FMO DATABASE

FMODB ID: 4G72N

Calculation Name: 1X82-A-Xray549

Preferred Name:

Target Type:

Ligand Name: 5-phosphoarabinonic acid

Ligand 3-letter code: PA5

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1X82

Chain ID: A

ChEMBL ID:

UniProt ID: P83194

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2122060.740206
FMO2-HF: Nuclear repulsion	2046880.788273
FMO2-HF: Total energy	-75179.951934
FMO2-MP2: Total energy	-75401.276947

3D Structure Molmil

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:0:MET)

Summations of interaction energy for fragment #1(A:0:MET)

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.
-95.348	-89.896	4.113	-2.932	-6.633	-0.022

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.917

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	2	TYR	0	0.008	-0.003	2.941	-12.883	-7.601	4.113	-2.903	-6.492	-0.022
4	A	3	LYS	1	0.828	0.891	4.186	27.039	27.209	0.000	-0.029	-0.141	0.000
5	A	4	GLU	-1	-0.876	-0.935	7.192	-23.758	-23.758	0.000	0.000	0.000	0.000
6	A	5	PRO	0	-0.045	-0.018	9.825	1.381	1.381	0.000	0.000	0.000	0.000
7	A	6	PHE	0	-0.009	0.002	12.299	0.770	0.770	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.013	0.009	15.831	0.215	0.215	0.000	0.000	0.000	0.000
9	A	8	VAL	0	-0.015	-0.009	19.260	0.011	0.011	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.833	0.901	22.009	10.492	10.492	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.017	-0.003	24.700	-0.085	-0.085	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.829	-0.887	27.397	-8.657	-8.657	0.000	0.000	0.000	0.000
13	A	12	PHE	0	-0.003	-0.022	28.131	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.858	-0.904	32.808	-7.654	-7.654	0.000	0.000	0.000	0.000
15	A	14	THR	0	-0.051	-0.052	34.050	0.119	0.119	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.043	0.013	31.601	0.034	0.034	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.065	-0.005	29.700	-0.332	-0.332	0.000	0.000	0.000	0.000
18	A	17	ILE	0	0.008	0.012	23.291	-0.082	-0.082	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.833	-0.913	25.880	-10.629	-10.629	0.000	0.000	0.000	0.000
20	A	19	GLY	0	-0.021	-0.019	24.454	-0.469	-0.469	0.000	0.000	0.000	0.000
21	A	20	ALA	0	-0.008	-0.001	23.325	-0.160	-0.160	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.930	0.970	24.354	10.648	10.648	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.851	0.936	27.227	8.714	8.714	0.000	0.000	0.000	0.000
24	A	23	SER	0	-0.050	-0.017	28.649	0.126	0.126	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.005	-0.021	30.609	0.113	0.113	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.840	0.930	31.429	8.966	8.966	0.000	0.000	0.000	0.000
27	A	26	ARG	1	0.892	0.944	36.195	7.435	7.435	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.047	0.027	39.905	-0.095	-0.095	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.019	-0.039	42.325	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.868	-0.913	37.167	-8.295	-8.295	0.000	0.000	0.000	0.000
31	A	30	MET	0	-0.078	-0.051	38.185	-0.242	-0.242	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.851	-0.925	40.525	-6.559	-6.559	0.000	0.000	0.000	0.000
33	A	32	GLY	0	-0.041	-0.028	42.053	-0.128	-0.128	0.000	0.000	0.000	0.000
34	A	33	TYR	0	-0.007	-0.011	35.551	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	34	PHE	0	-0.007	0.000	41.967	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.032	-0.025	45.055	0.097	0.097	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.893	-0.953	48.221	-5.687	-5.687	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.865	-0.936	49.042	-6.087	-6.087	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.980	0.991	50.120	5.452	5.452	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.026	0.011	51.292	0.004	0.004	0.000	0.000	0.000	0.000
41	A	40	TRP	0	-0.057	-0.024	43.738	0.045	0.045	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.873	0.933	48.610	6.149	6.149	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.982	-0.996	50.300	-5.545	-5.545	0.000	0.000	0.000	0.000
44	A	43	LEU	0	0.038	0.014	47.801	0.010	0.010	0.000	0.000	0.000	0.000
45	A	44	VAL	0	-0.009	-0.016	45.551	-0.090	-0.090	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.967	-0.995	48.131	-5.980	-5.980	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.799	0.914	51.451	5.773	5.773	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.937	-0.967	47.339	-6.401	-6.401	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.778	-0.858	43.681	-7.290	-7.290	0.000	0.000	0.000	0.000
50	A	49	PRO	0	0.030	0.037	44.226	-0.175	-0.175	0.000	0.000	0.000	0.000
51	A	50	VAL	0	-0.035	-0.029	38.133	-0.127	-0.127	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.001	0.014	38.956	0.080	0.080	0.000	0.000	0.000	0.000
53	A	52	TYR	0	0.009	-0.012	31.954	0.023	0.023	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.824	-0.874	33.483	-8.499	-8.499	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.011	-0.004	27.210	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	55	TYR	0	0.031	0.009	26.550	0.001	0.001	0.000	0.000	0.000	0.000
57	A	56	ALA	0	0.044	0.014	22.844	0.015	0.015	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.013	-0.004	17.552	-0.213	-0.213	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.849	-0.901	17.711	-13.596	-13.596	0.000	0.000	0.000	0.000
60	A	59	GLN	0	-0.001	0.011	12.349	-2.101	-2.101	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.936	-0.968	10.720	-20.392	-20.392	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.896	-0.944	12.052	-17.265	-17.265	0.000	0.000	0.000	0.000
63	A	62	LYS	1	0.917	0.934	7.491	23.837	23.837	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.913	-0.938	11.361	-17.311	-17.311	0.000	0.000	0.000	0.000
65	A	64	GLY	0	-0.043	-0.026	10.494	-1.381	-1.381	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.844	-0.914	9.885	-23.185	-23.185	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.044	-0.021	11.535	1.387	1.387	0.000	0.000	0.000	0.000
68	A	67	ASN	0	0.000	0.001	14.848	-1.382	-1.382	0.000	0.000	0.000	0.000
69	A	68	PHE	0	0.000	-0.008	17.494	0.454	0.454	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.016	0.014	20.854	-0.158	-0.158	0.000	0.000	0.000	0.000
71	A	70	THR	0	0.007	-0.006	24.327	0.134	0.134	0.000	0.000	0.000	0.000
72	A	71	THR	0	-0.057	-0.043	27.693	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	72	VAL	0	0.010	0.020	31.015	0.095	0.095	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.012	-0.010	34.549	0.008	0.008	0.000	0.000	0.000	0.000
75	A	74	TYR	0	-0.024	-0.039	36.933	0.200	0.200	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.020	0.009	40.385	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.039	0.006	43.680	0.066	0.066	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.850	0.903	45.426	5.911	5.911	0.000	0.000	0.000	0.000
79	A	78	VAL	0	0.005	0.020	45.620	0.060	0.060	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.020	-0.001	48.286	0.044	0.044	0.000	0.000	0.000	0.000
81	A	80	LYS	1	0.838	0.897	51.185	5.536	5.536	0.000	0.000	0.000	0.000
82	A	81	GLU	-1	-0.823	-0.911	44.605	-6.713	-6.713	0.000	0.000	0.000	0.000
83	A	82	PHE	0	0.038	0.015	43.524	0.006	0.006	0.000	0.000	0.000	0.000
84	A	83	PHE	0	0.002	0.012	41.195	-0.090	-0.090	0.000	0.000	0.000	0.000
85	A	84	PHE	0	0.001	-0.015	38.303	-0.101	-0.101	0.000	0.000	0.000	0.000
86	A	85	THR	0	0.016	-0.003	32.718	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.874	0.937	33.868	8.554	8.554	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.034	0.026	32.860	0.225	0.225	0.000	0.000	0.000	0.000
89	A	88	HIS	0	-0.013	-0.002	26.108	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	89	PHE	0	0.047	0.021	29.360	0.084	0.084	0.000	0.000	0.000	0.000
91	A	90	HIS	1	0.784	0.875	23.757	10.996	10.996	0.000	0.000	0.000	0.000
92	A	91	ALA	0	0.006	0.010	23.450	0.265	0.265	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.807	0.910	16.703	15.581	15.581	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.025	-0.004	22.813	-0.074	-0.074	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.874	-0.911	21.994	-12.092	-12.092	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.784	0.853	16.660	13.978	13.978	0.000	0.000	0.000	0.000
97	A	96	ALA	0	-0.021	-0.002	21.719	0.439	0.439	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.810	-0.907	22.088	-11.507	-11.507	0.000	0.000	0.000	0.000
99	A	98	VAL	0	-0.055	-0.024	23.084	0.383	0.383	0.000	0.000	0.000	0.000
100	A	99	TYR	0	0.006	-0.009	24.888	-0.147	-0.147	0.000	0.000	0.000	0.000
101	A	100	VAL	0	-0.013	-0.015	26.701	0.134	0.134	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.007	0.009	29.438	-0.068	-0.068	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.062	-0.028	29.361	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	103	LYS	1	0.861	0.916	33.698	7.826	7.826	0.000	0.000	0.000	0.000
105	A	104	GLY	0	0.079	0.057	37.185	-0.084	-0.084	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.928	0.950	39.692	6.573	6.573	0.000	0.000	0.000	0.000
107	A	106	GLY	0	0.071	0.026	38.706	0.090	0.090	0.000	0.000	0.000	0.000
108	A	107	GLY	0	-0.022	-0.016	37.237	0.119	0.119	0.000	0.000	0.000	0.000
109	A	108	MET	0	-0.036	-0.012	30.374	-0.161	-0.161	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.008	0.011	35.972	0.157	0.157	0.000	0.000	0.000	0.000
111	A	110	LEU	0	0.002	-0.009	31.522	-0.249	-0.249	0.000	0.000	0.000	0.000
112	A	111	GLN	0	0.007	0.007	34.285	0.393	0.393	0.000	0.000	0.000	0.000
113	A	112	THR	0	0.059	0.043	34.011	-0.264	-0.264	0.000	0.000	0.000	0.000
114	A	113	PRO	0	0.004	-0.016	32.376	0.126	0.126	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.966	-0.964	35.189	-7.455	-7.455	0.000	0.000	0.000	0.000
116	A	115	GLY	0	0.026	0.014	38.360	0.221	0.221	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.904	-0.927	39.115	-6.996	-6.996	0.000	0.000	0.000	0.000
118	A	117	ALA	0	0.012	0.002	38.389	-0.220	-0.220	0.000	0.000	0.000	0.000
119	A	118	LYS	1	0.885	0.947	36.802	7.814	7.814	0.000	0.000	0.000	0.000
120	A	119	TRP	0	0.051	0.015	38.206	-0.131	-0.131	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.043	-0.023	34.769	0.053	0.053	0.000	0.000	0.000	0.000
122	A	121	SER	0	0.032	0.021	37.648	-0.059	-0.059	0.000	0.000	0.000	0.000
123	A	122	MET	0	-0.062	-0.019	32.039	-0.156	-0.156	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.914	-0.941	37.387	-7.009	-7.009	0.000	0.000	0.000	0.000
125	A	124	PRO	0	0.012	0.002	35.908	-0.210	-0.210	0.000	0.000	0.000	0.000
126	A	125	GLY	0	0.022	0.016	33.310	0.117	0.117	0.000	0.000	0.000	0.000
127	A	126	THR	0	-0.060	-0.032	33.324	-0.054	-0.054	0.000	0.000	0.000	0.000
128	A	127	VAL	0	-0.008	0.000	28.073	-0.195	-0.195	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.019	-0.019	29.756	0.255	0.255	0.000	0.000	0.000	0.000
130	A	129	TYR	0	0.005	0.004	24.601	-0.217	-0.217	0.000	0.000	0.000	0.000
131	A	130	VAL	0	0.022	0.010	26.778	0.365	0.365	0.000	0.000	0.000	0.000
132	A	131	PRO	0	-0.017	-0.010	26.434	-0.385	-0.385	0.000	0.000	0.000	0.000
133	A	132	PRO	0	0.013	0.006	24.396	0.050	0.050	0.000	0.000	0.000	0.000
134	A	133	TYR	0	-0.021	-0.028	26.451	0.343	0.343	0.000	0.000	0.000	0.000
135	A	134	TRP	0	-0.049	-0.016	28.869	0.425	0.425	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.005	0.020	29.416	-0.296	-0.296	0.000	0.000	0.000	0.000
137	A	136	HIS	0	-0.028	-0.027	27.436	0.142	0.142	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.911	0.964	32.418	7.584	7.584	0.000	0.000	0.000	0.000
139	A	138	THR	0	-0.015	0.019	32.423	0.168	0.168	0.000	0.000	0.000	0.000
140	A	139	VAL	0	-0.006	-0.021	35.077	0.053	0.053	0.000	0.000	0.000	0.000
141	A	140	ASN	0	-0.022	-0.024	38.691	0.013	0.013	0.000	0.000	0.000	0.000
142	A	141	ILE	0	-0.060	-0.034	40.581	0.109	0.109	0.000	0.000	0.000	0.000
143	A	142	GLY	0	0.014	0.006	43.693	0.147	0.147	0.000	0.000	0.000	0.000
144	A	143	ASP	-1	-0.912	-0.957	45.055	-6.306	-6.306	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.917	-0.959	41.816	-7.205	-7.205	0.000	0.000	0.000	0.000
146	A	145	PRO	0	-0.026	-0.024	38.633	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	146	PHE	0	-0.023	0.006	35.185	-0.065	-0.065	0.000	0.000	0.000	0.000
148	A	147	ILE	0	-0.012	0.001	32.484	-0.194	-0.194	0.000	0.000	0.000	0.000
149	A	148	PHE	0	0.012	-0.001	29.729	0.077	0.077	0.000	0.000	0.000	0.000
150	A	149	LEU	0	0.012	0.005	23.771	-0.156	-0.156	0.000	0.000	0.000	0.000
151	A	150	ALA	0	0.012	0.016	25.368	0.247	0.247	0.000	0.000	0.000	0.000
152	A	151	ILE	0	-0.011	-0.016	19.331	-0.410	-0.410	0.000	0.000	0.000	0.000
153	A	152	TYR	0	-0.028	-0.040	19.940	0.476	0.476	0.000	0.000	0.000	0.000
154	A	153	PRO	0	0.025	0.005	16.412	-0.593	-0.593	0.000	0.000	0.000	0.000
155	A	154	ALA	0	0.003	0.004	13.878	0.582	0.582	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.787	-0.861	14.970	-15.321	-15.321	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.010	0.008	16.944	0.545	0.545	0.000	0.000	0.000	0.000
158	A	157	GLY	0	0.044	0.020	20.384	0.470	0.470	0.000	0.000	0.000	0.000
159	A	158	HIS	0	-0.047	-0.050	22.323	0.016	0.016	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.786	-0.863	26.129	-9.157	-9.157	0.000	0.000	0.000	0.000
161	A	160	TYR	0	0.008	-0.001	27.849	0.274	0.274	0.000	0.000	0.000	0.000
162	A	161	GLY	0	-0.007	0.009	32.214	0.269	0.269	0.000	0.000	0.000	0.000
163	A	162	THR	0	-0.035	-0.057	33.390	0.359	0.359	0.000	0.000	0.000	0.000
164	A	163	ILE	0	-0.019	-0.012	33.944	0.223	0.223	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.016	0.002	36.440	0.213	0.213	0.000	0.000	0.000	0.000
166	A	165	GLU	-1	-0.884	-0.928	38.294	-7.359	-7.359	0.000	0.000	0.000	0.000
167	A	166	LYS	1	0.822	0.906	38.418	7.838	7.838	0.000	0.000	0.000	0.000
168	A	167	GLY	0	0.021	0.030	40.163	0.170	0.170	0.000	0.000	0.000	0.000
169	A	168	PHE	0	-0.029	-0.021	34.732	-0.147	-0.147	0.000	0.000	0.000	0.000
170	A	169	SER	0	0.009	-0.015	40.540	0.184	0.184	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.849	0.917	42.252	6.722	6.722	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.011	0.002	42.585	-0.141	-0.141	0.000	0.000	0.000	0.000
173	A	172	VAL	0	0.010	-0.001	41.844	0.065	0.065	0.000	0.000	0.000	0.000
174	A	173	ILE	0	-0.013	-0.006	44.944	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.822	-0.892	48.326	-5.902	-5.902	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.870	-0.919	50.968	-5.449	-5.449	0.000	0.000	0.000	0.000
177	A	176	ASN	0	-0.062	-0.042	54.601	0.021	0.021	0.000	0.000	0.000	0.000
178	A	177	GLY	0	0.032	0.031	54.525	0.064	0.064	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.916	-0.941	52.634	-5.680	-5.680	0.000	0.000	0.000	0.000
180	A	179	VAL	0	-0.013	-0.012	45.986	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.846	0.906	48.986	5.609	5.609	0.000	0.000	0.000	0.000
182	A	181	VAL	0	0.008	0.005	43.399	-0.107	-0.107	0.000	0.000	0.000	0.000
183	A	182	VAL	0	-0.043	-0.022	46.401	0.124	0.124	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.827	-0.906	46.573	-6.376	-6.376	0.000	0.000	0.000	0.000
185	A	184	ASN	0	-0.007	-0.017	44.194	0.229	0.229	0.000	0.000	0.000	0.000
186	A	185	PRO	0	-0.019	-0.013	47.418	0.016	0.016	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.900	0.952	47.839	6.268	6.268	0.000	0.000	0.000	0.000
188	A	187	TRP	0	0.007	0.020	40.065	-0.161	-0.161	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.835	0.914	43.970	6.925	6.925	0.000	0.000	0.000	0.000
190	A	189	LYS	0	-0.018	0.000	42.143	0.358	0.358	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:MET)