FMO DATABASE

FMODB ID: Z67GN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2003947.696113
FMO2-HF: Nuclear repulsion	1923702.702637
FMO2-HF: Total energy	-80244.993476
FMO2-MP2: Total energy	-80474.781539

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.
-1.99	0.971	0.412	-1.305	-2.067	0.003

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 : 0.048 / q_NPA : 0.019

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	0.032	0.010	3.800	-2.617	-0.961	-0.008	-0.798	-0.850	0.003
4	A	5	GLN	0	0.035	0.018	2.609	-1.754	-0.819	0.420	-0.349	-1.006	0.000
5	A	6	LYS	1	0.926	0.952	3.973	0.734	1.104	0.000	-0.158	-0.211	0.000
6	A	7	ALA	0	0.027	0.019	5.719	0.210	0.210	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.037	0.021	7.757	0.039	0.039	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.954	0.979	5.065	0.986	0.986	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.934	0.965	9.604	0.359	0.359	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.065	0.038	11.591	0.032	0.032	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.916	-0.955	13.165	-0.086	-0.086	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.061	-0.043	12.993	0.007	0.007	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.024	-0.016	15.259	0.015	0.015	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.972	0.994	16.859	0.062	0.062	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.980	1.007	18.599	0.128	0.128	0.000	0.000	0.000	0.000
16	A	17	CYS	0	-0.034	-0.017	19.659	0.010	0.010	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.030	0.002	20.740	0.007	0.007	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.042	0.034	23.238	0.008	0.008	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.067	-0.031	23.963	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.006	-0.009	24.996	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.918	-0.947	27.425	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.019	-0.010	29.320	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.870	0.934	28.471	0.060	0.060	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.007	-0.010	30.406	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.935	0.968	32.995	0.032	0.032	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.034	-0.011	35.163	0.002	0.002	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.043	0.002	34.986	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.005	-0.006	38.108	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.012	0.009	40.606	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.022	0.009	39.121	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.023	-0.005	35.218	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	33	LYS	1	1.019	0.998	34.720	0.028	0.028	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.871	-0.928	32.191	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.033	-0.013	30.464	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.033	-0.031	29.830	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.874	0.936	25.523	0.060	0.060	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.846	-0.932	25.954	-0.062	-0.062	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.046	-0.024	25.014	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.023	-0.007	25.429	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.846	-0.912	22.326	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.040	-0.022	20.118	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.007	-0.021	20.552	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.890	-0.933	19.501	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.021	-0.013	16.619	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.055	-0.031	16.214	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.022	-0.023	17.665	0.012	0.012	0.000	0.000	0.000	0.000
47	A	48	THR	0	0.012	0.018	15.322	0.007	0.007	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.077	-0.026	12.891	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.018	0.011	10.596	0.027	0.027	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.039	-0.018	11.039	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.029	0.014	12.769	0.018	0.018	0.000	0.000	0.000	0.000
52	A	53	GLN	0	0.001	-0.002	15.679	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	54	TRP	0	0.059	0.023	16.426	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	55	GLN	0	0.046	0.029	14.993	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.780	0.877	16.570	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.862	-0.948	19.243	0.031	0.031	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.917	-0.951	21.721	0.014	0.014	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.040	-0.023	17.528	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.953	0.971	21.998	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.844	-0.919	24.252	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.028	0.021	25.037	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.017	0.000	23.643	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.850	0.916	26.665	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.032	0.000	29.721	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.023	0.010	27.127	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.946	0.970	29.192	0.018	0.018	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.828	0.903	31.762	0.008	0.008	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.022	0.012	34.571	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	MET	0	-0.008	0.005	32.587	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.823	-0.930	34.665	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.885	-0.923	37.172	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.002	0.006	38.052	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.828	-0.905	37.419	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.825	0.900	38.049	0.009	0.009	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.009	0.007	43.137	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.049	0.037	43.706	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.937	0.957	42.498	0.014	0.014	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.049	-0.018	46.503	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.880	-0.936	48.896	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.034	-0.009	48.196	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.004	-0.007	50.836	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.918	0.962	52.726	0.009	0.009	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.930	0.957	49.925	0.012	0.012	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.014	-0.005	53.624	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.029	-0.025	56.415	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.941	-0.968	58.877	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.994	1.001	59.010	0.009	0.009	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.032	-0.019	59.782	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.921	0.957	61.266	0.005	0.005	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.048	0.031	63.713	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	PHE	0	-0.008	-0.001	64.863	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.010	-0.022	65.346	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.932	-0.958	68.495	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.079	-0.040	70.005	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.090	-0.029	69.232	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.046	0.031	71.528	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.012	-0.022	72.048	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.015	0.016	69.175	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.043	0.024	70.902	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.013	0.007	67.172	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.024	0.012	64.159	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.018	0.008	61.571	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.025	-0.006	60.734	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.900	-0.948	54.086	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.062	-0.028	54.684	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.812	-0.905	51.282	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.027	0.000	48.853	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.019	0.018	46.291	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.011	0.004	46.984	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.035	-0.011	46.712	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.114	0.039	48.305	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.931	0.958	48.877	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.049	0.016	51.050	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.057	0.029	52.720	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.028	-0.015	54.087	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.927	-0.969	54.585	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.028	0.018	57.126	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.015	0.007	58.294	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.852	0.932	56.655	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.014	0.000	61.184	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	PHE	0	0.079	0.028	62.341	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.899	0.961	64.235	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.054	-0.022	66.159	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.007	-0.006	66.291	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.033	-0.013	68.413	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.028	0.009	69.768	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.056	-0.037	70.885	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.041	-0.012	67.137	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.031	-0.009	67.098	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.007	-0.003	63.232	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	MET	0	-0.026	-0.008	59.185	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.025	-0.013	57.398	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.061	0.008	54.579	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.042	-0.026	50.131	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.068	0.030	47.694	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.878	-0.944	43.396	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.001	-0.030	44.023	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.987	-0.966	37.947	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.031	-0.017	38.957	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	GLY	0	-0.011	0.009	40.245	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	LYN	0	-0.017	-0.019	40.280	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.004	0.017	44.930	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.041	-0.028	48.328	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	CYS	0	-0.004	0.006	50.618	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.001	-0.003	52.552	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	CYS	0	-0.052	0.003	56.295	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.007	-0.037	60.048	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.002	0.009	62.869	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.007	0.015	66.438	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	GLN	0	0.028	0.005	69.501	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	ASN	0	0.022	0.006	71.102	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.032	0.013	70.686	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.083	0.049	68.657	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	ASN	0	-0.106	-0.054	70.445	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.924	0.971	73.919	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.049	0.038	72.180	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.021	0.007	66.445	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.917	0.943	65.354	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.010	-0.003	61.864	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.021	-0.015	60.011	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.885	-0.941	60.311	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	TRP	0	-0.041	-0.036	62.289	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.005	-0.019	56.042	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.035	-0.019	57.565	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.053	-0.011	58.551	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.027	0.014	56.417	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.016	-0.022	53.280	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.033	-0.010	52.480	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.046	0.021	52.418	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	MET	0	-0.014	0.000	50.491	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.928	-0.952	45.129	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.001	-0.023	46.672	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.918	0.976	43.829	0.004	0.004	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.074	0.016	49.936	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	GLY	0	-0.046	-0.010	53.088	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.000	-0.007	55.489	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.865	0.955	58.124	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.778	-0.911	61.663	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.024	0.013	63.791	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.022	-0.017	58.865	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.001	0.007	57.630	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	GLN	0	-0.013	0.008	51.858	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.050	0.008	51.902	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.034	-0.016	46.130	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	GLY	0	-0.001	0.006	46.678	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.937	0.975	39.796	0.011	0.011	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.010	0.004	44.831	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.016	-0.010	45.617	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.006	-0.003	48.413	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	CYS	0	-0.031	0.012	50.627	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.010	0.007	53.037	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	GLN	0	0.024	-0.001	54.772	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.887	-0.945	57.462	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.002	-0.003	56.020	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.018	0.005	58.134	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.008	0.006	60.502	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.028	0.014	60.258	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.001	0.010	61.163	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.014	-0.030	63.174	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.040	-0.020	66.214	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.002	0.003	65.510	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.024	-0.002	66.936	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	GLN	0	0.005	-0.006	68.674	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.027	0.002	71.428	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.894	0.950	69.121	0.003	0.003	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.026	-0.005	70.733	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.065	-0.043	74.104	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.951	-0.951	77.406	-0.003	-0.003	0.000	0.000	0.000	0.000

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