FMO DATABASE

FMODB ID: 16J3Z

Calculation Name: 1PRX-A-Xray372

Preferred Name: Peroxiredoxin-6

Target Type: SINGLE PROTEIN

Ligand Name: s-hydroxycysteine

ligand 3-letter code: CSO

PDB ID: 1PRX

Chain ID: A

ChEMBL ID: CHEMBL4295741

UniProt ID: P30041

Base Structure: X-ray

Registration Date: 2023-09-26

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2529110.043531
FMO2-HF: Nuclear repulsion	2443798.75226
FMO2-HF: Total energy	-85311.291271
FMO2-MP2: Total energy	-85564.409438

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:5:LEU)

Summations of interaction energy for fragment #1(A:5:LEU)

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.
-11.9	-0.117	8.137	-7.21	-12.71	-0.023

Interaction energy analysis for fragmet #1(A:5:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.008

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	7	LEU	0	-0.003	-0.018	3.334	-1.193	1.817	0.040	-1.638	-1.412	0.007
4	A	8	GLY	0	-0.036	-0.020	5.959	0.023	0.023	0.000	0.000	0.000	0.000
5	A	9	ASP	-1	-0.829	-0.900	2.078	-6.560	-3.828	4.764	-3.287	-4.209	-0.029
6	A	10	VAL	0	-0.058	-0.042	3.910	0.143	0.561	0.004	-0.116	-0.306	0.000
7	A	11	ALA	0	0.027	0.020	3.027	-0.405	0.482	0.136	-0.321	-0.702	0.000
8	A	12	PRO	0	0.057	0.041	2.782	-1.455	-0.762	0.216	-0.169	-0.739	0.001
9	A	13	ASN	0	0.017	0.016	5.802	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	14	PHE	0	0.029	0.006	6.414	-0.169	-0.169	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.830	-0.899	10.247	0.369	0.369	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.002	0.006	12.497	0.024	0.024	0.000	0.000	0.000	0.000
13	A	17	ASN	0	0.010	0.005	14.493	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	18	THR	0	0.013	-0.010	15.338	0.026	0.026	0.000	0.000	0.000	0.000
15	A	19	THR	0	0.064	0.020	18.033	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.050	-0.016	19.327	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.036	0.036	21.051	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.876	0.926	18.247	-0.329	-0.329	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.017	0.006	13.145	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.908	0.958	13.293	-0.498	-0.498	0.000	0.000	0.000	0.000
21	A	25	PHE	0	0.007	-0.008	6.284	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	26	HIS	0	-0.025	-0.057	7.399	-0.181	-0.181	0.000	0.000	0.000	0.000
23	A	27	ASP	-1	-0.880	-0.938	11.516	0.380	0.380	0.000	0.000	0.000	0.000
24	A	28	PHE	0	-0.030	-0.011	12.319	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	29	LEU	0	0.015	0.010	8.564	-0.055	-0.055	0.000	0.000	0.000	0.000
26	A	30	GLY	0	0.024	0.026	13.242	-0.068	-0.068	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.927	-0.963	14.560	0.267	0.267	0.000	0.000	0.000	0.000
28	A	32	SER	0	-0.045	-0.035	15.250	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	33	TRP	0	-0.020	-0.015	12.336	0.042	0.042	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.002	-0.004	10.931	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	35	ILE	0	-0.030	-0.007	9.550	0.057	0.057	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.016	-0.003	6.463	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	37	PHE	0	-0.023	-0.014	8.975	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	38	SER	0	0.021	0.004	8.978	0.092	0.092	0.000	0.000	0.000	0.000
35	A	39	HIS	0	0.004	-0.016	11.636	-0.106	-0.106	0.000	0.000	0.000	0.000
36	A	40	PRO	0	0.026	-0.001	15.173	0.039	0.039	0.000	0.000	0.000	0.000
37	A	41	ARG	1	0.864	0.901	16.561	-0.204	-0.204	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.733	-0.806	19.615	0.246	0.246	0.000	0.000	0.000	0.000
39	A	43	PHE	0	0.009	-0.002	22.030	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.010	0.010	21.342	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	45	PRO	0	0.035	0.025	23.814	0.005	0.005	0.000	0.000	0.000	0.000
42	A	46	VAL	0	0.031	0.023	20.337	0.001	0.001	0.000	0.000	0.000	0.000
43	A	47	CSO	0	-0.009	0.004	18.947	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	48	THR	0	0.047	0.019	20.196	0.017	0.017	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.055	-0.024	22.966	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.775	-0.867	17.958	0.081	0.081	0.000	0.000	0.000	0.000
47	A	51	LEU	0	0.031	0.009	16.836	0.008	0.008	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.061	0.039	20.203	0.005	0.005	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.899	0.948	21.736	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	54	ALA	0	-0.001	-0.005	18.145	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	55	ALA	0	-0.031	-0.016	20.042	0.006	0.006	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.778	0.874	22.635	-0.079	-0.079	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.021	-0.007	20.551	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.037	0.026	20.353	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	59	PRO	0	0.024	0.005	21.407	0.006	0.006	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.776	-0.875	23.014	0.050	0.050	0.000	0.000	0.000	0.000
57	A	61	PHE	0	0.018	0.013	16.841	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.063	0.032	19.577	0.006	0.006	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.775	0.900	21.080	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.842	0.904	19.899	-0.059	-0.059	0.000	0.000	0.000	0.000
61	A	65	ASN	0	-0.010	0.010	18.354	0.020	0.020	0.000	0.000	0.000	0.000
62	A	66	VAL	0	-0.007	-0.001	14.070	0.027	0.027	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.830	0.919	14.467	-0.361	-0.361	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.006	-0.010	13.736	0.043	0.043	0.000	0.000	0.000	0.000
65	A	69	ILE	0	0.005	-0.001	10.918	0.003	0.003	0.000	0.000	0.000	0.000
66	A	70	ALA	0	0.007	0.019	12.428	0.029	0.029	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.011	0.013	9.229	0.025	0.025	0.000	0.000	0.000	0.000
68	A	72	SER	0	-0.022	-0.046	13.048	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	73	ILE	0	-0.039	-0.008	13.162	0.014	0.014	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.785	-0.880	16.778	0.184	0.184	0.000	0.000	0.000	0.000
71	A	75	SER	0	0.000	-0.015	19.154	0.036	0.036	0.000	0.000	0.000	0.000
72	A	76	VAL	0	-0.029	-0.012	20.788	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.923	-0.963	21.804	0.157	0.157	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.843	-0.905	23.268	0.181	0.181	0.000	0.000	0.000	0.000
75	A	79	HIS	1	0.764	0.859	17.181	-0.330	-0.330	0.000	0.000	0.000	0.000
76	A	80	LEU	0	-0.016	0.013	22.368	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	81	ALA	0	0.003	-0.005	25.321	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	82	TRP	0	-0.003	-0.012	19.018	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.036	-0.038	23.628	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.830	0.928	25.373	-0.137	-0.137	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.867	-0.936	27.302	0.103	0.103	0.000	0.000	0.000	0.000
82	A	86	ILE	0	-0.022	-0.017	22.055	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	87	ASN	0	-0.075	-0.048	26.108	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.030	0.023	28.577	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	89	TYR	0	-0.048	-0.013	25.820	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	90	ASN	0	-0.100	-0.060	25.532	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	91	SER	0	-0.069	-0.033	29.678	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.779	-0.873	29.729	0.080	0.080	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.926	-0.970	32.749	0.079	0.079	0.000	0.000	0.000	0.000
90	A	94	PRO	0	-0.002	0.006	31.406	0.008	0.008	0.000	0.000	0.000	0.000
91	A	95	THR	0	-0.033	-0.016	30.324	0.006	0.006	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.824	-0.911	26.970	0.150	0.150	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.916	0.950	25.880	-0.133	-0.133	0.000	0.000	0.000	0.000
94	A	98	LEU	0	0.067	0.043	21.112	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	99	PRO	0	-0.109	-0.043	21.766	0.007	0.007	0.000	0.000	0.000	0.000
96	A	100	PHE	0	-0.007	-0.005	17.205	0.007	0.007	0.000	0.000	0.000	0.000
97	A	101	PRO	0	-0.006	0.009	15.771	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	102	ILE	0	0.030	-0.001	16.208	0.030	0.030	0.000	0.000	0.000	0.000
99	A	103	ILE	0	-0.009	-0.034	10.836	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.846	-0.916	14.978	0.331	0.331	0.000	0.000	0.000	0.000
101	A	105	ASP	-1	-0.755	-0.912	12.402	0.769	0.769	0.000	0.000	0.000	0.000
102	A	106	ARG	1	0.893	0.955	15.120	-0.295	-0.295	0.000	0.000	0.000	0.000
103	A	107	ASN	0	-0.071	-0.066	16.809	-0.065	-0.065	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.807	0.917	14.270	-0.287	-0.287	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.825	-0.891	12.520	0.575	0.575	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.032	-0.025	9.041	0.141	0.141	0.000	0.000	0.000	0.000
107	A	111	ALA	0	0.011	0.005	7.967	0.337	0.337	0.000	0.000	0.000	0.000
108	A	112	ILE	0	-0.007	0.020	8.100	0.237	0.237	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.059	-0.021	4.897	0.265	0.265	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.066	-0.050	3.101	-0.099	0.627	0.064	-0.125	-0.665	-0.001
111	A	115	GLY	0	0.001	0.016	3.745	0.983	1.469	0.006	-0.190	-0.302	-0.001
112	A	116	MET	0	-0.077	-0.023	5.843	-0.874	-0.874	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.005	-0.009	7.983	-0.223	-0.223	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.884	-0.923	10.894	0.243	0.243	0.000	0.000	0.000	0.000
115	A	119	PRO	0	0.028	-0.003	11.497	0.021	0.021	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.025	0.006	14.145	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.954	-0.996	15.445	0.405	0.405	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.939	0.958	17.149	-0.199	-0.199	0.000	0.000	0.000	0.000
119	A	123	ASP	-1	-0.834	-0.908	20.128	0.147	0.147	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.851	-0.911	21.616	0.163	0.163	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.838	0.892	22.712	-0.155	-0.155	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.074	0.066	21.273	0.016	0.016	0.000	0.000	0.000	0.000
123	A	127	MET	0	-0.093	-0.050	19.437	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.058	0.049	15.359	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	129	VAL	0	-0.025	-0.045	15.381	0.026	0.026	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.032	-0.034	11.291	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.018	0.021	10.694	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.717	0.809	10.820	-0.064	-0.064	0.000	0.000	0.000	0.000
129	A	133	VAL	0	0.004	0.019	5.477	-0.123	-0.123	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.018	0.014	8.911	0.206	0.206	0.000	0.000	0.000	0.000
131	A	135	PHE	0	0.024	0.000	2.917	-1.822	-0.361	0.430	-0.427	-1.464	-0.003
132	A	136	VAL	0	0.035	0.024	6.267	0.035	0.035	0.000	0.000	0.000	0.000
133	A	137	PHE	0	0.030	0.003	2.735	-1.143	-0.366	0.400	-0.215	-0.962	0.003
134	A	138	GLY	0	0.029	0.017	7.924	-0.142	-0.142	0.000	0.000	0.000	0.000
135	A	139	PRO	0	0.056	0.025	10.373	0.098	0.098	0.000	0.000	0.000	0.000
136	A	140	ASP	-1	-0.788	-0.868	10.337	0.227	0.227	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.848	0.920	7.804	-0.478	-0.478	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.835	0.938	5.746	0.155	0.155	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.015	-0.004	2.286	-1.074	-0.481	2.077	-0.722	-1.949	0.000
140	A	144	LYS	1	0.797	0.886	5.414	-0.570	-0.570	0.000	0.000	0.000	0.000
141	A	145	LEU	0	-0.005	-0.001	7.602	-0.174	-0.174	0.000	0.000	0.000	0.000
142	A	146	SER	0	0.025	0.004	5.281	0.353	0.353	0.000	0.000	0.000	0.000
143	A	147	ILE	0	-0.009	0.008	7.707	-0.100	-0.100	0.000	0.000	0.000	0.000
144	A	148	LEU	0	0.025	0.005	7.872	0.099	0.099	0.000	0.000	0.000	0.000
145	A	149	TYR	0	0.007	0.015	10.571	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	150	PRO	0	0.087	0.043	14.171	0.052	0.052	0.000	0.000	0.000	0.000
147	A	151	ALA	0	0.032	-0.007	16.024	0.013	0.013	0.000	0.000	0.000	0.000
148	A	152	THR	0	-0.010	-0.005	18.246	0.009	0.009	0.000	0.000	0.000	0.000
149	A	153	THR	0	-0.035	-0.012	18.494	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	154	GLY	0	0.028	0.012	18.538	0.000	0.000	0.000	0.000	0.000	0.000
151	A	155	ARG	1	0.777	0.868	12.977	-0.172	-0.172	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.062	0.036	18.516	0.027	0.027	0.000	0.000	0.000	0.000
153	A	157	PHE	0	0.037	-0.021	17.300	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.847	-0.903	19.951	0.002	0.002	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.848	-0.916	17.555	-0.159	-0.159	0.000	0.000	0.000	0.000
156	A	160	ILE	0	0.002	-0.007	14.418	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	161	LEU	0	0.009	-0.001	16.455	0.012	0.012	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.799	0.891	19.036	0.161	0.161	0.000	0.000	0.000	0.000
159	A	163	VAL	0	0.003	-0.009	14.261	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	164	VAL	0	0.002	0.009	14.332	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	165	ILE	0	0.004	0.006	16.234	0.005	0.005	0.000	0.000	0.000	0.000
162	A	166	SER	0	-0.019	0.003	17.686	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	167	LEU	0	-0.013	-0.002	11.730	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	168	GLN	0	-0.013	-0.025	16.182	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	169	LEU	0	0.019	0.017	18.328	0.003	0.003	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.085	-0.050	17.350	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	171	ALA	0	-0.069	-0.037	16.493	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.890	-0.930	18.422	0.031	0.031	0.000	0.000	0.000	0.000
169	A	173	LYS	1	0.809	0.885	21.910	0.011	0.011	0.000	0.000	0.000	0.000
170	A	174	ARG	1	0.854	0.925	21.549	0.078	0.078	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.006	0.002	22.198	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	176	ALA	0	0.033	0.021	20.541	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	177	THR	0	0.017	0.005	20.049	0.008	0.008	0.000	0.000	0.000	0.000
174	A	178	PRO	0	-0.013	0.000	21.117	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	179	VAL	0	0.015	-0.009	21.958	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.921	-0.961	22.941	-0.148	-0.148	0.000	0.000	0.000	0.000
177	A	181	TRP	0	-0.030	0.011	21.800	0.012	0.012	0.000	0.000	0.000	0.000
178	A	182	LYS	1	0.902	0.948	23.971	0.102	0.102	0.000	0.000	0.000	0.000
179	A	183	ASP	-1	-0.856	-0.939	25.109	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	184	GLY	0	-0.012	-0.005	26.502	0.006	0.006	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.876	-0.924	27.741	-0.084	-0.084	0.000	0.000	0.000	0.000
182	A	186	SER	0	-0.078	-0.058	28.542	0.003	0.003	0.000	0.000	0.000	0.000
183	A	187	VAL	0	0.005	0.015	25.169	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	188	MET	0	-0.027	-0.023	24.571	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	189	VAL	0	-0.016	0.006	24.984	0.000	0.000	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.034	0.011	19.923	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	191	PRO	0	-0.025	-0.027	21.799	0.015	0.015	0.000	0.000	0.000	0.000
188	A	192	THR	0	0.004	-0.002	21.170	0.006	0.006	0.000	0.000	0.000	0.000
189	A	193	ILE	0	-0.014	0.021	23.931	0.011	0.011	0.000	0.000	0.000	0.000
190	A	194	PRO	0	0.076	0.045	26.741	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.813	-0.900	30.174	-0.081	-0.081	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.831	-0.921	33.183	-0.077	-0.077	0.000	0.000	0.000	0.000
193	A	197	GLU	-1	-0.798	-0.883	27.977	-0.084	-0.084	0.000	0.000	0.000	0.000
194	A	198	ALA	0	0.030	0.010	30.339	0.006	0.006	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.762	0.872	31.551	0.077	0.077	0.000	0.000	0.000	0.000
196	A	200	LYS	1	0.897	0.949	34.250	0.047	0.047	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.008	0.006	27.045	0.006	0.006	0.000	0.000	0.000	0.000
198	A	202	PHE	0	-0.003	-0.009	26.488	0.004	0.004	0.000	0.000	0.000	0.000
199	A	203	PRO	0	0.029	0.013	32.580	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.846	0.919	32.636	0.042	0.042	0.000	0.000	0.000	0.000
201	A	205	GLY	0	0.015	0.022	35.679	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.020	-0.007	31.945	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	207	PHE	0	-0.006	-0.001	33.843	0.002	0.002	0.000	0.000	0.000	0.000
204	A	208	THR	0	0.019	-0.003	33.493	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	209	LYS	1	0.953	0.990	33.176	0.116	0.116	0.000	0.000	0.000	0.000
206	A	210	GLU	-1	-0.877	-0.947	34.573	-0.109	-0.109	0.000	0.000	0.000	0.000
207	A	211	LEU	0	-0.034	-0.015	32.030	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.020	-0.007	35.306	0.003	0.003	0.000	0.000	0.000	0.000
209	A	213	SER	0	-0.021	-0.008	32.689	0.004	0.004	0.000	0.000	0.000	0.000
210	A	214	GLY	0	0.039	0.032	35.609	0.000	0.000	0.000	0.000	0.000	0.000
211	A	215	LYS	1	0.901	0.952	29.931	0.178	0.178	0.000	0.000	0.000	0.000
212	A	216	LYS	1	0.942	0.963	32.655	0.099	0.099	0.000	0.000	0.000	0.000
213	A	217	TYR	0	0.026	0.000	26.867	0.005	0.005	0.000	0.000	0.000	0.000
214	A	218	LEU	0	-0.021	0.003	27.653	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	219	ARG	1	0.846	0.921	27.219	0.145	0.145	0.000	0.000	0.000	0.000
216	A	220	TYR	0	0.017	0.004	28.411	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	221	THR	0	-0.010	-0.017	28.899	0.008	0.008	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.035	0.014	30.069	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	223	GLN	0	0.076	0.050	26.681	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	224	PRO	0	-0.009	0.008	27.375	0.010	0.010	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:5:LEU)