FMO DATABASE

FMODB ID: 461LN

Calculation Name: 6FL0-O-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6FL0

Chain ID: O

ChEMBL ID:

UniProt ID: Q6ASF4

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	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2080887.233718
FMO2-HF: Nuclear repulsion	2005707.461238
FMO2-HF: Total energy	-75179.77248
FMO2-MP2: Total energy	-75400.773383

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:11:ALA)

Summations of interaction energy for fragment #1(A:11: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.
-29.331	-24.282	5.688	-5.26	-5.477	-0.054

Interaction energy analysis for fragmet #1(A:11:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.838 / q_NPA : 0.914

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	13	LYS	1	0.985	0.990	3.405	28.826	30.031	0.036	-0.542	-0.700	0.000
5	A	15	GLU	-1	-0.782	-0.880	2.217	-80.429	-77.493	5.530	-4.327	-4.139	-0.051
6	A	16	THR	0	-0.075	-0.047	3.167	1.241	2.111	0.123	-0.382	-0.610	-0.003
7	A	17	ALA	0	0.010	0.009	4.556	4.401	4.439	-0.001	-0.009	-0.028	0.000
4	A	14	LEU	0	0.062	0.038	6.125	1.988	1.988	0.000	0.000	0.000	0.000
8	A	18	ALA	0	0.040	0.020	6.933	2.708	2.708	0.000	0.000	0.000	0.000
9	A	19	LYS	1	0.927	0.967	5.957	34.057	34.057	0.000	0.000	0.000	0.000
10	A	20	ASN	0	-0.020	-0.029	7.775	2.080	2.080	0.000	0.000	0.000	0.000
11	A	21	LEU	0	0.050	0.027	10.053	1.926	1.926	0.000	0.000	0.000	0.000
12	A	22	GLU	-1	-0.809	-0.881	11.188	-17.060	-17.060	0.000	0.000	0.000	0.000
13	A	23	ASN	0	-0.054	-0.042	10.619	2.137	2.137	0.000	0.000	0.000	0.000
14	A	24	GLN	0	-0.026	-0.004	13.869	1.129	1.129	0.000	0.000	0.000	0.000
15	A	25	ASN	0	0.038	0.010	15.694	1.459	1.459	0.000	0.000	0.000	0.000
16	A	26	LYS	1	0.924	0.969	13.258	20.227	20.227	0.000	0.000	0.000	0.000
17	A	27	GLN	0	0.017	0.009	17.822	1.257	1.257	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.791	-0.881	19.739	-13.976	-13.976	0.000	0.000	0.000	0.000
19	A	29	TYR	0	0.011	0.000	21.460	0.547	0.547	0.000	0.000	0.000	0.000
20	A	30	ILE	0	-0.028	-0.007	21.448	0.446	0.446	0.000	0.000	0.000	0.000
21	A	31	LYS	1	0.955	0.974	21.894	13.451	13.451	0.000	0.000	0.000	0.000
22	A	32	ILE	0	-0.026	-0.004	24.806	0.393	0.393	0.000	0.000	0.000	0.000
23	A	33	ASN	0	-0.022	-0.019	26.555	0.671	0.671	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.929	-0.967	27.672	-10.555	-10.555	0.000	0.000	0.000	0.000
25	A	35	ILE	0	-0.033	-0.008	30.577	0.363	0.363	0.000	0.000	0.000	0.000
26	A	36	ASP	-1	-0.813	-0.894	31.765	-9.110	-9.110	0.000	0.000	0.000	0.000
27	A	37	ALA	0	-0.007	-0.004	33.465	0.301	0.301	0.000	0.000	0.000	0.000
28	A	38	GLN	0	-0.065	-0.023	35.274	0.096	0.096	0.000	0.000	0.000	0.000
29	A	39	GLY	0	0.018	0.008	37.475	0.211	0.211	0.000	0.000	0.000	0.000
30	A	40	ILE	0	-0.075	-0.029	36.242	0.204	0.204	0.000	0.000	0.000	0.000
31	A	41	ASN	0	0.004	-0.003	36.588	-0.344	-0.344	0.000	0.000	0.000	0.000
32	A	42	PHE	0	-0.010	-0.015	33.206	0.127	0.127	0.000	0.000	0.000	0.000
33	A	43	LEU	0	0.051	0.018	33.074	0.048	0.048	0.000	0.000	0.000	0.000
34	A	44	ALA	0	-0.014	-0.005	37.358	0.063	0.063	0.000	0.000	0.000	0.000
35	A	45	THR	0	-0.002	-0.030	40.612	0.115	0.115	0.000	0.000	0.000	0.000
36	A	46	PHE	0	-0.023	-0.016	38.216	0.065	0.065	0.000	0.000	0.000	0.000
37	A	47	LYS	1	0.828	0.894	35.431	8.400	8.400	0.000	0.000	0.000	0.000
38	A	48	ALA	0	-0.029	0.006	39.800	0.052	0.052	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.740	-0.819	41.871	-6.867	-6.867	0.000	0.000	0.000	0.000
40	A	50	GLU	-1	-0.926	-0.967	42.977	-6.433	-6.433	0.000	0.000	0.000	0.000
41	A	51	LYS	1	0.841	0.920	44.370	6.559	6.559	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.779	-0.879	39.015	-7.576	-7.576	0.000	0.000	0.000	0.000
43	A	53	ASN	0	-0.007	0.009	39.269	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	54	LEU	0	-0.009	-0.006	33.489	-0.227	-0.227	0.000	0.000	0.000	0.000
45	A	55	SER	0	-0.002	-0.032	31.929	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	56	GLN	0	0.021	-0.006	30.880	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	57	TYR	0	-0.018	-0.008	23.382	-0.178	-0.178	0.000	0.000	0.000	0.000
48	A	58	GLU	-1	-0.803	-0.870	27.875	-9.544	-9.544	0.000	0.000	0.000	0.000
49	A	59	GLU	-1	-0.791	-0.872	29.501	-9.001	-9.001	0.000	0.000	0.000	0.000
50	A	60	MET	0	-0.030	0.002	24.312	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	61	GLN	0	-0.009	-0.031	21.698	-0.189	-0.189	0.000	0.000	0.000	0.000
52	A	62	ILE	0	0.014	0.000	25.934	-0.198	-0.198	0.000	0.000	0.000	0.000
53	A	63	LYS	1	0.797	0.898	28.247	9.334	9.334	0.000	0.000	0.000	0.000
54	A	64	ARG	1	0.772	0.883	20.426	13.485	13.485	0.000	0.000	0.000	0.000
55	A	65	THR	0	0.035	0.030	24.160	-0.301	-0.301	0.000	0.000	0.000	0.000
56	A	66	ILE	0	-0.016	0.015	25.621	0.035	0.035	0.000	0.000	0.000	0.000
57	A	67	TYR	0	-0.014	-0.042	27.324	0.117	0.117	0.000	0.000	0.000	0.000
58	A	68	SER	0	-0.069	-0.047	23.065	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	69	SER	0	-0.019	-0.025	25.097	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	70	LEU	0	-0.050	-0.018	27.226	0.242	0.242	0.000	0.000	0.000	0.000
61	A	71	ASN	0	-0.082	-0.047	26.595	-0.150	-0.150	0.000	0.000	0.000	0.000
62	A	72	TYR	0	0.034	0.007	22.693	-0.188	-0.188	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.816	-0.893	29.259	-9.486	-9.486	0.000	0.000	0.000	0.000
64	A	74	LYS	1	0.999	0.995	32.752	7.983	7.983	0.000	0.000	0.000	0.000
65	A	75	GLN	0	-0.018	-0.002	35.127	0.171	0.171	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.942	0.976	33.161	9.211	9.211	0.000	0.000	0.000	0.000
67	A	77	ILE	0	0.050	0.029	30.962	0.120	0.120	0.000	0.000	0.000	0.000
68	A	78	ASN	0	-0.049	-0.057	35.162	0.241	0.241	0.000	0.000	0.000	0.000
69	A	79	THR	0	-0.012	0.002	38.576	0.191	0.191	0.000	0.000	0.000	0.000
70	A	80	LEU	0	0.028	0.007	34.005	0.104	0.104	0.000	0.000	0.000	0.000
71	A	81	LYS	1	0.894	0.966	37.894	7.627	7.627	0.000	0.000	0.000	0.000
72	A	82	GLU	-1	-0.806	-0.867	39.632	-6.705	-6.705	0.000	0.000	0.000	0.000
73	A	83	ILE	0	0.008	0.021	39.234	0.126	0.126	0.000	0.000	0.000	0.000
74	A	84	LEU	0	-0.004	-0.013	36.277	0.113	0.113	0.000	0.000	0.000	0.000
75	A	85	GLU	-1	-0.839	-0.911	40.988	-7.132	-7.132	0.000	0.000	0.000	0.000
76	A	86	THR	0	-0.035	-0.020	43.783	0.230	0.230	0.000	0.000	0.000	0.000
77	A	87	LEU	0	-0.046	-0.029	41.804	0.148	0.148	0.000	0.000	0.000	0.000
78	A	88	TYR	0	-0.046	-0.044	42.747	0.141	0.141	0.000	0.000	0.000	0.000
79	A	89	ASN	0	0.025	0.010	45.158	0.136	0.136	0.000	0.000	0.000	0.000
80	A	90	LYS	1	0.920	0.971	48.471	5.997	5.997	0.000	0.000	0.000	0.000
81	A	91	LEU	0	0.029	0.006	49.014	-0.078	-0.078	0.000	0.000	0.000	0.000
82	A	92	GLN	0	-0.015	-0.008	49.054	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	93	HIS	0	-0.015	-0.032	46.391	-0.131	-0.131	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.891	0.972	44.586	6.410	6.410	0.000	0.000	0.000	0.000
85	A	95	TYR	0	0.021	0.016	43.010	-0.097	-0.097	0.000	0.000	0.000	0.000
86	A	96	THR	0	0.014	0.001	41.251	-0.200	-0.200	0.000	0.000	0.000	0.000
87	A	97	SER	0	-0.032	-0.024	39.536	-0.223	-0.223	0.000	0.000	0.000	0.000
88	A	98	LYS	1	0.758	0.836	38.194	7.028	7.028	0.000	0.000	0.000	0.000
89	A	99	GLU	-1	-0.917	-0.956	37.088	-7.845	-7.845	0.000	0.000	0.000	0.000
90	A	100	PHE	0	0.012	-0.002	33.642	-0.316	-0.316	0.000	0.000	0.000	0.000
91	A	101	ILE	0	0.004	0.001	33.525	-0.347	-0.347	0.000	0.000	0.000	0.000
92	A	102	TYR	0	-0.012	-0.031	32.410	-0.383	-0.383	0.000	0.000	0.000	0.000
93	A	103	GLN	0	-0.006	0.004	32.817	-0.178	-0.178	0.000	0.000	0.000	0.000
94	A	104	ILE	0	-0.034	0.011	30.967	-0.232	-0.232	0.000	0.000	0.000	0.000
95	A	105	VAL	0	-0.007	-0.005	28.820	-0.427	-0.427	0.000	0.000	0.000	0.000
96	A	106	ALA	0	0.006	0.004	27.678	-0.436	-0.436	0.000	0.000	0.000	0.000
97	A	107	SER	0	-0.021	-0.028	26.754	-0.440	-0.440	0.000	0.000	0.000	0.000
98	A	108	ILE	0	-0.013	0.004	24.476	-0.477	-0.477	0.000	0.000	0.000	0.000
99	A	109	GLN	0	-0.023	0.000	20.227	-0.323	-0.323	0.000	0.000	0.000	0.000
100	A	110	TYR	0	0.020	0.012	21.801	-0.727	-0.727	0.000	0.000	0.000	0.000
101	A	111	ASP	-1	-0.864	-0.950	21.906	-12.626	-12.626	0.000	0.000	0.000	0.000
102	A	112	ILE	0	-0.051	-0.019	16.970	-0.794	-0.794	0.000	0.000	0.000	0.000
103	A	113	ASP	-1	-0.818	-0.894	17.471	-14.708	-14.708	0.000	0.000	0.000	0.000
104	A	114	ARG	1	0.959	0.982	18.119	12.869	12.869	0.000	0.000	0.000	0.000
105	A	115	VAL	0	0.009	0.003	14.601	-0.512	-0.512	0.000	0.000	0.000	0.000
106	A	116	LEU	0	0.000	0.000	11.765	-1.478	-1.478	0.000	0.000	0.000	0.000
107	A	117	CYS	0	-0.036	-0.031	13.813	-1.011	-1.011	0.000	0.000	0.000	0.000
108	A	118	LEU	0	0.011	0.021	15.797	-0.250	-0.250	0.000	0.000	0.000	0.000
109	A	119	ILE	0	-0.023	-0.012	9.300	-1.074	-1.074	0.000	0.000	0.000	0.000
110	A	120	LYS	1	0.860	0.910	10.764	17.927	17.927	0.000	0.000	0.000	0.000
111	A	121	GLU	-1	-0.874	-0.935	12.025	-16.674	-16.674	0.000	0.000	0.000	0.000
112	A	122	ALA	0	0.005	-0.007	11.794	-0.299	-0.299	0.000	0.000	0.000	0.000
113	A	123	ILE	0	0.008	0.005	6.952	-0.951	-0.951	0.000	0.000	0.000	0.000
114	A	124	ILE	0	-0.014	-0.002	9.733	-0.537	-0.537	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.902	0.949	12.727	16.920	16.920	0.000	0.000	0.000	0.000
116	A	126	ASP	-1	-0.883	-0.927	8.979	-28.513	-28.513	0.000	0.000	0.000	0.000
117	A	127	ASN	0	-0.042	-0.020	8.703	0.948	0.948	0.000	0.000	0.000	0.000
118	A	128	LEU	0	-0.056	-0.022	11.873	1.205	1.205	0.000	0.000	0.000	0.000
119	A	129	HIS	1	0.832	0.916	12.687	22.496	22.496	0.000	0.000	0.000	0.000
120	A	130	THR	0	0.014	0.002	15.798	1.244	1.244	0.000	0.000	0.000	0.000
121	A	131	GLN	0	-0.022	-0.008	11.780	-0.108	-0.108	0.000	0.000	0.000	0.000
122	A	132	ASN	0	0.007	-0.006	16.110	0.152	0.152	0.000	0.000	0.000	0.000
123	A	133	GLN	0	-0.023	-0.004	15.594	0.028	0.028	0.000	0.000	0.000	0.000
124	A	134	LYS	1	0.946	0.964	15.579	14.058	14.058	0.000	0.000	0.000	0.000
125	A	135	GLU	-1	-0.827	-0.923	9.407	-30.680	-30.680	0.000	0.000	0.000	0.000
126	A	136	SER	0	-0.015	-0.016	13.092	-0.445	-0.445	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.878	-0.935	14.619	-14.657	-14.657	0.000	0.000	0.000	0.000
128	A	138	LEU	0	0.002	0.011	13.136	0.377	0.377	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.028	-0.022	9.173	-0.155	-0.155	0.000	0.000	0.000	0.000
130	A	140	MET	0	0.027	0.020	13.348	0.070	0.070	0.000	0.000	0.000	0.000
131	A	141	ASN	0	0.011	-0.001	17.021	1.099	1.099	0.000	0.000	0.000	0.000
132	A	142	LEU	0	-0.025	0.006	11.967	0.379	0.379	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.945	-0.966	15.888	-16.540	-16.540	0.000	0.000	0.000	0.000
134	A	144	SER	0	0.040	0.021	17.084	0.882	0.882	0.000	0.000	0.000	0.000
135	A	145	SER	0	0.018	0.015	18.542	0.515	0.515	0.000	0.000	0.000	0.000
136	A	146	LEU	0	-0.011	-0.023	14.608	0.467	0.467	0.000	0.000	0.000	0.000
137	A	147	LYS	1	0.901	0.961	19.250	13.199	13.199	0.000	0.000	0.000	0.000
138	A	148	THR	0	0.021	-0.008	21.838	0.701	0.701	0.000	0.000	0.000	0.000
139	A	149	ARG	1	0.849	0.914	18.797	14.725	14.725	0.000	0.000	0.000	0.000
140	A	150	GLN	0	-0.024	-0.015	19.110	0.719	0.719	0.000	0.000	0.000	0.000
141	A	151	ASN	0	-0.035	-0.022	24.272	0.333	0.333	0.000	0.000	0.000	0.000
142	A	152	PHE	0	0.020	0.012	27.184	0.458	0.458	0.000	0.000	0.000	0.000
143	A	153	ALA	0	0.017	0.014	26.278	0.377	0.377	0.000	0.000	0.000	0.000
144	A	154	LYS	1	0.937	0.974	28.287	10.232	10.232	0.000	0.000	0.000	0.000
145	A	155	LYS	1	0.863	0.930	30.184	8.808	8.808	0.000	0.000	0.000	0.000
146	A	156	LEU	0	0.030	0.022	30.854	0.341	0.341	0.000	0.000	0.000	0.000
147	A	157	ASN	0	-0.029	-0.034	30.047	0.446	0.446	0.000	0.000	0.000	0.000
148	A	158	GLU	-1	-0.834	-0.888	33.645	-8.255	-8.255	0.000	0.000	0.000	0.000
149	A	159	THR	0	0.014	0.010	36.128	0.274	0.274	0.000	0.000	0.000	0.000
150	A	160	ILE	0	-0.032	-0.015	35.332	0.230	0.230	0.000	0.000	0.000	0.000
151	A	161	ASP	-1	-0.920	-0.958	36.910	-8.246	-8.246	0.000	0.000	0.000	0.000
152	A	162	ASP	-1	-0.796	-0.893	39.328	-7.253	-7.253	0.000	0.000	0.000	0.000
153	A	163	TYR	0	-0.097	-0.076	41.279	0.203	0.203	0.000	0.000	0.000	0.000
154	A	164	ASN	0	-0.036	-0.029	40.083	0.257	0.257	0.000	0.000	0.000	0.000
155	A	165	LYS	1	0.843	0.929	43.627	7.246	7.246	0.000	0.000	0.000	0.000
156	A	166	ASP	-1	-0.735	-0.832	45.715	-6.145	-6.145	0.000	0.000	0.000	0.000
157	A	167	SER	0	-0.020	-0.006	44.381	0.194	0.194	0.000	0.000	0.000	0.000
158	A	168	LYS	1	0.816	0.877	45.971	6.753	6.753	0.000	0.000	0.000	0.000
159	A	169	ASN	0	-0.061	-0.026	49.153	0.120	0.120	0.000	0.000	0.000	0.000
160	A	170	ILE	0	-0.049	-0.021	43.189	0.044	0.044	0.000	0.000	0.000	0.000
161	A	171	GLN	0	0.009	0.009	46.559	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	172	THR	0	-0.059	-0.047	47.807	0.095	0.095	0.000	0.000	0.000	0.000
163	A	173	ASN	0	-0.032	-0.013	50.479	0.066	0.066	0.000	0.000	0.000	0.000
164	A	174	VAL	0	0.070	0.022	48.208	-0.120	-0.120	0.000	0.000	0.000	0.000
165	A	175	ASP	-1	-0.848	-0.912	48.401	-6.124	-6.124	0.000	0.000	0.000	0.000
166	A	176	ALA	0	-0.012	0.011	49.009	-0.092	-0.092	0.000	0.000	0.000	0.000
167	A	177	LEU	0	0.010	0.014	42.977	-0.156	-0.156	0.000	0.000	0.000	0.000
168	A	178	ALA	0	0.018	0.000	44.131	-0.188	-0.188	0.000	0.000	0.000	0.000
169	A	179	THR	0	-0.089	-0.052	44.424	-0.115	-0.115	0.000	0.000	0.000	0.000
170	A	180	TYR	0	-0.006	-0.032	39.573	-0.173	-0.173	0.000	0.000	0.000	0.000
171	A	181	MET	0	-0.019	-0.009	37.295	-0.223	-0.223	0.000	0.000	0.000	0.000
172	A	182	LYS	1	0.921	0.965	39.675	6.498	6.498	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.891	-0.924	40.777	-7.116	-7.116	0.000	0.000	0.000	0.000
174	A	184	ASN	0	-0.021	-0.008	37.429	-0.193	-0.193	0.000	0.000	0.000	0.000
175	A	185	TYR	0	-0.068	-0.054	33.110	-0.373	-0.373	0.000	0.000	0.000	0.000
176	A	186	LYS	1	0.873	0.935	36.484	7.874	7.874	0.000	0.000	0.000	0.000
177	A	187	THR	0	0.047	0.024	33.957	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	188	LEU	0	0.041	0.039	26.894	-0.088	-0.088	0.000	0.000	0.000	0.000
179	A	189	ASP	-1	-0.859	-0.951	29.668	-10.277	-10.277	0.000	0.000	0.000	0.000
180	A	190	SER	0	-0.083	-0.060	30.656	0.006	0.006	0.000	0.000	0.000	0.000
181	A	191	PHE	0	-0.029	-0.015	28.190	0.056	0.056	0.000	0.000	0.000	0.000
182	A	192	LYS	1	0.872	0.966	25.380	11.130	11.130	0.000	0.000	0.000	0.000
183	A	193	PRO	-1	-0.955	-0.963	23.085	-11.118	-11.118	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ALA)