FMO DATABASE

FMODB ID: GVQZ1

Calculation Name: 1MR3-F-Xray547

Preferred Name:

Target Type:

Ligand 3-letter code: G3D | GOL | PDO | EDO | MG | EOH

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MR3

Chain ID: F

ChEMBL ID:

UniProt ID: P19146

Base Structure: X-ray

Registration Date: 2025-10-05

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	177
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1973391.893052
FMO2-HF: Nuclear repulsion	1902533.530909
FMO2-HF: Total energy	-70858.362144
FMO2-MP2: Total energy	-71065.099122

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:5:ALA)

Summations of interaction energy for fragment #1(A:5: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.
-46.879	-45.103	11.6	-7.584	-5.79	-0.085

Interaction energy analysis for fragmet #1(A:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.800 / q_NPA : 0.889

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	7	LYS	1	0.999	0.998	3.887	38.689	40.236	-0.016	-0.743	-0.788	-0.001
4	A	8	LEU	0	-0.001	0.004	5.089	-5.198	-5.154	-0.001	-0.002	-0.040	0.000
34	A	38	LYS	1	0.929	0.975	2.481	33.897	34.948	0.408	-0.559	-0.899	-0.002
35	A	39	LEU	0	-0.006	0.002	1.739	-49.696	-50.798	11.210	-6.248	-3.860	-0.082
36	A	40	GLY	0	0.007	-0.005	3.821	-4.204	-3.968	-0.001	-0.032	-0.203	0.000
5	A	9	PHE	0	0.066	0.025	5.481	2.983	2.983	0.000	0.000	0.000	0.000
6	A	10	SER	0	-0.026	-0.018	6.730	2.540	2.540	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.072	-0.027	8.232	2.513	2.513	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.038	0.039	10.994	0.944	0.944	0.000	0.000	0.000	0.000
9	A	13	PHE	0	0.062	0.019	8.576	0.569	0.569	0.000	0.000	0.000	0.000
10	A	14	GLY	0	0.003	0.012	11.788	1.394	1.394	0.000	0.000	0.000	0.000
11	A	15	ASN	0	-0.086	-0.049	11.732	-2.733	-2.733	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.888	0.959	14.303	17.497	17.497	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.897	-0.958	14.861	-17.349	-17.349	0.000	0.000	0.000	0.000
14	A	18	MET	0	0.013	0.032	14.666	0.451	0.451	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.800	0.887	15.370	13.363	13.363	0.000	0.000	0.000	0.000
16	A	20	ILE	0	0.005	0.001	13.418	1.001	1.001	0.000	0.000	0.000	0.000
17	A	21	LEU	0	0.005	0.014	16.927	-0.482	-0.482	0.000	0.000	0.000	0.000
18	A	22	MET	0	-0.032	-0.007	13.597	0.274	0.274	0.000	0.000	0.000	0.000
19	A	23	VAL	0	0.030	0.003	18.106	0.000	0.000	0.000	0.000	0.000	0.000
20	A	24	GLY	0	0.063	0.029	21.306	-0.274	-0.274	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.011	0.010	23.672	-0.198	-0.198	0.000	0.000	0.000	0.000
22	A	26	ASP	-1	-0.795	-0.869	23.464	-12.284	-12.284	0.000	0.000	0.000	0.000
23	A	27	GLY	0	0.023	0.007	23.180	0.257	0.257	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.008	0.003	22.081	-0.265	-0.265	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.035	0.014	18.730	-0.349	-0.349	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.763	0.862	16.552	13.620	13.620	0.000	0.000	0.000	0.000
27	A	31	THR	0	0.031	-0.008	14.644	-1.059	-1.059	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.030	-0.018	12.987	-1.421	-1.421	0.000	0.000	0.000	0.000
29	A	33	VAL	0	0.026	0.011	12.122	-1.966	-1.966	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.016	0.006	10.135	-3.069	-3.069	0.000	0.000	0.000	0.000
31	A	35	TYR	0	0.019	0.001	8.286	-4.864	-4.864	0.000	0.000	0.000	0.000
32	A	36	LYS	1	0.778	0.896	7.303	21.883	21.883	0.000	0.000	0.000	0.000
33	A	37	LEU	0	0.016	0.006	6.985	-3.623	-3.623	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.949	-0.963	5.572	-26.235	-26.235	0.000	0.000	0.000	0.000
38	A	42	VAL	0	-0.029	-0.014	8.284	0.577	0.577	0.000	0.000	0.000	0.000
39	A	43	ILE	0	0.011	0.015	10.896	1.753	1.753	0.000	0.000	0.000	0.000
40	A	44	THR	0	0.007	0.003	13.998	0.852	0.852	0.000	0.000	0.000	0.000
41	A	45	THR	0	-0.031	-0.020	17.148	0.592	0.592	0.000	0.000	0.000	0.000
42	A	46	ILE	0	0.022	0.003	20.336	0.142	0.142	0.000	0.000	0.000	0.000
43	A	47	PRO	0	-0.015	0.011	22.903	0.496	0.496	0.000	0.000	0.000	0.000
44	A	48	THR	0	-0.041	-0.038	25.780	0.661	0.661	0.000	0.000	0.000	0.000
45	A	49	ILE	0	0.035	0.025	27.835	-0.323	-0.323	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.015	0.005	28.319	0.270	0.270	0.000	0.000	0.000	0.000
47	A	51	PHE	0	-0.045	-0.021	24.721	-0.129	-0.129	0.000	0.000	0.000	0.000
48	A	52	ASN	0	0.019	-0.002	21.780	0.058	0.058	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.022	-0.009	18.903	0.056	0.056	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.801	-0.875	14.897	-20.324	-20.324	0.000	0.000	0.000	0.000
51	A	55	THR	0	-0.033	-0.035	13.828	0.730	0.730	0.000	0.000	0.000	0.000
52	A	56	VAL	0	-0.012	0.010	7.664	-1.286	-1.286	0.000	0.000	0.000	0.000
53	A	57	GLN	0	0.016	0.003	9.794	1.947	1.947	0.000	0.000	0.000	0.000
54	A	58	TYR	0	-0.010	-0.021	4.823	-3.453	-3.453	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.923	0.971	7.986	34.285	34.285	0.000	0.000	0.000	0.000
56	A	60	ASN	0	0.027	0.026	10.647	0.300	0.300	0.000	0.000	0.000	0.000
57	A	61	ILE	0	-0.002	0.013	10.180	1.349	1.349	0.000	0.000	0.000	0.000
58	A	62	SER	0	0.011	0.004	11.356	-1.320	-1.320	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.009	0.005	9.820	0.879	0.879	0.000	0.000	0.000	0.000
60	A	64	THR	0	0.002	-0.001	13.746	-0.144	-0.144	0.000	0.000	0.000	0.000
61	A	65	VAL	0	0.001	-0.004	15.215	0.313	0.313	0.000	0.000	0.000	0.000
62	A	66	TRP	0	-0.007	-0.004	18.025	0.005	0.005	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.844	-0.903	21.363	-14.273	-14.273	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.043	-0.017	23.890	0.330	0.330	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.079	0.020	26.890	-0.151	-0.151	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.032	0.008	30.146	0.172	0.172	0.000	0.000	0.000	0.000
67	A	71	GLN	0	-0.022	-0.012	33.737	0.141	0.141	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.850	-0.911	29.591	-10.697	-10.697	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.876	0.929	32.859	8.547	8.547	0.000	0.000	0.000	0.000
70	A	74	ILE	0	0.048	0.039	30.635	-0.065	-0.065	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.896	0.949	30.598	9.666	9.666	0.000	0.000	0.000	0.000
72	A	76	SER	0	0.062	0.010	31.045	-0.222	-0.222	0.000	0.000	0.000	0.000
73	A	77	LEU	0	0.022	0.019	25.700	-0.070	-0.070	0.000	0.000	0.000	0.000
74	A	78	TRP	0	0.015	0.012	26.536	-0.323	-0.323	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.858	0.877	26.780	9.179	9.179	0.000	0.000	0.000	0.000
76	A	80	HIS	0	-0.004	0.006	25.777	0.299	0.299	0.000	0.000	0.000	0.000
77	A	81	TYR	0	0.045	0.012	21.169	-0.303	-0.303	0.000	0.000	0.000	0.000
78	A	82	TYR	0	-0.038	-0.021	23.667	-0.196	-0.196	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.918	0.969	25.598	10.341	10.341	0.000	0.000	0.000	0.000
80	A	84	ASN	0	-0.031	0.001	20.688	0.196	0.196	0.000	0.000	0.000	0.000
81	A	85	THR	0	-0.050	-0.026	20.950	-0.862	-0.862	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.729	-0.851	19.802	-15.007	-15.007	0.000	0.000	0.000	0.000
83	A	87	GLY	0	-0.006	-0.015	20.008	0.370	0.370	0.000	0.000	0.000	0.000
84	A	88	VAL	0	-0.015	0.001	19.758	-0.580	-0.580	0.000	0.000	0.000	0.000
85	A	89	ILE	0	-0.026	-0.009	15.422	-0.086	-0.086	0.000	0.000	0.000	0.000
86	A	90	PHE	0	0.035	0.004	19.647	0.124	0.124	0.000	0.000	0.000	0.000
87	A	91	VAL	0	-0.039	-0.023	17.997	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	92	ILE	0	-0.014	-0.015	21.262	0.574	0.574	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.779	-0.878	23.328	-12.961	-12.961	0.000	0.000	0.000	0.000
90	A	94	SER	0	-0.010	-0.024	24.397	0.535	0.535	0.000	0.000	0.000	0.000
91	A	95	ASN	0	0.000	-0.012	26.785	0.703	0.703	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.801	-0.862	28.369	-9.883	-9.883	0.000	0.000	0.000	0.000
93	A	97	ARG	1	0.814	0.863	30.230	9.776	9.776	0.000	0.000	0.000	0.000
94	A	98	SER	0	-0.109	-0.059	33.181	0.308	0.308	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.809	0.851	28.550	10.980	10.980	0.000	0.000	0.000	0.000
96	A	100	ILE	0	0.015	0.011	29.475	-0.142	-0.142	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.005	-0.001	31.750	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.747	-0.845	31.451	-10.098	-10.098	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.007	-0.004	28.067	-0.141	-0.141	0.000	0.000	0.000	0.000
100	A	104	ARG	1	0.905	0.960	29.745	8.757	8.757	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.917	-0.962	32.148	-8.897	-8.897	0.000	0.000	0.000	0.000
102	A	106	VAL	0	-0.006	-0.002	28.012	0.021	0.021	0.000	0.000	0.000	0.000
103	A	107	MET	0	-0.026	0.004	27.239	-0.213	-0.213	0.000	0.000	0.000	0.000
104	A	108	GLN	0	-0.013	-0.022	29.350	0.117	0.117	0.000	0.000	0.000	0.000
105	A	109	ARG	1	0.823	0.926	32.116	9.716	9.716	0.000	0.000	0.000	0.000
106	A	110	MET	0	-0.020	-0.008	24.878	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	111	LEU	0	-0.009	-0.006	28.943	-0.084	-0.084	0.000	0.000	0.000	0.000
108	A	112	ASN	0	-0.049	-0.030	30.970	0.287	0.287	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.800	-0.846	30.385	-9.592	-9.592	0.000	0.000	0.000	0.000
110	A	114	ASP	-1	-0.843	-0.933	31.631	-9.472	-9.472	0.000	0.000	0.000	0.000
111	A	115	GLU	-1	-0.861	-0.940	29.611	-10.259	-10.259	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.005	0.007	25.300	-0.466	-0.466	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.833	0.931	28.206	9.381	9.381	0.000	0.000	0.000	0.000
114	A	118	ASN	0	-0.003	-0.008	28.065	0.297	0.297	0.000	0.000	0.000	0.000
115	A	119	ALA	0	-0.020	0.021	23.729	-0.225	-0.225	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.028	-0.003	21.814	0.458	0.458	0.000	0.000	0.000	0.000
117	A	121	TRP	0	0.023	-0.015	22.874	-0.536	-0.536	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.028	0.007	17.250	0.277	0.277	0.000	0.000	0.000	0.000
119	A	123	VAL	0	-0.004	-0.008	21.116	-0.270	-0.270	0.000	0.000	0.000	0.000
120	A	124	PHE	0	0.023	0.000	14.812	-0.296	-0.296	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.026	0.016	20.626	0.346	0.346	0.000	0.000	0.000	0.000
122	A	126	ASN	0	0.026	0.007	18.387	-0.754	-0.754	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.807	0.899	20.701	14.354	14.354	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.058	-0.049	22.209	0.764	0.764	0.000	0.000	0.000	0.000
125	A	129	ASP	-1	-0.844	-0.909	21.684	-14.481	-14.481	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.023	-0.002	23.833	0.350	0.350	0.000	0.000	0.000	0.000
127	A	131	PRO	0	-0.003	0.001	26.801	0.138	0.138	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.837	-0.916	29.955	-10.494	-10.494	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.005	0.020	27.952	0.269	0.269	0.000	0.000	0.000	0.000
130	A	134	MET	0	-0.085	-0.031	29.549	0.489	0.489	0.000	0.000	0.000	0.000
131	A	135	SER	0	0.066	0.014	28.790	-0.464	-0.464	0.000	0.000	0.000	0.000
132	A	136	ALA	0	0.065	0.013	26.093	0.098	0.098	0.000	0.000	0.000	0.000
133	A	137	ALA	0	-0.004	0.017	28.021	0.075	0.075	0.000	0.000	0.000	0.000
134	A	138	GLU	-1	-0.824	-0.904	31.536	-9.406	-9.406	0.000	0.000	0.000	0.000
135	A	139	ILE	0	0.001	0.002	26.644	0.171	0.171	0.000	0.000	0.000	0.000
136	A	140	THR	0	-0.012	-0.027	29.645	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.945	-0.961	30.854	-8.550	-8.550	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.898	0.949	32.706	9.268	9.268	0.000	0.000	0.000	0.000
139	A	143	LEU	0	0.016	-0.002	27.495	0.139	0.139	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.016	0.019	32.048	0.110	0.110	0.000	0.000	0.000	0.000
141	A	145	LEU	0	0.003	0.000	27.843	0.130	0.130	0.000	0.000	0.000	0.000
142	A	146	HIS	0	0.072	0.030	31.933	0.010	0.010	0.000	0.000	0.000	0.000
143	A	147	SER	0	-0.030	-0.005	34.702	0.358	0.358	0.000	0.000	0.000	0.000
144	A	148	ILE	0	-0.028	0.010	29.782	0.173	0.173	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.849	0.905	33.891	8.758	8.758	0.000	0.000	0.000	0.000
146	A	150	ASN	0	-0.022	-0.021	34.016	-0.128	-0.128	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.863	0.932	27.723	10.905	10.905	0.000	0.000	0.000	0.000
148	A	152	PRO	0	-0.001	-0.005	26.124	0.108	0.108	0.000	0.000	0.000	0.000
149	A	153	TRP	0	0.030	0.006	25.551	-0.442	-0.442	0.000	0.000	0.000	0.000
150	A	154	PHE	0	0.018	0.015	21.034	0.242	0.242	0.000	0.000	0.000	0.000
151	A	155	ILE	0	-0.036	-0.011	23.741	-0.179	-0.179	0.000	0.000	0.000	0.000
152	A	156	GLN	0	-0.023	-0.009	18.398	0.272	0.272	0.000	0.000	0.000	0.000
153	A	157	SER	0	0.014	0.008	21.537	0.188	0.188	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.013	-0.016	17.113	-0.511	-0.511	0.000	0.000	0.000	0.000
155	A	159	CYS	0	-0.031	0.006	17.610	0.536	0.536	0.000	0.000	0.000	0.000
156	A	160	ALA	0	-0.019	-0.011	14.656	-1.249	-1.249	0.000	0.000	0.000	0.000
157	A	161	THR	0	0.039	0.013	13.759	-1.740	-1.740	0.000	0.000	0.000	0.000
158	A	162	SER	0	0.011	-0.042	14.079	-1.733	-1.733	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.050	-0.039	12.355	-2.043	-2.043	0.000	0.000	0.000	0.000
160	A	164	GLU	-1	-0.850	-0.874	13.183	-17.844	-17.844	0.000	0.000	0.000	0.000
161	A	165	GLY	0	0.059	0.019	16.176	0.456	0.456	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.031	-0.024	11.545	-0.046	-0.046	0.000	0.000	0.000	0.000
163	A	167	TYR	0	-0.117	-0.069	10.588	-2.326	-2.326	0.000	0.000	0.000	0.000
164	A	168	GLU	-1	-0.809	-0.907	12.914	-19.979	-19.979	0.000	0.000	0.000	0.000
165	A	169	GLY	0	0.023	0.009	16.665	0.837	0.837	0.000	0.000	0.000	0.000
166	A	170	LEU	0	-0.008	-0.014	11.078	0.357	0.357	0.000	0.000	0.000	0.000
167	A	171	GLU	-1	-0.878	-0.926	14.789	-18.484	-18.484	0.000	0.000	0.000	0.000
168	A	172	TRP	0	-0.007	0.002	15.989	0.579	0.579	0.000	0.000	0.000	0.000
169	A	173	LEU	0	0.010	-0.003	15.524	0.560	0.560	0.000	0.000	0.000	0.000
170	A	174	SER	0	-0.017	-0.043	14.857	0.645	0.645	0.000	0.000	0.000	0.000
171	A	175	ASN	0	-0.035	-0.007	16.873	0.471	0.471	0.000	0.000	0.000	0.000
172	A	176	ASN	0	-0.078	-0.041	20.113	1.428	1.428	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.057	-0.017	17.891	0.604	0.604	0.000	0.000	0.000	0.000
174	A	178	LYS	1	0.939	0.977	21.392	11.256	11.256	0.000	0.000	0.000	0.000
175	A	179	ASN	0	-0.082	-0.070	19.643	-0.099	-0.099	0.000	0.000	0.000	0.000
176	A	180	GLN	0	-0.091	-0.048	23.422	0.788	0.788	0.000	0.000	0.000	0.000
177	A	181	SER	-1	-0.863	-0.911	24.234	-12.162	-12.162	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:5:ALA)