FMO DATABASE

FMODB ID: 3M2LL

Calculation Name: 6J2O-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (2e)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal

Ligand 3-letter code: ISS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6J2O

Chain ID: A

ChEMBL ID:

UniProt ID: C8CP57

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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3322611.672655
FMO2-HF: Nuclear repulsion	3225578.209944
FMO2-HF: Total energy	-97033.462711
FMO2-MP2: Total energy	-97318.337307

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:27:ALA)

Summations of interaction energy for fragment #1(A:27: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.
47.891	51.668	0.396	-1.442	-2.731	-0.009

Interaction energy analysis for fragmet #1(A:27:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.877 / q_NPA : 0.923

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	29	VAL	0	0.056	0.029	2.516	0.643	2.750	0.209	-0.897	-1.419	-0.005
4	A	30	GLN	0	-0.048	-0.030	2.752	9.809	11.210	0.188	-0.501	-1.089	-0.004
5	A	31	GLN	0	-0.028	0.002	4.323	9.689	9.958	-0.001	-0.044	-0.223	0.000
6	A	32	LYS	1	0.948	0.953	6.478	41.006	41.006	0.000	0.000	0.000	0.000
7	A	33	LEU	0	0.012	0.013	7.502	4.480	4.480	0.000	0.000	0.000	0.000
8	A	34	ALA	0	0.024	0.011	8.427	3.522	3.522	0.000	0.000	0.000	0.000
9	A	35	GLU	-1	-0.992	-1.002	10.213	-26.427	-26.427	0.000	0.000	0.000	0.000
10	A	36	LEU	0	0.007	0.009	11.951	2.181	2.181	0.000	0.000	0.000	0.000
11	A	37	GLU	-1	-0.753	-0.823	12.952	-19.662	-19.662	0.000	0.000	0.000	0.000
12	A	38	ARG	1	0.940	0.987	11.022	26.485	26.485	0.000	0.000	0.000	0.000
13	A	39	GLN	0	-0.020	0.007	16.271	0.424	0.424	0.000	0.000	0.000	0.000
14	A	40	SER	0	-0.074	-0.044	17.332	1.124	1.124	0.000	0.000	0.000	0.000
15	A	41	GLY	0	0.021	0.006	19.206	0.793	0.793	0.000	0.000	0.000	0.000
16	A	42	GLY	0	-0.054	-0.046	19.980	0.839	0.839	0.000	0.000	0.000	0.000
17	A	43	ARG	1	0.763	0.891	17.314	15.161	15.161	0.000	0.000	0.000	0.000
18	A	44	LEU	0	0.002	-0.013	12.895	0.843	0.843	0.000	0.000	0.000	0.000
19	A	45	GLY	0	0.019	0.002	14.265	-1.016	-1.016	0.000	0.000	0.000	0.000
20	A	46	VAL	0	-0.014	-0.020	11.097	0.860	0.860	0.000	0.000	0.000	0.000
21	A	47	ALA	0	-0.012	-0.013	12.087	-1.504	-1.504	0.000	0.000	0.000	0.000
22	A	48	LEU	0	0.021	0.022	10.125	1.779	1.779	0.000	0.000	0.000	0.000
23	A	49	ILE	0	-0.023	-0.023	12.121	-1.128	-1.128	0.000	0.000	0.000	0.000
24	A	50	ASN	0	0.029	0.018	12.384	2.838	2.838	0.000	0.000	0.000	0.000
25	A	51	THR	0	-0.072	-0.074	14.447	0.489	0.489	0.000	0.000	0.000	0.000
26	A	52	ALA	0	-0.011	-0.002	16.189	0.828	0.828	0.000	0.000	0.000	0.000
27	A	53	ASP	-1	-0.794	-0.878	12.856	-22.912	-22.912	0.000	0.000	0.000	0.000
28	A	54	ASN	0	-0.023	0.005	15.557	0.410	0.410	0.000	0.000	0.000	0.000
29	A	55	SER	0	-0.044	-0.026	9.811	-1.237	-1.237	0.000	0.000	0.000	0.000
30	A	56	GLN	0	-0.001	-0.027	9.871	2.183	2.183	0.000	0.000	0.000	0.000
31	A	57	ILE	0	-0.016	0.008	5.783	-4.723	-4.723	0.000	0.000	0.000	0.000
32	A	59	LEU	0	-0.032	-0.009	7.632	3.934	3.934	0.000	0.000	0.000	0.000
33	A	60	TYR	0	-0.009	-0.020	7.804	-4.480	-4.480	0.000	0.000	0.000	0.000
34	A	61	ARG	1	0.799	0.850	9.895	22.929	22.929	0.000	0.000	0.000	0.000
35	A	62	ALA	0	0.019	0.013	12.280	1.681	1.681	0.000	0.000	0.000	0.000
36	A	63	ASP	-1	-0.783	-0.851	14.020	-19.109	-19.109	0.000	0.000	0.000	0.000
37	A	64	GLU	-1	-0.803	-0.879	15.844	-17.570	-17.570	0.000	0.000	0.000	0.000
38	A	65	ARG	1	0.826	0.891	18.248	12.546	12.546	0.000	0.000	0.000	0.000
39	A	66	PHE	0	0.012	0.006	16.829	-0.122	-0.122	0.000	0.000	0.000	0.000
40	A	67	PRO	0	0.046	0.031	22.269	0.259	0.259	0.000	0.000	0.000	0.000
41	A	68	MET	0	0.012	0.028	24.657	-0.350	-0.350	0.000	0.000	0.000	0.000
42	A	69	CYS	0	0.002	0.024	25.915	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	70	SER	0	0.036	0.007	28.845	0.114	0.114	0.000	0.000	0.000	0.000
44	A	71	THR	0	-0.027	-0.013	24.019	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	72	SER	0	-0.012	-0.016	27.021	0.072	0.072	0.000	0.000	0.000	0.000
46	A	73	LYS	1	0.777	0.871	29.083	9.604	9.604	0.000	0.000	0.000	0.000
47	A	74	VAL	0	0.016	0.015	26.821	0.296	0.296	0.000	0.000	0.000	0.000
48	A	75	MET	0	-0.003	0.023	27.626	0.217	0.217	0.000	0.000	0.000	0.000
49	A	76	ALA	0	0.015	0.004	30.545	0.272	0.272	0.000	0.000	0.000	0.000
50	A	77	ALA	0	0.050	0.014	32.894	0.267	0.267	0.000	0.000	0.000	0.000
51	A	78	ALA	0	-0.004	0.001	31.060	0.213	0.213	0.000	0.000	0.000	0.000
52	A	79	ALA	0	0.022	0.023	33.187	0.200	0.200	0.000	0.000	0.000	0.000
53	A	80	VAL	0	0.006	-0.003	35.666	0.256	0.256	0.000	0.000	0.000	0.000
54	A	81	LEU	0	-0.028	-0.008	34.099	0.231	0.231	0.000	0.000	0.000	0.000
55	A	82	LYS	1	0.844	0.922	34.977	9.187	9.187	0.000	0.000	0.000	0.000
56	A	83	GLN	0	0.018	0.009	37.692	0.221	0.221	0.000	0.000	0.000	0.000
57	A	84	SER	0	-0.074	-0.056	39.823	0.206	0.206	0.000	0.000	0.000	0.000
58	A	85	GLU	-1	-0.822	-0.887	36.671	-8.672	-8.672	0.000	0.000	0.000	0.000
59	A	86	THR	0	-0.064	-0.023	41.485	0.151	0.151	0.000	0.000	0.000	0.000
60	A	87	GLN	0	0.025	0.022	44.657	0.230	0.230	0.000	0.000	0.000	0.000
61	A	88	LYS	1	1.001	0.985	45.839	6.110	6.110	0.000	0.000	0.000	0.000
62	A	89	GLN	0	-0.013	-0.026	46.671	0.157	0.157	0.000	0.000	0.000	0.000
63	A	90	LEU	0	0.034	0.038	42.714	0.050	0.050	0.000	0.000	0.000	0.000
64	A	91	LEU	0	0.007	-0.006	40.215	0.009	0.009	0.000	0.000	0.000	0.000
65	A	92	ASN	0	-0.009	-0.013	44.015	-0.134	-0.134	0.000	0.000	0.000	0.000
66	A	93	GLN	0	-0.024	-0.001	47.163	0.174	0.174	0.000	0.000	0.000	0.000
67	A	94	PRO	0	-0.007	0.001	47.501	-0.146	-0.146	0.000	0.000	0.000	0.000
68	A	95	VAL	0	0.003	-0.010	46.007	0.054	0.054	0.000	0.000	0.000	0.000
69	A	96	GLU	-1	-0.839	-0.919	48.951	-5.953	-5.953	0.000	0.000	0.000	0.000
70	A	97	ILE	0	-0.025	-0.010	46.095	-0.172	-0.172	0.000	0.000	0.000	0.000
71	A	98	LYS	1	0.885	0.932	49.681	6.084	6.084	0.000	0.000	0.000	0.000
72	A	99	PRO	0	0.032	-0.003	50.115	-0.136	-0.136	0.000	0.000	0.000	0.000
73	A	100	ALA	0	-0.024	-0.009	50.019	-0.085	-0.085	0.000	0.000	0.000	0.000
74	A	101	ASP	-1	-0.809	-0.880	46.433	-6.768	-6.768	0.000	0.000	0.000	0.000
75	A	102	LEU	0	-0.059	-0.011	45.098	-0.200	-0.200	0.000	0.000	0.000	0.000
76	A	103	VAL	0	-0.002	-0.001	40.451	0.003	0.003	0.000	0.000	0.000	0.000
77	A	104	ASN	0	0.013	0.005	36.562	0.142	0.142	0.000	0.000	0.000	0.000
78	A	105	TYR	0	-0.012	0.001	35.818	0.013	0.013	0.000	0.000	0.000	0.000
79	A	106	ASN	0	0.046	0.018	39.635	-0.255	-0.255	0.000	0.000	0.000	0.000
80	A	107	PRO	0	0.062	0.048	38.509	0.171	0.171	0.000	0.000	0.000	0.000
81	A	108	ILE	0	-0.038	-0.026	40.002	0.109	0.109	0.000	0.000	0.000	0.000
82	A	109	ALA	0	0.045	-0.004	42.800	0.203	0.203	0.000	0.000	0.000	0.000
83	A	110	GLU	-1	-0.926	-0.967	44.832	-6.990	-6.990	0.000	0.000	0.000	0.000
84	A	111	LYS	1	0.849	0.931	44.718	7.273	7.273	0.000	0.000	0.000	0.000
85	A	112	HIS	0	-0.006	-0.008	46.718	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	113	VAL	0	0.000	0.009	49.257	0.051	0.051	0.000	0.000	0.000	0.000
87	A	114	ASN	0	-0.069	-0.046	51.509	0.082	0.082	0.000	0.000	0.000	0.000
88	A	115	GLY	0	0.022	0.029	52.874	0.134	0.134	0.000	0.000	0.000	0.000
89	A	116	THR	0	-0.029	-0.021	50.504	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	117	MET	0	-0.022	0.010	42.685	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	118	THR	0	0.007	-0.015	45.609	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	119	LEU	0	0.030	0.012	42.253	-0.183	-0.183	0.000	0.000	0.000	0.000
93	A	120	ALA	0	0.000	0.014	41.036	-0.270	-0.270	0.000	0.000	0.000	0.000
94	A	121	GLU	-1	-0.836	-0.893	40.398	-7.199	-7.199	0.000	0.000	0.000	0.000
95	A	122	LEU	0	-0.005	-0.001	40.744	-0.195	-0.195	0.000	0.000	0.000	0.000
96	A	123	SER	0	0.002	-0.012	36.862	-0.273	-0.273	0.000	0.000	0.000	0.000
97	A	124	ALA	0	-0.014	-0.002	36.111	-0.302	-0.302	0.000	0.000	0.000	0.000
98	A	125	ALA	0	0.005	0.000	36.528	-0.201	-0.201	0.000	0.000	0.000	0.000
99	A	126	ALA	0	-0.018	-0.007	35.479	-0.193	-0.193	0.000	0.000	0.000	0.000
100	A	127	LEU	0	-0.025	-0.026	30.690	-0.358	-0.358	0.000	0.000	0.000	0.000
101	A	128	GLN	0	0.001	-0.001	32.007	-0.301	-0.301	0.000	0.000	0.000	0.000
102	A	129	TYR	0	0.064	0.037	33.576	-0.070	-0.070	0.000	0.000	0.000	0.000
103	A	130	SER	0	0.016	0.017	32.226	-0.125	-0.125	0.000	0.000	0.000	0.000
104	A	131	ASP	-1	-0.760	-0.872	34.049	-7.903	-7.903	0.000	0.000	0.000	0.000
105	A	132	ASN	0	0.018	0.000	35.533	-0.317	-0.317	0.000	0.000	0.000	0.000
106	A	133	THR	0	0.010	0.006	38.236	0.100	0.100	0.000	0.000	0.000	0.000
107	A	134	ALA	0	-0.008	-0.015	38.949	0.075	0.075	0.000	0.000	0.000	0.000
108	A	135	MET	0	-0.032	0.014	33.199	0.056	0.056	0.000	0.000	0.000	0.000
109	A	136	ASN	0	0.039	0.010	37.836	-0.163	-0.163	0.000	0.000	0.000	0.000
110	A	137	LYS	1	0.816	0.908	40.553	6.970	6.970	0.000	0.000	0.000	0.000
111	A	138	LEU	0	-0.003	0.001	36.464	0.072	0.072	0.000	0.000	0.000	0.000
112	A	139	ILE	0	0.003	-0.013	36.162	0.013	0.013	0.000	0.000	0.000	0.000
113	A	140	ALA	0	-0.030	-0.008	39.385	0.057	0.057	0.000	0.000	0.000	0.000
114	A	141	GLN	0	-0.023	-0.016	41.884	0.233	0.233	0.000	0.000	0.000	0.000
115	A	142	LEU	0	-0.044	-0.017	36.626	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	143	GLY	0	-0.001	0.011	40.665	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	144	GLY	0	0.013	0.007	40.680	0.055	0.055	0.000	0.000	0.000	0.000
118	A	145	PRO	0	-0.018	-0.015	35.750	-0.117	-0.117	0.000	0.000	0.000	0.000
119	A	146	GLY	0	0.046	0.021	35.594	-0.255	-0.255	0.000	0.000	0.000	0.000
120	A	147	GLY	0	0.051	0.033	36.778	-0.112	-0.112	0.000	0.000	0.000	0.000
121	A	148	VAL	0	-0.022	-0.017	32.694	-0.127	-0.127	0.000	0.000	0.000	0.000
122	A	149	THR	0	-0.033	-0.019	31.552	-0.413	-0.413	0.000	0.000	0.000	0.000
123	A	150	ALA	0	0.016	0.016	32.954	-0.193	-0.193	0.000	0.000	0.000	0.000
124	A	151	PHE	0	0.017	0.004	31.376	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	152	ALA	0	0.025	-0.005	29.136	-0.184	-0.184	0.000	0.000	0.000	0.000
126	A	153	ARG	1	0.814	0.910	29.519	10.504	10.504	0.000	0.000	0.000	0.000
127	A	154	ALA	0	-0.025	-0.002	31.857	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	155	ILE	0	-0.074	-0.028	28.247	0.016	0.016	0.000	0.000	0.000	0.000
129	A	156	GLY	0	0.010	0.010	28.310	-0.375	-0.375	0.000	0.000	0.000	0.000
130	A	157	ASP	-1	-0.821	-0.888	25.314	-13.299	-13.299	0.000	0.000	0.000	0.000
131	A	158	GLU	-1	-0.870	-0.959	26.275	-10.255	-10.255	0.000	0.000	0.000	0.000
132	A	159	THR	0	-0.103	-0.033	21.863	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	160	PHE	0	0.026	-0.002	25.193	0.124	0.124	0.000	0.000	0.000	0.000
134	A	161	ARG	1	0.823	0.888	26.966	10.532	10.532	0.000	0.000	0.000	0.000
135	A	162	LEU	0	-0.015	-0.004	29.684	-0.247	-0.247	0.000	0.000	0.000	0.000
136	A	163	ASP	-1	-0.774	-0.872	32.323	-9.563	-9.563	0.000	0.000	0.000	0.000
137	A	164	ARG	1	0.775	0.869	32.378	9.814	9.814	0.000	0.000	0.000	0.000
138	A	165	THR	0	0.050	0.026	36.232	-0.163	-0.163	0.000	0.000	0.000	0.000
139	A	166	GLU	-1	-0.764	-0.881	34.695	-9.454	-9.454	0.000	0.000	0.000	0.000
140	A	167	PRO	0	0.018	-0.001	37.015	0.254	0.254	0.000	0.000	0.000	0.000
141	A	168	THR	0	-0.030	-0.026	35.501	-0.275	-0.275	0.000	0.000	0.000	0.000
142	A	169	LEU	0	-0.004	0.032	31.779	-0.188	-0.188	0.000	0.000	0.000	0.000
143	A	170	ASN	0	-0.031	-0.052	30.768	-0.690	-0.690	0.000	0.000	0.000	0.000
144	A	171	THR	0	-0.054	-0.046	31.548	-0.137	-0.137	0.000	0.000	0.000	0.000
145	A	172	ALA	0	-0.020	-0.023	27.465	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	173	ILE	0	0.023	0.023	28.181	-0.228	-0.228	0.000	0.000	0.000	0.000
147	A	174	PRO	0	0.009	-0.003	25.971	-0.172	-0.172	0.000	0.000	0.000	0.000
148	A	175	GLY	0	0.021	0.015	26.413	0.279	0.279	0.000	0.000	0.000	0.000
149	A	176	ASP	-1	-0.791	-0.861	27.722	-9.586	-9.586	0.000	0.000	0.000	0.000
150	A	177	PRO	0	-0.015	-0.006	27.884	-0.349	-0.349	0.000	0.000	0.000	0.000
151	A	178	ARG	1	0.814	0.889	28.949	9.091	9.091	0.000	0.000	0.000	0.000
152	A	179	ASP	-1	-0.737	-0.858	29.757	-9.882	-9.882	0.000	0.000	0.000	0.000
153	A	180	THR	0	-0.013	-0.006	24.859	-0.508	-0.508	0.000	0.000	0.000	0.000
154	A	181	THR	0	0.035	0.003	22.063	0.186	0.186	0.000	0.000	0.000	0.000
155	A	182	THR	0	0.016	0.017	18.275	0.041	0.041	0.000	0.000	0.000	0.000
156	A	183	PRO	0	0.001	0.004	15.251	0.298	0.298	0.000	0.000	0.000	0.000
157	A	184	ARG	1	0.850	0.882	13.477	21.135	21.135	0.000	0.000	0.000	0.000
158	A	185	ALA	0	0.007	0.020	16.670	0.304	0.304	0.000	0.000	0.000	0.000
159	A	186	MET	0	0.031	0.015	20.423	0.558	0.558	0.000	0.000	0.000	0.000
160	A	187	ALA	0	0.035	0.017	16.923	0.453	0.453	0.000	0.000	0.000	0.000
161	A	188	GLN	0	-0.012	-0.018	18.326	0.309	0.309	0.000	0.000	0.000	0.000
162	A	189	THR	0	-0.003	-0.020	20.409	0.530	0.530	0.000	0.000	0.000	0.000
163	A	190	LEU	0	0.008	0.005	21.223	0.558	0.558	0.000	0.000	0.000	0.000
164	A	191	ARG	1	0.895	0.953	18.392	16.362	16.362	0.000	0.000	0.000	0.000
165	A	192	GLN	0	0.023	-0.005	22.402	0.432	0.432	0.000	0.000	0.000	0.000
166	A	193	LEU	0	-0.011	0.001	25.514	0.529	0.529	0.000	0.000	0.000	0.000
167	A	194	THR	0	-0.022	-0.030	24.373	0.283	0.283	0.000	0.000	0.000	0.000
168	A	195	LEU	0	-0.074	-0.038	21.697	0.176	0.176	0.000	0.000	0.000	0.000
169	A	196	GLY	0	-0.019	0.017	25.725	0.029	0.029	0.000	0.000	0.000	0.000
170	A	197	HIS	0	0.011	-0.008	26.997	0.451	0.451	0.000	0.000	0.000	0.000
171	A	198	ALA	0	0.023	0.023	29.190	0.286	0.286	0.000	0.000	0.000	0.000
172	A	199	LEU	0	-0.062	-0.030	31.000	0.323	0.323	0.000	0.000	0.000	0.000
173	A	200	GLY	0	0.053	0.033	33.388	-0.096	-0.096	0.000	0.000	0.000	0.000
174	A	201	GLU	-1	-0.808	-0.902	33.035	-9.800	-9.800	0.000	0.000	0.000	0.000
175	A	202	THR	0	-0.011	-0.009	34.983	-0.086	-0.086	0.000	0.000	0.000	0.000
176	A	203	GLN	0	0.023	0.006	35.745	-0.127	-0.127	0.000	0.000	0.000	0.000
177	A	204	ARG	1	0.839	0.911	28.328	10.468	10.468	0.000	0.000	0.000	0.000
178	A	205	ALA	0	0.010	0.004	31.427	-0.282	-0.282	0.000	0.000	0.000	0.000
179	A	206	GLN	0	0.001	0.018	33.348	-0.175	-0.175	0.000	0.000	0.000	0.000
180	A	207	LEU	0	0.012	0.008	29.202	-0.065	-0.065	0.000	0.000	0.000	0.000
181	A	208	VAL	0	-0.023	-0.014	27.643	-0.295	-0.295	0.000	0.000	0.000	0.000
182	A	209	THR	0	-0.061	-0.035	29.909	-0.156	-0.156	0.000	0.000	0.000	0.000
183	A	210	TRP	0	0.023	-0.010	32.576	-0.066	-0.066	0.000	0.000	0.000	0.000
184	A	211	LEU	0	0.000	0.005	26.331	-0.087	-0.087	0.000	0.000	0.000	0.000
185	A	212	LYS	1	0.903	0.956	27.514	10.824	10.824	0.000	0.000	0.000	0.000
186	A	213	GLY	0	-0.001	0.009	29.467	-0.068	-0.068	0.000	0.000	0.000	0.000
187	A	214	ASN	0	-0.046	-0.006	27.566	0.654	0.654	0.000	0.000	0.000	0.000
188	A	215	THR	0	-0.047	-0.031	30.622	-0.152	-0.152	0.000	0.000	0.000	0.000
189	A	216	THR	0	-0.056	-0.044	29.400	-0.245	-0.245	0.000	0.000	0.000	0.000
190	A	217	GLY	0	0.062	0.017	25.967	-0.197	-0.197	0.000	0.000	0.000	0.000
191	A	218	ALA	0	-0.050	-0.024	24.951	-0.532	-0.532	0.000	0.000	0.000	0.000
192	A	219	ALA	0	-0.011	-0.007	25.462	-0.173	-0.173	0.000	0.000	0.000	0.000
193	A	220	SER	0	-0.030	-0.017	22.380	-0.169	-0.169	0.000	0.000	0.000	0.000
194	A	221	ILE	0	-0.001	0.007	17.872	-0.341	-0.341	0.000	0.000	0.000	0.000
195	A	222	ARG	1	0.791	0.884	19.567	11.456	11.456	0.000	0.000	0.000	0.000
196	A	223	ALA	0	0.011	0.018	22.135	0.081	0.081	0.000	0.000	0.000	0.000
197	A	224	GLY	0	-0.022	-0.002	17.611	-0.112	-0.112	0.000	0.000	0.000	0.000
198	A	225	LEU	0	-0.055	-0.020	16.315	-0.986	-0.986	0.000	0.000	0.000	0.000
199	A	226	PRO	0	0.030	0.011	17.744	0.854	0.854	0.000	0.000	0.000	0.000
200	A	227	ALA	0	0.034	0.009	20.965	0.195	0.195	0.000	0.000	0.000	0.000
201	A	228	SER	0	-0.041	-0.016	23.625	0.331	0.331	0.000	0.000	0.000	0.000
202	A	229	TRP	0	-0.017	0.002	15.258	0.178	0.178	0.000	0.000	0.000	0.000
203	A	230	VAL	0	0.021	0.015	22.939	0.299	0.299	0.000	0.000	0.000	0.000
204	A	231	VAL	0	0.008	-0.002	21.716	-0.530	-0.530	0.000	0.000	0.000	0.000
205	A	232	GLY	0	-0.005	-0.007	24.214	0.687	0.687	0.000	0.000	0.000	0.000
206	A	233	ASP	-1	-0.837	-0.900	23.644	-12.798	-12.798	0.000	0.000	0.000	0.000
207	A	234	LYS	1	0.807	0.908	24.647	11.393	11.393	0.000	0.000	0.000	0.000
208	A	235	THR	0	0.018	0.020	24.975	-0.251	-0.251	0.000	0.000	0.000	0.000
209	A	236	GLY	0	-0.013	-0.018	25.700	0.509	0.509	0.000	0.000	0.000	0.000
210	A	237	SER	0	-0.033	-0.007	26.229	-0.318	-0.318	0.000	0.000	0.000	0.000
211	A	238	GLY	0	0.056	0.010	28.233	0.319	0.319	0.000	0.000	0.000	0.000
212	A	240	GLY	0	-0.001	0.020	29.739	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	241	TYR	0	-0.011	-0.010	27.286	-0.195	-0.195	0.000	0.000	0.000	0.000
214	A	242	GLY	0	0.058	0.053	26.479	-0.481	-0.481	0.000	0.000	0.000	0.000
215	A	243	THR	0	-0.039	-0.020	24.108	-0.735	-0.735	0.000	0.000	0.000	0.000
216	A	244	THR	0	-0.051	-0.030	22.862	0.634	0.634	0.000	0.000	0.000	0.000
217	A	245	ASN	0	-0.029	-0.030	21.709	-1.208	-1.208	0.000	0.000	0.000	0.000
218	A	246	ASP	-1	-0.754	-0.915	20.758	-13.388	-13.388	0.000	0.000	0.000	0.000
219	A	247	ILE	0	-0.032	-0.002	20.204	-0.890	-0.890	0.000	0.000	0.000	0.000
220	A	248	ALA	0	0.029	0.010	19.694	0.801	0.801	0.000	0.000	0.000	0.000
221	A	249	VAL	0	0.019	0.008	19.999	-0.726	-0.726	0.000	0.000	0.000	0.000
222	A	250	ILE	0	0.017	0.000	17.262	0.526	0.526	0.000	0.000	0.000	0.000
223	A	251	TRP	0	0.035	0.000	20.640	-0.199	-0.199	0.000	0.000	0.000	0.000
224	A	252	PRO	0	0.004	0.001	17.908	0.410	0.410	0.000	0.000	0.000	0.000
225	A	253	LYS	1	0.912	0.961	20.469	12.486	12.486	0.000	0.000	0.000	0.000
226	A	254	ASP	-1	-0.902	-0.958	20.800	-13.426	-13.426	0.000	0.000	0.000	0.000
227	A	255	ARG	1	0.935	0.973	14.356	18.333	18.333	0.000	0.000	0.000	0.000
228	A	256	ALA	0	0.025	0.020	19.470	0.612	0.612	0.000	0.000	0.000	0.000
229	A	257	PRO	0	-0.006	-0.011	19.113	-0.651	-0.651	0.000	0.000	0.000	0.000
230	A	258	LEU	0	0.008	0.034	14.219	-0.895	-0.895	0.000	0.000	0.000	0.000
231	A	259	ILE	0	-0.029	-0.005	16.639	1.092	1.092	0.000	0.000	0.000	0.000
232	A	260	LEU	0	0.000	0.003	13.373	-1.588	-1.588	0.000	0.000	0.000	0.000
233	A	261	VAL	0	-0.031	0.006	15.819	1.327	1.327	0.000	0.000	0.000	0.000
234	A	262	THR	0	-0.001	-0.006	14.938	-1.523	-1.523	0.000	0.000	0.000	0.000
235	A	263	TYR	0	0.009	-0.011	17.155	1.130	1.130	0.000	0.000	0.000	0.000
236	A	264	PHE	0	0.051	0.020	17.799	-1.022	-1.022	0.000	0.000	0.000	0.000
237	A	265	THR	0	-0.032	-0.017	19.982	0.879	0.879	0.000	0.000	0.000	0.000
238	A	266	GLN	0	-0.007	-0.003	21.752	-0.660	-0.660	0.000	0.000	0.000	0.000
239	A	267	PRO	0	0.025	0.013	23.762	0.392	0.392	0.000	0.000	0.000	0.000
240	A	268	GLN	0	0.049	0.013	26.446	0.350	0.350	0.000	0.000	0.000	0.000
241	A	269	PRO	0	-0.004	-0.008	29.563	-0.115	-0.115	0.000	0.000	0.000	0.000
242	A	270	LYS	1	0.909	0.940	31.802	8.588	8.588	0.000	0.000	0.000	0.000
243	A	271	ALA	0	0.025	0.033	27.437	0.145	0.145	0.000	0.000	0.000	0.000
244	A	272	GLU	-1	-0.863	-0.927	28.668	-9.983	-9.983	0.000	0.000	0.000	0.000
245	A	273	SER	0	-0.020	-0.016	26.706	-0.453	-0.453	0.000	0.000	0.000	0.000
246	A	274	ARG	1	0.814	0.878	21.826	14.109	14.109	0.000	0.000	0.000	0.000
247	A	275	ARG	1	0.983	0.985	21.786	10.879	10.879	0.000	0.000	0.000	0.000
248	A	276	ASP	-1	-0.753	-0.840	21.296	-14.723	-14.723	0.000	0.000	0.000	0.000
249	A	277	VAL	0	0.009	0.020	16.915	-0.948	-0.948	0.000	0.000	0.000	0.000
250	A	278	LEU	0	-0.015	-0.009	16.779	-1.265	-1.265	0.000	0.000	0.000	0.000
251	A	279	ALA	0	0.010	0.015	16.848	-1.031	-1.031	0.000	0.000	0.000	0.000
252	A	280	SER	0	-0.009	-0.025	15.577	-0.767	-0.767	0.000	0.000	0.000	0.000
253	A	281	ALA	0	-0.005	-0.013	12.617	-1.741	-1.741	0.000	0.000	0.000	0.000
254	A	282	ALA	0	-0.004	-0.011	12.064	-1.951	-1.951	0.000	0.000	0.000	0.000
255	A	283	LYS	1	0.881	0.942	13.263	19.661	19.661	0.000	0.000	0.000	0.000
256	A	284	ILE	0	-0.030	-0.013	8.200	-1.611	-1.611	0.000	0.000	0.000	0.000
257	A	285	VAL	0	-0.090	-0.047	8.074	-4.066	-4.066	0.000	0.000	0.000	0.000
258	A	286	THR	0	-0.054	-0.061	9.317	0.772	0.772	0.000	0.000	0.000	0.000
259	A	287	ASP	-1	-0.854	-0.897	10.594	-21.492	-21.492	0.000	0.000	0.000	0.000
260	A	288	GLY	-1	-1.000	-0.974	7.386	-34.416	-34.416	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)