FMO DATABASE

FMODB ID: QYK4Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2014915.623826
FMO2-HF: Nuclear repulsion	1934669.019878
FMO2-HF: Total energy	-80246.603948
FMO2-MP2: Total energy	-80476.518871

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.
-3.275	-0.304	0.098	-1.244	-1.826	0.002

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 : 0.039 / 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	0.057	0.026	3.689	-1.198	0.545	-0.003	-0.846	-0.895	0.002
4	A	5	GLN	0	0.070	0.037	2.967	-2.301	-1.541	0.103	-0.212	-0.652	0.000
5	A	6	LYS	1	0.810	0.887	4.088	0.185	0.594	-0.001	-0.185	-0.223	0.000
6	A	7	ALA	0	0.022	0.020	5.895	0.117	0.117	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.017	0.004	7.908	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.924	0.950	4.591	0.103	0.162	-0.001	-0.001	-0.056	0.000
9	A	10	LYS	1	0.880	0.947	9.910	0.076	0.076	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.057	0.034	11.985	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.831	-0.903	13.169	0.225	0.225	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.053	-0.045	13.127	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.016	-0.002	15.493	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.898	0.938	16.638	-0.218	-0.218	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.959	1.003	18.795	-0.064	-0.064	0.000	0.000	0.000	0.000
16	A	17	CYS	0	-0.023	-0.009	19.857	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.031	0.010	21.558	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.004	-0.007	23.322	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.045	-0.020	24.309	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	MET	0	0.002	-0.001	25.334	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.871	-0.924	27.656	0.042	0.042	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.033	-0.021	29.537	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.839	0.899	29.425	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.009	0.000	31.069	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.841	0.911	32.477	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.006	0.010	35.493	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.064	-0.022	35.261	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.002	-0.010	38.470	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.001	-0.002	40.929	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.006	-0.001	39.723	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.012	0.007	35.311	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.883	0.911	35.007	0.016	0.016	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.890	-0.937	32.365	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.006	-0.001	30.713	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.052	-0.052	30.274	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.851	0.923	25.693	0.044	0.044	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.797	-0.884	26.264	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.025	-0.019	25.380	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.010	-0.002	25.928	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.836	-0.905	22.755	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.038	-0.026	20.575	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.021	-0.001	21.110	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.862	-0.927	19.749	-0.072	-0.072	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.027	0.003	17.368	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.009	0.002	16.477	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.006	0.001	17.821	0.004	0.004	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.001	-0.013	15.204	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.106	-0.039	13.289	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.022	0.020	10.448	0.039	0.039	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.015	-0.012	10.838	0.022	0.022	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.017	0.006	12.532	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.009	-0.019	15.492	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	54	TRP	0	0.048	0.017	16.903	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	55	GLN	0	0.029	0.026	15.308	0.014	0.014	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.774	0.873	16.503	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.742	-0.855	19.136	0.040	0.040	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.903	-0.955	20.877	0.149	0.149	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.051	-0.022	17.380	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.855	0.911	22.040	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.803	-0.884	24.373	0.033	0.033	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.041	0.023	25.309	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.018	0.024	23.884	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.802	0.878	26.787	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.067	-0.038	29.985	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.010	0.006	27.229	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.891	0.928	30.160	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.784	0.882	32.083	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.051	0.021	34.991	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	MET	0	-0.002	0.015	33.129	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.754	-0.870	35.035	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.828	-0.889	37.554	0.010	0.010	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.004	0.018	38.683	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.831	-0.913	37.787	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.801	0.888	37.481	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.005	0.007	43.407	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.022	0.018	44.223	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.827	0.891	43.381	0.008	0.008	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.038	-0.017	46.780	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.851	-0.914	49.253	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.006	0.010	48.528	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.025	-0.018	51.171	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.832	0.905	53.058	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.860	0.900	50.800	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.007	0.002	53.790	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.002	0.005	56.612	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.865	-0.925	59.161	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.994	1.000	59.392	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.048	-0.041	60.076	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.887	0.955	61.339	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.077	0.042	63.226	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	PHE	0	-0.004	0.010	65.097	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.010	-0.001	65.561	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.923	-0.971	68.856	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.073	-0.040	69.953	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.094	-0.037	69.448	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.024	0.020	71.948	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.032	-0.044	72.350	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.026	0.021	69.763	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.041	0.008	71.306	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.021	0.000	67.540	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.020	0.005	64.745	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.011	0.010	62.191	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.022	-0.002	61.183	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.873	-0.941	54.055	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.064	-0.031	55.400	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.806	-0.894	52.046	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.043	0.018	49.788	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.024	0.035	46.948	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.004	0.007	47.538	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.013	-0.004	47.202	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.106	0.034	48.699	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.838	0.910	50.019	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.034	0.011	51.745	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.049	0.034	53.016	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	ASN	0	0.006	0.005	54.376	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.827	-0.890	54.837	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.050	0.022	57.677	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.011	0.003	58.495	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.821	0.896	56.470	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.018	0.000	61.475	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	PHE	0	0.063	0.013	62.638	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.833	0.920	64.271	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.040	-0.015	66.495	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.011	0.003	66.464	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.007	0.016	68.958	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.036	0.035	70.137	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.053	-0.032	71.199	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.040	-0.025	67.551	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.019	-0.013	67.739	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.001	0.003	63.937	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	MET	0	-0.031	-0.014	59.759	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.028	-0.011	57.885	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.067	0.013	54.918	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.022	-0.029	50.480	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.051	0.026	48.095	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.831	-0.910	43.591	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.019	-0.016	44.427	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.839	-0.873	38.449	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.029	-0.024	39.333	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	GLY	0	-0.002	0.011	40.868	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	LYN	0	-0.034	-0.015	41.368	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.022	0.018	45.344	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.032	-0.030	48.992	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	CYS	0	-0.004	0.005	51.027	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.006	-0.011	52.835	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	CYS	0	-0.060	-0.003	56.703	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLN	0	0.032	-0.005	60.467	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.015	0.019	63.416	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.017	0.023	67.042	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	GLN	0	0.018	-0.008	70.040	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	ASN	0	0.019	0.008	71.497	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.045	0.020	71.338	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.055	0.035	69.039	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	ASN	0	-0.060	-0.032	70.761	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.900	0.968	74.091	0.004	0.004	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.061	0.037	72.678	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.034	0.006	67.201	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.866	0.935	65.778	0.007	0.007	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.019	-0.006	62.544	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.042	-0.023	60.767	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.780	-0.891	60.989	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	163	TRP	0	-0.022	-0.023	62.545	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.011	-0.007	56.477	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.018	-0.010	57.955	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.072	-0.027	58.915	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.015	0.004	56.520	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.010	-0.011	53.613	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.022	-0.004	52.571	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.056	0.032	52.456	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	MET	0	-0.009	-0.009	50.813	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.846	-0.915	45.434	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.006	0.004	47.455	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.777	0.886	45.527	0.021	0.021	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.029	-0.011	50.192	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.002	0.018	53.175	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.022	-0.018	56.360	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.890	0.946	58.773	0.005	0.005	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.796	-0.916	62.430	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.035	0.024	64.701	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.042	-0.028	60.427	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.003	0.024	58.336	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	GLN	0	-0.011	0.011	53.067	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.054	0.012	52.233	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.045	-0.020	46.498	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.014	0.015	46.998	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.912	0.958	40.481	0.024	0.024	0.000	0.000	0.000	0.000
187	A	188	ASN	0	0.002	0.014	45.567	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.030	-0.003	46.351	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.011	0.007	49.112	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	CYS	0	-0.056	-0.005	51.336	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.016	0.010	53.525	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	GLN	0	0.018	0.004	55.210	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.875	-0.931	57.832	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.006	-0.008	56.460	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.006	0.003	58.521	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	GLN	0	0.003	0.010	60.934	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.010	0.005	60.473	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.006	0.004	61.453	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.003	-0.026	63.505	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.056	-0.021	66.540	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	PHE	0	-0.018	-0.017	65.887	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.007	-0.004	67.197	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	GLN	0	0.006	-0.006	68.999	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.027	0.003	71.766	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.849	0.921	68.721	0.009	0.009	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.019	0.000	71.249	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.046	-0.048	74.875	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.962	-0.961	77.328	-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)