FMO DATABASE

FMODB ID: VK261

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2527946.038816
FMO2-HF: Nuclear repulsion	2442635.946102
FMO2-HF: Total energy	-85310.092714
FMO2-MP2: Total energy	-85563.155891

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.
-12.427	-1.43	10.682	-8.045	-13.634	-0.022

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 : 0.013 / q_NPA : 0.006

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	-0.005	-0.017	3.496	-1.004	2.017	0.042	-1.626	-1.437	0.007
4	A	8	GLY	0	-0.037	-0.020	5.903	0.026	0.026	0.000	0.000	0.000	0.000
5	A	9	ASP	-1	-0.836	-0.900	2.035	-7.062	-5.087	6.745	-4.106	-4.614	-0.033
6	A	10	VAL	0	-0.064	-0.044	3.479	-0.022	0.699	0.030	-0.301	-0.451	-0.002
7	A	11	ALA	0	0.031	0.019	2.831	-0.454	0.415	0.204	-0.334	-0.738	0.001
8	A	12	PRO	0	0.056	0.041	2.683	-1.744	-0.935	0.245	-0.194	-0.861	0.002
9	A	13	ASN	0	0.014	0.016	5.923	-0.044	-0.044	0.000	0.000	0.000	0.000
10	A	14	PHE	0	0.041	0.018	6.471	-0.171	-0.171	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.895	-0.949	10.406	0.397	0.397	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.010	0.004	12.787	0.025	0.025	0.000	0.000	0.000	0.000
13	A	17	ASN	0	0.018	0.004	14.789	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	18	THR	0	0.004	-0.007	15.615	0.027	0.027	0.000	0.000	0.000	0.000
15	A	19	THR	0	0.060	0.020	18.213	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.043	-0.013	19.317	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.028	0.031	21.171	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.939	0.966	18.388	-0.352	-0.352	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.006	0.012	12.771	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.969	0.987	13.300	-0.534	-0.534	0.000	0.000	0.000	0.000
21	A	25	PHE	0	-0.002	-0.014	5.877	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	26	HIS	0	-0.038	-0.071	7.010	-0.207	-0.207	0.000	0.000	0.000	0.000
23	A	27	ASP	-1	-0.898	-0.936	11.291	0.383	0.383	0.000	0.000	0.000	0.000
24	A	28	PHE	0	-0.057	-0.025	12.051	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	29	LEU	0	-0.026	-0.025	8.197	-0.058	-0.058	0.000	0.000	0.000	0.000
26	A	30	GLY	0	0.022	0.017	12.871	-0.068	-0.068	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.939	-0.967	14.522	0.281	0.281	0.000	0.000	0.000	0.000
28	A	32	SER	0	-0.039	-0.025	15.170	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	33	TRP	0	-0.003	-0.006	11.569	0.050	0.050	0.000	0.000	0.000	0.000
30	A	34	GLY	0	-0.004	-0.006	10.546	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	35	ILE	0	-0.029	-0.007	9.238	0.066	0.066	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.008	0.003	6.322	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	37	PHE	0	-0.019	-0.015	9.141	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	38	SER	0	0.016	0.010	9.057	0.089	0.089	0.000	0.000	0.000	0.000
35	A	39	HIS	0	-0.022	-0.042	11.776	-0.116	-0.116	0.000	0.000	0.000	0.000
36	A	40	PRO	0	0.027	-0.002	15.053	0.044	0.044	0.000	0.000	0.000	0.000
37	A	41	ARG	1	0.925	0.957	16.412	-0.185	-0.185	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.711	-0.809	19.457	0.262	0.262	0.000	0.000	0.000	0.000
39	A	43	PHE	0	0.009	-0.004	21.988	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.037	-0.015	21.169	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	45	PRO	0	0.033	0.015	23.832	0.005	0.005	0.000	0.000	0.000	0.000
42	A	46	VAL	0	0.037	0.026	20.332	0.001	0.001	0.000	0.000	0.000	0.000
43	A	47	CSO	0	0.021	0.031	18.704	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	48	THR	0	0.064	0.036	20.349	0.019	0.019	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.057	-0.025	23.194	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.774	-0.873	18.034	0.085	0.085	0.000	0.000	0.000	0.000
47	A	51	LEU	0	0.028	0.011	17.138	0.009	0.009	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.059	0.041	20.411	0.005	0.005	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.955	0.970	21.680	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	54	ALA	0	0.004	0.002	18.214	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	55	ALA	0	-0.030	-0.011	20.070	0.006	0.006	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.884	0.937	22.686	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.001	-0.004	20.735	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.029	0.026	20.223	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	59	PRO	0	0.005	-0.004	21.221	0.007	0.007	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.884	-0.954	22.486	0.057	0.057	0.000	0.000	0.000	0.000
57	A	61	PHE	0	-0.016	-0.007	16.385	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.067	0.035	19.230	0.007	0.007	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.883	0.963	20.794	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.876	0.938	19.329	-0.063	-0.063	0.000	0.000	0.000	0.000
61	A	65	ASN	0	-0.008	0.002	17.893	0.016	0.016	0.000	0.000	0.000	0.000
62	A	66	VAL	0	-0.010	0.000	13.839	0.029	0.029	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.884	0.961	14.318	-0.386	-0.386	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.003	-0.010	13.566	0.046	0.046	0.000	0.000	0.000	0.000
65	A	69	ILE	0	0.001	0.000	10.898	0.002	0.002	0.000	0.000	0.000	0.000
66	A	70	ALA	0	0.011	0.020	12.600	0.028	0.028	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.004	0.018	9.673	0.024	0.024	0.000	0.000	0.000	0.000
68	A	72	SER	0	-0.029	-0.039	13.257	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	73	ILE	0	-0.037	-0.013	13.447	0.014	0.014	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.821	-0.918	16.838	0.199	0.199	0.000	0.000	0.000	0.000
71	A	75	SER	0	0.014	-0.002	19.424	0.040	0.040	0.000	0.000	0.000	0.000
72	A	76	VAL	0	-0.022	-0.006	20.971	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.924	-0.969	22.101	0.166	0.166	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.875	-0.928	23.835	0.182	0.182	0.000	0.000	0.000	0.000
75	A	79	HIS	1	0.724	0.841	17.548	-0.355	-0.355	0.000	0.000	0.000	0.000
76	A	80	LEU	0	-0.001	0.015	22.597	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	81	ALA	0	0.031	0.014	25.498	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	82	TRP	0	-0.029	-0.025	19.321	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.022	-0.032	23.725	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.902	0.973	25.522	-0.132	-0.132	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.875	-0.935	27.714	0.106	0.106	0.000	0.000	0.000	0.000
82	A	86	ILE	0	-0.024	-0.019	22.267	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	87	ASN	0	-0.077	-0.039	26.390	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.020	0.018	28.799	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	89	TYR	0	-0.058	-0.021	26.223	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	90	ASN	0	-0.096	-0.052	25.634	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	91	SER	0	-0.089	-0.037	29.825	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.845	-0.927	29.595	0.087	0.087	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.946	-0.982	32.896	0.083	0.083	0.000	0.000	0.000	0.000
90	A	94	PRO	0	0.004	0.009	31.635	0.008	0.008	0.000	0.000	0.000	0.000
91	A	95	THR	0	-0.022	-0.010	30.244	0.006	0.006	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.916	-0.971	26.944	0.161	0.161	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.905	0.945	25.917	-0.140	-0.140	0.000	0.000	0.000	0.000
94	A	98	LEU	0	0.068	0.037	21.282	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	99	PRO	0	-0.111	-0.044	21.764	0.009	0.009	0.000	0.000	0.000	0.000
96	A	100	PHE	0	-0.012	-0.009	17.233	0.007	0.007	0.000	0.000	0.000	0.000
97	A	101	PRO	0	-0.012	0.010	15.797	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	102	ILE	0	0.034	-0.004	16.304	0.030	0.030	0.000	0.000	0.000	0.000
99	A	103	ILE	0	-0.006	-0.030	11.148	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.871	-0.920	15.198	0.362	0.362	0.000	0.000	0.000	0.000
101	A	105	ASP	-1	-0.742	-0.908	12.260	0.841	0.841	0.000	0.000	0.000	0.000
102	A	106	ARG	1	0.922	0.975	15.182	-0.314	-0.314	0.000	0.000	0.000	0.000
103	A	107	ASN	0	-0.066	-0.053	16.258	-0.070	-0.070	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.908	0.968	13.985	-0.321	-0.321	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.892	-0.936	12.196	0.656	0.656	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.028	-0.027	8.786	0.164	0.164	0.000	0.000	0.000	0.000
107	A	111	ALA	0	0.010	0.008	7.549	0.375	0.375	0.000	0.000	0.000	0.000
108	A	112	ILE	0	-0.015	0.012	8.263	0.254	0.254	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.050	-0.013	4.928	0.271	0.271	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.072	-0.058	2.989	-0.164	0.740	0.090	-0.166	-0.828	0.000
111	A	115	GLY	0	-0.003	0.016	4.005	1.210	1.546	0.002	-0.083	-0.256	0.000
112	A	116	MET	0	-0.075	-0.027	5.828	-0.967	-0.967	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.004	-0.028	7.998	-0.238	-0.238	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.902	-0.927	10.880	0.246	0.246	0.000	0.000	0.000	0.000
115	A	119	PRO	0	0.033	0.003	11.325	0.015	0.015	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.018	0.007	13.970	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.950	-0.997	14.914	0.473	0.473	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.938	0.959	16.990	-0.208	-0.208	0.000	0.000	0.000	0.000
119	A	123	ASP	-1	-0.914	-0.960	20.306	0.129	0.129	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.906	-0.935	21.728	0.176	0.176	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.946	0.950	22.859	-0.174	-0.174	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.065	0.064	21.426	0.020	0.020	0.000	0.000	0.000	0.000
123	A	127	MET	0	-0.145	-0.081	19.940	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.058	0.051	15.561	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	129	VAL	0	-0.026	-0.042	15.396	0.028	0.028	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.016	-0.019	11.325	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.025	0.032	10.717	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.720	0.813	10.855	-0.064	-0.064	0.000	0.000	0.000	0.000
129	A	133	VAL	0	0.009	0.018	5.582	-0.120	-0.120	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.022	0.005	8.926	0.215	0.215	0.000	0.000	0.000	0.000
131	A	135	PHE	0	0.029	0.001	2.936	-1.345	-0.176	0.145	-0.316	-0.998	-0.002
132	A	136	VAL	0	0.037	0.023	6.187	0.044	0.044	0.000	0.000	0.000	0.000
133	A	137	PHE	0	0.034	0.003	2.426	-1.069	-0.607	0.982	-0.265	-1.178	0.001
134	A	138	GLY	0	0.004	0.003	7.386	-0.173	-0.173	0.000	0.000	0.000	0.000
135	A	139	PRO	0	0.065	0.030	10.246	0.112	0.112	0.000	0.000	0.000	0.000
136	A	140	ASP	-1	-0.830	-0.911	9.992	0.264	0.264	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.843	0.922	7.664	-0.532	-0.532	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.907	0.979	5.450	0.216	0.216	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.020	-0.007	2.107	-1.122	-0.426	2.198	-0.650	-2.244	0.004
140	A	144	LYS	1	0.827	0.910	4.907	-0.726	-0.691	-0.001	-0.004	-0.029	0.000
141	A	145	LEU	0	-0.011	-0.003	7.126	-0.201	-0.201	0.000	0.000	0.000	0.000
142	A	146	SER	0	-0.006	-0.002	5.659	0.045	0.045	0.000	0.000	0.000	0.000
143	A	147	ILE	0	0.014	0.014	7.799	-0.102	-0.102	0.000	0.000	0.000	0.000
144	A	148	LEU	0	0.027	0.005	8.243	0.108	0.108	0.000	0.000	0.000	0.000
145	A	149	TYR	0	0.003	0.014	10.572	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	150	PRO	0	0.083	0.042	14.177	0.058	0.058	0.000	0.000	0.000	0.000
147	A	151	ALA	0	0.041	0.000	16.028	0.013	0.013	0.000	0.000	0.000	0.000
148	A	152	THR	0	-0.007	-0.007	18.256	0.009	0.009	0.000	0.000	0.000	0.000
149	A	153	THR	0	-0.046	-0.014	18.493	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	154	GLY	0	0.026	0.009	18.544	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	155	ARG	1	0.800	0.891	12.912	-0.174	-0.174	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.071	0.046	18.563	0.030	0.030	0.000	0.000	0.000	0.000
153	A	157	PHE	0	0.039	-0.024	17.144	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.892	-0.919	19.795	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.910	-0.967	17.413	-0.180	-0.180	0.000	0.000	0.000	0.000
156	A	160	ILE	0	-0.003	-0.010	14.168	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	161	LEU	0	0.012	-0.001	16.115	0.013	0.013	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.851	0.931	18.701	0.176	0.176	0.000	0.000	0.000	0.000
159	A	163	VAL	0	0.004	0.000	14.054	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	164	VAL	0	-0.002	0.007	13.827	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	165	ILE	0	0.009	0.008	15.745	0.007	0.007	0.000	0.000	0.000	0.000
162	A	166	SER	0	-0.030	-0.019	17.263	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	167	LEU	0	-0.033	-0.010	11.326	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	168	GLN	0	-0.021	-0.022	15.540	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	169	LEU	0	0.022	0.015	17.683	0.003	0.003	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.087	-0.056	17.112	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	171	ALA	0	-0.064	-0.032	16.099	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.949	-0.971	18.048	0.040	0.040	0.000	0.000	0.000	0.000
169	A	173	LYS	1	0.869	0.928	21.535	0.015	0.015	0.000	0.000	0.000	0.000
170	A	174	ARG	1	0.883	0.942	21.658	0.089	0.089	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.005	0.005	22.035	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	176	ALA	0	0.043	0.028	20.180	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	177	THR	0	0.016	0.009	19.765	0.009	0.009	0.000	0.000	0.000	0.000
174	A	178	PRO	0	-0.009	-0.001	20.848	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	179	VAL	0	0.038	0.009	22.079	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.952	-0.980	22.842	-0.161	-0.161	0.000	0.000	0.000	0.000
177	A	181	TRP	0	-0.032	0.002	21.427	0.012	0.012	0.000	0.000	0.000	0.000
178	A	182	LYS	1	0.908	0.962	23.845	0.109	0.109	0.000	0.000	0.000	0.000
179	A	183	ASP	-1	-0.885	-0.963	24.717	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	184	GLY	0	-0.001	0.004	25.993	0.006	0.006	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.892	-0.938	27.594	-0.088	-0.088	0.000	0.000	0.000	0.000
182	A	186	SER	0	-0.077	-0.057	28.288	0.003	0.003	0.000	0.000	0.000	0.000
183	A	187	VAL	0	-0.002	0.011	24.725	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	188	MET	0	-0.018	-0.020	24.217	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	189	VAL	0	-0.016	0.007	24.692	0.001	0.001	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.020	-0.001	20.103	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	191	PRO	0	-0.026	-0.020	21.665	0.017	0.017	0.000	0.000	0.000	0.000
188	A	192	THR	0	0.010	-0.005	20.983	0.003	0.003	0.000	0.000	0.000	0.000
189	A	193	ILE	0	-0.028	0.010	24.065	0.012	0.012	0.000	0.000	0.000	0.000
190	A	194	PRO	0	0.080	0.048	26.895	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.929	-0.974	30.308	-0.087	-0.087	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.917	-0.979	33.279	-0.087	-0.087	0.000	0.000	0.000	0.000
193	A	197	GLU	-1	-0.821	-0.903	28.413	-0.087	-0.087	0.000	0.000	0.000	0.000
194	A	198	ALA	0	0.028	0.011	30.326	0.006	0.006	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.928	0.977	31.608	0.076	0.076	0.000	0.000	0.000	0.000
196	A	200	LYS	1	0.881	0.942	34.233	0.051	0.051	0.000	0.000	0.000	0.000
197	A	201	LEU	0	0.027	0.013	27.227	0.006	0.006	0.000	0.000	0.000	0.000
198	A	202	PHE	0	-0.032	-0.013	26.485	0.005	0.005	0.000	0.000	0.000	0.000
199	A	203	PRO	0	0.021	0.012	32.502	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.882	0.944	32.311	0.043	0.043	0.000	0.000	0.000	0.000
201	A	205	GLY	0	0.011	0.023	35.498	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.014	-0.009	31.863	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	207	PHE	0	-0.015	-0.004	33.529	0.003	0.003	0.000	0.000	0.000	0.000
204	A	208	THR	0	0.019	-0.002	33.135	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	209	LYS	1	0.956	0.985	32.947	0.122	0.122	0.000	0.000	0.000	0.000
206	A	210	GLU	-1	-0.883	-0.946	34.212	-0.117	-0.117	0.000	0.000	0.000	0.000
207	A	211	LEU	0	-0.033	-0.019	31.621	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.023	0.000	34.942	0.003	0.003	0.000	0.000	0.000	0.000
209	A	213	SER	0	-0.027	-0.015	32.377	0.004	0.004	0.000	0.000	0.000	0.000
210	A	214	GLY	0	0.049	0.041	35.441	0.000	0.000	0.000	0.000	0.000	0.000
211	A	215	LYS	1	0.901	0.951	29.674	0.195	0.195	0.000	0.000	0.000	0.000
212	A	216	LYS	1	0.985	0.994	32.500	0.110	0.110	0.000	0.000	0.000	0.000
213	A	217	TYR	0	0.023	0.001	26.837	0.000	0.000	0.000	0.000	0.000	0.000
214	A	218	LEU	0	-0.013	0.006	27.350	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	219	ARG	1	0.851	0.927	27.171	0.156	0.156	0.000	0.000	0.000	0.000
216	A	220	TYR	0	0.022	0.008	28.378	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	221	THR	0	-0.018	-0.016	28.638	0.009	0.009	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.039	0.018	29.731	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	223	GLN	0	0.097	0.068	26.163	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	224	PRO	0	-0.029	-0.014	26.860	0.012	0.012	0.000	0.000	0.000	0.000

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