FMO DATABASE

FMODB ID: 5N3RZ

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	OptHSide
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	-2288459.629026
FMO2-HF: Nuclear repulsion	2210429.844565
FMO2-HF: Total energy	-78029.78446
FMO2-MP2: Total energy	-78256.811346

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.
-20.799	-20.886	11.161	-5.127	-5.948	0.044

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 : 0.046 / 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	0.963	0.990	3.494	-1.089	0.627	0.004	-0.812	-0.909	0.001
4	A	12	GLU	-1	-0.875	-0.937	5.910	0.209	0.209	0.000	0.000	0.000	0.000
5	A	13	GLU	-1	-0.808	-0.930	8.335	-0.950	-0.950	0.000	0.000	0.000	0.000
6	A	14	ASP	-1	-0.835	-0.877	8.380	0.052	0.052	0.000	0.000	0.000	0.000
7	A	15	VAL	0	0.003	0.004	7.413	0.304	0.304	0.000	0.000	0.000	0.000
8	A	16	LEU	0	0.016	0.007	10.160	0.045	0.045	0.000	0.000	0.000	0.000
9	A	17	LYS	1	0.830	0.908	12.441	0.092	0.092	0.000	0.000	0.000	0.000
10	A	18	PHE	0	0.022	-0.015	9.056	0.003	0.003	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.022	0.000	14.229	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	20	ALA	0	-0.005	-0.004	16.045	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	21	ALA	0	-0.024	-0.004	17.828	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	22	GLY	0	0.014	0.008	18.753	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	23	THR	0	0.002	-0.018	14.285	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	24	HIS	0	0.039	0.008	15.220	0.143	0.143	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.064	-0.010	16.833	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	26	GLY	0	0.080	0.040	20.632	0.008	0.008	0.000	0.000	0.000	0.000
19	A	27	GLY	0	0.001	-0.001	22.145	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	28	THR	0	0.017	-0.002	25.623	0.033	0.033	0.000	0.000	0.000	0.000
21	A	29	ASN	0	-0.009	0.002	27.907	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	30	LEU	0	-0.001	-0.010	22.056	0.042	0.042	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.828	-0.908	24.016	0.582	0.582	0.000	0.000	0.000	0.000
24	A	32	PHE	0	0.061	0.010	24.006	0.063	0.063	0.000	0.000	0.000	0.000
25	A	33	GLN	0	-0.002	0.009	21.826	0.016	0.016	0.000	0.000	0.000	0.000
26	A	34	MET	0	-0.035	-0.016	17.994	0.154	0.154	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.935	-0.959	19.407	0.815	0.815	0.000	0.000	0.000	0.000
28	A	36	GLN	0	-0.060	-0.036	16.854	0.130	0.130	0.000	0.000	0.000	0.000
29	A	37	TYR	0	-0.034	-0.038	13.988	0.332	0.332	0.000	0.000	0.000	0.000
30	A	38	ILE	0	-0.024	0.009	15.531	0.116	0.116	0.000	0.000	0.000	0.000
31	A	39	TYR	0	-0.064	-0.038	15.078	0.033	0.033	0.000	0.000	0.000	0.000
32	A	40	LYS	1	0.969	0.979	17.081	-0.860	-0.860	0.000	0.000	0.000	0.000
33	A	41	ARG	1	0.888	0.955	20.361	-0.467	-0.467	0.000	0.000	0.000	0.000
34	A	42	LYS	1	0.947	0.983	21.536	-0.531	-0.531	0.000	0.000	0.000	0.000
35	A	43	SER	0	0.062	0.021	25.193	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	44	ASP	-1	-0.904	-0.948	27.014	0.428	0.428	0.000	0.000	0.000	0.000
37	A	45	GLY	0	0.024	0.009	28.395	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	46	ILE	0	-0.050	-0.011	23.187	0.030	0.030	0.000	0.000	0.000	0.000
39	A	47	TYR	0	0.014	-0.006	21.918	0.005	0.005	0.000	0.000	0.000	0.000
40	A	48	ILE	0	-0.060	-0.033	16.760	0.006	0.006	0.000	0.000	0.000	0.000
41	A	49	ILE	0	0.043	0.012	14.720	0.059	0.059	0.000	0.000	0.000	0.000
42	A	50	ASN	0	-0.027	-0.026	11.178	0.352	0.352	0.000	0.000	0.000	0.000
43	A	51	LEU	0	0.068	0.023	10.080	0.247	0.247	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.952	0.988	6.168	-3.419	-3.419	0.000	0.000	0.000	0.000
45	A	53	ARG	1	0.822	0.887	7.453	-2.585	-2.585	0.000	0.000	0.000	0.000
46	A	54	THR	0	-0.013	-0.023	9.695	0.101	0.101	0.000	0.000	0.000	0.000
47	A	55	TRP	0	0.004	-0.017	1.811	-11.049	-14.109	10.186	-3.591	-3.535	0.038
48	A	56	GLU	-1	-0.809	-0.871	5.456	5.892	5.892	0.000	0.000	0.000	0.000
49	A	57	LYS	1	0.930	0.971	6.412	-2.772	-2.772	0.000	0.000	0.000	0.000
50	A	58	LEU	0	0.012	0.015	7.987	-0.526	-0.526	0.000	0.000	0.000	0.000
51	A	59	LEU	0	0.004	0.004	2.661	-2.490	-1.233	0.971	-0.724	-1.504	0.005
52	A	60	LEU	0	-0.043	-0.021	6.769	-0.781	-0.781	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.029	0.004	9.660	-0.392	-0.392	0.000	0.000	0.000	0.000
54	A	62	ALA	0	0.013	0.003	8.557	-0.224	-0.224	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.959	0.970	5.979	-1.361	-1.361	0.000	0.000	0.000	0.000
56	A	64	ALA	0	-0.002	0.003	10.770	-0.122	-0.122	0.000	0.000	0.000	0.000
57	A	65	ILE	0	-0.006	-0.008	13.751	-0.074	-0.074	0.000	0.000	0.000	0.000
58	A	66	VAL	0	-0.069	-0.039	11.891	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	67	ALA	0	-0.038	-0.011	14.574	-0.057	-0.057	0.000	0.000	0.000	0.000
60	A	68	ILE	0	-0.056	-0.007	16.619	0.006	0.006	0.000	0.000	0.000	0.000
61	A	69	GLU	-1	-0.809	-0.885	19.655	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	70	ASN	0	-0.001	-0.013	21.603	-0.053	-0.053	0.000	0.000	0.000	0.000
63	A	71	PRO	0	-0.031	-0.015	20.344	0.030	0.030	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.042	0.030	21.640	0.034	0.034	0.000	0.000	0.000	0.000
65	A	73	ASP	-1	-0.769	-0.860	23.499	0.061	0.061	0.000	0.000	0.000	0.000
66	A	74	VAL	0	-0.012	-0.003	18.616	0.042	0.042	0.000	0.000	0.000	0.000
67	A	75	SER	0	0.021	0.010	21.854	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	76	VAL	0	-0.059	-0.019	19.665	0.050	0.050	0.000	0.000	0.000	0.000
69	A	77	ILE	0	0.022	0.007	22.595	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	78	SER	0	-0.035	-0.018	23.886	0.057	0.057	0.000	0.000	0.000	0.000
71	A	79	SER	0	-0.005	-0.004	26.247	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	80	ARG	1	0.802	0.873	24.736	-0.430	-0.430	0.000	0.000	0.000	0.000
73	A	81	ASN	0	0.074	0.028	28.346	0.021	0.021	0.000	0.000	0.000	0.000
74	A	82	THR	0	-0.047	-0.026	25.057	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	83	GLY	0	0.060	0.027	23.935	0.009	0.009	0.000	0.000	0.000	0.000
76	A	84	GLN	0	-0.042	-0.005	24.304	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	85	ARG	1	0.863	0.932	25.332	-0.089	-0.089	0.000	0.000	0.000	0.000
78	A	86	ALA	0	0.014	0.006	20.767	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	87	VAL	0	0.043	0.022	21.376	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	88	LEU	0	0.019	0.010	22.712	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.892	0.952	21.506	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	90	PHE	0	0.047	0.011	14.880	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	91	ALA	0	0.018	0.024	19.658	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	92	ALA	0	-0.035	-0.011	22.195	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.053	-0.019	18.357	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	94	THR	0	-0.025	-0.029	16.229	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.039	0.024	18.924	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	96	ALA	0	-0.013	0.017	20.097	0.011	0.011	0.000	0.000	0.000	0.000
89	A	97	THR	0	0.015	-0.017	22.149	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.053	-0.020	24.987	0.033	0.033	0.000	0.000	0.000	0.000
91	A	99	ILE	0	0.001	-0.007	25.989	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	100	ALA	0	-0.021	-0.013	27.827	0.027	0.027	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.017	-0.012	29.051	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	102	ARG	1	0.924	0.949	31.618	-0.125	-0.125	0.000	0.000	0.000	0.000
95	A	103	PHE	0	0.065	0.043	30.202	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	104	THR	0	-0.035	-0.030	33.325	0.004	0.004	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.013	0.015	35.797	0.001	0.001	0.000	0.000	0.000	0.000
98	A	106	GLY	0	0.025	0.007	36.130	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	107	THR	0	-0.084	-0.050	32.417	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	108	PHE	0	0.007	-0.009	27.736	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	109	THR	0	-0.014	-0.039	33.044	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	110	ASN	0	-0.050	-0.011	35.950	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	111	GLN	0	0.007	0.026	34.356	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	112	ILE	0	0.011	0.010	38.012	0.000	0.000	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.016	0.001	37.192	0.004	0.004	0.000	0.000	0.000	0.000
106	A	114	ALA	0	0.025	0.019	36.739	0.009	0.009	0.000	0.000	0.000	0.000
107	A	115	ALA	0	-0.042	-0.024	35.086	0.007	0.007	0.000	0.000	0.000	0.000
108	A	116	PHE	0	-0.023	-0.031	31.645	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.911	0.958	30.619	-0.141	-0.141	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.905	-0.929	28.386	0.059	0.059	0.000	0.000	0.000	0.000
111	A	119	PRO	0	-0.083	-0.052	25.077	0.001	0.001	0.000	0.000	0.000	0.000
112	A	120	ARG	1	0.809	0.871	23.246	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.044	-0.012	17.264	0.033	0.033	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.009	0.011	22.000	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	123	VAL	0	-0.006	-0.006	17.386	0.064	0.064	0.000	0.000	0.000	0.000
116	A	124	VAL	0	0.006	-0.006	20.289	-0.055	-0.055	0.000	0.000	0.000	0.000
117	A	125	THR	0	0.003	-0.019	20.668	0.077	0.077	0.000	0.000	0.000	0.000
118	A	126	ASP	-1	-0.814	-0.918	21.812	0.510	0.510	0.000	0.000	0.000	0.000
119	A	127	PRO	0	0.039	0.020	22.336	-0.048	-0.048	0.000	0.000	0.000	0.000
120	A	128	ARG	1	0.793	0.907	25.221	-0.470	-0.470	0.000	0.000	0.000	0.000
121	A	129	ALA	0	-0.025	-0.023	27.823	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.775	-0.881	25.506	0.327	0.327	0.000	0.000	0.000	0.000
123	A	131	HIS	0	0.047	0.019	28.063	0.008	0.008	0.000	0.000	0.000	0.000
124	A	132	GLN	0	-0.038	-0.014	29.775	0.002	0.002	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.027	0.011	27.712	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	134	LEU	0	0.015	0.019	23.643	0.002	0.002	0.000	0.000	0.000	0.000
127	A	135	THR	0	-0.020	-0.015	27.670	0.006	0.006	0.000	0.000	0.000	0.000
128	A	136	GLU	-1	-0.723	-0.825	30.903	0.177	0.177	0.000	0.000	0.000	0.000
129	A	137	ALA	0	0.018	-0.002	26.639	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	138	SER	0	-0.059	-0.036	28.765	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	139	TYR	0	-0.036	-0.022	29.577	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	140	VAL	0	-0.045	-0.016	29.992	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	141	ASN	0	-0.067	-0.022	28.554	0.002	0.002	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.018	0.015	24.503	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	143	PRO	0	0.017	0.010	21.202	0.028	0.028	0.000	0.000	0.000	0.000
136	A	144	THR	0	-0.016	-0.033	21.531	0.003	0.003	0.000	0.000	0.000	0.000
137	A	145	ILE	0	0.001	-0.001	15.101	0.090	0.090	0.000	0.000	0.000	0.000
138	A	146	ALA	0	0.037	0.020	18.014	-0.087	-0.087	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.016	0.012	15.858	0.155	0.155	0.000	0.000	0.000	0.000
140	A	148	CYS	0	-0.061	-0.030	17.537	-0.126	-0.126	0.000	0.000	0.000	0.000
141	A	149	ASN	0	0.066	0.023	18.491	0.153	0.153	0.000	0.000	0.000	0.000
142	A	150	THR	0	0.013	-0.011	20.540	0.010	0.010	0.000	0.000	0.000	0.000
143	A	151	ASP	-1	-0.831	-0.895	22.235	0.513	0.513	0.000	0.000	0.000	0.000
144	A	152	SER	0	-0.037	-0.015	22.290	-0.047	-0.047	0.000	0.000	0.000	0.000
145	A	153	PRO	0	0.014	0.018	24.363	0.023	0.023	0.000	0.000	0.000	0.000
146	A	154	LEU	0	0.036	-0.015	19.909	0.017	0.017	0.000	0.000	0.000	0.000
147	A	155	ARG	1	0.925	0.982	23.697	-0.373	-0.373	0.000	0.000	0.000	0.000
148	A	156	TYR	0	0.027	0.004	26.039	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.024	0.001	19.520	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	158	ASP	-1	-0.806	-0.873	20.209	0.525	0.525	0.000	0.000	0.000	0.000
151	A	159	ILE	0	-0.070	-0.038	13.823	0.128	0.128	0.000	0.000	0.000	0.000
152	A	160	ALA	0	0.017	-0.002	16.492	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	161	ILE	0	-0.001	-0.015	11.811	0.258	0.258	0.000	0.000	0.000	0.000
154	A	162	PRO	0	-0.009	0.028	12.567	-0.181	-0.181	0.000	0.000	0.000	0.000
155	A	163	CYS	0	-0.030	-0.022	14.128	0.172	0.172	0.000	0.000	0.000	0.000
156	A	164	ASN	0	0.029	0.032	16.483	-0.151	-0.151	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.033	0.034	19.420	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.990	0.997	21.043	-0.451	-0.451	0.000	0.000	0.000	0.000
159	A	167	GLY	0	-0.002	-0.011	23.346	-0.053	-0.053	0.000	0.000	0.000	0.000
160	A	168	ALA	0	0.031	-0.004	22.780	0.029	0.029	0.000	0.000	0.000	0.000
161	A	169	HIS	0	0.023	0.012	21.506	0.017	0.017	0.000	0.000	0.000	0.000
162	A	170	SER	0	0.023	0.012	18.258	0.035	0.035	0.000	0.000	0.000	0.000
163	A	171	VAL	0	0.022	0.014	18.036	0.054	0.054	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.007	-0.001	19.162	0.006	0.006	0.000	0.000	0.000	0.000
165	A	173	LEU	0	-0.029	-0.013	14.578	-0.042	-0.042	0.000	0.000	0.000	0.000
166	A	174	MET	0	0.000	0.005	12.344	0.057	0.057	0.000	0.000	0.000	0.000
167	A	175	TRP	0	0.009	-0.002	14.209	0.039	0.039	0.000	0.000	0.000	0.000
168	A	176	TRP	0	-0.028	-0.019	12.775	-0.046	-0.046	0.000	0.000	0.000	0.000
169	A	177	MET	0	-0.015	-0.012	9.605	0.054	0.054	0.000	0.000	0.000	0.000
170	A	178	LEU	0	0.002	0.006	10.551	-0.052	-0.052	0.000	0.000	0.000	0.000
171	A	179	ALA	0	-0.003	-0.003	11.788	-0.131	-0.131	0.000	0.000	0.000	0.000
172	A	180	ARG	1	0.751	0.852	7.646	0.122	0.122	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.773	-0.891	6.200	-1.715	-1.715	0.000	0.000	0.000	0.000
174	A	182	VAL	0	0.008	0.014	8.857	-0.241	-0.241	0.000	0.000	0.000	0.000
175	A	183	LEU	0	0.006	-0.005	11.689	-0.127	-0.127	0.000	0.000	0.000	0.000
176	A	184	ARG	1	0.829	0.918	7.568	1.478	1.478	0.000	0.000	0.000	0.000
177	A	185	MET	0	-0.109	-0.050	5.775	-0.153	-0.153	0.000	0.000	0.000	0.000
178	A	186	ARG	1	0.888	0.933	9.934	0.241	0.241	0.000	0.000	0.000	0.000
179	A	187	GLY	0	-0.032	0.003	12.490	0.028	0.028	0.000	0.000	0.000	0.000
180	A	188	THR	0	-0.037	-0.013	13.890	0.062	0.062	0.000	0.000	0.000	0.000
181	A	189	ILE	0	-0.010	-0.001	12.305	0.058	0.058	0.000	0.000	0.000	0.000
182	A	190	SER	0	0.025	0.017	12.595	-0.168	-0.168	0.000	0.000	0.000	0.000
183	A	191	ARG	1	0.922	0.953	6.386	2.443	2.443	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.899	-0.937	7.687	-2.795	-2.795	0.000	0.000	0.000	0.000
185	A	193	HIS	0	-0.028	-0.027	9.980	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	194	PRO	0	-0.033	-0.033	12.520	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	195	TRP	0	-0.019	-0.004	13.426	0.037	0.037	0.000	0.000	0.000	0.000
188	A	196	GLU	-1	-0.807	-0.913	15.133	-0.421	-0.421	0.000	0.000	0.000	0.000
189	A	197	VAL	0	-0.051	-0.005	17.899	0.072	0.072	0.000	0.000	0.000	0.000
190	A	198	MET	0	0.043	0.029	17.721	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	199	PRO	0	0.009	-0.013	16.563	0.032	0.032	0.000	0.000	0.000	0.000
192	A	200	ASP	-1	-0.836	-0.914	19.039	0.042	0.042	0.000	0.000	0.000	0.000
193	A	201	LEU	0	-0.033	-0.016	22.035	0.013	0.013	0.000	0.000	0.000	0.000
194	A	202	TYR	0	0.002	-0.014	17.803	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	203	PHE	0	-0.015	0.001	19.824	0.036	0.036	0.000	0.000	0.000	0.000
196	A	204	TYR	0	0.010	0.014	24.218	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	205	ARG	1	0.974	0.989	27.434	-0.071	-0.071	0.000	0.000	0.000	0.000

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