1	0.801	0.881	27.515	0.110	0.110	0.000	0.000	0.000	0.000
77	A	84	THR	0	0.020	-0.007	22.894	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	85	GLN	0	0.023	0.022	24.806	0.009	0.009	0.000	0.000	0.000	0.000
79	A	86	ASP	-1	-0.828	-0.907	26.205	-0.179	-0.179	0.000	0.000	0.000	0.000
80	A	87	PHE	0	0.016	0.002	22.192	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	88	TRP	0	0.004	0.009	25.179	0.020	0.020	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.869	-0.943	23.024	-0.322	-0.322	0.000	0.000	0.000	0.000
83	A	90	VAL	0	-0.049	-0.014	23.117	0.013	0.013	0.000	0.000	0.000	0.000
84	A	104	LYS	1	0.800	0.868	28.394	0.125	0.125	0.000	0.000	0.000	0.000
85	A	105	SER	0	-0.045	-0.010	25.490	0.004	0.004	0.000	0.000	0.000	0.000
86	A	106	VAL	0	0.016	-0.012	23.662	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	107	THR	0	-0.072	-0.029	18.345	0.017	0.017	0.000	0.000	0.000	0.000
88	A	108	VAL	0	0.024	0.020	18.136	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	109	LEU	0	-0.048	-0.016	13.144	0.022	0.022	0.000	0.000	0.000	0.000
90	A	110	ASP	-1	-0.842	-0.916	13.000	-0.553	-0.553	0.000	0.000	0.000	0.000
91	A	111	VAL	0	-0.055	-0.042	10.285	-0.086	-0.086	0.000	0.000	0.000	0.000
92	A	112	GLY	0	0.088	0.044	10.647	-0.159	-0.159	0.000	0.000	0.000	0.000
93	A	113	ASP	-1	-0.881	-0.954	8.301	-0.838	-0.838	0.000	0.000	0.000	0.000
94	A	114	ALA	0	-0.014	-0.001	6.474	-0.372	-0.372	0.000	0.000	0.000	0.000
95	A	115	TYR	0	-0.031	-0.056	7.522	-0.175	-0.175	0.000	0.000	0.000	0.000
96	A	116	PHE	0	-0.048	-0.033	6.627	0.098	0.098	0.000	0.000	0.000	0.000
97	A	117	SER	0	0.016	-0.002	2.893	0.068	0.679	0.014	-0.243	-0.382	0.000
98	A	118	VAL	0	-0.009	-0.004	5.428	0.227	0.227	0.000	0.000	0.000	0.000
99	A	119	PRO	0	0.016	0.012	7.883	0.177	0.177	0.000	0.000	0.000	0.000
100	A	120	LEU	0	-0.018	0.003	10.614	0.076	0.076	0.000	0.000	0.000	0.000
101	A	121	ASP	-1	-0.813	-0.911	14.068	-0.218	-0.218	0.000	0.000	0.000	0.000
102	A	122	GLU	-1	-0.800	-0.893	14.696	-0.227	-0.227	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.835	-0.896	17.585	-0.124	-0.124	0.000	0.000	0.000	0.000
104	A	124	PHE	0	-0.020	-0.021	19.111	0.024	0.024	0.000	0.000	0.000	0.000
105	A	125	ARG	1	0.791	0.889	13.500	0.315	0.315	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.882	0.947	18.047	0.147	0.147	0.000	0.000	0.000	0.000
107	A	127	TYR	0	0.021	0.007	21.263	0.021	0.021	0.000	0.000	0.000	0.000
108	A	128	THR	0	-0.060	-0.043	16.874	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	129	ALA	0	-0.005	0.010	18.915	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	130	PHE	0	0.001	-0.010	15.783	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	131	THR	0	0.022	-0.008	21.382	0.016	0.016	0.000	0.000	0.000	0.000
112	A	132	ILE	0	-0.039	-0.007	18.396	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	133	PRO	0	0.009	-0.010	22.635	0.008	0.008	0.000	0.000	0.000	0.000
114	A	134	SER	0	0.018	-0.002	25.742	0.012	0.012	0.000	0.000	0.000	0.000
115	A	135	ILE	0	0.016	0.005	28.018	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	136	ASN	0	0.000	-0.016	29.737	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	137	ASN	0	-0.072	-0.034	31.748	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	138	GLU	-1	-0.942	-0.945	32.119	0.037	0.037	0.000	0.000	0.000	0.000
119	A	139	THR	0	0.013	-0.007	28.626	0.003	0.003	0.000	0.000	0.000	0.000
120	A	140	PRO	0	0.014	0.008	28.395	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	141	GLY	0	0.027	0.040	26.182	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	142	ILE	0	-0.054	-0.032	20.041	0.004	0.004	0.000	0.000	0.000	0.000
123	A	143	ARG	1	0.833	0.903	21.566	0.033	0.033	0.000	0.000	0.000	0.000
124	A	144	TYR	0	-0.001	-0.040	15.311	0.015	0.015	0.000	0.000	0.000	0.000
125	A	145	GLN	0	0.032	0.017	16.041	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	146	TYR	0	0.036	0.011	11.645	0.084	0.084	0.000	0.000	0.000	0.000
127	A	147	ASN	0	-0.028	-0.028	10.052	0.057	0.057	0.000	0.000	0.000	0.000
128	A	148	VAL	0	-0.034	0.005	7.163	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	149	LEU	0	-0.024	-0.011	10.516	0.206	0.206	0.000	0.000	0.000	0.000
130	A	150	PRO	0	-0.004	0.005	11.813	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	151	GLN	0	0.039	0.033	11.619	0.129	0.129	0.000	0.000	0.000	0.000
132	A	152	GLY	0	-0.002	0.000	14.978	0.058	0.058	0.000	0.000	0.000	0.000
133	A	153	TRP	0	-0.053	-0.030	16.888	0.045	0.045	0.000	0.000	0.000	0.000
134	A	154	LYS	1	0.752	0.848	18.846	0.168	0.168	0.000	0.000	0.000	0.000
135	A	155	GLY	0	0.070	0.028	19.957	0.003	0.003	0.000	0.000	0.000	0.000
136	A	156	SER	0	-0.049	-0.027	14.943	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	157	PRO	0	0.077	0.042	16.035	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	158	ALA	0	0.039	0.026	17.872	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	159	ILE	0	-0.009	-0.013	14.663	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	160	PHE	0	0.041	0.032	9.619	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	161	GLN	0	0.057	0.040	14.446	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.049	-0.011	17.125	0.017	0.017	0.000	0.000	0.000	0.000
143	A	163	SER	0	-0.017	-0.026	11.643	0.017	0.017	0.000	0.000	0.000	0.000
144	A	164	MET	0	0.018	0.014	10.629	0.001	0.001	0.000	0.000	0.000	0.000
145	A	165	THR	0	-0.066	-0.046	13.663	0.066	0.066	0.000	0.000	0.000	0.000
146	A	166	LYS	1	0.888	0.938	14.541	0.429	0.429	0.000	0.000	0.000	0.000
147	A	167	ILE	0	0.016	0.023	9.059	0.044	0.044	0.000	0.000	0.000	0.000
148	A	168	LEU	0	-0.010	-0.010	13.071	0.062	0.062	0.000	0.000	0.000	0.000
149	A	169	ALA	0	-0.021	0.013	15.774	0.049	0.049	0.000	0.000	0.000	0.000
150	A	170	PRO	0	0.003	-0.005	15.650	0.035	0.035	0.000	0.000	0.000	0.000
151	A	171	PHE	0	0.020	0.012	15.505	0.024	0.024	0.000	0.000	0.000	0.000
152	A	172	LYS	1	0.902	0.937	17.899	0.343	0.343	0.000	0.000	0.000	0.000
153	A	173	ALA	0	-0.026	-0.004	20.995	0.020	0.020	0.000	0.000	0.000	0.000
154	A	174	ALA	0	-0.028	-0.010	19.956	0.018	0.018	0.000	0.000	0.000	0.000
155	A	175	ASN	0	-0.017	0.006	19.057	0.035	0.035	0.000	0.000	0.000	0.000
156	A	176	PRO	0	0.031	0.016	22.621	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	177	ASP	-1	-0.888	-0.933	24.882	-0.131	-0.131	0.000	0.000	0.000	0.000
158	A	178	ILE	0	-0.039	-0.032	20.794	0.002	0.002	0.000	0.000	0.000	0.000
159	A	179	VAL	0	-0.001	0.010	23.476	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	180	ILE	0	-0.002	-0.006	17.453	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	181	TYR	0	-0.007	-0.005	20.596	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	182	GLN	0	0.010	-0.014	14.681	-0.071	-0.071	0.000	0.000	0.000	0.000
163	A	183	TYR	0	0.011	0.027	19.033	0.027	0.027	0.000	0.000	0.000	0.000
164	A	184	MET	0	-0.017	-0.018	17.826	-0.034	-0.034	0.000	0.000	0.000	0.000
165	A	185	ASP	-1	-0.809	-0.885	14.501	-0.506	-0.506	0.000	0.000	0.000	0.000
166	A	186	ASP	-1	-0.832	-0.893	14.799	-0.334	-0.334	0.000	0.000	0.000	0.000
167	A	187	LEU	0	-0.017	-0.018	13.369	0.028	0.028	0.000	0.000	0.000	0.000
168	A	188	TYR	0	-0.057	-0.048	16.510	0.037	0.037	0.000	0.000	0.000	0.000
169	A	189	VAL	0	0.002	-0.010	16.945	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	190	GLY	0	0.003	-0.004	20.299	0.018	0.018	0.000	0.000	0.000	0.000
171	A	191	SER	0	-0.004	-0.005	23.892	0.002	0.002	0.000	0.000	0.000	0.000
172	A	192	ASP	-1	-0.804	-0.892	26.282	-0.106	-0.106	0.000	0.000	0.000	0.000
173	A	193	LEU	0	0.013	0.025	24.801	0.011	0.011	0.000	0.000	0.000	0.000
174	A	194	ALA	0	0.042	0.017	28.414	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	195	ILE	0	0.064	0.023	25.878	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	196	GLY	0	0.019	0.016	25.090	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	197	ALA	0	0.028	0.023	24.054	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	198	HIS	0	0.042	0.026	21.805	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	199	ARG	1	0.826	0.878	16.583	0.108	0.108	0.000	0.000	0.000	0.000
180	A	200	THR	0	-0.001	-0.010	19.510	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	201	LYS	1	0.837	0.907	18.554	0.123	0.123	0.000	0.000	0.000	0.000
182	A	202	ILE	0	-0.031	-0.007	16.165	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	203	GLU	-1	-0.779	-0.857	13.988	-0.202	-0.202	0.000	0.000	0.000	0.000
184	A	204	GLU	-1	-0.896	-0.943	13.634	-0.160	-0.160	0.000	0.000	0.000	0.000
185	A	205	LEU	0	-0.015	0.001	13.556	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	206	ARG	1	0.869	0.895	10.793	0.183	0.183	0.000	0.000	0.000	0.000
187	A	207	GLN	0	0.008	-0.001	9.147	-0.077	-0.077	0.000	0.000	0.000	0.000
188	A	208	HIS	0	-0.086	-0.048	9.236	0.017	0.017	0.000	0.000	0.000	0.000
189	A	209	LEU	0	0.002	-0.011	8.360	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	210	LEU	0	0.013	0.019	3.425	-0.589	-0.314	0.010	-0.052	-0.232	0.000
191	A	211	ARG	1	0.912	0.956	4.678	0.033	0.131	-0.001	-0.004	-0.093	0.000
192	A	212	TRP	0	-0.029	0.002	6.732	0.127	0.127	0.000	0.000	0.000	0.000
193	A	213	GLY	0	0.028	0.016	2.634	-0.678	-0.171	0.889	-0.654	-0.742	0.001
194	A	214	LEU	0	-0.002	-0.003	2.671	-4.475	-2.805	0.903	-0.934	-1.639	-0.020
195	A	215	THR	0	0.008	-0.004	2.343	0.150	0.105	2.123	-0.538	-1.540	0.001
196	A	216	THR	0	0.013	0.033	4.733	0.365	0.384	-0.001	-0.008	-0.011	0.000

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