FMO DATABASE

FMODB ID: GYQ41

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2535181.305873
FMO2-HF: Nuclear repulsion	2449869.562031
FMO2-HF: Total energy	-85311.743842
FMO2-MP2: Total energy	-85564.906015

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.
-11.794	-0.538	7.044	-6.413	-11.885	-0.025

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 : 0.013

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	-0.025	-0.026	3.599	-0.844	1.537	0.004	-1.308	-1.076	0.005
4	A	8	GLY	0	0.002	0.004	5.974	0.123	0.123	0.000	0.000	0.000	0.000
5	A	9	ASP	-1	-0.823	-0.898	2.349	-6.981	-3.551	3.120	-2.842	-3.708	-0.026
6	A	10	VAL	0	-0.061	-0.039	4.405	0.230	0.461	-0.001	-0.029	-0.202	0.000
7	A	11	ALA	0	0.036	0.027	2.949	-0.250	0.517	0.119	-0.260	-0.626	0.001
8	A	12	PRO	0	0.047	0.036	2.829	-1.525	-0.738	0.330	-0.218	-0.898	0.001
9	A	13	ASN	0	0.013	0.018	5.731	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	14	PHE	0	0.018	-0.002	6.348	-0.183	-0.183	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.839	-0.904	9.637	0.337	0.337	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.013	0.014	12.235	0.029	0.029	0.000	0.000	0.000	0.000
13	A	17	ASN	0	0.022	0.005	14.174	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	18	THR	0	0.013	-0.008	15.319	0.021	0.021	0.000	0.000	0.000	0.000
15	A	19	THR	0	0.050	0.018	18.053	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.034	-0.008	19.421	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.028	0.029	20.970	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.872	0.926	17.927	-0.323	-0.323	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.018	0.004	12.778	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.869	0.923	12.494	-0.519	-0.519	0.000	0.000	0.000	0.000
21	A	25	PHE	0	0.028	0.021	6.295	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	26	HIS	0	-0.019	-0.050	7.464	-0.175	-0.175	0.000	0.000	0.000	0.000
23	A	27	ASP	-1	-0.844	-0.927	11.502	0.370	0.370	0.000	0.000	0.000	0.000
24	A	28	PHE	0	-0.020	-0.005	12.333	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	29	LEU	0	0.013	0.007	8.421	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	30	GLY	0	0.021	0.027	13.135	-0.066	-0.066	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.935	-0.978	14.515	0.233	0.233	0.000	0.000	0.000	0.000
28	A	32	SER	0	-0.040	-0.028	15.418	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	33	TRP	0	-0.012	-0.008	12.610	0.032	0.032	0.000	0.000	0.000	0.000
30	A	34	GLY	0	-0.007	-0.006	11.382	0.005	0.005	0.000	0.000	0.000	0.000
31	A	35	ILE	0	-0.046	-0.015	9.891	0.011	0.011	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.007	0.008	6.034	0.011	0.011	0.000	0.000	0.000	0.000
33	A	37	PHE	0	-0.001	-0.007	8.641	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	38	SER	0	0.023	0.009	8.437	0.123	0.123	0.000	0.000	0.000	0.000
35	A	39	HIS	0	0.005	-0.015	11.073	-0.111	-0.111	0.000	0.000	0.000	0.000
36	A	40	PRO	0	-0.006	-0.014	14.599	0.036	0.036	0.000	0.000	0.000	0.000
37	A	41	ARG	1	0.867	0.898	16.411	-0.183	-0.183	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.718	-0.804	19.404	0.205	0.205	0.000	0.000	0.000	0.000
39	A	43	PHE	0	-0.001	-0.009	21.310	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.009	0.022	20.809	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	45	PRO	0	0.027	0.018	22.918	0.003	0.003	0.000	0.000	0.000	0.000
42	A	46	VAL	0	0.025	0.017	19.810	0.002	0.002	0.000	0.000	0.000	0.000
43	A	47	CSO	0	-0.009	-0.003	18.470	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	48	THR	0	0.054	0.036	19.700	0.015	0.015	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.054	-0.032	22.645	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.764	-0.853	17.215	0.013	0.013	0.000	0.000	0.000	0.000
47	A	51	LEU	0	0.024	0.009	16.616	0.003	0.003	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.081	0.046	19.905	0.005	0.005	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.855	0.906	21.605	0.003	0.003	0.000	0.000	0.000	0.000
50	A	54	ALA	0	0.004	-0.009	18.149	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	55	ALA	0	-0.038	-0.016	20.036	0.004	0.004	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.761	0.859	22.629	-0.050	-0.050	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.032	-0.010	20.591	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.031	0.019	20.147	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	59	PRO	0	0.035	0.011	21.176	0.004	0.004	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.779	-0.875	22.908	0.012	0.012	0.000	0.000	0.000	0.000
57	A	61	PHE	0	0.024	0.019	16.998	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.056	0.026	19.626	0.003	0.003	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.781	0.892	21.090	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.824	0.901	20.169	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	65	ASN	0	0.001	0.014	18.557	0.014	0.014	0.000	0.000	0.000	0.000
62	A	66	VAL	0	-0.015	-0.005	14.276	0.017	0.017	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.825	0.908	14.320	-0.291	-0.291	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.005	-0.007	13.871	0.014	0.014	0.000	0.000	0.000	0.000
65	A	69	ILE	0	-0.005	0.000	10.789	0.013	0.013	0.000	0.000	0.000	0.000
66	A	70	ALA	0	0.008	0.018	12.369	0.001	0.001	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.010	0.004	8.971	0.036	0.036	0.000	0.000	0.000	0.000
68	A	72	SER	0	-0.017	-0.047	12.697	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	73	ILE	0	-0.024	0.006	12.858	0.015	0.015	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.813	-0.878	16.418	0.165	0.165	0.000	0.000	0.000	0.000
71	A	75	SER	0	-0.019	-0.031	18.828	0.033	0.033	0.000	0.000	0.000	0.000
72	A	76	VAL	0	-0.041	-0.028	20.542	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.920	-0.961	21.465	0.148	0.148	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.814	-0.881	22.597	0.165	0.165	0.000	0.000	0.000	0.000
75	A	79	HIS	1	0.775	0.863	16.944	-0.293	-0.293	0.000	0.000	0.000	0.000
76	A	80	LEU	0	-0.033	0.009	21.969	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	81	ALA	0	0.004	-0.013	24.996	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	82	TRP	0	0.014	-0.004	18.529	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.047	-0.041	23.069	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.811	0.918	24.843	-0.119	-0.119	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.837	-0.928	26.860	0.083	0.083	0.000	0.000	0.000	0.000
82	A	86	ILE	0	-0.033	-0.015	21.674	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	87	ASN	0	-0.058	-0.036	25.750	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.022	0.013	28.229	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	89	TYR	0	-0.049	-0.018	25.578	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	90	ASN	0	-0.055	-0.039	25.400	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	91	SER	0	-0.079	-0.023	29.164	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.793	-0.874	29.061	0.055	0.055	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.908	-0.958	32.124	0.061	0.061	0.000	0.000	0.000	0.000
90	A	94	PRO	0	-0.010	0.011	31.072	0.007	0.007	0.000	0.000	0.000	0.000
91	A	95	THR	0	-0.038	-0.030	29.724	0.007	0.007	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.802	-0.904	26.811	0.131	0.131	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.873	0.940	25.448	-0.108	-0.108	0.000	0.000	0.000	0.000
94	A	98	LEU	0	0.070	0.039	20.570	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	99	PRO	0	-0.076	-0.031	21.776	0.007	0.007	0.000	0.000	0.000	0.000
96	A	100	PHE	0	-0.022	-0.014	17.065	0.003	0.003	0.000	0.000	0.000	0.000
97	A	101	PRO	0	-0.008	0.008	15.659	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	102	ILE	0	0.030	0.002	15.862	0.023	0.023	0.000	0.000	0.000	0.000
99	A	103	ILE	0	-0.003	-0.025	10.632	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.859	-0.927	14.742	0.307	0.307	0.000	0.000	0.000	0.000
101	A	105	ASP	-1	-0.750	-0.898	12.140	0.730	0.730	0.000	0.000	0.000	0.000
102	A	106	ARG	1	0.889	0.949	14.732	-0.284	-0.284	0.000	0.000	0.000	0.000
103	A	107	ASN	0	-0.039	-0.035	16.561	-0.070	-0.070	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.799	0.901	13.955	-0.272	-0.272	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.844	-0.904	12.306	0.585	0.585	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.036	-0.026	8.628	0.164	0.164	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.002	-0.013	7.679	0.315	0.315	0.000	0.000	0.000	0.000
108	A	112	ILE	0	-0.022	0.006	8.087	0.172	0.172	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.046	-0.015	5.193	0.345	0.345	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.062	-0.043	3.000	-0.236	0.629	0.168	-0.169	-0.864	-0.001
111	A	115	GLY	0	0.000	0.005	3.805	0.250	0.775	0.008	-0.192	-0.340	-0.001
112	A	116	MET	0	-0.059	-0.008	5.329	-1.248	-1.202	-0.001	-0.002	-0.043	0.000
113	A	117	LEU	0	-0.015	-0.007	7.358	-0.278	-0.278	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.832	-0.914	10.329	0.337	0.337	0.000	0.000	0.000	0.000
115	A	119	PRO	0	0.005	-0.017	11.594	0.031	0.031	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.008	0.025	14.236	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.874	-0.957	15.593	0.342	0.342	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.813	0.895	16.967	-0.268	-0.268	0.000	0.000	0.000	0.000
119	A	123	ASP	-1	-0.792	-0.872	19.719	0.136	0.136	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.825	-0.879	21.449	0.157	0.157	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.796	0.853	22.489	-0.148	-0.148	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.071	0.043	21.186	0.014	0.014	0.000	0.000	0.000	0.000
123	A	127	MET	0	-0.055	-0.027	19.194	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.037	0.045	15.084	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	129	VAL	0	-0.038	-0.042	14.565	0.018	0.018	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.021	-0.032	10.700	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.030	0.029	10.284	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.735	0.814	10.587	0.019	0.019	0.000	0.000	0.000	0.000
129	A	133	VAL	0	-0.003	0.020	5.224	-0.087	-0.087	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.026	0.002	8.556	0.224	0.224	0.000	0.000	0.000	0.000
131	A	135	PHE	0	0.017	-0.002	2.708	-1.970	-0.435	0.747	-0.543	-1.739	-0.005
132	A	136	VAL	0	0.014	0.008	6.424	0.093	0.093	0.000	0.000	0.000	0.000
133	A	137	PHE	0	0.057	0.011	2.885	-0.923	-0.250	0.136	-0.153	-0.656	0.002
134	A	138	GLY	0	0.051	0.025	8.208	-0.096	-0.096	0.000	0.000	0.000	0.000
135	A	139	PRO	0	0.052	0.029	10.589	0.088	0.088	0.000	0.000	0.000	0.000
136	A	140	ASP	-1	-0.811	-0.884	10.623	0.106	0.106	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.858	0.946	8.501	-0.378	-0.378	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.841	0.922	5.894	0.173	0.173	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.018	-0.008	2.304	-0.477	-0.461	2.414	-0.697	-1.733	-0.001
140	A	144	LYS	1	0.746	0.863	5.651	-0.193	-0.193	0.000	0.000	0.000	0.000
141	A	145	LEU	0	0.009	0.011	8.209	-0.118	-0.118	0.000	0.000	0.000	0.000
142	A	146	SER	0	0.024	0.006	5.400	0.304	0.304	0.000	0.000	0.000	0.000
143	A	147	ILE	0	0.000	0.003	7.719	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	148	LEU	0	0.016	0.011	7.684	0.079	0.079	0.000	0.000	0.000	0.000
145	A	149	TYR	0	0.024	0.022	10.644	0.015	0.015	0.000	0.000	0.000	0.000
146	A	150	PRO	0	0.076	0.036	14.247	0.043	0.043	0.000	0.000	0.000	0.000
147	A	151	ALA	0	0.041	0.005	15.784	0.015	0.015	0.000	0.000	0.000	0.000
148	A	152	THR	0	-0.020	-0.001	17.997	0.010	0.010	0.000	0.000	0.000	0.000
149	A	153	THR	0	-0.045	-0.031	18.226	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	154	GLY	0	0.037	0.026	18.348	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	155	ARG	1	0.748	0.840	12.303	-0.072	-0.072	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.046	0.026	18.105	0.036	0.036	0.000	0.000	0.000	0.000
153	A	157	PHE	0	0.060	0.003	17.095	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.836	-0.886	19.551	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.847	-0.910	17.423	-0.209	-0.209	0.000	0.000	0.000	0.000
156	A	160	ILE	0	-0.009	-0.007	14.421	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	161	LEU	0	0.016	0.001	16.727	0.006	0.006	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.787	0.892	19.352	0.199	0.199	0.000	0.000	0.000	0.000
159	A	163	VAL	0	0.008	-0.008	14.137	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	164	VAL	0	0.011	0.010	14.764	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	165	ILE	0	0.000	0.006	16.629	0.004	0.004	0.000	0.000	0.000	0.000
162	A	166	SER	0	-0.030	0.001	17.786	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	167	LEU	0	-0.004	-0.002	11.826	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	168	GLN	0	-0.012	-0.016	16.310	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	169	LEU	0	-0.015	-0.003	18.760	0.007	0.007	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.060	-0.048	17.304	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	171	ALA	0	-0.055	-0.031	16.587	0.001	0.001	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.897	-0.935	18.484	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	173	LYS	1	0.818	0.899	22.012	0.051	0.051	0.000	0.000	0.000	0.000
170	A	174	ARG	1	0.834	0.901	21.663	0.099	0.099	0.000	0.000	0.000	0.000
171	A	175	VAL	0	0.002	-0.007	22.265	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	176	ALA	0	0.024	0.023	20.564	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	177	THR	0	0.021	0.000	20.210	0.011	0.011	0.000	0.000	0.000	0.000
174	A	178	PRO	0	-0.018	-0.003	21.486	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	179	VAL	0	0.025	-0.005	22.206	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.905	-0.956	23.432	-0.162	-0.162	0.000	0.000	0.000	0.000
177	A	181	TRP	0	-0.052	0.004	21.711	0.010	0.010	0.000	0.000	0.000	0.000
178	A	182	LYS	1	0.903	0.941	24.169	0.114	0.114	0.000	0.000	0.000	0.000
179	A	183	ASP	-1	-0.838	-0.933	25.176	-0.061	-0.061	0.000	0.000	0.000	0.000
180	A	184	GLY	0	-0.008	-0.001	26.512	0.009	0.009	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.879	-0.927	27.759	-0.102	-0.102	0.000	0.000	0.000	0.000
182	A	186	SER	0	-0.080	-0.058	28.516	0.001	0.001	0.000	0.000	0.000	0.000
183	A	187	VAL	0	0.016	0.021	25.295	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	188	MET	0	-0.028	-0.017	24.910	0.002	0.002	0.000	0.000	0.000	0.000
185	A	189	VAL	0	-0.006	0.011	24.912	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	190	LEU	0	0.035	0.020	19.845	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	191	PRO	0	-0.018	-0.020	21.836	0.016	0.016	0.000	0.000	0.000	0.000
188	A	192	THR	0	-0.002	-0.011	21.159	0.007	0.007	0.000	0.000	0.000	0.000
189	A	193	ILE	0	-0.021	0.028	24.301	0.013	0.013	0.000	0.000	0.000	0.000
190	A	194	PRO	0	0.074	0.034	27.049	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.790	-0.872	30.561	-0.088	-0.088	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.835	-0.919	33.321	-0.080	-0.080	0.000	0.000	0.000	0.000
193	A	197	GLU	-1	-0.784	-0.858	27.834	-0.095	-0.095	0.000	0.000	0.000	0.000
194	A	198	ALA	0	0.027	0.012	30.512	0.005	0.005	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.768	0.852	31.688	0.082	0.082	0.000	0.000	0.000	0.000
196	A	200	LYS	1	0.871	0.932	34.110	0.057	0.057	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.002	0.007	27.040	0.005	0.005	0.000	0.000	0.000	0.000
198	A	202	PHE	0	0.011	0.004	26.546	0.002	0.002	0.000	0.000	0.000	0.000
199	A	203	PRO	0	0.007	0.001	32.585	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.853	0.921	32.297	0.060	0.060	0.000	0.000	0.000	0.000
201	A	205	GLY	0	0.017	0.026	35.765	0.001	0.001	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.025	-0.013	31.986	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	207	PHE	0	-0.006	-0.003	33.793	0.003	0.003	0.000	0.000	0.000	0.000
204	A	208	THR	0	0.002	-0.005	33.575	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	209	LYS	1	0.918	0.975	33.400	0.125	0.125	0.000	0.000	0.000	0.000
206	A	210	GLU	-1	-0.830	-0.927	34.347	-0.113	-0.113	0.000	0.000	0.000	0.000
207	A	211	LEU	0	-0.054	-0.030	32.197	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.013	-0.006	35.903	0.004	0.004	0.000	0.000	0.000	0.000
209	A	213	SER	0	-0.004	0.003	33.125	0.003	0.003	0.000	0.000	0.000	0.000
210	A	214	GLY	0	0.042	0.026	36.163	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	215	LYS	1	0.920	0.966	30.556	0.167	0.167	0.000	0.000	0.000	0.000
212	A	216	LYS	1	0.935	0.958	32.654	0.093	0.093	0.000	0.000	0.000	0.000
213	A	217	TYR	0	0.011	-0.009	27.280	0.003	0.003	0.000	0.000	0.000	0.000
214	A	218	LEU	0	-0.024	-0.003	28.073	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	219	ARG	1	0.828	0.919	27.205	0.153	0.153	0.000	0.000	0.000	0.000
216	A	220	TYR	0	0.045	0.016	28.645	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	221	THR	0	-0.017	-0.028	28.939	0.009	0.009	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.043	0.015	30.314	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	223	GLN	0	0.053	0.039	26.750	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	224	PRO	0	0.003	0.013	26.867	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)