FMO DATABASE

FMODB ID: J3J49

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	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	195
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1527349.450403
FMO2-HF: Nuclear repulsion	1452385.972621
FMO2-HF: Total energy	-74963.477782
FMO2-MP2: Total energy	-75181.046709

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.
-3.292	1.783	2.9	-3.111	-4.864	-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 : 0.015

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	0.001	0.006	2.539	-1.754	1.675	0.083	-1.865	-1.648	0.004
4	A	1	SER	0	-0.033	-0.022	4.456	0.507	0.675	-0.001	-0.017	-0.150	0.000
5	A	2	VAL	0	-0.039	-0.013	7.005	0.133	0.133	0.000	0.000	0.000	0.000
6	A	3	ALA	0	0.016	0.011	9.045	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	4	SER	0	0.049	0.021	11.724	0.025	0.025	0.000	0.000	0.000	0.000
8	A	5	ALA	0	0.030	0.011	6.856	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	6	TYR	0	0.010	0.001	8.238	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	7	ALA	0	0.018	0.005	10.818	0.010	0.010	0.000	0.000	0.000	0.000
11	A	8	ALA	0	-0.004	-0.005	7.896	0.027	0.027	0.000	0.000	0.000	0.000
12	A	9	LEU	0	-0.001	0.013	6.471	-0.085	-0.085	0.000	0.000	0.000	0.000
13	A	10	PRO	0	0.021	0.010	8.372	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	11	SER	0	0.028	-0.013	10.916	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	12	TRP	0	0.004	0.000	2.474	-2.369	-0.891	2.818	-1.229	-3.066	-0.010
16	A	13	ILE	0	0.004	0.001	7.163	0.044	0.044	0.000	0.000	0.000	0.000
17	A	14	ALA	0	-0.004	0.006	8.294	0.095	0.095	0.000	0.000	0.000	0.000
18	A	15	TYR	0	-0.022	-0.019	7.126	0.114	0.114	0.000	0.000	0.000	0.000
19	A	16	GLU	-1	-0.795	-0.864	4.990	-0.103	-0.103	0.000	0.000	0.000	0.000
20	A	17	LYS	1	0.827	0.898	7.203	0.304	0.304	0.000	0.000	0.000	0.000
21	A	18	ALA	0	0.041	0.017	10.564	0.064	0.064	0.000	0.000	0.000	0.000
22	A	19	ARG	1	0.797	0.844	5.768	-0.065	-0.065	0.000	0.000	0.000	0.000
23	A	20	ALA	0	-0.008	-0.006	9.552	0.068	0.068	0.000	0.000	0.000	0.000
24	A	21	ASP	-1	-0.782	-0.873	11.181	-0.116	-0.116	0.000	0.000	0.000	0.000
25	A	22	LEU	0	-0.038	-0.020	13.873	0.023	0.023	0.000	0.000	0.000	0.000
26	A	23	GLU	-1	-0.828	-0.892	11.866	0.181	0.181	0.000	0.000	0.000	0.000
27	A	24	GLU	-1	-0.924	-0.943	14.397	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	25	ALA	0	0.067	0.020	16.633	0.011	0.011	0.000	0.000	0.000	0.000
29	A	26	LYS	1	0.806	0.884	14.857	-0.119	-0.119	0.000	0.000	0.000	0.000
30	A	27	LYS	1	0.807	0.893	13.818	-0.119	-0.119	0.000	0.000	0.000	0.000
31	A	28	ASN	0	-0.078	-0.042	19.956	0.009	0.009	0.000	0.000	0.000	0.000
32	A	29	ASP	-1	-0.944	-0.964	22.507	0.030	0.030	0.000	0.000	0.000	0.000
33	A	30	VAL	0	0.002	0.020	22.072	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	31	SER	0	0.035	0.013	24.437	0.002	0.002	0.000	0.000	0.000	0.000
35	A	32	PRO	0	0.068	0.009	25.502	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	33	GLN	0	-0.023	-0.010	25.538	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	34	LEU	0	0.055	0.043	22.515	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	35	LEU	0	0.068	0.039	19.986	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	36	LYS	1	0.977	0.995	20.594	0.011	0.011	0.000	0.000	0.000	0.000
40	A	37	GLN	0	-0.068	-0.040	21.762	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	38	LEU	0	0.049	0.025	17.290	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	39	THR	0	-0.006	-0.011	16.890	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	40	LYS	1	0.919	0.965	17.503	0.058	0.058	0.000	0.000	0.000	0.000
44	A	41	ALA	0	0.011	0.004	17.200	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	42	CYS	0	-0.007	0.021	11.614	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	43	ASN	0	-0.020	-0.029	13.398	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	44	ILE	0	-0.006	0.009	15.636	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.049	0.037	12.422	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	46	LYS	1	0.832	0.901	11.004	0.031	0.031	0.000	0.000	0.000	0.000
50	A	47	SER	0	-0.066	-0.043	12.055	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.773	-0.851	14.451	-0.223	-0.223	0.000	0.000	0.000	0.000
52	A	49	PHE	0	0.018	0.003	6.476	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	50	GLU	-1	-0.833	-0.900	11.424	-0.170	-0.170	0.000	0.000	0.000	0.000
54	A	51	ARG	1	0.739	0.829	13.097	0.259	0.259	0.000	0.000	0.000	0.000
55	A	52	GLU	-1	-0.785	-0.862	13.120	-0.342	-0.342	0.000	0.000	0.000	0.000
56	A	53	ALA	0	0.003	0.007	10.940	0.003	0.003	0.000	0.000	0.000	0.000
57	A	54	SER	0	-0.103	-0.066	12.834	0.052	0.052	0.000	0.000	0.000	0.000
58	A	55	VAL	0	-0.011	-0.011	16.420	0.030	0.030	0.000	0.000	0.000	0.000
59	A	56	GLN	0	-0.013	-0.017	13.352	0.023	0.023	0.000	0.000	0.000	0.000
60	A	57	LYS	1	0.980	0.990	12.762	0.282	0.282	0.000	0.000	0.000	0.000
61	A	58	LYS	1	0.877	0.956	17.731	0.189	0.189	0.000	0.000	0.000	0.000
62	A	59	LEU	0	0.011	0.009	18.746	0.019	0.019	0.000	0.000	0.000	0.000
63	A	60	ASP	-1	-0.833	-0.917	16.451	-0.279	-0.279	0.000	0.000	0.000	0.000
64	A	61	LYS	1	0.957	0.985	20.088	0.103	0.103	0.000	0.000	0.000	0.000
65	A	62	MET	0	-0.020	-0.008	22.500	0.016	0.016	0.000	0.000	0.000	0.000
66	A	63	ALA	0	0.012	0.004	23.018	0.012	0.012	0.000	0.000	0.000	0.000
67	A	64	GLU	-1	-0.932	-0.961	22.451	-0.092	-0.092	0.000	0.000	0.000	0.000
68	A	65	GLN	0	0.002	-0.019	24.851	0.008	0.008	0.000	0.000	0.000	0.000
69	A	66	ALA	0	0.006	0.020	27.972	0.009	0.009	0.000	0.000	0.000	0.000
70	A	67	ALA	0	0.020	0.015	27.315	0.008	0.008	0.000	0.000	0.000	0.000
71	A	68	ALA	0	-0.013	-0.009	28.727	0.007	0.007	0.000	0.000	0.000	0.000
72	A	69	SER	0	-0.091	-0.050	30.419	0.007	0.007	0.000	0.000	0.000	0.000
73	A	70	MET	0	0.017	-0.004	32.692	0.003	0.003	0.000	0.000	0.000	0.000
74	A	71	TYR	0	0.005	0.004	32.240	0.003	0.003	0.000	0.000	0.000	0.000
75	A	72	LYS	1	0.872	0.927	34.266	0.041	0.041	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.793	-0.878	37.499	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	74	ALA	0	-0.057	-0.021	39.133	0.001	0.001	0.000	0.000	0.000	0.000
78	A	75	ARG	1	0.903	0.937	37.156	0.043	0.043	0.000	0.000	0.000	0.000
79	A	76	ALA	0	0.036	0.023	40.649	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	77	VAL	0	-0.059	-0.027	43.535	0.002	0.002	0.000	0.000	0.000	0.000
81	A	78	ASP	-1	-0.814	-0.902	45.682	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	79	ARG	1	0.850	0.913	43.479	0.037	0.037	0.000	0.000	0.000	0.000
83	A	80	LYS	1	0.955	0.957	46.698	0.032	0.032	0.000	0.000	0.000	0.000
84	A	81	SER	0	0.154	0.106	50.189	0.000	0.000	0.000	0.000	0.000	0.000
85	A	82	LYS	1	0.963	0.976	52.820	0.027	0.027	0.000	0.000	0.000	0.000
86	A	83	ILE	0	-0.011	-0.007	46.898	0.000	0.000	0.000	0.000	0.000	0.000
87	A	84	VAL	0	0.041	0.027	50.650	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	85	SER	0	-0.005	-0.020	52.254	0.000	0.000	0.000	0.000	0.000	0.000
89	A	86	ALA	0	-0.056	-0.022	51.994	0.000	0.000	0.000	0.000	0.000	0.000
90	A	87	MET	0	0.001	-0.003	48.368	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	88	HIS	0	0.055	0.027	52.209	0.000	0.000	0.000	0.000	0.000	0.000
92	A	89	SER	0	-0.032	-0.010	55.615	0.001	0.001	0.000	0.000	0.000	0.000
93	A	90	LEU	0	-0.003	-0.002	50.843	0.000	0.000	0.000	0.000	0.000	0.000
94	A	91	LEU	0	0.015	0.018	53.087	0.000	0.000	0.000	0.000	0.000	0.000
95	A	92	PHE	0	0.041	0.000	55.059	0.000	0.000	0.000	0.000	0.000	0.000
96	A	93	GLY	0	0.004	0.014	58.380	0.001	0.001	0.000	0.000	0.000	0.000
97	A	94	MET	0	-0.056	-0.041	51.847	0.000	0.000	0.000	0.000	0.000	0.000
98	A	95	LEU	0	-0.006	-0.005	56.307	0.000	0.000	0.000	0.000	0.000	0.000
99	A	96	LYS	1	1.000	0.998	58.958	0.023	0.023	0.000	0.000	0.000	0.000
100	A	97	LYS	1	0.910	0.959	57.788	0.030	0.030	0.000	0.000	0.000	0.000
101	A	98	LEU	0	-0.049	-0.029	56.510	0.000	0.000	0.000	0.000	0.000	0.000
102	A	99	ASP	-1	-0.884	-0.926	60.599	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	100	MET	0	-0.009	0.014	58.204	0.000	0.000	0.000	0.000	0.000	0.000
104	A	101	SER	0	0.052	0.020	63.626	0.000	0.000	0.000	0.000	0.000	0.000
105	A	102	SER	0	0.020	0.024	62.159	0.001	0.001	0.000	0.000	0.000	0.000
106	A	103	VAL	0	0.024	0.011	59.672	0.000	0.000	0.000	0.000	0.000	0.000
107	A	104	ASN	0	-0.024	-0.032	62.351	0.000	0.000	0.000	0.000	0.000	0.000
108	A	105	THR	0	-0.035	-0.024	65.592	0.001	0.001	0.000	0.000	0.000	0.000
109	A	106	ILE	0	0.011	0.005	60.503	0.000	0.000	0.000	0.000	0.000	0.000
110	A	107	ILE	0	-0.023	-0.007	60.473	0.000	0.000	0.000	0.000	0.000	0.000
111	A	108	GLU	-1	-0.792	-0.877	64.344	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	109	GLN	0	-0.023	-0.015	66.398	0.000	0.000	0.000	0.000	0.000	0.000
113	A	110	ALA	0	0.016	0.013	63.723	0.000	0.000	0.000	0.000	0.000	0.000
114	A	111	ARG	1	0.818	0.901	65.734	0.020	0.020	0.000	0.000	0.000	0.000
115	A	112	ASN	0	-0.105	-0.062	67.998	0.001	0.001	0.000	0.000	0.000	0.000
116	A	113	GLY	0	0.020	0.009	68.190	0.000	0.000	0.000	0.000	0.000	0.000
117	A	114	VAL	0	-0.026	-0.011	67.794	0.000	0.000	0.000	0.000	0.000	0.000
118	A	115	LEU	0	-0.010	-0.010	62.737	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	116	PRO	0	-0.012	-0.016	59.799	0.001	0.001	0.000	0.000	0.000	0.000
120	A	117	LEU	0	0.021	0.024	61.367	0.000	0.000	0.000	0.000	0.000	0.000
121	A	118	SER	0	-0.035	-0.026	58.007	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	119	ILE	0	0.010	-0.001	54.874	0.001	0.001	0.000	0.000	0.000	0.000
123	A	120	ILE	0	0.003	0.010	53.021	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	121	PRO	0	-0.011	-0.005	50.640	0.001	0.001	0.000	0.000	0.000	0.000
125	A	122	ALA	0	0.021	0.001	50.163	0.000	0.000	0.000	0.000	0.000	0.000
126	A	123	ALA	0	0.045	0.015	51.746	0.001	0.001	0.000	0.000	0.000	0.000
127	A	124	SER	0	-0.087	-0.031	53.441	0.001	0.001	0.000	0.000	0.000	0.000
128	A	125	ALA	0	0.039	0.020	54.698	0.000	0.000	0.000	0.000	0.000	0.000
129	A	126	THR	0	-0.048	-0.012	54.775	0.000	0.000	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.876	0.922	56.919	0.027	0.027	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.020	-0.017	58.490	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	129	ILE	0	0.003	0.003	61.151	0.001	0.001	0.000	0.000	0.000	0.000
133	A	130	VAL	0	0.003	-0.003	63.514	0.000	0.000	0.000	0.000	0.000	0.000
134	A	131	VAL	0	0.008	0.021	65.345	0.001	0.001	0.000	0.000	0.000	0.000
135	A	132	THR	0	0.003	-0.023	67.874	0.000	0.000	0.000	0.000	0.000	0.000
136	A	133	PRO	0	0.017	-0.006	70.944	0.001	0.001	0.000	0.000	0.000	0.000
137	A	134	ASN	0	0.035	0.029	73.669	0.000	0.000	0.000	0.000	0.000	0.000
138	A	135	LEU	0	0.057	0.023	76.335	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	136	GLU	-1	-0.811	-0.876	78.425	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	137	VAL	0	-0.058	-0.039	73.366	0.000	0.000	0.000	0.000	0.000	0.000
141	A	138	LEU	0	0.007	0.009	73.595	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	139	SER	0	-0.040	-0.044	74.426	0.000	0.000	0.000	0.000	0.000	0.000
143	A	140	LYS	1	0.799	0.897	73.780	0.017	0.017	0.000	0.000	0.000	0.000
144	A	141	VAL	0	0.000	0.010	69.154	0.000	0.000	0.000	0.000	0.000	0.000
145	A	142	ARG	1	0.840	0.931	70.814	0.017	0.017	0.000	0.000	0.000	0.000
146	A	143	GLN	0	-0.029	-0.032	72.976	0.000	0.000	0.000	0.000	0.000	0.000
147	A	144	GLU	-1	-0.911	-0.956	73.897	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	145	ASN	0	-0.007	0.008	73.119	0.000	0.000	0.000	0.000	0.000	0.000
149	A	146	ASN	0	-0.010	-0.008	69.687	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	147	VAL	0	0.035	0.018	66.408	0.001	0.001	0.000	0.000	0.000	0.000
151	A	148	HIS	0	0.025	0.011	67.350	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	149	TYR	0	0.040	-0.005	61.934	0.000	0.000	0.000	0.000	0.000	0.000
153	A	150	ALA	0	-0.004	0.003	59.754	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	151	GLY	0	-0.012	0.002	60.650	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	152	ALA	0	-0.056	-0.019	61.097	0.000	0.000	0.000	0.000	0.000	0.000
156	A	153	ILE	0	0.055	0.027	63.237	0.001	0.001	0.000	0.000	0.000	0.000
157	A	154	TRP	0	-0.053	-0.027	58.512	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	155	SER	0	0.076	0.056	65.207	0.001	0.001	0.000	0.000	0.000	0.000
159	A	156	ILE	0	-0.051	-0.040	66.574	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	157	VAL	0	-0.057	-0.018	64.807	0.000	0.000	0.000	0.000	0.000	0.000
161	A	158	GLU	-1	-0.799	-0.889	67.034	-0.020	-0.020	0.000	0.000	0.000	0.000
162	A	159	VAL	0	-0.009	-0.012	69.106	0.000	0.000	0.000	0.000	0.000	0.000
163	A	160	LYS	1	0.810	0.916	66.851	0.021	0.021	0.000	0.000	0.000	0.000
164	A	161	ASP	-1	-0.713	-0.839	72.053	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	162	ALA	0	0.014	0.020	71.507	0.000	0.000	0.000	0.000	0.000	0.000
166	A	163	ASN	0	-0.105	-0.057	71.284	0.000	0.000	0.000	0.000	0.000	0.000
167	A	164	GLY	0	-0.025	-0.013	70.162	0.000	0.000	0.000	0.000	0.000	0.000
168	A	165	ALA	0	-0.013	-0.006	70.808	0.000	0.000	0.000	0.000	0.000	0.000
169	A	166	GLN	0	-0.008	-0.029	69.763	0.000	0.000	0.000	0.000	0.000	0.000
170	A	167	VAL	0	0.005	0.000	74.149	0.001	0.001	0.000	0.000	0.000	0.000
171	A	168	HIS	0	0.024	0.021	75.478	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	169	LEU	0	0.022	0.000	73.506	0.000	0.000	0.000	0.000	0.000	0.000
173	A	170	LYS	1	0.815	0.894	77.858	0.015	0.015	0.000	0.000	0.000	0.000
174	A	171	GLU	-1	-0.760	-0.868	81.298	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	172	VAL	0	-0.050	-0.007	77.640	0.000	0.000	0.000	0.000	0.000	0.000
176	A	173	THR	0	-0.004	0.000	81.012	0.000	0.000	0.000	0.000	0.000	0.000
177	A	174	ALA	0	0.066	0.018	83.934	0.000	0.000	0.000	0.000	0.000	0.000
178	A	175	ALA	0	-0.035	-0.018	85.708	0.000	0.000	0.000	0.000	0.000	0.000
179	A	176	ASN	0	-0.012	-0.019	83.569	0.000	0.000	0.000	0.000	0.000	0.000
180	A	177	GLU	-1	-0.844	-0.909	80.639	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	178	LEU	0	-0.001	-0.005	82.183	0.000	0.000	0.000	0.000	0.000	0.000
182	A	179	ASN	0	-0.056	-0.027	84.015	0.000	0.000	0.000	0.000	0.000	0.000
183	A	180	ILE	0	-0.002	0.016	77.810	0.000	0.000	0.000	0.000	0.000	0.000
184	A	181	THR	0	-0.059	-0.050	76.137	0.000	0.000	0.000	0.000	0.000	0.000
185	A	182	TRP	0	-0.022	0.002	75.170	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	183	PRO	0	-0.048	-0.034	70.187	0.000	0.000	0.000	0.000	0.000	0.000
187	A	184	LEU	0	0.025	0.017	72.199	0.000	0.000	0.000	0.000	0.000	0.000
188	A	185	SER	0	-0.020	-0.008	67.411	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	186	ILE	0	-0.004	-0.015	67.935	0.000	0.000	0.000	0.000	0.000	0.000
190	A	187	THR	0	-0.014	0.004	63.679	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	188	CYS	0	-0.036	-0.011	64.373	0.001	0.001	0.000	0.000	0.000	0.000
192	A	189	GLU	-1	-0.777	-0.872	60.796	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	190	ARG	1	0.925	0.973	58.305	0.031	0.031	0.000	0.000	0.000	0.000
194	A	191	THR	0	-0.025	-0.028	61.240	0.000	0.000	0.000	0.000	0.000	0.000
195	A	192	THR	0	-0.028	-0.013	57.650	0.000	0.000	0.000	0.000	0.000	0.000

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