FMO DATABASE

FMODB ID: 15QNZ

Calculation Name: 2IGB-B-Xray547

Preferred Name:

Target Type:

Ligand Name: uridine-5'-monophosphate | 1,2-ethanediol

Ligand 3-letter code: U5P | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IGB

Chain ID: B

ChEMBL ID:

UniProt ID: P41007

Base Structure: X-ray

Registration Date: 2025-10-04

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	179
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1868941.864408
FMO2-HF: Nuclear repulsion	1799288.623411
FMO2-HF: Total energy	-69653.240997
FMO2-MP2: Total energy	-69857.341691

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-176.174	-172.243	19.994	-12.041	-11.883	-0.125

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.791 / q_NPA : 0.885

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	3	LYS	1	0.797	0.894	2.640	32.085	34.988	1.138	-1.789	-2.252	-0.015
4	A	4	ALA	0	0.006	-0.001	4.419	5.509	5.725	-0.001	-0.024	-0.191	0.000
177	A	177	HIS	0	0.014	-0.004	3.468	-15.050	-14.519	0.005	-0.215	-0.321	-0.001
178	A	178	GLU	-1	-0.814	-0.905	2.936	-25.821	-24.559	0.017	-0.531	-0.748	-0.001
179	A	179	LYS	0	0.085	0.066	1.730	-110.168	-111.149	18.835	-9.482	-8.371	-0.108
5	A	5	VAL	0	0.024	0.020	7.749	-1.768	-1.768	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.054	-0.032	10.929	1.371	1.371	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.057	-0.035	14.067	1.702	1.702	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.792	-0.882	15.758	-16.825	-16.825	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.833	-0.924	17.598	-13.697	-13.697	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.038	-0.018	20.536	1.391	1.391	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.039	-0.028	19.799	0.689	0.689	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.025	0.015	17.317	0.552	0.552	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.964	0.985	21.864	12.159	12.159	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.915	0.952	24.892	12.400	12.400	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.001	0.014	23.689	0.447	0.447	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.047	0.019	23.349	0.354	0.354	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.003	0.004	26.935	0.280	0.280	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.778	0.885	25.848	12.235	12.235	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.018	0.006	25.373	0.248	0.248	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.007	0.008	29.880	0.248	0.248	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.037	0.019	32.517	0.360	0.360	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.839	-0.913	30.100	-10.767	-10.767	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.035	-0.019	30.538	0.193	0.193	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.034	0.030	34.614	0.186	0.186	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.966	-0.983	37.264	-8.424	-8.424	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.751	0.865	32.547	9.802	9.802	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.063	-0.042	36.019	0.203	0.203	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.882	0.950	39.926	7.359	7.359	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.089	0.067	41.255	0.242	0.242	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.022	-0.016	37.734	-0.246	-0.246	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.856	-0.928	40.633	-7.458	-7.458	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.008	-0.007	42.278	-0.094	-0.094	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.073	0.000	37.278	-0.147	-0.147	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.007	0.003	35.628	0.080	0.080	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.011	0.007	30.072	-0.200	-0.200	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.006	-0.007	29.472	0.165	0.165	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.017	0.013	26.527	-0.312	-0.312	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.027	-0.025	22.760	0.222	0.222	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.887	0.933	18.001	15.906	15.906	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.014	0.003	19.624	0.259	0.259	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.840	0.893	15.127	20.542	20.542	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.055	0.031	20.269	0.310	0.310	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.030	-0.001	22.771	0.602	0.602	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.017	0.006	21.740	0.718	0.718	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.027	-0.013	20.239	0.333	0.333	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.018	0.008	24.606	0.407	0.407	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.884	0.931	27.448	11.746	11.746	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.723	0.788	21.613	14.396	14.396	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.030	-0.015	27.107	0.153	0.153	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.029	0.021	30.122	0.297	0.297	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.898	-0.943	31.185	-9.388	-9.388	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.784	0.890	26.740	11.665	11.665	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.017	0.000	33.314	0.190	0.190	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.860	-0.904	35.919	-8.105	-8.105	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.097	-0.052	34.440	0.163	0.163	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.109	-0.045	34.951	0.120	0.120	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.869	-0.956	39.058	-7.673	-7.673	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.050	-0.005	41.148	0.227	0.227	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.037	-0.030	41.402	0.176	0.176	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.018	-0.014	38.715	-0.129	-0.129	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.034	-0.011	35.276	0.102	0.102	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.026	-0.013	35.958	-0.196	-0.196	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.017	0.010	30.343	-0.184	-0.184	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.009	-0.004	32.687	0.191	0.191	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.890	-0.940	28.425	-11.228	-11.228	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.021	0.006	27.243	0.325	0.325	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.860	-0.928	23.609	-13.720	-13.720	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.002	-0.004	23.235	0.402	0.402	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.016	-0.007	21.205	-0.660	-0.660	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.032	-0.019	17.273	0.442	0.442	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.049	0.015	21.256	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.793	0.886	21.928	13.674	13.674	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.842	-0.912	24.202	-11.930	-11.930	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.824	-0.884	22.958	-14.028	-14.028	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.042	-0.007	20.009	-0.236	-0.236	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.066	-0.049	18.314	-1.082	-1.082	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.004	0.021	15.194	0.350	0.350	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.809	0.898	16.113	13.527	13.527	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.073	-0.057	18.046	-0.371	-0.371	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.753	-0.865	19.805	-14.347	-14.347	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.897	-0.937	19.600	-14.672	-14.672	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.047	-0.048	19.170	0.377	0.377	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.823	-0.911	21.864	-11.657	-11.657	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.087	-0.045	22.341	-0.262	-0.262	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.028	0.011	23.973	0.573	0.573	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.005	-0.005	25.920	-0.439	-0.439	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.865	0.928	24.687	12.749	12.749	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.012	0.007	28.091	0.188	0.188	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.034	-0.027	29.442	-0.176	-0.176	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.032	-0.006	31.854	0.564	0.564	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.045	0.021	33.320	-0.211	-0.211	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.018	0.016	35.599	0.238	0.238	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.004	-0.014	34.967	0.242	0.242	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.016	-0.014	39.923	-0.095	-0.095	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.075	0.040	36.808	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.000	-0.017	39.842	-0.097	-0.097	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.954	-0.981	43.019	-6.733	-6.733	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.858	0.955	39.454	7.526	7.526	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.010	-0.012	37.833	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.024	0.005	33.195	-0.080	-0.080	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.006	-0.002	30.222	-0.183	-0.183	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.029	0.012	27.589	-0.176	-0.176	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.004	0.000	24.259	-0.116	-0.116	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.787	-0.895	20.379	-15.735	-15.735	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.855	-0.949	16.621	-18.634	-18.634	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.049	-0.039	14.178	-0.228	-0.228	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.026	0.002	17.615	0.315	0.315	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.048	0.004	14.422	-0.548	-0.548	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.057	0.033	18.084	0.918	0.918	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.026	0.006	20.465	0.745	0.745	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.852	0.917	21.641	14.311	14.311	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.037	0.008	20.006	0.486	0.486	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.018	0.017	23.143	0.351	0.351	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.826	0.918	25.675	11.335	11.335	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.012	0.018	25.931	0.375	0.375	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.015	-0.002	26.711	0.312	0.312	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.040	-0.019	28.604	0.352	0.352	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.847	-0.935	31.269	-9.704	-9.704	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.044	0.027	31.346	0.298	0.298	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.024	-0.015	32.306	0.242	0.242	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.090	-0.052	34.735	0.275	0.275	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.953	-0.969	36.252	-8.680	-8.680	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.011	0.011	34.525	0.198	0.198	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.033	-0.016	38.362	0.228	0.228	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.888	0.940	40.434	7.535	7.535	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.027	0.035	37.614	0.186	0.186	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.001	0.003	40.584	0.096	0.096	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.842	0.915	37.118	8.073	8.073	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.013	0.019	32.158	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.042	-0.026	32.321	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.013	0.000	24.589	-0.141	-0.141	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.036	0.024	26.868	0.064	0.064	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.000	-0.009	21.189	-0.222	-0.222	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.015	0.019	18.099	0.327	0.327	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.001	-0.012	15.693	-0.116	-0.116	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.757	-0.837	18.903	-14.709	-14.709	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.830	0.910	11.264	24.920	24.920	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.015	-0.003	17.128	-0.447	-0.447	0.000	0.000	0.000	0.000
139	A	139	HIS	0	-0.067	-0.065	15.717	0.424	0.424	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.744	0.849	19.520	14.172	14.172	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.787	-0.878	20.145	-15.505	-15.505	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.025	0.018	24.201	0.480	0.480	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.010	0.004	27.052	-0.280	-0.280	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.004	0.002	25.968	0.274	0.274	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.816	0.864	26.331	9.937	9.937	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.023	0.022	25.038	0.279	0.279	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.820	-0.874	27.084	-9.810	-9.810	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.046	0.022	28.293	0.215	0.215	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.032	0.018	22.393	-0.387	-0.387	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.014	0.021	22.676	0.394	0.394	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.880	0.933	17.066	17.173	17.173	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.043	0.025	19.921	-0.617	-0.617	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.028	-0.028	13.876	0.060	0.060	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.006	-0.001	16.296	-0.542	-0.542	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.017	0.028	12.162	-1.116	-1.116	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.001	0.015	10.127	1.948	1.948	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.834	0.884	12.806	18.105	18.105	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.033	-0.035	8.613	1.542	1.542	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.818	-0.881	7.300	-34.627	-34.627	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.025	0.013	6.225	4.366	4.366	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.023	-0.014	8.455	-1.548	-1.548	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.017	-0.005	7.205	0.280	0.280	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.010	-0.011	10.318	0.814	0.814	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.885	-0.920	10.898	-27.564	-27.564	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.016	-0.022	14.510	0.879	0.879	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.018	-0.008	18.253	0.193	0.193	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.809	-0.876	20.057	-13.695	-13.695	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.087	-0.051	18.125	0.438	0.438	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.755	-0.840	14.338	-20.813	-20.813	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.025	0.003	15.671	-0.612	-0.612	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.024	-0.013	13.760	0.649	0.649	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.747	-0.820	16.763	-15.411	-15.411	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.096	-0.083	10.885	0.744	0.744	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.012	0.011	13.409	-0.210	-0.210	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.043	0.020	8.642	-0.801	-0.801	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.016	0.002	7.232	0.355	0.355	0.000	0.000	0.000	0.000

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