FMO DATABASE

FMODB ID: K2G83

Calculation Name: 2A2J-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s,s-(2-hydroxyethyl)thiocysteine

ligand 3-letter code: CME

PDB ID: 2A2J

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIJ1

Base Structure: X-ray

Registration Date: 2023-09-27

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2180681.249629
FMO2-HF: Nuclear repulsion	2100745.857207
FMO2-HF: Total energy	-79935.392422
FMO2-MP2: Total energy	-80169.172732

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:24:PRO)

Summations of interaction energy for fragment #1(A:24: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.
-25.204	-22.775	19.978	-8.968	-13.437	0.02

Interaction energy analysis for fragmet #1(A:24:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.005

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	26	LYS	1	0.851	0.923	3.631	-1.377	0.683	-0.009	-0.945	-1.106	-0.001
4	A	27	ASP	-1	-0.720	-0.832	4.882	-0.893	-0.893	0.000	0.000	0.000	0.000
5	A	28	GLY	0	-0.015	0.003	5.938	0.408	0.408	0.000	0.000	0.000	0.000
6	A	29	CME	0	-0.062	-0.003	5.744	0.479	0.479	0.000	0.000	0.000	0.000
7	A	30	GLY	0	0.060	0.030	4.058	-1.069	-0.902	0.000	-0.038	-0.129	0.000
8	A	31	ASP	-1	-0.867	-0.935	5.284	0.506	0.506	0.000	0.000	0.000	0.000
9	A	32	LEU	0	-0.038	-0.011	6.404	-0.087	-0.087	0.000	0.000	0.000	0.000
10	A	33	ASP	-1	-0.826	-0.919	9.410	0.437	0.437	0.000	0.000	0.000	0.000
11	A	34	PHE	0	-0.012	-0.024	12.381	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	35	ASP	-1	-0.803	-0.892	13.777	-0.146	-0.146	0.000	0.000	0.000	0.000
13	A	36	TRP	0	-0.072	-0.034	8.438	0.020	0.020	0.000	0.000	0.000	0.000
14	A	37	LEU	0	-0.069	-0.051	15.107	0.018	0.018	0.000	0.000	0.000	0.000
15	A	38	ASP	-1	-0.876	-0.915	18.414	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	39	ASP	-1	-0.962	-0.968	20.537	-0.090	-0.090	0.000	0.000	0.000	0.000
17	A	40	GLY	0	0.000	0.000	21.750	0.006	0.006	0.000	0.000	0.000	0.000
18	A	41	TRP	0	0.021	-0.019	19.660	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	42	LEU	0	-0.031	0.005	20.014	0.000	0.000	0.000	0.000	0.000	0.000
20	A	43	THR	0	0.020	-0.006	20.738	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	44	LEU	0	0.022	0.032	13.907	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	45	LEU	0	-0.020	-0.012	16.960	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	46	ARG	1	0.789	0.871	18.691	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	47	ARG	1	0.844	0.898	13.317	0.381	0.381	0.000	0.000	0.000	0.000
25	A	48	TRP	0	-0.001	-0.017	10.191	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	49	LEU	0	0.006	0.018	15.481	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	50	ASN	0	-0.031	-0.013	18.373	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	51	ASP	-1	-0.804	-0.871	13.112	-0.430	-0.430	0.000	0.000	0.000	0.000
29	A	52	ALA	0	-0.003	-0.002	15.137	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	53	GLN	0	0.017	-0.002	15.963	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	54	ARG	1	0.901	0.953	16.571	0.382	0.382	0.000	0.000	0.000	0.000
32	A	55	ALA	0	-0.026	-0.004	14.273	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	56	GLY	0	0.000	0.008	16.234	0.002	0.002	0.000	0.000	0.000	0.000
34	A	57	VAL	0	-0.045	-0.012	15.255	0.034	0.034	0.000	0.000	0.000	0.000
35	A	58	SER	0	-0.002	-0.016	18.265	0.003	0.003	0.000	0.000	0.000	0.000
36	A	59	GLU	-1	-0.933	-0.966	20.972	0.051	0.051	0.000	0.000	0.000	0.000
37	A	60	PRO	0	0.043	0.048	19.127	0.032	0.032	0.000	0.000	0.000	0.000
38	A	61	ASN	0	-0.010	-0.021	19.895	0.012	0.012	0.000	0.000	0.000	0.000
39	A	62	ALA	0	-0.028	-0.024	22.180	0.008	0.008	0.000	0.000	0.000	0.000
40	A	63	MET	0	-0.012	0.005	21.189	0.018	0.018	0.000	0.000	0.000	0.000
41	A	64	VAL	0	-0.013	-0.019	21.501	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	65	LEU	0	0.000	0.019	23.660	0.016	0.016	0.000	0.000	0.000	0.000
43	A	66	ALA	0	0.009	-0.004	25.841	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	67	THR	0	0.001	-0.001	27.651	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	68	VAL	0	0.016	0.001	31.313	0.012	0.012	0.000	0.000	0.000	0.000
46	A	69	ALA	0	0.029	0.014	34.009	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	70	ASP	-1	-0.887	-0.938	37.193	0.125	0.125	0.000	0.000	0.000	0.000
48	A	71	GLY	0	0.013	0.006	36.956	0.000	0.000	0.000	0.000	0.000	0.000
49	A	72	LYS	1	0.868	0.938	34.094	-0.134	-0.134	0.000	0.000	0.000	0.000
50	A	73	PRO	0	0.032	0.017	29.117	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	74	VAL	0	-0.025	-0.012	30.986	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	75	THR	0	0.013	0.004	25.872	0.005	0.005	0.000	0.000	0.000	0.000
53	A	76	ARG	1	0.798	0.886	27.736	-0.172	-0.172	0.000	0.000	0.000	0.000
54	A	77	SER	0	0.033	0.013	24.791	0.012	0.012	0.000	0.000	0.000	0.000
55	A	78	VAL	0	-0.052	-0.017	26.162	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	79	LEU	0	0.004	0.003	25.988	0.006	0.006	0.000	0.000	0.000	0.000
57	A	80	CYS	0	-0.023	0.003	24.597	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	81	LYS	1	0.872	0.928	26.738	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	82	ILE	0	0.014	0.025	28.890	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	83	LEU	0	0.017	0.007	21.874	0.015	0.015	0.000	0.000	0.000	0.000
61	A	84	ASP	-1	-0.759	-0.855	26.604	0.032	0.032	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.726	-0.862	27.832	0.023	0.023	0.000	0.000	0.000	0.000
63	A	86	SER	0	-0.083	-0.052	29.330	0.008	0.008	0.000	0.000	0.000	0.000
64	A	87	GLY	0	-0.009	-0.013	27.688	0.010	0.010	0.000	0.000	0.000	0.000
65	A	88	VAL	0	-0.027	-0.003	23.627	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	89	ALA	0	0.020	0.013	27.091	0.008	0.008	0.000	0.000	0.000	0.000
67	A	90	PHE	0	0.021	0.002	28.961	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	91	PHE	0	0.048	0.007	30.820	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	92	THR	0	-0.071	-0.056	33.716	0.007	0.007	0.000	0.000	0.000	0.000
70	A	93	SER	0	0.001	0.000	36.199	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	94	TYR	0	0.026	0.000	38.571	0.008	0.008	0.000	0.000	0.000	0.000
72	A	95	THR	0	0.023	0.010	40.695	0.002	0.002	0.000	0.000	0.000	0.000
73	A	96	SER	0	-0.031	-0.011	37.751	0.004	0.004	0.000	0.000	0.000	0.000
74	A	97	ALA	0	0.106	0.031	37.549	0.001	0.001	0.000	0.000	0.000	0.000
75	A	98	LYS	1	0.906	0.963	32.271	-0.099	-0.099	0.000	0.000	0.000	0.000
76	A	99	GLY	0	0.004	0.000	35.646	0.003	0.003	0.000	0.000	0.000	0.000
77	A	100	GLU	-1	-0.904	-0.950	38.247	0.093	0.093	0.000	0.000	0.000	0.000
78	A	101	GLN	0	0.052	0.015	34.731	0.009	0.009	0.000	0.000	0.000	0.000
79	A	102	LEU	0	-0.014	-0.006	32.634	0.003	0.003	0.000	0.000	0.000	0.000
80	A	103	ALA	0	-0.057	-0.016	36.705	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	104	VAL	0	-0.021	-0.002	39.959	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	105	THR	0	-0.017	-0.015	34.922	0.002	0.002	0.000	0.000	0.000	0.000
83	A	106	PRO	0	0.002	0.027	35.566	0.007	0.007	0.000	0.000	0.000	0.000
84	A	107	TYR	0	-0.001	-0.019	31.959	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	108	ALA	0	-0.038	-0.015	29.185	0.001	0.001	0.000	0.000	0.000	0.000
86	A	109	SER	0	0.006	-0.010	23.837	0.007	0.007	0.000	0.000	0.000	0.000
87	A	110	ALA	0	0.006	0.000	23.549	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	111	THR	0	0.014	0.008	17.428	0.004	0.004	0.000	0.000	0.000	0.000
89	A	112	PHE	0	0.024	0.002	17.331	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	113	PRO	0	0.002	0.004	15.972	0.063	0.063	0.000	0.000	0.000	0.000
91	A	114	TRP	0	-0.013	-0.013	13.092	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	115	TYR	0	0.020	-0.021	11.642	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	116	GLN	0	-0.046	-0.013	10.605	0.176	0.176	0.000	0.000	0.000	0.000
94	A	117	LEU	0	0.036	0.015	9.129	-0.114	-0.114	0.000	0.000	0.000	0.000
95	A	118	GLY	0	-0.024	-0.010	6.765	0.011	0.011	0.000	0.000	0.000	0.000
96	A	119	ARG	1	0.763	0.867	7.340	0.764	0.764	0.000	0.000	0.000	0.000
97	A	120	GLN	0	-0.056	-0.033	9.766	-0.161	-0.161	0.000	0.000	0.000	0.000
98	A	121	ALA	0	0.026	0.020	13.124	0.022	0.022	0.000	0.000	0.000	0.000
99	A	122	HIS	0	0.031	0.035	15.650	-0.078	-0.078	0.000	0.000	0.000	0.000
100	A	123	VAL	0	0.006	0.005	19.149	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	124	GLN	0	-0.011	0.001	22.609	0.015	0.015	0.000	0.000	0.000	0.000
102	A	125	GLY	0	0.074	0.047	25.700	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	126	PRO	0	0.012	0.015	29.238	0.002	0.002	0.000	0.000	0.000	0.000
104	A	127	VAL	0	-0.061	-0.026	31.381	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	128	SER	0	-0.002	0.011	33.720	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	129	LYS	1	0.882	0.946	35.485	-0.065	-0.065	0.000	0.000	0.000	0.000
107	A	130	VAL	0	-0.032	0.001	34.592	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	131	SER	0	0.014	-0.026	37.568	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	132	THR	0	0.007	-0.029	40.594	0.000	0.000	0.000	0.000	0.000	0.000
110	A	133	GLU	-1	-0.862	-0.910	41.626	0.011	0.011	0.000	0.000	0.000	0.000
111	A	134	GLU	-1	-0.754	-0.830	35.612	0.038	0.038	0.000	0.000	0.000	0.000
112	A	135	ILE	0	-0.040	-0.021	38.454	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	136	PHE	0	0.034	0.014	40.073	0.000	0.000	0.000	0.000	0.000	0.000
114	A	137	THR	0	0.011	0.011	37.668	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	138	TYR	0	0.031	-0.013	32.291	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	139	TRP	0	-0.061	-0.045	37.093	0.003	0.003	0.000	0.000	0.000	0.000
117	A	140	SER	0	-0.021	-0.025	39.701	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	141	MET	0	-0.031	0.005	33.532	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	142	ARG	1	0.781	0.912	35.800	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	143	PRO	0	0.073	0.037	36.201	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	144	ARG	1	0.933	0.933	39.134	0.003	0.003	0.000	0.000	0.000	0.000
122	A	145	GLY	0	0.018	0.013	40.797	0.003	0.003	0.000	0.000	0.000	0.000
123	A	146	ALA	0	0.032	0.007	36.988	0.005	0.005	0.000	0.000	0.000	0.000
124	A	147	GLN	0	-0.055	-0.009	38.895	0.005	0.005	0.000	0.000	0.000	0.000
125	A	148	LEU	0	0.056	0.027	41.742	0.004	0.004	0.000	0.000	0.000	0.000
126	A	149	GLY	0	0.015	0.005	40.411	0.003	0.003	0.000	0.000	0.000	0.000
127	A	150	ALA	0	-0.060	-0.033	39.499	0.005	0.005	0.000	0.000	0.000	0.000
128	A	151	TRP	0	-0.011	-0.013	41.073	0.005	0.005	0.000	0.000	0.000	0.000
129	A	152	ALA	0	-0.019	0.001	43.647	0.001	0.001	0.000	0.000	0.000	0.000
130	A	153	SER	0	-0.030	-0.010	40.912	0.004	0.004	0.000	0.000	0.000	0.000
131	A	154	GLN	0	0.000	-0.004	43.001	0.003	0.003	0.000	0.000	0.000	0.000
132	A	155	GLN	0	0.028	0.014	41.088	0.007	0.007	0.000	0.000	0.000	0.000
133	A	156	SER	0	0.001	0.003	43.681	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	157	ARG	1	0.910	0.980	45.139	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	158	PRO	0	0.013	0.008	46.720	0.002	0.002	0.000	0.000	0.000	0.000
136	A	159	VAL	0	0.000	-0.007	44.575	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	160	GLY	0	0.022	0.028	46.583	0.003	0.003	0.000	0.000	0.000	0.000
138	A	161	SER	0	-0.008	-0.014	46.299	0.000	0.000	0.000	0.000	0.000	0.000
139	A	162	ARG	1	0.871	0.896	39.828	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	163	ALA	0	0.087	0.039	44.659	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	164	GLN	0	-0.043	-0.020	47.805	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	165	LEU	0	0.021	0.006	41.804	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	166	ASP	-1	-0.776	-0.852	44.725	0.032	0.032	0.000	0.000	0.000	0.000
144	A	167	ASN	0	-0.039	-0.032	46.803	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	168	GLN	0	-0.014	0.001	45.898	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	169	LEU	0	0.039	0.014	43.313	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	170	ALA	0	0.005	0.014	46.963	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	171	GLU	-1	-0.924	-0.949	50.281	0.027	0.027	0.000	0.000	0.000	0.000
149	A	172	VAL	0	0.026	-0.001	46.530	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	173	THR	0	-0.033	-0.041	47.658	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	174	ARG	1	0.938	0.974	49.542	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	175	ARG	1	0.855	0.920	51.638	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	176	PHE	0	-0.007	-0.002	48.722	0.000	0.000	0.000	0.000	0.000	0.000
154	A	177	ALA	0	0.017	0.027	50.962	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	178	ASP	-1	-0.912	-0.955	52.313	0.002	0.002	0.000	0.000	0.000	0.000
156	A	179	GLN	0	-0.055	-0.044	50.792	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	180	ASP	-1	-0.830	-0.904	48.873	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	181	GLN	0	-0.058	-0.023	47.247	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	182	ILE	0	0.008	0.017	45.295	0.002	0.002	0.000	0.000	0.000	0.000
160	A	183	PRO	0	0.008	0.025	46.162	0.000	0.000	0.000	0.000	0.000	0.000
161	A	184	VAL	0	0.052	0.018	42.685	0.001	0.001	0.000	0.000	0.000	0.000
162	A	185	PRO	0	-0.004	0.000	42.901	0.000	0.000	0.000	0.000	0.000	0.000
163	A	186	PRO	0	0.006	-0.002	45.051	0.002	0.002	0.000	0.000	0.000	0.000
164	A	187	GLY	0	0.020	0.021	44.873	0.001	0.001	0.000	0.000	0.000	0.000
165	A	188	TRP	0	-0.056	-0.034	36.697	0.005	0.005	0.000	0.000	0.000	0.000
166	A	189	GLY	0	0.056	0.010	39.346	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	190	GLY	0	0.012	0.008	35.620	0.002	0.002	0.000	0.000	0.000	0.000
168	A	191	TYR	0	-0.050	-0.018	33.405	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	192	ARG	1	0.811	0.884	30.575	-0.053	-0.053	0.000	0.000	0.000	0.000
170	A	193	ILE	0	-0.014	-0.002	26.594	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	194	ALA	0	0.052	0.027	28.608	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	195	PRO	0	-0.014	-0.009	25.551	0.016	0.016	0.000	0.000	0.000	0.000
173	A	196	GLU	-1	-0.955	-0.982	26.307	0.151	0.151	0.000	0.000	0.000	0.000
174	A	197	ILE	0	-0.024	-0.024	22.396	0.007	0.007	0.000	0.000	0.000	0.000
175	A	198	VAL	0	-0.016	0.001	19.249	0.001	0.001	0.000	0.000	0.000	0.000
176	A	199	GLU	-1	-0.796	-0.885	15.771	0.605	0.605	0.000	0.000	0.000	0.000
177	A	200	PHE	0	0.017	0.014	13.097	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	201	TRP	0	0.003	-0.004	9.352	0.192	0.192	0.000	0.000	0.000	0.000
179	A	202	GLN	0	0.033	-0.009	5.099	0.300	0.300	0.000	0.000	0.000	0.000
180	A	203	GLY	0	0.017	0.011	5.850	0.239	0.239	0.000	0.000	0.000	0.000
181	A	204	ARG	1	0.844	0.911	2.371	-5.041	-1.665	5.812	-3.485	-5.703	-0.003
182	A	205	GLU	-1	-0.789	-0.905	1.910	-9.936	-13.848	14.125	-4.444	-5.769	0.022
183	A	206	ASN	0	0.021	0.012	2.993	-3.379	-2.701	0.051	-0.050	-0.678	0.002
184	A	207	ARG	1	0.810	0.885	4.902	-4.588	-4.528	-0.001	-0.006	-0.052	0.000
185	A	208	MET	0	-0.012	0.006	6.304	-0.701	-0.701	0.000	0.000	0.000	0.000
186	A	209	HIS	0	-0.009	-0.003	6.673	0.797	0.797	0.000	0.000	0.000	0.000
187	A	210	ASN	0	0.013	0.019	6.070	-0.658	-0.658	0.000	0.000	0.000	0.000
188	A	211	ARG	1	0.746	0.852	8.861	-0.928	-0.928	0.000	0.000	0.000	0.000
189	A	212	ILE	0	0.048	0.030	12.329	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	213	ARG	1	0.797	0.886	15.048	-0.427	-0.427	0.000	0.000	0.000	0.000
191	A	214	VAL	0	0.010	0.001	18.534	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	215	ALA	0	0.046	0.021	21.484	0.006	0.006	0.000	0.000	0.000	0.000
193	A	216	ASN	0	-0.020	-0.017	25.037	0.007	0.007	0.000	0.000	0.000	0.000
194	A	217	GLY	0	0.023	0.022	26.249	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	218	ARG	1	0.812	0.904	23.851	-0.223	-0.223	0.000	0.000	0.000	0.000
196	A	219	LEU	0	0.047	0.024	19.215	0.016	0.016	0.000	0.000	0.000	0.000
197	A	220	GLU	-1	-0.810	-0.902	19.564	0.302	0.302	0.000	0.000	0.000	0.000
198	A	221	ARG	1	0.842	0.907	9.958	-0.590	-0.590	0.000	0.000	0.000	0.000
199	A	222	LEU	0	-0.082	-0.027	15.136	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	223	GLN	0	0.045	0.015	14.001	0.178	0.178	0.000	0.000	0.000	0.000
201	A	224	PRO	0	0.039	0.022	10.271	-0.050	-0.050	0.000	0.000	0.000	0.000
202	A	225	GLY	0	-0.023	-0.007	12.487	0.000	0.000	0.000	0.000	0.000	0.000
203	A	226	SER	0	-0.006	0.015	15.689	-0.113	-0.113	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:PRO)