FMO DATABASE

FMODB ID: YNYN2

Calculation Name: 3BCH-A-Xray372

Preferred Name: 40S ribosomal protein SA

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3BCH

Chain ID: A

ChEMBL ID: CHEMBL6119

UniProt ID: P08865

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2296498.923774
FMO2-HF: Nuclear repulsion	2218469.046959
FMO2-HF: Total energy	-78029.876815
FMO2-MP2: Total energy	-78256.919774

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:9:GLN)

Summations of interaction energy for fragment #1(A:9:GLN)

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.
-22.708	-24.082	12.313	-5.225	-5.714	0.049

Interaction energy analysis for fragmet #1(A:9:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / 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	11	LYS	1	0.898	0.951	3.786	-1.337	0.075	-0.004	-0.631	-0.777	0.002
4	A	12	GLU	-1	-0.867	-0.929	6.207	0.121	0.121	0.000	0.000	0.000	0.000
5	A	13	GLU	-1	-0.793	-0.914	8.350	-1.137	-1.137	0.000	0.000	0.000	0.000
6	A	14	ASP	-1	-0.813	-0.865	8.733	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	15	VAL	0	0.016	0.010	7.362	0.316	0.316	0.000	0.000	0.000	0.000
8	A	16	LEU	0	0.020	0.013	10.139	0.032	0.032	0.000	0.000	0.000	0.000
9	A	17	LYS	1	0.813	0.892	12.304	0.065	0.065	0.000	0.000	0.000	0.000
10	A	18	PHE	0	0.016	-0.019	8.725	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.006	0.008	14.064	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.003	-0.005	15.814	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	21	ALA	0	-0.022	-0.005	17.501	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	22	GLY	0	0.017	0.008	18.689	0.002	0.002	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.019	-0.010	13.881	-0.062	-0.062	0.000	0.000	0.000	0.000
16	A	24	HIS	0	0.055	0.018	15.263	0.164	0.164	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.073	-0.024	16.816	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	26	GLY	0	0.069	0.036	20.669	0.011	0.011	0.000	0.000	0.000	0.000
19	A	27	GLY	0	0.023	0.009	22.098	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	28	THR	0	0.006	-0.008	25.413	0.034	0.034	0.000	0.000	0.000	0.000
21	A	29	ASN	0	-0.019	0.002	27.609	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	30	LEU	0	-0.010	-0.011	21.899	0.049	0.049	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.806	-0.899	24.024	0.617	0.617	0.000	0.000	0.000	0.000
24	A	32	PHE	0	0.058	0.009	23.893	0.067	0.067	0.000	0.000	0.000	0.000
25	A	33	GLN	0	-0.015	0.004	21.976	0.010	0.010	0.000	0.000	0.000	0.000
26	A	34	MET	0	-0.011	-0.001	18.029	0.164	0.164	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.938	-0.957	19.361	0.835	0.835	0.000	0.000	0.000	0.000
28	A	36	GLN	0	-0.048	-0.033	16.892	0.135	0.135	0.000	0.000	0.000	0.000
29	A	37	TYR	0	-0.038	-0.037	14.181	0.335	0.335	0.000	0.000	0.000	0.000
30	A	38	ILE	0	0.002	0.023	15.741	0.096	0.096	0.000	0.000	0.000	0.000
31	A	39	TYR	0	-0.036	-0.028	14.695	0.084	0.084	0.000	0.000	0.000	0.000
32	A	40	LYS	1	0.936	0.970	16.709	-0.909	-0.909	0.000	0.000	0.000	0.000
33	A	41	ARG	1	0.888	0.942	20.088	-0.481	-0.481	0.000	0.000	0.000	0.000
34	A	42	LYS	1	0.943	0.981	21.847	-0.517	-0.517	0.000	0.000	0.000	0.000
35	A	43	SER	0	0.039	0.009	25.181	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	44	ASP	-1	-0.876	-0.938	26.963	0.440	0.440	0.000	0.000	0.000	0.000
37	A	45	GLY	0	0.043	0.024	28.261	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	46	ILE	0	-0.073	-0.020	22.899	0.031	0.031	0.000	0.000	0.000	0.000
39	A	47	TYR	0	0.023	0.005	21.813	0.001	0.001	0.000	0.000	0.000	0.000
40	A	48	ILE	0	-0.061	-0.032	16.515	0.008	0.008	0.000	0.000	0.000	0.000
41	A	49	ILE	0	0.053	0.016	14.957	0.067	0.067	0.000	0.000	0.000	0.000
42	A	50	ASN	0	-0.054	-0.037	11.205	0.369	0.369	0.000	0.000	0.000	0.000
43	A	51	LEU	0	0.065	0.016	9.940	0.296	0.296	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.952	0.992	5.592	-4.004	-4.004	0.000	0.000	0.000	0.000
45	A	53	ARG	1	0.860	0.906	7.642	-2.564	-2.564	0.000	0.000	0.000	0.000
46	A	54	THR	0	-0.019	-0.023	10.074	0.006	0.006	0.000	0.000	0.000	0.000
47	A	55	TRP	0	0.019	-0.010	1.775	-11.508	-15.473	11.365	-3.888	-3.512	0.041
48	A	56	GLU	-1	-0.834	-0.890	5.609	6.081	6.081	0.000	0.000	0.000	0.000
49	A	57	LYS	1	0.917	0.961	6.537	-2.738	-2.738	0.000	0.000	0.000	0.000
50	A	58	LEU	0	-0.004	0.008	7.909	-0.522	-0.522	0.000	0.000	0.000	0.000
51	A	59	LEU	0	0.002	-0.001	2.588	-2.189	-1.010	0.952	-0.706	-1.425	0.006
52	A	60	LEU	0	-0.041	-0.019	7.040	-0.767	-0.767	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.038	0.011	10.097	-0.413	-0.413	0.000	0.000	0.000	0.000
54	A	62	ALA	0	0.008	-0.004	8.793	-0.244	-0.244	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.960	0.971	6.629	-1.804	-1.804	0.000	0.000	0.000	0.000
56	A	64	ALA	0	-0.013	-0.002	11.163	-0.144	-0.144	0.000	0.000	0.000	0.000
57	A	65	ILE	0	0.005	-0.007	14.179	-0.096	-0.096	0.000	0.000	0.000	0.000
58	A	66	VAL	0	-0.072	-0.038	12.167	-0.085	-0.085	0.000	0.000	0.000	0.000
59	A	67	ALA	0	-0.040	-0.009	14.842	-0.073	-0.073	0.000	0.000	0.000	0.000
60	A	68	ILE	0	-0.056	-0.009	16.902	0.000	0.000	0.000	0.000	0.000	0.000
61	A	69	GLU	-1	-0.816	-0.888	19.929	0.037	0.037	0.000	0.000	0.000	0.000
62	A	70	ASN	0	-0.017	-0.020	22.120	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	71	PRO	0	-0.029	-0.015	20.297	0.032	0.032	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.059	0.041	21.906	0.037	0.037	0.000	0.000	0.000	0.000
65	A	73	ASP	-1	-0.757	-0.838	23.912	0.106	0.106	0.000	0.000	0.000	0.000
66	A	74	VAL	0	-0.009	-0.004	19.072	0.044	0.044	0.000	0.000	0.000	0.000
67	A	75	SER	0	0.016	0.008	22.388	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	76	VAL	0	-0.035	-0.018	20.022	0.052	0.052	0.000	0.000	0.000	0.000
69	A	77	ILE	0	0.001	-0.001	22.846	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	78	SER	0	-0.025	-0.023	23.982	0.062	0.062	0.000	0.000	0.000	0.000
71	A	79	SER	0	-0.004	-0.015	26.264	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	80	ARG	1	0.789	0.860	24.656	-0.479	-0.479	0.000	0.000	0.000	0.000
73	A	81	ASN	0	0.076	0.030	28.125	0.027	0.027	0.000	0.000	0.000	0.000
74	A	82	THR	0	-0.052	-0.025	24.811	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	83	GLY	0	0.078	0.038	23.796	0.014	0.014	0.000	0.000	0.000	0.000
76	A	84	GLN	0	-0.065	-0.018	24.314	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	85	ARG	1	0.849	0.916	25.042	-0.114	-0.114	0.000	0.000	0.000	0.000
78	A	86	ALA	0	0.010	0.010	20.676	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	87	VAL	0	0.057	0.025	21.163	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	88	LEU	0	0.017	0.012	22.681	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.889	0.948	21.146	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	90	PHE	0	0.044	0.013	14.929	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	91	ALA	0	0.024	0.032	19.643	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	92	ALA	0	-0.032	-0.016	22.294	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.055	-0.012	17.952	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	94	THR	0	-0.036	-0.042	16.260	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.051	0.023	18.944	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	96	ALA	0	-0.017	0.014	20.296	0.009	0.009	0.000	0.000	0.000	0.000
89	A	97	THR	0	0.030	-0.012	22.342	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.054	-0.025	25.297	0.035	0.035	0.000	0.000	0.000	0.000
91	A	99	ILE	0	-0.004	-0.010	26.187	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	100	ALA	0	-0.007	-0.004	27.899	0.029	0.029	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.021	-0.009	28.960	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	102	ARG	1	0.898	0.924	31.655	-0.144	-0.144	0.000	0.000	0.000	0.000
95	A	103	PHE	0	0.052	0.029	30.684	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	104	THR	0	-0.004	0.004	33.263	0.002	0.002	0.000	0.000	0.000	0.000
97	A	105	PRO	0	-0.007	0.007	35.902	0.003	0.003	0.000	0.000	0.000	0.000
98	A	106	GLY	0	0.038	0.017	36.450	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	107	THR	0	-0.068	-0.040	33.064	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	108	PHE	0	0.010	-0.010	28.091	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	109	THR	0	-0.028	-0.032	33.309	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	110	ASN	0	-0.036	-0.014	36.407	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	111	GLN	0	-0.013	0.007	34.368	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	112	ILE	0	0.011	0.006	38.490	0.000	0.000	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.032	0.016	37.623	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	114	ALA	0	0.022	0.020	36.910	0.011	0.011	0.000	0.000	0.000	0.000
107	A	115	ALA	0	-0.022	-0.015	35.675	0.006	0.006	0.000	0.000	0.000	0.000
108	A	116	PHE	0	-0.035	-0.038	32.482	0.002	0.002	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.885	0.947	31.342	-0.163	-0.163	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.901	-0.926	29.182	0.093	0.093	0.000	0.000	0.000	0.000
111	A	119	PRO	0	-0.082	-0.046	25.815	0.000	0.000	0.000	0.000	0.000	0.000
112	A	120	ARG	1	0.798	0.846	24.177	-0.107	-0.107	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.041	-0.008	17.753	0.033	0.033	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.019	0.005	22.225	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	123	VAL	0	-0.001	-0.003	17.716	0.071	0.071	0.000	0.000	0.000	0.000
116	A	124	VAL	0	-0.005	-0.004	20.641	-0.061	-0.061	0.000	0.000	0.000	0.000
117	A	125	THR	0	0.008	-0.013	20.744	0.085	0.085	0.000	0.000	0.000	0.000
118	A	126	ASP	-1	-0.821	-0.920	22.243	0.552	0.552	0.000	0.000	0.000	0.000
119	A	127	PRO	0	0.054	0.027	22.476	-0.053	-0.053	0.000	0.000	0.000	0.000
120	A	128	ARG	1	0.784	0.892	25.415	-0.499	-0.499	0.000	0.000	0.000	0.000
121	A	129	ALA	0	-0.046	-0.026	27.847	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.740	-0.850	25.497	0.366	0.366	0.000	0.000	0.000	0.000
123	A	131	HIS	0	0.038	0.013	28.103	0.011	0.011	0.000	0.000	0.000	0.000
124	A	132	GLN	0	-0.014	-0.001	29.726	0.003	0.003	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.010	0.005	28.034	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	134	LEU	0	0.014	0.009	23.774	0.004	0.004	0.000	0.000	0.000	0.000
127	A	135	THR	0	-0.020	-0.011	27.721	0.003	0.003	0.000	0.000	0.000	0.000
128	A	136	GLU	-1	-0.705	-0.824	31.088	0.204	0.204	0.000	0.000	0.000	0.000
129	A	137	ALA	0	0.013	0.004	27.121	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	138	SER	0	-0.063	-0.046	28.808	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	139	TYR	0	-0.040	-0.029	29.798	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	140	VAL	0	-0.040	-0.013	30.660	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	141	ASN	0	-0.071	-0.027	29.103	0.000	0.000	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.012	0.024	25.181	0.002	0.002	0.000	0.000	0.000	0.000
135	A	143	PRO	0	0.025	0.011	21.804	0.027	0.027	0.000	0.000	0.000	0.000
136	A	144	THR	0	-0.016	-0.034	21.940	0.002	0.002	0.000	0.000	0.000	0.000
137	A	145	ILE	0	0.005	0.005	15.681	0.098	0.098	0.000	0.000	0.000	0.000
138	A	146	ALA	0	0.023	0.006	18.024	-0.094	-0.094	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.020	0.014	16.235	0.159	0.159	0.000	0.000	0.000	0.000
140	A	148	CYS	0	-0.062	-0.030	17.730	-0.129	-0.129	0.000	0.000	0.000	0.000
141	A	149	ASN	0	0.065	0.019	18.725	0.144	0.144	0.000	0.000	0.000	0.000
142	A	150	THR	0	0.000	-0.008	20.515	0.008	0.008	0.000	0.000	0.000	0.000
143	A	151	ASP	-1	-0.824	-0.889	22.271	0.546	0.546	0.000	0.000	0.000	0.000
144	A	152	SER	0	-0.028	-0.019	22.316	-0.050	-0.050	0.000	0.000	0.000	0.000
145	A	153	PRO	0	-0.007	0.010	23.862	0.040	0.040	0.000	0.000	0.000	0.000
146	A	154	LEU	0	0.021	-0.012	19.768	0.004	0.004	0.000	0.000	0.000	0.000
147	A	155	ARG	1	0.912	0.968	23.600	-0.399	-0.399	0.000	0.000	0.000	0.000
148	A	156	TYR	0	0.038	0.016	25.666	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.012	0.000	19.586	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	158	ASP	-1	-0.807	-0.872	20.204	0.619	0.619	0.000	0.000	0.000	0.000
151	A	159	ILE	0	-0.075	-0.047	14.068	0.138	0.138	0.000	0.000	0.000	0.000
152	A	160	ALA	0	0.030	0.003	16.770	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	161	ILE	0	0.003	-0.005	12.039	0.263	0.263	0.000	0.000	0.000	0.000
154	A	162	PRO	0	-0.014	0.022	12.745	-0.187	-0.187	0.000	0.000	0.000	0.000
155	A	163	CYS	0	-0.033	-0.025	14.198	0.190	0.190	0.000	0.000	0.000	0.000
156	A	164	ASN	0	0.052	0.030	16.479	-0.160	-0.160	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.007	0.018	19.689	-0.076	-0.076	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.983	0.992	20.999	-0.497	-0.497	0.000	0.000	0.000	0.000
159	A	167	GLY	0	0.022	0.013	22.937	-0.058	-0.058	0.000	0.000	0.000	0.000
160	A	168	ALA	0	0.008	-0.015	22.467	0.033	0.033	0.000	0.000	0.000	0.000
161	A	169	HIS	0	0.024	0.009	21.458	0.015	0.015	0.000	0.000	0.000	0.000
162	A	170	SER	0	0.025	0.026	17.709	0.037	0.037	0.000	0.000	0.000	0.000
163	A	171	VAL	0	0.012	0.010	17.921	0.055	0.055	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.013	0.002	18.989	0.005	0.005	0.000	0.000	0.000	0.000
165	A	173	LEU	0	-0.025	-0.009	14.118	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	174	MET	0	-0.018	-0.006	12.343	0.068	0.068	0.000	0.000	0.000	0.000
167	A	175	TRP	0	0.009	-0.007	14.096	0.047	0.047	0.000	0.000	0.000	0.000
168	A	176	TRP	0	-0.042	-0.029	12.382	-0.043	-0.043	0.000	0.000	0.000	0.000
169	A	177	MET	0	-0.004	-0.001	9.252	0.060	0.060	0.000	0.000	0.000	0.000
170	A	178	LEU	0	0.008	0.009	10.398	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	179	ALA	0	-0.006	-0.004	11.928	-0.119	-0.119	0.000	0.000	0.000	0.000
172	A	180	ARG	1	0.749	0.853	7.388	0.145	0.145	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.756	-0.879	6.022	-1.759	-1.759	0.000	0.000	0.000	0.000
174	A	182	VAL	0	0.000	0.008	8.734	-0.206	-0.206	0.000	0.000	0.000	0.000
175	A	183	LEU	0	0.002	-0.001	11.768	-0.119	-0.119	0.000	0.000	0.000	0.000
176	A	184	ARG	1	0.811	0.902	7.052	1.584	1.584	0.000	0.000	0.000	0.000
177	A	185	MET	0	-0.103	-0.041	6.016	-0.179	-0.179	0.000	0.000	0.000	0.000
178	A	186	ARG	1	0.884	0.930	9.936	0.140	0.140	0.000	0.000	0.000	0.000
179	A	187	GLY	0	-0.016	0.009	12.273	0.020	0.020	0.000	0.000	0.000	0.000
180	A	188	THR	0	-0.035	-0.017	13.618	0.054	0.054	0.000	0.000	0.000	0.000
181	A	189	ILE	0	-0.018	-0.004	12.020	0.067	0.067	0.000	0.000	0.000	0.000
182	A	190	SER	0	0.030	0.002	12.026	-0.171	-0.171	0.000	0.000	0.000	0.000
183	A	191	ARG	1	0.889	0.940	6.194	2.376	2.376	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.868	-0.902	7.028	-3.059	-3.059	0.000	0.000	0.000	0.000
185	A	193	HIS	0	-0.023	-0.026	9.289	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	194	PRO	0	-0.030	-0.028	11.757	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	195	TRP	0	-0.010	0.002	13.002	0.014	0.014	0.000	0.000	0.000	0.000
188	A	196	GLU	-1	-0.798	-0.911	14.617	-0.401	-0.401	0.000	0.000	0.000	0.000
189	A	197	VAL	0	-0.053	-0.003	17.514	0.077	0.077	0.000	0.000	0.000	0.000
190	A	198	MET	0	0.050	0.036	17.160	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	199	PRO	0	0.000	-0.019	16.035	0.036	0.036	0.000	0.000	0.000	0.000
192	A	200	ASP	-1	-0.828	-0.919	18.451	0.064	0.064	0.000	0.000	0.000	0.000
193	A	201	LEU	0	-0.009	0.002	21.518	0.013	0.013	0.000	0.000	0.000	0.000
194	A	202	TYR	0	0.018	0.001	17.497	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	203	PHE	0	-0.029	0.001	19.413	0.032	0.032	0.000	0.000	0.000	0.000
196	A	204	TYR	0	0.019	0.009	23.893	-0.034	-0.034	0.000	0.000	0.000	0.000
197	A	205	ARG	1	0.954	0.986	27.051	-0.103	-0.103	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLN)