FMO DATABASE

FMODB ID: 4L3QN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2287132.726512
FMO2-HF: Nuclear repulsion	2209103.536942
FMO2-HF: Total energy	-78029.18957
FMO2-MP2: Total energy	-78256.203251

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.
-17.599	-13.248	4.032	-3.482	-4.901	0.036

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 : 0.048 / q_NPA : 0.009

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	0.980	0.992	3.532	-0.026	1.673	0.003	-0.789	-0.913	0.001
4	A	12	GLU	-1	-0.872	-0.934	5.940	0.186	0.186	0.000	0.000	0.000	0.000
5	A	13	GLU	-1	-0.861	-0.953	8.362	-0.839	-0.839	0.000	0.000	0.000	0.000
6	A	14	ASP	-1	-0.865	-0.923	8.247	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	15	VAL	0	-0.020	-0.012	7.471	0.315	0.315	0.000	0.000	0.000	0.000
8	A	16	LEU	0	0.018	0.006	10.207	0.051	0.051	0.000	0.000	0.000	0.000
9	A	17	LYS	1	0.926	0.975	13.234	0.127	0.127	0.000	0.000	0.000	0.000
10	A	18	PHE	0	0.030	-0.007	9.290	0.007	0.007	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.032	-0.004	14.276	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	20	ALA	0	-0.010	-0.004	16.095	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	21	ALA	0	-0.025	-0.005	17.971	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	22	GLY	0	0.009	0.007	18.804	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	23	THR	0	0.000	-0.023	14.553	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	24	HIS	0	0.046	0.014	15.330	0.127	0.127	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.061	-0.012	16.886	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	26	GLY	0	0.076	0.036	20.686	0.005	0.005	0.000	0.000	0.000	0.000
19	A	27	GLY	0	-0.001	-0.002	22.052	-0.064	-0.064	0.000	0.000	0.000	0.000
20	A	28	THR	0	-0.001	-0.010	25.494	0.031	0.031	0.000	0.000	0.000	0.000
21	A	29	ASN	0	0.008	0.005	27.823	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	30	LEU	0	-0.009	-0.012	22.009	0.040	0.040	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.846	-0.921	23.940	0.548	0.548	0.000	0.000	0.000	0.000
24	A	32	PHE	0	0.054	0.008	23.979	0.062	0.062	0.000	0.000	0.000	0.000
25	A	33	GLN	0	0.007	0.014	21.703	0.024	0.024	0.000	0.000	0.000	0.000
26	A	34	MET	0	-0.035	-0.019	18.052	0.145	0.145	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.937	-0.958	19.337	0.807	0.807	0.000	0.000	0.000	0.000
28	A	36	GLN	0	-0.049	-0.025	16.659	0.128	0.128	0.000	0.000	0.000	0.000
29	A	37	TYR	0	-0.030	-0.036	13.714	0.329	0.329	0.000	0.000	0.000	0.000
30	A	38	ILE	0	-0.030	0.003	15.443	0.107	0.107	0.000	0.000	0.000	0.000
31	A	39	TYR	0	-0.080	-0.042	13.943	0.019	0.019	0.000	0.000	0.000	0.000
32	A	40	LYS	1	0.979	0.981	17.120	-0.806	-0.806	0.000	0.000	0.000	0.000
33	A	41	ARG	1	0.894	0.957	20.399	-0.455	-0.455	0.000	0.000	0.000	0.000
34	A	42	LYS	1	0.920	0.970	21.128	-0.554	-0.554	0.000	0.000	0.000	0.000
35	A	43	SER	0	0.041	0.010	25.235	0.000	0.000	0.000	0.000	0.000	0.000
36	A	44	ASP	-1	-0.857	-0.927	27.108	0.410	0.410	0.000	0.000	0.000	0.000
37	A	45	GLY	0	0.019	0.006	28.456	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	46	ILE	0	-0.039	0.003	23.219	0.030	0.030	0.000	0.000	0.000	0.000
39	A	47	TYR	0	0.011	-0.003	21.761	0.008	0.008	0.000	0.000	0.000	0.000
40	A	48	ILE	0	-0.058	-0.033	16.747	0.000	0.000	0.000	0.000	0.000	0.000
41	A	49	ILE	0	0.043	0.017	14.529	0.060	0.060	0.000	0.000	0.000	0.000
42	A	50	ASN	0	-0.020	-0.023	11.050	0.337	0.337	0.000	0.000	0.000	0.000
43	A	51	LEU	0	0.063	0.015	10.097	0.236	0.236	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.956	0.990	6.178	-2.965	-2.965	0.000	0.000	0.000	0.000
45	A	53	ARG	1	0.803	0.881	7.351	-2.726	-2.726	0.000	0.000	0.000	0.000
46	A	54	THR	0	-0.003	-0.017	9.722	0.090	0.090	0.000	0.000	0.000	0.000
47	A	55	TRP	0	-0.001	-0.005	2.110	-9.258	-7.912	3.151	-1.971	-2.526	0.029
48	A	56	GLU	-1	-0.801	-0.871	5.415	5.835	5.835	0.000	0.000	0.000	0.000
49	A	57	LYS	1	0.924	0.968	6.387	-2.867	-2.867	0.000	0.000	0.000	0.000
50	A	58	LEU	0	0.019	0.015	8.221	-0.507	-0.507	0.000	0.000	0.000	0.000
51	A	59	LEU	0	-0.005	0.004	2.808	-2.575	-1.269	0.878	-0.722	-1.462	0.006
52	A	60	LEU	0	-0.046	-0.023	6.908	-0.755	-0.755	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.028	0.006	9.540	-0.373	-0.373	0.000	0.000	0.000	0.000
54	A	62	ALA	0	0.012	0.006	8.765	-0.210	-0.210	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.961	0.969	5.559	-1.172	-1.172	0.000	0.000	0.000	0.000
56	A	64	ALA	0	0.001	0.002	10.670	-0.111	-0.111	0.000	0.000	0.000	0.000
57	A	65	ILE	0	-0.008	-0.006	13.796	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	66	VAL	0	-0.072	-0.041	11.798	-0.065	-0.065	0.000	0.000	0.000	0.000
59	A	67	ALA	0	-0.032	-0.010	14.599	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	68	ILE	0	-0.055	-0.003	16.477	0.009	0.009	0.000	0.000	0.000	0.000
61	A	69	GLU	-1	-0.843	-0.915	19.609	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	70	ASN	0	0.014	0.010	21.551	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	71	PRO	0	-0.021	-0.013	20.742	0.029	0.029	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.049	0.030	21.811	0.032	0.032	0.000	0.000	0.000	0.000
65	A	73	ASP	-1	-0.836	-0.905	23.987	0.055	0.055	0.000	0.000	0.000	0.000
66	A	74	VAL	0	-0.040	-0.016	18.816	0.041	0.041	0.000	0.000	0.000	0.000
67	A	75	SER	0	0.026	0.009	22.022	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	76	VAL	0	-0.053	-0.017	19.941	0.047	0.047	0.000	0.000	0.000	0.000
69	A	77	ILE	0	0.035	0.015	22.934	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	78	SER	0	-0.034	-0.028	24.283	0.054	0.054	0.000	0.000	0.000	0.000
71	A	79	SER	0	-0.006	0.009	26.667	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	80	ARG	1	0.808	0.889	24.882	-0.393	-0.393	0.000	0.000	0.000	0.000
73	A	81	ASN	0	0.073	0.029	28.647	0.020	0.020	0.000	0.000	0.000	0.000
74	A	82	THR	0	-0.064	-0.037	25.144	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	83	GLY	0	0.060	0.029	24.310	0.007	0.007	0.000	0.000	0.000	0.000
76	A	84	GLN	0	-0.051	-0.012	24.850	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	85	ARG	1	0.881	0.945	25.877	-0.075	-0.075	0.000	0.000	0.000	0.000
78	A	86	ALA	0	0.011	0.003	21.317	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	87	VAL	0	0.038	0.020	21.953	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	88	LEU	0	0.022	0.011	23.229	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.871	0.943	22.294	0.002	0.002	0.000	0.000	0.000	0.000
82	A	90	PHE	0	0.061	0.022	15.264	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	91	ALA	0	0.021	0.016	20.144	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	92	ALA	0	-0.036	-0.010	22.650	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.056	-0.024	18.938	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	94	THR	0	-0.044	-0.023	16.756	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.059	0.034	19.328	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	96	ALA	0	-0.010	0.019	20.441	0.010	0.010	0.000	0.000	0.000	0.000
89	A	97	THR	0	0.007	-0.025	22.464	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.051	-0.017	25.391	0.032	0.032	0.000	0.000	0.000	0.000
91	A	99	ILE	0	0.004	-0.003	26.383	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	100	ALA	0	-0.026	-0.015	28.302	0.025	0.025	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.019	-0.014	29.514	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	102	ARG	1	0.918	0.944	32.029	-0.117	-0.117	0.000	0.000	0.000	0.000
95	A	103	PHE	0	0.069	0.048	30.622	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	104	THR	0	-0.040	-0.031	33.648	0.005	0.005	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.013	0.018	36.037	0.001	0.001	0.000	0.000	0.000	0.000
98	A	106	GLY	0	0.013	-0.004	36.302	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	107	THR	0	-0.080	-0.055	32.673	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	108	PHE	0	0.020	0.003	27.989	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	109	THR	0	0.009	-0.015	33.154	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	110	ASN	0	-0.025	-0.004	36.012	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	111	GLN	0	-0.070	-0.028	34.026	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	112	ILE	0	0.017	0.017	38.056	0.000	0.000	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.002	-0.011	37.273	0.002	0.002	0.000	0.000	0.000	0.000
106	A	114	ALA	0	0.024	0.020	36.702	0.008	0.008	0.000	0.000	0.000	0.000
107	A	115	ALA	0	-0.040	-0.020	34.974	0.006	0.006	0.000	0.000	0.000	0.000
108	A	116	PHE	0	-0.021	-0.032	31.538	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.964	1.000	30.697	-0.128	-0.128	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.915	-0.932	28.428	0.041	0.041	0.000	0.000	0.000	0.000
111	A	119	PRO	0	-0.076	-0.046	25.249	0.003	0.003	0.000	0.000	0.000	0.000
112	A	120	ARG	1	0.913	0.937	22.775	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.037	-0.016	17.294	0.031	0.031	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.010	0.011	22.043	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	123	VAL	0	-0.010	-0.003	17.665	0.062	0.062	0.000	0.000	0.000	0.000
116	A	124	VAL	0	0.013	-0.002	20.528	-0.052	-0.052	0.000	0.000	0.000	0.000
117	A	125	THR	0	0.004	-0.020	20.818	0.071	0.071	0.000	0.000	0.000	0.000
118	A	126	ASP	-1	-0.842	-0.945	21.987	0.482	0.482	0.000	0.000	0.000	0.000
119	A	127	PRO	0	0.043	0.023	22.511	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	128	ARG	1	0.864	0.948	25.319	-0.441	-0.441	0.000	0.000	0.000	0.000
121	A	129	ALA	0	-0.024	-0.024	27.960	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.788	-0.895	25.961	0.297	0.297	0.000	0.000	0.000	0.000
123	A	131	HIS	0	0.048	0.018	28.169	0.007	0.007	0.000	0.000	0.000	0.000
124	A	132	GLN	0	-0.045	-0.019	29.865	0.003	0.003	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.024	0.012	27.829	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	134	LEU	0	0.015	0.018	23.693	0.002	0.002	0.000	0.000	0.000	0.000
127	A	135	THR	0	-0.006	-0.007	27.729	0.007	0.007	0.000	0.000	0.000	0.000
128	A	136	GLU	-1	-0.741	-0.836	30.936	0.164	0.164	0.000	0.000	0.000	0.000
129	A	137	ALA	0	0.025	0.001	26.662	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	138	SER	0	-0.061	-0.040	28.730	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	139	TYR	0	-0.039	-0.024	29.535	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	140	VAL	0	-0.050	-0.018	29.943	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	141	ASN	0	-0.057	-0.015	28.431	0.001	0.001	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.029	0.011	24.496	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	143	PRO	0	0.023	0.013	21.123	0.028	0.028	0.000	0.000	0.000	0.000
136	A	144	THR	0	-0.006	-0.029	21.569	0.000	0.000	0.000	0.000	0.000	0.000
137	A	145	ILE	0	-0.005	-0.004	15.179	0.083	0.083	0.000	0.000	0.000	0.000
138	A	146	ALA	0	0.029	0.015	18.073	-0.084	-0.084	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.025	0.004	16.143	0.146	0.146	0.000	0.000	0.000	0.000
140	A	148	CYS	0	-0.048	-0.022	17.651	-0.115	-0.115	0.000	0.000	0.000	0.000
141	A	149	ASN	0	0.076	0.044	18.595	0.153	0.153	0.000	0.000	0.000	0.000
142	A	150	THR	0	0.016	-0.020	20.437	0.010	0.010	0.000	0.000	0.000	0.000
143	A	151	ASP	-1	-0.910	-0.940	22.304	0.500	0.500	0.000	0.000	0.000	0.000
144	A	152	SER	0	-0.033	-0.019	22.356	-0.050	-0.050	0.000	0.000	0.000	0.000
145	A	153	PRO	0	0.011	0.016	24.396	0.023	0.023	0.000	0.000	0.000	0.000
146	A	154	LEU	0	0.042	-0.014	19.827	0.013	0.013	0.000	0.000	0.000	0.000
147	A	155	ARG	1	0.931	0.985	23.690	-0.361	-0.361	0.000	0.000	0.000	0.000
148	A	156	TYR	0	0.023	0.005	26.033	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.035	0.002	19.520	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	158	ASP	-1	-0.812	-0.881	20.201	0.498	0.498	0.000	0.000	0.000	0.000
151	A	159	ILE	0	-0.065	-0.034	13.759	0.125	0.125	0.000	0.000	0.000	0.000
152	A	160	ALA	0	0.019	-0.004	16.457	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	161	ILE	0	-0.008	-0.018	11.998	0.243	0.243	0.000	0.000	0.000	0.000
154	A	162	PRO	0	-0.014	0.020	12.599	-0.173	-0.173	0.000	0.000	0.000	0.000
155	A	163	CYS	0	-0.028	-0.017	14.260	0.154	0.154	0.000	0.000	0.000	0.000
156	A	164	ASN	0	0.039	0.043	16.647	-0.137	-0.137	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.031	0.036	19.644	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	166	LYS	1	1.002	1.012	21.244	-0.423	-0.423	0.000	0.000	0.000	0.000
159	A	167	GLY	0	0.003	-0.009	23.571	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	168	ALA	0	0.038	0.000	23.048	0.026	0.026	0.000	0.000	0.000	0.000
161	A	169	HIS	0	0.024	0.015	21.758	0.015	0.015	0.000	0.000	0.000	0.000
162	A	170	SER	0	0.017	0.002	18.561	0.030	0.030	0.000	0.000	0.000	0.000
163	A	171	VAL	0	0.032	0.019	18.317	0.048	0.048	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.005	-0.005	19.440	0.003	0.003	0.000	0.000	0.000	0.000
165	A	173	LEU	0	-0.030	-0.012	14.800	-0.045	-0.045	0.000	0.000	0.000	0.000
166	A	174	MET	0	-0.003	0.006	12.504	0.038	0.038	0.000	0.000	0.000	0.000
167	A	175	TRP	0	0.022	0.002	14.709	0.032	0.032	0.000	0.000	0.000	0.000
168	A	176	TRP	0	-0.027	-0.022	13.389	-0.053	-0.053	0.000	0.000	0.000	0.000
169	A	177	MET	0	-0.005	-0.017	10.292	0.021	0.021	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.004	0.005	11.183	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	179	ALA	0	0.007	0.005	12.276	-0.121	-0.121	0.000	0.000	0.000	0.000
172	A	180	ARG	1	0.767	0.891	8.787	0.097	0.097	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.822	-0.937	6.343	-1.279	-1.279	0.000	0.000	0.000	0.000
174	A	182	VAL	0	0.016	0.017	9.378	-0.242	-0.242	0.000	0.000	0.000	0.000
175	A	183	LEU	0	0.001	-0.006	12.039	-0.128	-0.128	0.000	0.000	0.000	0.000
176	A	184	ARG	1	0.850	0.932	7.896	1.354	1.354	0.000	0.000	0.000	0.000
177	A	185	MET	0	-0.125	-0.053	6.143	-0.164	-0.164	0.000	0.000	0.000	0.000
178	A	186	ARG	1	0.891	0.928	10.073	0.241	0.241	0.000	0.000	0.000	0.000
179	A	187	GLY	0	-0.042	-0.001	12.695	0.024	0.024	0.000	0.000	0.000	0.000
180	A	188	THR	0	-0.034	-0.009	14.091	0.064	0.064	0.000	0.000	0.000	0.000
181	A	189	ILE	0	0.001	0.003	12.763	0.055	0.055	0.000	0.000	0.000	0.000
182	A	190	SER	0	0.047	0.025	13.099	-0.207	-0.207	0.000	0.000	0.000	0.000
183	A	191	ARG	1	0.988	0.978	6.644	2.461	2.461	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.966	-0.974	8.031	-2.978	-2.978	0.000	0.000	0.000	0.000
185	A	193	HIS	0	-0.030	-0.016	10.298	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	194	PRO	0	-0.032	-0.033	12.928	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	195	TRP	0	0.011	0.006	13.891	0.032	0.032	0.000	0.000	0.000	0.000
188	A	196	GLU	-1	-0.860	-0.937	15.787	-0.425	-0.425	0.000	0.000	0.000	0.000
189	A	197	VAL	0	-0.037	-0.001	18.659	0.067	0.067	0.000	0.000	0.000	0.000
190	A	198	MET	0	0.049	0.026	18.481	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	199	PRO	0	-0.013	-0.022	17.187	0.030	0.030	0.000	0.000	0.000	0.000
192	A	200	ASP	-1	-0.843	-0.918	19.793	0.025	0.025	0.000	0.000	0.000	0.000
193	A	201	LEU	0	-0.022	-0.014	22.783	0.014	0.014	0.000	0.000	0.000	0.000
194	A	202	TYR	0	-0.016	-0.019	19.079	0.007	0.007	0.000	0.000	0.000	0.000
195	A	203	PHE	0	-0.005	0.010	20.212	0.035	0.035	0.000	0.000	0.000	0.000
196	A	204	TYR	0	0.006	0.008	24.703	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	205	ARG	1	0.976	0.991	27.839	-0.060	-0.060	0.000	0.000	0.000	0.000

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