FMO DATABASE

FMODB ID: MR2QZ

Calculation Name: 1ISP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ISP

Chain ID: A

ChEMBL ID:

UniProt ID: P37957

Base Structure: X-ray

Registration Date: 2025-10-03

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	-1856502.872921
FMO2-HF: Nuclear repulsion	1789572.203663
FMO2-HF: Total energy	-66930.669257
FMO2-MP2: Total energy	-67127.647335

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:2:GLU)

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

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.
-4.559	-1.818	0.025	-1.452	-1.313	-0.001

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

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 : -0.032

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	ASN	0	-0.002	0.005	3.261	-12.701	-10.048	0.026	-1.449	-1.230	-0.001
30	A	31	TRP	0	-0.042	-0.024	5.549	3.998	4.086	-0.001	-0.003	-0.083	0.000
4	A	5	PRO	0	-0.006	0.002	6.012	1.403	1.403	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.008	0.004	7.909	0.707	0.707	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.006	0.003	10.610	0.067	0.067	0.000	0.000	0.000	0.000
7	A	8	MET	0	-0.039	-0.015	13.173	0.249	0.249	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.022	0.013	16.964	-0.080	-0.080	0.000	0.000	0.000	0.000
9	A	10	HIS	0	0.026	0.020	20.489	0.069	0.069	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.049	0.021	23.853	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.023	0.011	27.305	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.036	-0.012	30.804	0.031	0.031	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.047	-0.009	27.650	0.014	0.014	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.015	-0.004	25.974	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.034	-0.057	20.722	0.085	0.085	0.000	0.000	0.000	0.000
16	A	17	PHE	0	0.007	-0.009	21.133	0.062	0.062	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.035	-0.015	23.146	0.070	0.070	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.039	0.007	18.306	0.088	0.088	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.007	0.018	18.803	0.105	0.105	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.035	0.015	19.190	0.105	0.105	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.029	0.017	15.452	0.179	0.179	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.870	0.912	14.500	0.658	0.658	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.051	-0.019	14.389	0.194	0.194	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.034	0.016	13.483	0.374	0.374	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.050	0.026	10.287	0.432	0.432	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.020	0.002	9.977	0.879	0.879	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.064	-0.038	11.077	0.527	0.527	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.042	-0.014	9.789	0.653	0.653	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.037	0.026	7.008	1.934	1.934	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.032	0.010	5.966	-1.180	-1.180	0.000	0.000	0.000	0.000
32	A	33	ARG	1	1.010	0.996	7.873	-1.047	-1.047	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.851	-0.929	9.393	-3.163	-3.163	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.870	0.932	5.887	3.739	3.739	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.021	0.013	8.909	0.090	0.090	0.000	0.000	0.000	0.000
36	A	37	TYR	0	0.075	0.044	10.145	0.117	0.117	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.073	-0.050	14.118	0.239	0.239	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.004	0.025	17.584	-0.071	-0.071	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.770	-0.859	20.529	-0.233	-0.233	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.065	-0.036	23.300	-0.065	-0.065	0.000	0.000	0.000	0.000
41	A	42	TRP	0	0.040	0.013	27.026	0.054	0.054	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.738	-0.811	30.411	-0.191	-0.191	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.949	0.964	31.267	0.164	0.164	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.028	-0.046	33.336	0.030	0.030	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.003	0.001	30.154	0.016	0.016	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.018	-0.018	30.255	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.031	-0.005	28.913	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	49	TYR	0	0.007	0.006	28.993	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.016	-0.008	30.776	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	51	ASN	0	0.006	-0.012	26.200	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.009	0.011	24.953	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.022	-0.002	24.315	-0.093	-0.093	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.029	-0.002	23.728	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.008	-0.005	18.671	-0.082	-0.082	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.033	-0.043	19.885	-0.150	-0.150	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.972	0.982	20.207	0.730	0.730	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.018	-0.010	16.049	-0.115	-0.115	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.011	-0.006	14.859	-0.181	-0.181	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.016	-0.008	15.378	-0.205	-0.205	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.878	0.932	16.441	1.278	1.278	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.005	0.003	11.529	-0.194	-0.194	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.046	0.002	11.564	-0.645	-0.645	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.851	-0.919	12.677	-2.464	-2.464	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.900	-0.940	13.917	-1.933	-1.933	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.085	-0.069	8.245	-0.570	-0.570	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.015	0.026	9.119	-0.985	-0.985	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.060	-0.028	7.845	-0.249	-0.249	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.929	0.955	8.896	5.123	5.123	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.828	0.908	9.653	2.563	2.563	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.021	0.013	9.512	-0.976	-0.976	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.768	-0.867	8.742	-0.929	-0.929	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.017	-0.017	11.685	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.006	0.001	14.084	0.274	0.274	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.008	-0.002	16.756	-0.090	-0.090	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.011	-0.014	20.405	0.050	0.050	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.010	0.004	23.604	-0.097	-0.097	0.000	0.000	0.000	0.000
77	A	78	MET	0	0.014	0.005	26.585	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.078	0.052	23.933	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.007	0.005	22.836	-0.070	-0.070	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.014	0.012	23.905	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	82	ASN	0	0.007	-0.008	24.729	-0.046	-0.046	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.012	-0.018	19.445	-0.099	-0.099	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.024	-0.010	22.192	-0.072	-0.072	0.000	0.000	0.000	0.000
84	A	85	TYR	0	0.007	0.001	23.963	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	86	TYR	0	0.035	0.026	17.548	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.042	-0.018	18.915	-0.064	-0.064	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.905	0.966	22.511	0.273	0.273	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.048	-0.040	26.237	0.030	0.030	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.019	0.011	24.792	0.005	0.005	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.770	-0.844	21.551	-1.106	-1.106	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.047	0.007	19.378	-0.130	-0.130	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.006	0.003	18.627	-0.083	-0.083	0.000	0.000	0.000	0.000
93	A	94	ASN	0	0.000	0.003	17.478	0.011	0.011	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.879	0.925	14.949	1.250	1.250	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.005	0.001	13.689	-0.263	-0.263	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.021	0.004	10.185	0.024	0.024	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.020	-0.025	8.591	0.553	0.553	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.014	0.004	12.570	-0.208	-0.208	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.020	-0.008	14.134	0.203	0.203	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.025	-0.006	16.963	-0.102	-0.102	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.012	-0.010	18.950	0.108	0.108	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.072	0.017	22.728	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.016	0.017	25.036	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.023	0.010	25.846	0.020	0.020	0.000	0.000	0.000	0.000
105	A	106	ASN	0	0.012	-0.023	23.713	-0.078	-0.078	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.774	0.866	27.372	-0.146	-0.146	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.029	-0.003	30.652	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.083	-0.042	27.509	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.048	-0.037	26.063	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.054	0.037	28.705	0.029	0.029	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.820	0.918	23.768	0.051	0.051	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.022	0.014	21.513	-0.043	-0.043	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.018	0.017	22.548	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.025	0.008	20.661	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.061	0.037	19.741	-0.080	-0.080	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.031	-0.041	20.411	0.045	0.045	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.799	-0.888	15.301	-1.536	-1.536	0.000	0.000	0.000	0.000
118	A	119	PRO	0	-0.042	-0.018	18.876	0.100	0.100	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.031	-0.013	16.529	0.179	0.179	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.066	-0.032	12.780	0.132	0.132	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.821	0.907	16.228	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.008	0.011	15.485	0.044	0.044	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.011	0.006	12.113	0.154	0.154	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.014	-0.026	15.234	0.013	0.013	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.006	-0.003	15.754	0.203	0.203	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.082	-0.046	18.285	-0.080	-0.080	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.025	0.022	18.029	0.048	0.048	0.000	0.000	0.000	0.000
128	A	129	TYR	0	0.040	0.020	22.514	-0.076	-0.076	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.003	-0.022	26.247	0.062	0.062	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.017	-0.005	29.079	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.008	0.001	31.938	-0.032	-0.032	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.819	-0.904	29.588	0.284	0.284	0.000	0.000	0.000	0.000
133	A	134	MET	0	-0.027	-0.018	32.442	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.033	-0.009	32.657	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.043	-0.023	29.536	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	137	MET	0	0.053	0.034	31.644	0.039	0.039	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.032	-0.007	30.240	0.011	0.011	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.009	0.000	30.028	0.017	0.017	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.001	0.001	31.143	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	141	SER	0	0.017	0.003	26.184	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.907	0.977	25.878	-0.347	-0.347	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.012	0.018	22.812	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.808	-0.894	25.372	0.157	0.157	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.047	0.021	24.255	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.008	0.003	20.896	0.014	0.014	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.812	0.900	16.233	-1.508	-1.508	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.067	-0.041	20.668	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.007	-0.002	20.715	0.017	0.017	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.025	-0.014	23.899	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.001	0.000	23.712	0.051	0.051	0.000	0.000	0.000	0.000
151	A	152	HIS	0	0.067	0.035	26.930	-0.097	-0.097	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.030	0.018	29.427	0.043	0.043	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.025	0.008	26.274	0.010	0.010	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.080	0.055	29.548	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	156	HIS	0	-0.011	-0.026	28.939	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.045	0.017	27.528	0.013	0.013	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.029	0.018	26.499	0.025	0.025	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.028	-0.019	23.908	0.091	0.091	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.026	-0.013	21.674	0.101	0.101	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.052	-0.025	21.587	0.076	0.076	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.049	0.036	22.372	0.038	0.038	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.030	0.009	20.184	0.072	0.072	0.000	0.000	0.000	0.000
163	A	164	GLN	0	0.031	0.020	19.319	0.200	0.200	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.023	0.015	19.367	0.121	0.121	0.000	0.000	0.000	0.000
165	A	166	ASN	0	0.033	0.006	16.697	0.011	0.011	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.019	-0.010	15.019	0.375	0.375	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.016	0.005	14.593	0.280	0.280	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.011	-0.005	13.153	-0.031	-0.031	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.868	0.935	9.211	-5.590	-5.590	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.825	-0.895	10.115	2.890	2.890	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.011	0.002	11.322	0.088	0.088	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.046	-0.036	8.934	-0.388	-0.388	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.031	-0.024	6.235	2.258	2.258	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.031	0.029	7.822	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	176	GLY	0	-0.002	0.005	10.077	-0.235	-0.235	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.021	-0.015	13.087	-0.158	-0.158	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.003	-0.021	15.176	-0.076	-0.076	0.000	0.000	0.000	0.000
178	A	179	ASN	0	-0.006	-0.023	17.871	-0.053	-0.053	0.000	0.000	0.000	0.000
179	A	180	THR	-1	-0.814	-0.874	20.075	0.016	0.016	0.000	0.000	0.000	0.000

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