FMO DATABASE

FMODB ID: L77J9

Calculation Name: 3K94-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-hydroxycysteine

ligand 3-letter code: CSO

PDB ID: 3K94

Chain ID: A

ChEMBL ID:

UniProt ID: A4IM54

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	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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2484068.901566
FMO2-HF: Nuclear repulsion	2398026.615187
FMO2-HF: Total energy	-86042.286379
FMO2-MP2: Total energy	-86288.102864

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:1:MET)

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

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.
-26.664	-14.891	13.617	-10.021	-15.37	-0.075

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.011

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	3	ILE	0	0.019	0.024	2.980	-2.191	0.751	2.299	-1.592	-3.649	0.004
4	A	4	HIS	0	-0.011	0.005	4.481	-0.786	-0.694	-0.001	-0.022	-0.070	0.000
5	A	5	ILE	0	0.052	0.020	7.987	0.218	0.218	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.020	-0.004	10.678	-0.185	-0.185	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.052	0.023	14.019	0.057	0.057	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.006	-0.013	17.030	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.030	0.002	20.376	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.024	-0.019	22.377	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	ARG	1	1.020	1.006	21.606	0.034	0.034	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.928	-0.970	22.885	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.031	-0.017	22.877	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.004	0.014	17.788	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.006	0.019	16.902	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.821	-0.907	18.798	-0.236	-0.236	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.065	0.018	14.004	-0.055	-0.055	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.904	0.939	14.259	0.173	0.173	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.122	-0.056	15.084	-0.064	-0.064	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.058	-0.036	11.751	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.813	-0.895	10.415	-0.878	-0.878	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.019	-0.025	8.639	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.962	-0.974	7.705	-1.159	-1.159	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.881	-0.942	2.121	-19.765	-17.153	7.461	-5.309	-4.765	-0.068
25	A	25	VAL	0	-0.050	-0.006	2.780	-4.724	-2.997	0.570	-1.112	-1.184	-0.011
26	A	26	CSO	0	-0.035	-0.011	2.998	-0.655	0.117	2.631	-1.065	-2.338	0.000
27	A	27	TRP	0	0.018	-0.019	5.038	0.095	0.143	-0.001	-0.005	-0.042	0.000
28	A	28	VAL	0	0.010	-0.003	7.426	0.293	0.293	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.010	0.004	10.125	-0.208	-0.208	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.033	0.010	13.815	0.078	0.078	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.857	-0.914	16.219	0.176	0.176	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.868	0.885	19.415	-0.106	-0.106	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.017	0.008	17.088	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.015	-0.015	16.238	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.047	-0.002	17.281	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.033	-0.006	17.875	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.025	-0.009	12.529	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.008	0.008	16.139	-0.042	-0.042	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.971	-0.998	18.549	0.025	0.025	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.095	-0.035	16.694	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.031	-0.004	17.865	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.028	-0.014	12.299	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.949	0.967	13.353	-0.171	-0.171	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.005	0.008	10.806	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.019	-0.012	6.158	-0.123	-0.123	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.921	0.968	8.624	-1.190	-1.190	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.016	-0.002	11.069	0.010	0.010	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.018	0.007	10.557	0.043	0.043	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.067	0.031	15.811	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.902	-0.945	19.587	0.283	0.283	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.010	-0.045	21.015	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.908	-0.947	24.597	0.145	0.145	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.049	-0.019	23.935	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.072	-0.027	21.894	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.002	-0.006	26.004	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.054	0.029	28.435	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.903	-0.977	30.075	0.079	0.079	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.777	-0.882	25.089	0.094	0.094	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.014	0.023	25.384	0.014	0.014	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.017	-0.003	26.334	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.909	0.940	25.302	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.008	-0.006	19.410	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.021	-0.013	22.808	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.071	-0.019	24.735	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.033	-0.013	23.196	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.088	-0.056	17.796	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.043	0.018	20.294	0.031	0.031	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.947	-0.971	17.908	0.229	0.229	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.100	-0.035	14.547	0.036	0.036	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.862	-0.933	12.260	0.679	0.679	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.036	-0.023	14.249	0.094	0.094	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.055	-0.030	12.406	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.012	0.016	16.633	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.082	0.040	19.214	0.037	0.037	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.920	-0.963	17.621	0.468	0.468	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.809	0.892	20.951	-0.369	-0.369	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.941	-0.971	24.027	0.211	0.211	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.919	0.977	18.634	-0.424	-0.424	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.006	0.003	19.959	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.782	-0.913	18.005	0.380	0.380	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.061	-0.035	14.895	0.105	0.105	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.911	-0.960	14.887	0.429	0.429	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.009	0.021	14.898	0.081	0.081	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.007	0.010	11.763	0.127	0.127	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.019	-0.015	10.380	0.318	0.318	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.850	-0.899	10.849	0.749	0.749	0.000	0.000	0.000	0.000
87	A	87	TRP	0	0.018	0.016	5.406	0.259	0.382	-0.001	-0.011	-0.111	0.000
88	A	88	ALA	0	-0.005	-0.016	6.363	0.389	0.389	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.020	-0.015	6.445	0.667	0.667	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-1.004	-1.000	8.577	0.874	0.874	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.070	-0.031	2.867	-1.562	-0.760	0.336	-0.214	-0.924	-0.001
92	A	92	THR	0	-0.127	-0.059	3.799	-0.419	0.140	0.024	-0.151	-0.432	-0.001
93	A	93	ALA	0	0.044	0.038	2.651	-0.753	0.480	0.286	-0.425	-1.094	0.002
94	A	94	ARG	1	0.916	0.957	3.261	1.632	2.308	0.014	-0.098	-0.592	0.000
95	A	95	CSO	0	-0.051	-0.039	4.865	0.507	0.694	-0.001	-0.017	-0.169	0.000
96	A	96	ILE	0	0.053	0.043	5.810	-0.265	-0.265	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.830	0.918	7.964	1.158	1.158	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.020	0.012	10.411	0.149	0.149	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.024	-0.002	10.718	-0.090	-0.090	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.004	-0.006	15.206	0.067	0.067	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.027	0.016	17.050	0.031	0.031	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.041	-0.039	18.958	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.025	-0.002	22.179	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.011	-0.012	25.534	0.015	0.015	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.846	0.919	27.052	-0.131	-0.131	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.061	0.017	26.387	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.816	-0.895	26.829	0.114	0.114	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.044	0.022	22.616	0.018	0.018	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.006	0.016	21.884	0.012	0.012	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.027	-0.034	22.569	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.047	0.033	23.449	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.019	-0.009	18.566	0.056	0.056	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.024	-0.010	18.969	0.010	0.010	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.929	-0.970	20.973	0.120	0.120	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.026	0.005	16.472	0.016	0.016	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.018	-0.019	15.509	0.023	0.023	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.041	-0.014	17.685	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.930	0.973	18.114	-0.394	-0.394	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.105	-0.096	14.292	0.027	0.027	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.060	0.031	15.337	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.981	-0.989	16.035	0.233	0.233	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.872	0.946	10.554	-0.637	-0.637	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.014	-0.002	8.817	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.023	0.007	10.172	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.917	-0.964	12.096	-0.626	-0.626	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.007	0.009	13.514	0.058	0.058	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.025	-0.011	14.271	-0.050	-0.050	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.784	-0.885	16.849	-0.050	-0.050	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.861	0.927	19.683	0.043	0.043	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.105	-0.053	22.071	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.034	-0.030	21.708	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.021	0.020	16.562	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.047	-0.016	18.473	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.015	-0.039	16.049	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.005	-0.008	18.216	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	HIS	0	0.035	0.065	17.527	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.074	0.033	19.394	0.012	0.012	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.002	0.030	21.945	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.034	0.026	21.724	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.036	-0.035	21.771	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.052	-0.044	17.510	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.007	-0.012	18.447	0.016	0.016	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.023	-0.002	18.651	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	144	MET	0	0.016	0.005	17.611	0.028	0.028	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.023	-0.001	20.305	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.868	-0.941	18.920	-0.465	-0.465	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.012	-0.007	21.778	0.029	0.029	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.898	0.961	19.122	0.416	0.416	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.031	-0.017	19.301	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.079	0.010	24.703	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.029	-0.043	27.286	0.012	0.012	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.032	-0.024	24.651	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.039	-0.023	26.314	0.016	0.016	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.001	-0.004	23.767	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.004	-0.013	27.217	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.004	0.021	27.614	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.011	0.003	24.869	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.040	-0.029	28.122	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.929	-0.976	29.837	0.028	0.028	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.030	-0.020	32.756	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.004	0.025	28.825	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.030	0.023	30.934	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.885	-0.955	30.787	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.006	-0.003	26.901	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.015	-0.004	29.351	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.045	-0.005	27.637	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.002	0.012	27.596	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.007	-0.020	27.800	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.014	0.000	25.131	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.949	0.988	30.752	0.104	0.104	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.043	-0.022	33.406	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.018	0.018	33.451	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.030	0.008	32.249	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.012	-0.024	33.101	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	175	ASN	0	0.002	0.002	33.573	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	CSO	0	-0.027	0.000	34.134	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.040	0.024	34.215	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.006	0.006	32.135	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.018	-0.005	34.753	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ARG	1	1.022	1.015	30.659	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.028	-0.009	35.183	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.060	-0.032	37.960	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.023	-0.015	34.272	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.042	-0.024	35.028	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	CSO	0	0.013	-0.006	31.498	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.009	0.019	31.017	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.034	0.016	30.799	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.019	-0.033	29.623	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.888	-0.940	29.278	-0.135	-0.135	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.041	0.012	23.831	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.019	-0.015	27.991	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.009	0.013	27.655	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.010	-0.011	24.739	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.010	-0.005	22.227	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.033	0.009	23.347	0.024	0.024	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.069	-0.044	23.135	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.053	0.017	20.546	0.014	0.014	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.003	0.007	23.811	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.004	-0.003	23.236	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.004	0.001	26.539	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.928	-0.959	28.702	0.022	0.022	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.016	0.003	28.395	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.011	-0.020	23.040	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.017	0.002	24.208	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	MET	0	0.019	0.015	22.645	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.034	-0.014	19.497	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.020	0.007	21.926	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.862	0.936	19.324	0.310	0.310	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.041	0.010	22.800	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.009	-0.003	25.170	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.754	-0.858	27.302	-0.093	-0.093	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.044	-0.034	30.246	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.047	-0.015	32.950	0.003	0.003	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.009	0.000	30.545	-0.004	-0.004	0.000	0.000	0.000	0.000

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