FMO DATABASE

FMODB ID: N15ZQ

Calculation Name: 3UB0-A-Xray372

Preferred Name: Replicase polyprotein 1ab

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3UB0

Chain ID: A

ChEMBL ID: CHEMBL4295624

UniProt ID: Q98VG9

Base Structure: X-ray

Registration Date: 2023-06-20

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1522566.994501
FMO2-HF: Nuclear repulsion	1447604.349955
FMO2-HF: Total energy	-74962.644547
FMO2-MP2: Total energy	-75180.268682

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:-2:PRO)

Summations of interaction energy for fragment #1(A:-2: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.
-2.779	2.033	1.557	-2.43	-3.94	-0.006

Interaction energy analysis for fragmet #1(A:-2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.011

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	0	GLY	0	0.017	0.006	2.577	-1.449	1.567	0.104	-1.541	-1.579	0.001
4	A	1	SER	0	0.004	0.005	4.128	0.440	0.688	0.000	-0.040	-0.208	0.000
5	A	2	VAL	0	-0.065	-0.026	6.459	0.185	0.185	0.000	0.000	0.000	0.000
6	A	3	ALA	0	0.035	0.028	8.491	0.034	0.034	0.000	0.000	0.000	0.000
7	A	4	SER	0	0.056	0.021	11.599	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	5	ALA	0	0.034	0.009	7.053	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	6	TYR	0	0.001	-0.003	8.512	-0.047	-0.047	0.000	0.000	0.000	0.000
10	A	7	ALA	0	0.011	0.001	11.183	0.018	0.018	0.000	0.000	0.000	0.000
11	A	8	ALA	0	0.005	-0.006	8.088	0.028	0.028	0.000	0.000	0.000	0.000
12	A	9	LEU	0	-0.002	0.011	6.921	-0.067	-0.067	0.000	0.000	0.000	0.000
13	A	10	PRO	0	0.016	0.007	8.659	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	11	SER	0	0.023	-0.014	11.137	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	12	TRP	0	-0.017	-0.009	2.554	-2.069	-0.521	1.453	-0.849	-2.153	-0.007
16	A	13	ILE	0	0.010	0.010	7.361	0.044	0.044	0.000	0.000	0.000	0.000
17	A	14	ALA	0	-0.007	0.008	8.649	0.078	0.078	0.000	0.000	0.000	0.000
18	A	15	TYR	0	-0.008	-0.009	7.583	0.106	0.106	0.000	0.000	0.000	0.000
19	A	16	GLU	-1	-0.803	-0.875	5.326	-0.172	-0.172	0.000	0.000	0.000	0.000
20	A	17	LYS	1	0.943	0.966	7.512	0.335	0.335	0.000	0.000	0.000	0.000
21	A	18	ALA	0	0.039	0.022	10.996	0.053	0.053	0.000	0.000	0.000	0.000
22	A	19	ARG	1	0.795	0.845	5.778	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	20	ALA	0	-0.027	-0.012	9.962	0.059	0.059	0.000	0.000	0.000	0.000
24	A	21	ASP	-1	-0.875	-0.936	11.490	-0.115	-0.115	0.000	0.000	0.000	0.000
25	A	22	LEU	0	-0.031	-0.015	14.172	0.023	0.023	0.000	0.000	0.000	0.000
26	A	23	GLU	-1	-0.823	-0.892	12.329	0.152	0.152	0.000	0.000	0.000	0.000
27	A	24	GLU	-1	-0.923	-0.954	14.714	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	25	ALA	0	0.027	0.003	17.053	0.007	0.007	0.000	0.000	0.000	0.000
29	A	26	LYS	1	0.828	0.905	15.147	-0.104	-0.104	0.000	0.000	0.000	0.000
30	A	27	LYS	1	0.826	0.903	13.899	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	28	ASN	0	-0.059	-0.034	20.024	0.010	0.010	0.000	0.000	0.000	0.000
32	A	29	ASP	-1	-0.973	-0.971	22.709	0.027	0.027	0.000	0.000	0.000	0.000
33	A	30	VAL	0	0.007	0.019	22.503	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	31	SER	0	0.024	0.005	24.900	0.003	0.003	0.000	0.000	0.000	0.000
35	A	32	PRO	0	0.081	0.017	25.632	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	33	GLN	0	-0.051	-0.020	25.941	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	34	LEU	0	0.054	0.029	22.763	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	35	LEU	0	0.097	0.048	20.364	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	36	LYS	1	0.960	0.991	21.018	0.009	0.009	0.000	0.000	0.000	0.000
40	A	37	GLN	0	-0.083	-0.043	22.269	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	38	LEU	0	0.050	0.019	17.624	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	39	THR	0	-0.008	-0.006	17.163	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	40	LYS	1	0.913	0.959	17.693	0.051	0.051	0.000	0.000	0.000	0.000
44	A	41	ALA	0	0.022	0.011	17.432	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	42	CYS	0	-0.001	0.023	12.153	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	43	ASN	0	0.004	-0.013	13.983	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	44	ILE	0	-0.014	-0.003	16.195	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.053	0.035	12.605	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	46	LYS	1	0.842	0.912	11.422	0.004	0.004	0.000	0.000	0.000	0.000
50	A	47	SER	0	-0.071	-0.040	12.480	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.783	-0.865	15.049	-0.207	-0.207	0.000	0.000	0.000	0.000
52	A	49	PHE	0	0.014	0.000	6.882	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	50	GLU	-1	-0.847	-0.915	11.826	-0.129	-0.129	0.000	0.000	0.000	0.000
54	A	51	ARG	1	0.773	0.854	13.545	0.229	0.229	0.000	0.000	0.000	0.000
55	A	52	GLU	-1	-0.808	-0.890	13.577	-0.332	-0.332	0.000	0.000	0.000	0.000
56	A	53	ALA	0	0.011	0.013	11.698	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	54	SER	0	-0.076	-0.038	13.514	0.038	0.038	0.000	0.000	0.000	0.000
58	A	55	VAL	0	-0.004	-0.004	16.866	0.023	0.023	0.000	0.000	0.000	0.000
59	A	56	GLN	0	-0.017	-0.012	13.824	0.018	0.018	0.000	0.000	0.000	0.000
60	A	57	LYS	1	0.974	0.989	13.244	0.207	0.207	0.000	0.000	0.000	0.000
61	A	58	LYS	1	0.881	0.948	17.666	0.154	0.154	0.000	0.000	0.000	0.000
62	A	59	LEU	0	0.000	-0.002	19.381	0.018	0.018	0.000	0.000	0.000	0.000
63	A	60	ASP	-1	-0.839	-0.915	16.679	-0.259	-0.259	0.000	0.000	0.000	0.000
64	A	61	LYS	1	0.953	0.979	20.385	0.087	0.087	0.000	0.000	0.000	0.000
65	A	62	MET	0	0.001	0.000	22.682	0.013	0.013	0.000	0.000	0.000	0.000
66	A	63	ALA	0	0.017	0.009	23.165	0.011	0.011	0.000	0.000	0.000	0.000
67	A	64	GLU	-1	-0.939	-0.963	22.279	-0.083	-0.083	0.000	0.000	0.000	0.000
68	A	65	GLN	0	-0.033	-0.032	24.779	0.007	0.007	0.000	0.000	0.000	0.000
69	A	66	ALA	0	0.003	0.007	28.001	0.008	0.008	0.000	0.000	0.000	0.000
70	A	67	ALA	0	0.015	0.008	27.223	0.007	0.007	0.000	0.000	0.000	0.000
71	A	68	ALA	0	-0.012	-0.008	28.737	0.006	0.006	0.000	0.000	0.000	0.000
72	A	69	SER	0	-0.085	-0.037	30.439	0.006	0.006	0.000	0.000	0.000	0.000
73	A	70	MET	0	0.019	0.002	32.779	0.002	0.002	0.000	0.000	0.000	0.000
74	A	71	TYR	0	0.004	0.009	31.738	0.003	0.003	0.000	0.000	0.000	0.000
75	A	72	LYS	1	0.897	0.953	34.199	0.037	0.037	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.956	-0.970	37.565	-0.044	-0.044	0.000	0.000	0.000	0.000
77	A	74	ALA	0	-0.021	-0.013	38.561	0.000	0.000	0.000	0.000	0.000	0.000
78	A	75	ARG	1	0.912	0.937	37.035	0.042	0.042	0.000	0.000	0.000	0.000
79	A	76	ALA	0	0.036	0.025	40.493	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	77	VAL	0	-0.068	-0.034	43.490	0.002	0.002	0.000	0.000	0.000	0.000
81	A	78	ASP	-1	-0.829	-0.899	45.398	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	79	ARG	1	0.984	0.990	43.957	0.032	0.032	0.000	0.000	0.000	0.000
83	A	80	LYS	1	0.874	0.918	46.783	0.029	0.029	0.000	0.000	0.000	0.000
84	A	81	SER	0	0.199	0.121	50.053	0.000	0.000	0.000	0.000	0.000	0.000
85	A	82	LYS	1	0.969	0.969	52.395	0.024	0.024	0.000	0.000	0.000	0.000
86	A	83	ILE	0	0.012	0.002	46.355	0.000	0.000	0.000	0.000	0.000	0.000
87	A	84	VAL	0	0.072	0.056	50.346	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	85	SER	0	-0.025	-0.037	51.980	0.001	0.001	0.000	0.000	0.000	0.000
89	A	86	ALA	0	-0.062	-0.026	51.836	0.001	0.001	0.000	0.000	0.000	0.000
90	A	87	MET	0	0.011	0.002	48.301	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	88	HIS	0	0.042	0.023	52.388	0.000	0.000	0.000	0.000	0.000	0.000
92	A	89	SER	0	-0.036	-0.015	55.829	0.001	0.001	0.000	0.000	0.000	0.000
93	A	90	LEU	0	-0.003	-0.006	51.128	0.000	0.000	0.000	0.000	0.000	0.000
94	A	91	LEU	0	0.010	0.012	53.468	0.000	0.000	0.000	0.000	0.000	0.000
95	A	92	PHE	0	0.044	0.004	55.340	0.000	0.000	0.000	0.000	0.000	0.000
96	A	93	GLY	0	0.008	0.019	58.550	0.001	0.001	0.000	0.000	0.000	0.000
97	A	94	MET	0	-0.054	-0.041	52.475	0.000	0.000	0.000	0.000	0.000	0.000
98	A	95	LEU	0	0.004	0.002	56.877	0.000	0.000	0.000	0.000	0.000	0.000
99	A	96	LYS	1	0.976	0.994	59.501	0.022	0.022	0.000	0.000	0.000	0.000
100	A	97	LYS	1	0.927	0.960	57.766	0.029	0.029	0.000	0.000	0.000	0.000
101	A	98	LEU	0	-0.057	-0.027	56.706	0.000	0.000	0.000	0.000	0.000	0.000
102	A	99	ASP	-1	-0.897	-0.935	60.719	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	100	MET	0	0.004	0.018	58.758	0.000	0.000	0.000	0.000	0.000	0.000
104	A	101	SER	0	0.050	0.016	64.098	0.000	0.000	0.000	0.000	0.000	0.000
105	A	102	SER	0	0.020	0.023	62.371	0.000	0.000	0.000	0.000	0.000	0.000
106	A	103	VAL	0	0.024	0.011	60.015	0.000	0.000	0.000	0.000	0.000	0.000
107	A	104	ASN	0	-0.002	-0.018	62.673	0.000	0.000	0.000	0.000	0.000	0.000
108	A	105	THR	0	-0.048	-0.028	66.027	0.001	0.001	0.000	0.000	0.000	0.000
109	A	106	ILE	0	-0.008	0.000	60.403	0.000	0.000	0.000	0.000	0.000	0.000
110	A	107	ILE	0	-0.017	-0.009	60.688	0.000	0.000	0.000	0.000	0.000	0.000
111	A	108	GLU	-1	-0.796	-0.877	64.625	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	109	GLN	0	-0.024	-0.019	66.663	0.000	0.000	0.000	0.000	0.000	0.000
113	A	110	ALA	0	0.028	0.022	63.925	0.000	0.000	0.000	0.000	0.000	0.000
114	A	111	ARG	1	0.826	0.909	65.890	0.019	0.019	0.000	0.000	0.000	0.000
115	A	112	ASN	0	-0.127	-0.078	68.128	0.001	0.001	0.000	0.000	0.000	0.000
116	A	113	GLY	0	0.026	0.013	68.271	0.001	0.001	0.000	0.000	0.000	0.000
117	A	114	VAL	0	-0.030	-0.012	67.731	0.000	0.000	0.000	0.000	0.000	0.000
118	A	115	LEU	0	-0.024	-0.013	62.809	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	116	PRO	0	-0.016	-0.017	59.900	0.000	0.000	0.000	0.000	0.000	0.000
120	A	117	LEU	0	0.014	0.019	61.624	0.000	0.000	0.000	0.000	0.000	0.000
121	A	118	SER	0	-0.026	-0.028	57.988	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	119	ILE	0	0.006	0.002	55.297	0.001	0.001	0.000	0.000	0.000	0.000
123	A	120	ILE	0	0.028	0.020	53.423	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	121	PRO	0	-0.014	-0.009	50.751	0.000	0.000	0.000	0.000	0.000	0.000
125	A	122	ALA	0	0.034	0.012	50.148	0.001	0.001	0.000	0.000	0.000	0.000
126	A	123	ALA	0	0.060	0.029	51.906	0.001	0.001	0.000	0.000	0.000	0.000
127	A	124	SER	0	-0.100	-0.042	53.402	0.001	0.001	0.000	0.000	0.000	0.000
128	A	125	ALA	0	0.031	0.012	54.443	0.000	0.000	0.000	0.000	0.000	0.000
129	A	126	THR	0	-0.034	-0.008	54.850	0.000	0.000	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.867	0.907	56.955	0.028	0.028	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.026	-0.006	58.781	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	129	ILE	0	0.018	0.015	61.240	0.001	0.001	0.000	0.000	0.000	0.000
133	A	130	VAL	0	0.020	-0.006	63.382	0.000	0.000	0.000	0.000	0.000	0.000
134	A	131	VAL	0	-0.006	0.019	65.506	0.001	0.001	0.000	0.000	0.000	0.000
135	A	132	THR	0	-0.010	-0.017	68.091	0.000	0.000	0.000	0.000	0.000	0.000
136	A	133	PRO	0	0.014	-0.011	70.848	0.001	0.001	0.000	0.000	0.000	0.000
137	A	134	ASN	0	0.026	0.025	73.594	0.000	0.000	0.000	0.000	0.000	0.000
138	A	135	LEU	0	0.077	0.032	76.531	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	136	GLU	-1	-0.855	-0.907	78.699	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	137	VAL	0	-0.048	-0.043	73.376	0.000	0.000	0.000	0.000	0.000	0.000
141	A	138	LEU	0	0.000	0.005	73.914	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	139	SER	0	-0.025	-0.032	74.833	0.000	0.000	0.000	0.000	0.000	0.000
143	A	140	LYS	1	0.838	0.932	74.020	0.017	0.017	0.000	0.000	0.000	0.000
144	A	141	VAL	0	-0.004	0.004	69.665	0.000	0.000	0.000	0.000	0.000	0.000
145	A	142	ARG	1	0.886	0.953	71.296	0.017	0.017	0.000	0.000	0.000	0.000
146	A	143	GLN	0	-0.038	-0.029	73.013	0.000	0.000	0.000	0.000	0.000	0.000
147	A	144	GLU	-1	-0.917	-0.959	74.132	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	145	ASN	0	-0.003	0.006	73.001	0.000	0.000	0.000	0.000	0.000	0.000
149	A	146	ASN	0	0.001	0.002	69.842	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	147	VAL	0	0.023	0.022	66.891	0.001	0.001	0.000	0.000	0.000	0.000
151	A	148	HIS	0	0.043	0.020	67.632	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	149	TYR	0	0.052	-0.002	61.737	0.000	0.000	0.000	0.000	0.000	0.000
153	A	150	ALA	0	0.014	0.011	60.161	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	151	GLY	0	-0.030	-0.008	61.020	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	152	ALA	0	-0.056	-0.012	61.192	0.000	0.000	0.000	0.000	0.000	0.000
156	A	153	ILE	0	0.054	0.024	63.327	0.001	0.001	0.000	0.000	0.000	0.000
157	A	154	TRP	0	-0.067	-0.043	58.762	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	155	SER	0	0.073	0.048	65.503	0.001	0.001	0.000	0.000	0.000	0.000
159	A	156	ILE	0	-0.055	-0.050	66.836	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	157	VAL	0	-0.055	-0.019	64.722	0.000	0.000	0.000	0.000	0.000	0.000
161	A	158	GLU	-1	-0.794	-0.894	67.239	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	159	VAL	0	-0.001	-0.005	69.401	0.000	0.000	0.000	0.000	0.000	0.000
163	A	160	LYS	1	0.814	0.911	66.671	0.021	0.021	0.000	0.000	0.000	0.000
164	A	161	ASP	-1	-0.762	-0.867	71.888	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	162	ALA	0	0.003	0.017	71.387	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	163	ASN	0	-0.064	-0.041	71.506	0.000	0.000	0.000	0.000	0.000	0.000
167	A	164	GLY	0	-0.034	-0.018	70.313	0.000	0.000	0.000	0.000	0.000	0.000
168	A	165	ALA	0	-0.013	-0.004	71.020	0.000	0.000	0.000	0.000	0.000	0.000
169	A	166	GLN	0	-0.023	-0.032	70.262	0.000	0.000	0.000	0.000	0.000	0.000
170	A	167	VAL	0	0.033	0.020	74.475	0.001	0.001	0.000	0.000	0.000	0.000
171	A	168	HIS	0	0.022	0.022	75.609	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	169	LEU	0	0.045	-0.005	73.917	0.000	0.000	0.000	0.000	0.000	0.000
173	A	170	LYS	1	0.790	0.893	78.111	0.016	0.016	0.000	0.000	0.000	0.000
174	A	171	GLU	-1	-0.815	-0.908	81.258	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	172	VAL	0	-0.021	0.016	77.913	0.000	0.000	0.000	0.000	0.000	0.000
176	A	173	THR	0	-0.017	-0.011	81.349	0.000	0.000	0.000	0.000	0.000	0.000
177	A	174	ALA	0	0.042	0.007	84.400	0.000	0.000	0.000	0.000	0.000	0.000
178	A	175	ALA	0	-0.025	-0.015	86.220	0.000	0.000	0.000	0.000	0.000	0.000
179	A	176	ASN	0	-0.005	-0.014	84.068	0.000	0.000	0.000	0.000	0.000	0.000
180	A	177	GLU	-1	-0.850	-0.916	80.821	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	178	LEU	0	-0.010	-0.010	82.421	0.000	0.000	0.000	0.000	0.000	0.000
182	A	179	ASN	0	-0.046	-0.028	83.840	0.000	0.000	0.000	0.000	0.000	0.000
183	A	180	ILE	0	-0.001	0.022	78.168	0.000	0.000	0.000	0.000	0.000	0.000
184	A	181	THR	0	-0.062	-0.040	76.434	0.000	0.000	0.000	0.000	0.000	0.000
185	A	182	TRP	0	-0.003	0.017	75.356	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	183	PRO	0	-0.043	-0.034	70.299	0.000	0.000	0.000	0.000	0.000	0.000
187	A	184	LEU	0	0.026	0.012	72.441	0.000	0.000	0.000	0.000	0.000	0.000
188	A	185	SER	0	-0.029	-0.013	67.289	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	186	ILE	0	-0.008	-0.016	68.376	0.000	0.000	0.000	0.000	0.000	0.000
190	A	187	THR	0	-0.020	0.001	63.798	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	188	CYS	0	-0.047	-0.012	64.514	0.000	0.000	0.000	0.000	0.000	0.000
192	A	189	GLU	-1	-0.768	-0.871	60.764	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	190	ARG	1	0.926	0.975	58.187	0.032	0.032	0.000	0.000	0.000	0.000
194	A	191	THR	0	-0.003	-0.014	61.243	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	192	THR	0	-0.047	-0.017	58.097	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:-2:PRO)