FMO DATABASE

FMODB ID: R9QK8

Calculation Name: 5T76-A-Xray372

Preferred Name: Alanyl-tRNA synthetase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5T76

Chain ID: A

ChEMBL ID: CHEMBL3574

UniProt ID: P49588

Base Structure: X-ray

Registration Date: 2023-06-22

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2005224.061568
FMO2-HF: Nuclear repulsion	1924977.929358
FMO2-HF: Total energy	-80246.13221
FMO2-MP2: Total energy	-80475.906817

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-4.393	-0.837	0.268	-1.536	-2.287	0.004

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.014

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	4	ALA	0	0.050	0.018	3.800	-1.605	0.239	-0.010	-0.875	-0.960	0.003
4	A	5	GLN	0	0.033	0.011	2.710	-2.901	-1.659	0.279	-0.481	-1.040	0.000
5	A	6	LYS	1	0.798	0.882	3.953	0.103	0.515	0.000	-0.179	-0.232	0.001
6	A	7	ALA	0	0.026	0.024	5.715	0.017	0.017	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.032	0.019	7.823	-0.070	-0.070	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.970	0.982	4.662	0.191	0.249	-0.001	-0.001	-0.055	0.000
9	A	10	LYS	1	0.941	0.977	9.587	0.091	0.091	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.071	0.042	11.588	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.834	-0.898	13.150	0.212	0.212	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.063	-0.052	12.813	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.020	-0.014	15.070	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.895	0.937	16.564	-0.215	-0.215	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.969	1.003	18.592	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	17	CYS	0	-0.036	-0.015	19.659	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.038	0.008	21.048	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.009	0.012	23.228	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.057	-0.029	24.103	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	MET	0	0.008	-0.002	25.058	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.925	-0.952	27.437	0.044	0.044	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.033	-0.015	29.317	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.837	0.893	28.764	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.012	-0.002	30.817	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.922	0.964	32.997	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.024	-0.003	35.165	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.064	-0.020	34.936	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	THR	0	0.004	-0.004	38.113	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.003	0.004	40.687	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.015	0.002	39.223	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.028	0.008	35.113	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.880	0.912	34.814	0.017	0.017	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.882	-0.939	32.280	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.019	-0.006	30.551	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.045	-0.040	29.926	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.862	0.929	25.539	0.045	0.045	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.800	-0.882	26.045	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.042	-0.026	25.110	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.013	0.001	25.536	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.823	-0.901	22.458	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.048	-0.022	20.316	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.021	-0.013	20.662	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.881	-0.929	19.760	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.025	-0.008	16.805	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.048	-0.034	16.331	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.013	-0.009	17.789	0.010	0.010	0.000	0.000	0.000	0.000
47	A	48	THR	0	0.020	0.013	15.311	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.101	-0.039	13.011	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.020	0.018	10.720	0.034	0.034	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.027	-0.013	11.039	0.033	0.033	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.029	0.014	12.735	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.025	-0.032	15.679	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	54	TRP	0	0.039	0.009	16.878	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	55	GLN	0	0.032	0.027	15.026	0.013	0.013	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.795	0.879	16.600	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.754	-0.871	19.243	0.056	0.056	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.907	-0.944	21.520	0.145	0.145	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.036	-0.019	17.459	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.861	0.916	22.080	-0.054	-0.054	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.820	-0.884	24.244	0.039	0.039	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.053	0.029	25.045	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.007	0.003	23.703	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.820	0.883	26.662	-0.047	-0.047	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.053	-0.014	29.717	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.014	0.007	27.388	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.887	0.923	29.808	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.806	0.897	31.874	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.031	0.013	34.609	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	MET	0	-0.003	0.011	32.708	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.778	-0.892	34.775	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.839	-0.894	37.284	0.011	0.011	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.005	0.011	38.104	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.847	-0.919	37.443	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.806	0.887	37.600	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.011	0.010	43.250	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.037	0.028	43.786	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.842	0.898	43.073	0.007	0.007	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.043	-0.015	46.613	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.864	-0.929	48.994	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.058	-0.021	48.172	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.009	-0.012	50.947	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.852	0.905	52.837	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.916	0.935	50.158	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.023	-0.012	53.735	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.013	-0.007	56.431	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.876	-0.913	58.988	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	LYS	1	1.002	1.004	59.212	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.044	-0.034	59.872	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.921	0.959	61.412	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.055	0.034	63.356	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	PHE	0	-0.007	0.001	64.960	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.001	-0.017	65.324	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.931	-0.956	68.606	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.081	-0.043	70.018	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.093	-0.035	69.324	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.037	0.025	71.638	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.044	-0.040	72.170	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.034	0.029	69.328	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.048	0.011	71.013	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.003	-0.001	67.209	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.027	0.004	64.358	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.018	0.007	61.696	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.016	0.000	60.905	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.887	-0.943	53.965	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.063	-0.029	54.885	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.809	-0.886	51.667	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.046	0.011	49.055	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.005	0.019	46.399	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.019	0.027	47.092	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.022	-0.018	46.876	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.108	0.038	48.421	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.853	0.924	49.417	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.044	0.015	51.123	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.062	0.034	52.754	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.022	-0.014	54.260	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.846	-0.902	54.457	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.038	0.022	57.243	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.009	0.001	58.234	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.820	0.898	56.260	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.010	0.001	61.365	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	PHE	0	0.071	0.023	62.393	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.848	0.939	64.043	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.039	-0.015	66.284	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.011	-0.002	66.321	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.018	-0.003	68.621	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.037	0.024	69.883	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.049	-0.032	71.003	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.040	-0.004	67.257	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.015	-0.008	67.226	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.005	-0.008	63.387	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	MET	0	-0.027	-0.009	59.339	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.033	-0.013	57.626	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.069	0.008	54.598	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.036	-0.024	50.190	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.077	0.039	47.951	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.831	-0.926	43.360	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.013	-0.022	44.119	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.855	-0.880	37.937	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.024	-0.018	39.057	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	GLY	0	-0.001	0.013	40.348	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	LYN	0	-0.023	-0.014	40.831	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.010	0.018	45.034	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.043	-0.027	48.702	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	CYS	0	-0.007	0.009	50.727	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.003	-0.005	52.591	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	CYS	0	-0.051	0.003	56.409	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLN	0	0.020	-0.021	60.162	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.001	0.011	62.986	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.018	0.019	66.554	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	GLN	0	0.016	-0.007	69.619	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	ASN	0	0.017	0.006	71.222	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.053	0.027	70.748	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.071	0.043	68.771	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	ASN	0	-0.090	-0.050	70.561	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.903	0.968	74.036	0.004	0.004	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.051	0.039	72.291	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.027	0.006	66.788	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.907	0.954	65.426	0.006	0.006	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.001	-0.010	62.050	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.020	-0.011	60.120	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.846	-0.928	60.423	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	163	TRP	0	-0.037	-0.031	62.398	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.007	-0.020	56.200	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.029	-0.017	57.673	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.074	-0.025	58.657	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.021	0.008	56.419	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.010	-0.018	53.386	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.038	-0.011	52.584	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.036	0.017	52.517	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	MET	0	-0.010	-0.001	50.570	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.935	-0.957	45.256	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.006	-0.026	46.775	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.922	0.979	44.461	0.020	0.020	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.075	0.016	50.047	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	GLY	0	-0.033	-0.004	53.201	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.015	-0.016	55.604	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.858	0.935	58.242	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.778	-0.907	61.782	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.039	0.024	63.962	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.001	0.003	59.448	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.013	0.003	57.758	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	GLN	0	-0.017	0.006	52.472	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.064	0.016	52.014	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.059	-0.035	46.136	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.009	0.015	46.783	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.937	0.967	39.886	0.023	0.023	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.004	0.015	44.932	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.026	-0.002	45.772	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.002	0.000	48.508	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	CYS	0	-0.040	0.000	50.717	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.008	0.004	53.140	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	GLN	0	0.016	-0.005	54.868	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.879	-0.937	57.488	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.001	-0.007	56.121	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.011	0.003	58.259	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	GLN	0	0.000	0.007	60.602	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.029	0.014	60.028	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.002	0.012	61.248	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.010	-0.030	63.278	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.036	-0.019	66.317	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	PHE	0	-0.015	-0.001	65.585	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.018	-0.004	67.003	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	GLN	0	0.004	-0.007	68.781	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.022	0.006	71.533	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.890	0.948	69.244	0.008	0.008	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.024	-0.004	70.681	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.048	-0.046	74.214	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.963	-0.957	77.232	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)