FMO DATABASE

FMODB ID: ZZQ4N

Calculation Name: 6AIE-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6AIE

Chain ID: A

ChEMBL ID:

UniProt ID: I6XFS7

Base Structure: X-ray

Registration Date: 2025-10-06

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	185
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1874597.387261
FMO2-HF: Nuclear repulsion	1807287.374962
FMO2-HF: Total energy	-67310.012299
FMO2-MP2: Total energy	-67510.09423

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:SER)

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

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.
-51.119	-42.271	2.467	-5.498	-5.818	-0.035

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / 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	THR	-1	-0.683	-0.788	3.395	-46.050	-43.193	0.021	-1.501	-1.377	-0.008
17	A	16	VAL	0	0.018	0.001	2.633	5.842	7.684	1.062	-1.042	-1.862	0.005
18	A	17	PRO	0	0.020	0.010	2.404	-28.599	-25.717	1.343	-2.419	-1.806	-0.031
19	A	18	PRO	0	-0.060	-0.053	3.538	-10.312	-9.830	0.002	-0.309	-0.176	-0.002
20	A	19	ARG	1	0.935	0.971	3.376	46.368	47.122	0.040	-0.225	-0.570	0.001
21	A	20	GLY	0	0.087	0.070	5.456	3.306	3.337	-0.001	-0.002	-0.027	0.000
4	A	3	ARG	1	0.809	0.882	5.825	27.061	27.061	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.044	0.046	9.709	0.557	0.557	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.037	-0.023	12.090	0.338	0.338	0.000	0.000	0.000	0.000
7	A	6	GLY	0	0.006	-0.006	15.056	0.818	0.818	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.020	0.019	18.339	-0.499	-0.499	0.000	0.000	0.000	0.000
9	A	8	VAL	0	-0.010	-0.008	20.558	-0.283	-0.283	0.000	0.000	0.000	0.000
10	A	9	ALA	0	-0.048	-0.024	16.544	-0.084	-0.084	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.045	0.036	16.014	-1.402	-1.402	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.004	-0.001	14.418	0.421	0.421	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.824	0.913	13.350	17.050	17.050	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.906	0.949	6.739	33.086	33.086	0.000	0.000	0.000	0.000
15	A	14	ILE	0	0.026	0.025	7.777	1.613	1.613	0.000	0.000	0.000	0.000
16	A	15	ALA	0	-0.027	-0.036	4.805	-5.916	-5.916	0.000	0.000	0.000	0.000
22	A	21	THR	0	-0.029	-0.031	7.997	-1.099	-1.099	0.000	0.000	0.000	0.000
23	A	22	ARG	0	0.014	0.015	10.669	1.322	1.322	0.000	0.000	0.000	0.000
24	A	23	PRO	0	-0.019	-0.011	9.763	-2.009	-2.009	0.000	0.000	0.000	0.000
25	A	24	THR	-1	-0.859	-0.916	8.393	-28.527	-28.527	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.118	-0.054	7.285	0.343	0.343	0.000	0.000	0.000	0.000
27	A	26	ASP	0	-0.004	-0.049	7.589	2.756	2.756	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.944	0.989	10.958	18.502	18.502	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.009	0.026	13.095	1.667	1.667	0.000	0.000	0.000	0.000
30	A	29	ARG	0	0.022	0.007	9.049	0.529	0.529	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.953	-0.988	14.290	-15.587	-15.587	0.000	0.000	0.000	0.000
32	A	31	SER	0	-0.030	-0.024	16.538	1.211	1.211	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.016	0.001	16.439	0.915	0.915	0.000	0.000	0.000	0.000
34	A	33	PHE	0	0.049	0.007	16.146	0.819	0.819	0.000	0.000	0.000	0.000
35	A	34	ASN	0	-0.021	0.011	19.962	0.638	0.638	0.000	0.000	0.000	0.000
36	A	35	ILE	0	-0.056	-0.024	21.880	0.742	0.742	0.000	0.000	0.000	0.000
37	A	36	VAL	0	-0.002	-0.004	22.197	0.541	0.541	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.035	-0.048	22.946	0.442	0.442	0.000	0.000	0.000	0.000
39	A	38	ALA	0	-0.027	0.007	25.413	0.397	0.397	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.799	0.901	27.625	10.397	10.397	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.773	0.857	27.484	10.311	10.311	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.792	-0.865	27.745	-10.896	-10.896	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.012	-0.014	21.945	-0.122	-0.122	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.070	-0.047	26.385	-0.253	-0.253	0.000	0.000	0.000	0.000
45	A	44	GLY	0	-0.038	-0.017	28.152	0.381	0.381	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.039	-0.007	26.788	0.140	0.140	0.000	0.000	0.000	0.000
47	A	46	ALA	0	-0.005	0.005	26.640	-0.399	-0.399	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.016	-0.014	20.846	0.026	0.026	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.008	0.002	22.530	-0.049	-0.049	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.805	-0.919	15.568	-19.819	-19.819	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.008	-0.018	18.489	-0.152	-0.152	0.000	0.000	0.000	0.000
52	A	51	TYR	0	0.028	-0.005	15.590	-0.077	-0.077	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.037	0.041	13.930	-1.282	-1.282	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.074	0.032	10.217	-1.676	-1.676	0.000	0.000	0.000	0.000
55	A	54	SER	0	-0.022	-0.029	6.954	-0.692	-0.692	0.000	0.000	0.000	0.000
56	A	55	GLY	0	-0.005	0.003	8.763	0.170	0.170	0.000	0.000	0.000	0.000
57	A	56	ALA	0	0.007	-0.003	9.108	1.460	1.460	0.000	0.000	0.000	0.000
58	A	57	LEU	0	0.060	0.032	11.250	1.288	1.288	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.067	0.012	14.463	1.096	1.096	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.048	-0.031	12.449	0.819	0.819	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.715	-0.818	14.318	-18.491	-18.491	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.011	-0.005	16.042	1.030	1.030	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.017	-0.007	18.760	0.607	0.607	0.000	0.000	0.000	0.000
64	A	63	SER	0	-0.046	-0.038	17.478	0.757	0.757	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.785	0.875	17.541	16.343	16.343	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.021	0.025	21.882	0.557	0.557	0.000	0.000	0.000	0.000
67	A	66	ALA	0	0.007	0.021	22.662	0.533	0.533	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.018	-0.005	24.562	-0.236	-0.236	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.047	-0.036	24.710	0.044	0.044	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.001	0.007	18.829	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.034	-0.002	21.325	-0.259	-0.259	0.000	0.000	0.000	0.000
72	A	71	PHE	0	0.014	0.001	15.587	-0.215	-0.215	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.009	-0.005	18.227	0.466	0.466	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.752	-0.866	12.875	-22.349	-22.349	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.036	-0.016	15.932	1.067	1.067	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.783	-0.885	11.553	-24.799	-24.799	0.000	0.000	0.000	0.000
77	A	76	GLN	0	-0.001	-0.022	13.669	-0.129	-0.129	0.000	0.000	0.000	0.000
78	A	77	ARG	1	0.876	0.930	9.294	25.150	25.150	0.000	0.000	0.000	0.000
79	A	78	SER	0	-0.009	-0.016	9.177	-2.961	-2.961	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.030	0.014	10.216	-0.303	-0.303	0.000	0.000	0.000	0.000
81	A	80	ALA	0	-0.004	0.000	11.288	0.397	0.397	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.046	-0.021	6.343	-0.550	-0.550	0.000	0.000	0.000	0.000
83	A	82	ILE	0	0.018	0.011	9.167	0.400	0.400	0.000	0.000	0.000	0.000
84	A	83	ALA	0	0.007	0.002	12.018	0.918	0.918	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.924	0.959	8.397	31.916	31.916	0.000	0.000	0.000	0.000
86	A	85	ASN	0	-0.019	-0.023	7.980	-0.964	-0.964	0.000	0.000	0.000	0.000
87	A	86	ILE	0	0.036	0.024	11.846	0.963	0.963	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.956	-0.973	14.944	-17.831	-17.831	0.000	0.000	0.000	0.000
89	A	88	ALA	0	-0.077	-0.033	12.509	0.557	0.557	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.029	-0.022	13.601	0.616	0.616	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.025	0.028	16.542	0.949	0.949	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.039	-0.008	18.673	0.808	0.808	0.000	0.000	0.000	0.000
93	A	92	SER	0	0.038	0.013	21.221	-0.093	-0.093	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.034	0.011	23.200	-0.239	-0.239	0.000	0.000	0.000	0.000
95	A	94	ALA	0	0.011	0.018	19.028	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	95	THR	0	-0.039	-0.025	20.907	0.679	0.679	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.018	0.008	15.576	-0.341	-0.341	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.966	0.987	19.320	12.648	12.648	0.000	0.000	0.000	0.000
99	A	98	ARG	1	0.920	0.968	17.142	15.644	15.644	0.000	0.000	0.000	0.000
100	A	99	GLY	0	-0.016	-0.023	19.315	0.815	0.815	0.000	0.000	0.000	0.000
101	A	100	ALA	0	0.016	0.004	20.078	-0.653	-0.653	0.000	0.000	0.000	0.000
102	A	101	VAL	0	0.042	0.022	18.289	0.678	0.678	0.000	0.000	0.000	0.000
103	A	102	ALA	0	0.075	0.040	21.537	0.432	0.432	0.000	0.000	0.000	0.000
104	A	103	ALA	0	-0.004	-0.001	24.736	0.493	0.493	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.063	-0.034	22.874	0.417	0.417	0.000	0.000	0.000	0.000
106	A	105	VAL	0	0.038	0.020	24.282	0.346	0.346	0.000	0.000	0.000	0.000
107	A	106	ALA	0	0.011	0.008	26.936	0.440	0.440	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.053	-0.032	29.352	0.371	0.371	0.000	0.000	0.000	0.000
109	A	108	GLY	0	0.012	0.021	30.059	0.291	0.291	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.051	-0.019	29.647	-0.186	-0.186	0.000	0.000	0.000	0.000
111	A	110	THR	0	-0.004	-0.004	31.753	0.158	0.158	0.000	0.000	0.000	0.000
112	A	111	SER	0	-0.068	-0.031	30.794	0.237	0.237	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.006	0.018	30.399	-0.394	-0.394	0.000	0.000	0.000	0.000
114	A	113	VAL	0	-0.056	-0.028	25.690	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	114	ASP	-1	-0.787	-0.877	27.926	-10.131	-10.131	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.033	-0.009	21.639	0.070	0.070	0.000	0.000	0.000	0.000
117	A	116	VAL	0	0.001	-0.003	22.709	-0.311	-0.311	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.016	-0.009	17.808	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.028	0.003	17.822	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.865	-0.933	12.201	-21.535	-21.535	0.000	0.000	0.000	0.000
121	A	120	PRO	0	-0.035	-0.013	14.883	-0.712	-0.712	0.000	0.000	0.000	0.000
122	A	121	PRO	0	-0.029	-0.018	14.590	-0.274	-0.274	0.000	0.000	0.000	0.000
123	A	122	TYR	-1	-0.927	-0.963	15.253	-15.275	-15.275	0.000	0.000	0.000	0.000
124	A	123	ASN	0	-0.033	-0.012	17.051	0.120	0.120	0.000	0.000	0.000	0.000
125	A	124	VAL	0	-0.028	0.001	19.282	0.486	0.486	0.000	0.000	0.000	0.000
126	A	125	ASP	-1	-0.817	-0.897	21.575	-12.420	-12.420	0.000	0.000	0.000	0.000
127	A	126	SER	0	-0.026	-0.048	24.463	-0.114	-0.114	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.025	0.019	25.450	0.128	0.128	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.891	-0.944	25.219	-11.411	-11.411	0.000	0.000	0.000	0.000
130	A	129	VAL	0	-0.048	-0.033	22.109	-0.098	-0.098	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.784	-0.887	25.017	-10.732	-10.732	0.000	0.000	0.000	0.000
132	A	131	ALA	0	-0.001	-0.003	28.530	0.290	0.290	0.000	0.000	0.000	0.000
133	A	132	ILE	0	-0.039	-0.017	24.012	0.094	0.094	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.018	-0.014	25.275	0.080	0.080	0.000	0.000	0.000	0.000
135	A	134	ALA	0	0.008	0.012	28.355	0.230	0.230	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.003	0.009	29.400	0.145	0.145	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.050	-0.036	24.989	0.041	0.041	0.000	0.000	0.000	0.000
138	A	137	GLY	0	0.011	0.024	29.574	0.083	0.083	0.000	0.000	0.000	0.000
139	A	138	THR	0	-0.011	-0.023	32.862	0.236	0.236	0.000	0.000	0.000	0.000
140	A	139	ASN	0	-0.075	-0.023	31.703	0.419	0.419	0.000	0.000	0.000	0.000
141	A	140	GLY	0	0.040	0.012	32.648	-0.190	-0.190	0.000	0.000	0.000	0.000
142	A	141	TRP	0	-0.054	-0.037	26.642	-0.292	-0.292	0.000	0.000	0.000	0.000
143	A	142	THR	0	-0.087	-0.049	28.963	-0.232	-0.232	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.893	0.938	31.435	10.018	10.018	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.881	-0.942	33.640	-8.470	-8.470	0.000	0.000	0.000	0.000
146	A	145	GLY	0	0.006	0.010	33.831	-0.059	-0.059	0.000	0.000	0.000	0.000
147	A	146	THR	0	-0.046	-0.025	28.278	-0.124	-0.124	0.000	0.000	0.000	0.000
148	A	147	VAL	0	-0.028	-0.011	25.164	0.110	0.110	0.000	0.000	0.000	0.000
149	A	148	ALA	0	-0.002	0.003	24.694	-0.307	-0.307	0.000	0.000	0.000	0.000
150	A	149	VAL	0	-0.038	-0.033	19.609	0.257	0.257	0.000	0.000	0.000	0.000
151	A	150	VAL	0	-0.018	-0.007	19.814	-0.459	-0.459	0.000	0.000	0.000	0.000
152	A	151	GLU	0	-0.008	-0.018	12.241	0.627	0.627	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.801	0.813	17.586	14.849	14.849	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.077	0.042	16.804	-0.409	-0.409	0.000	0.000	0.000	0.000
155	A	154	THR	0	-0.103	-0.078	18.188	0.609	0.609	0.000	0.000	0.000	0.000
156	A	155	THR	-1	-0.780	-0.890	20.193	-13.893	-13.893	0.000	0.000	0.000	0.000
157	A	156	CYS	-1	-0.780	-0.777	20.265	-14.277	-14.277	0.000	0.000	0.000	0.000
158	A	157	ALA	0	0.003	0.006	22.735	0.339	0.339	0.000	0.000	0.000	0.000
159	A	158	PRO	0	-0.063	-0.036	25.244	-0.323	-0.323	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.000	0.010	23.156	0.135	0.135	0.000	0.000	0.000	0.000
161	A	160	THR	0	-0.078	-0.049	27.370	0.455	0.455	0.000	0.000	0.000	0.000
162	A	161	TRP	0	-0.050	-0.052	25.063	0.112	0.112	0.000	0.000	0.000	0.000
163	A	162	PRO	0	0.007	0.018	31.006	0.345	0.345	0.000	0.000	0.000	0.000
164	A	163	GLU	-1	-0.820	-0.925	34.024	-9.172	-9.172	0.000	0.000	0.000	0.000
165	A	164	GLY	0	0.004	0.011	36.612	0.138	0.138	0.000	0.000	0.000	0.000
166	A	165	TRP	0	-0.005	0.002	28.889	-0.158	-0.158	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.916	0.960	33.369	8.496	8.496	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.945	0.977	28.751	9.898	9.898	0.000	0.000	0.000	0.000
169	A	168	TRP	0	-0.049	-0.047	25.944	0.166	0.166	0.000	0.000	0.000	0.000
170	A	169	PRO	0	-0.028	-0.027	28.616	-0.077	-0.077	0.000	0.000	0.000	0.000
171	A	170	GLN	0	0.048	0.042	25.017	-0.172	-0.172	0.000	0.000	0.000	0.000
172	A	171	ARG	1	0.865	0.925	21.936	11.840	11.840	0.000	0.000	0.000	0.000
173	A	172	VAL	0	0.023	0.010	20.756	-0.185	-0.185	0.000	0.000	0.000	0.000
174	A	173	TYR	0	-0.019	-0.015	16.904	0.492	0.492	0.000	0.000	0.000	0.000
175	A	174	GLY	0	-0.008	-0.001	17.040	-0.817	-0.817	0.000	0.000	0.000	0.000
176	A	175	ASP	-1	-0.873	-0.941	15.464	-17.000	-17.000	0.000	0.000	0.000	0.000
177	A	176	THR	0	0.021	0.022	14.498	-0.410	-0.410	0.000	0.000	0.000	0.000
178	A	177	ARG	1	0.826	0.902	16.905	13.449	13.449	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.017	-0.007	16.766	-0.523	-0.523	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.814	-0.909	20.446	-10.837	-10.837	0.000	0.000	0.000	0.000
181	A	180	LEU	0	-0.010	-0.011	22.481	-0.378	-0.378	0.000	0.000	0.000	0.000
182	A	181	ALA	0	0.008	0.007	25.190	0.462	0.462	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.808	-0.863	27.995	-9.853	-9.853	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.842	0.924	30.727	9.378	9.378	0.000	0.000	0.000	0.000
185	A	184	LEU	-1	-0.911	-0.949	33.254	-8.325	-8.325	0.000	0.000	0.000	0.000

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