FMO DATABASE

FMODB ID: 1VLRZ

Calculation Name: 1I2A-A-Xray549

Preferred Name:

Target Type:

Ligand Name: pentanal

Ligand 3-letter code: PTL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1I2A

Chain ID: A

ChEMBL ID:

UniProt ID: P54050

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-2405559.58266
FMO2-HF: Nuclear repulsion	2322223.674095
FMO2-HF: Total energy	-83335.908565
FMO2-MP2: Total energy	-83580.181594

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:1:MET)

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

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.
117.369	125.178	6.817	-4.589	-10.038	-0.04

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.784 / q_NPA : 0.892

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	3	ARG	1	0.864	0.907	3.302	15.992	18.409	0.004	-1.339	-1.082	-0.007
5	A	5	ALA	0	-0.025	-0.024	2.001	-1.697	-1.172	1.802	-1.123	-1.205	-0.016
6	A	6	LEU	0	-0.060	-0.028	2.549	2.365	3.305	0.412	-0.225	-1.128	-0.001
28	A	28	PHE	0	0.053	0.024	3.807	-0.955	-0.801	0.000	-0.018	-0.136	0.000
182	A	182	LEU	0	0.000	-0.006	2.299	0.695	0.411	2.291	-0.268	-1.738	-0.003
193	A	193	LEU	0	-0.008	-0.031	2.803	-0.419	0.550	0.203	-0.210	-0.962	0.001
194	A	194	TYR	0	-0.038	-0.032	5.190	-2.110	-1.876	-0.001	-0.016	-0.217	0.000
196	A	196	ILE	0	-0.006	0.003	3.709	1.000	1.857	0.150	-0.171	-0.836	0.000
197	A	197	LYS	1	0.879	0.943	6.268	19.579	19.659	-0.001	-0.003	-0.076	0.000
199	A	199	ALA	0	0.000	-0.005	4.173	1.802	1.987	0.001	-0.032	-0.154	0.000
211	A	211	VAL	0	-0.041	-0.022	2.719	-3.398	-2.456	0.322	-0.377	-0.887	-0.004
212	A	212	LYS	0	0.039	0.025	2.336	-8.713	-7.923	1.634	-0.807	-1.617	-0.010
4	A	4	GLU	-1	-0.857	-0.916	6.156	-30.553	-30.553	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.036	0.013	5.469	5.251	5.251	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.037	0.022	7.671	5.021	5.021	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.032	0.016	6.914	2.747	2.747	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.068	-0.032	8.687	3.294	3.294	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.895	0.944	11.215	22.917	22.917	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.885	-0.945	11.864	-22.307	-22.307	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.064	-0.032	12.681	1.795	1.795	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.746	0.835	14.429	18.967	18.967	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.870	-0.918	16.402	-17.488	-17.488	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.012	-0.003	15.647	1.157	1.157	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.058	-0.027	18.819	0.695	0.695	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.956	0.982	20.598	12.167	12.167	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.058	0.025	24.367	0.040	0.040	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.893	0.944	24.142	12.794	12.794	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.020	0.015	28.146	-0.179	-0.179	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.044	-0.029	23.823	0.233	0.233	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.025	0.002	22.992	-0.262	-0.262	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.030	-0.019	20.626	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.009	-0.020	18.175	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.032	0.011	13.425	0.119	0.119	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.911	-0.947	13.406	-16.511	-16.511	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.019	-0.024	8.844	2.164	2.164	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.036	0.025	6.259	-2.995	-2.995	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.002	-0.007	8.000	2.112	2.112	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	-0.004	8.956	-1.624	-1.624	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.921	0.980	8.958	25.528	25.528	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.815	-0.888	12.233	-19.368	-19.368	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.012	-0.001	12.919	0.157	0.157	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.812	-0.911	15.732	-12.181	-12.181	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.017	0.021	14.672	0.488	0.488	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.982	0.991	19.488	11.557	11.557	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.979	1.004	21.687	12.523	12.523	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.010	-0.014	21.437	-0.526	-0.526	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.887	-0.932	20.739	-12.459	-12.459	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.016	-0.004	17.629	-0.958	-0.958	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.829	0.925	16.309	11.160	11.160	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.026	-0.011	11.751	0.139	0.139	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.951	0.963	15.918	11.868	11.868	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.011	0.003	15.185	0.817	0.817	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.945	-0.963	16.122	-12.775	-12.775	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.009	-0.003	12.146	-0.313	-0.313	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.017	-0.005	15.444	0.301	0.301	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.006	0.011	12.867	-0.698	-0.698	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.039	0.018	13.032	1.199	1.199	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.008	0.002	15.019	2.031	2.031	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.032	-0.014	17.772	0.737	0.737	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.862	0.901	17.246	12.538	12.538	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.066	0.036	18.737	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.869	0.926	20.827	12.166	12.166	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.835	-0.913	22.543	-11.036	-11.036	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.074	-0.029	22.268	0.215	0.215	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.909	0.950	24.264	10.361	10.361	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.021	0.005	26.642	-0.096	-0.096	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.010	0.014	29.558	0.230	0.230	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.009	-0.013	32.257	-0.224	-0.224	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.019	-0.014	34.836	0.207	0.207	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.003	-0.016	37.278	-0.074	-0.074	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.044	-0.033	39.914	0.159	0.159	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.046	0.014	42.371	-0.100	-0.100	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.792	-0.898	41.254	-7.268	-7.268	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.005	0.006	35.888	-0.156	-0.156	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.043	-0.027	38.324	-0.174	-0.174	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.884	0.955	40.619	6.632	6.632	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.081	0.014	36.538	-0.365	-0.365	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.039	-0.022	35.933	-0.208	-0.208	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.805	-0.887	36.952	-6.985	-6.985	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.934	-0.968	38.937	-7.415	-7.415	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.084	-0.042	32.562	-0.193	-0.193	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.006	0.010	34.042	-0.243	-0.243	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.077	-0.040	31.095	-0.210	-0.210	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.047	-0.044	34.385	0.284	0.284	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.016	0.014	35.909	-0.139	-0.139	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.056	-0.025	36.415	0.040	0.040	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.912	0.939	39.796	6.703	6.703	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.968	0.975	42.722	6.375	6.375	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.850	-0.938	44.098	-6.460	-6.460	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.837	-0.910	42.701	-6.995	-6.995	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.038	-0.015	40.450	-0.114	-0.114	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.856	-0.923	42.606	-6.229	-6.229	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.930	-0.954	45.334	-6.285	-6.285	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.052	-0.043	38.985	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.022	0.018	41.873	-0.093	-0.093	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.970	0.997	43.085	5.957	5.957	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.020	0.014	43.817	-0.107	-0.107	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.954	0.951	40.251	6.755	6.755	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.944	0.981	39.415	6.793	6.793	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.969	0.987	39.173	6.730	6.730	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.055	0.044	36.621	-0.195	-0.195	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.962	0.977	35.148	7.350	7.350	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.926	0.968	34.244	7.358	7.358	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.048	0.021	34.348	-0.214	-0.214	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.032	0.020	31.707	-0.233	-0.233	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.894	0.943	29.995	8.915	8.915	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.035	-0.016	29.654	-0.274	-0.274	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.024	0.027	29.363	0.024	0.024	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.844	-0.882	23.724	-11.640	-11.640	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.013	-0.003	20.685	-0.086	-0.086	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.023	0.003	26.868	0.324	0.324	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.011	0.022	29.398	-0.208	-0.208	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.004	-0.009	31.518	0.214	0.214	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.064	0.030	34.772	-0.127	-0.127	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.004	-0.007	36.386	0.061	0.061	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.838	-0.904	37.537	-7.007	-7.007	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.010	-0.001	39.544	0.144	0.144	0.000	0.000	0.000	0.000
112	A	112	MET	0	0.009	0.019	32.699	0.013	0.013	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.009	0.001	37.676	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.018	0.000	40.294	0.097	0.097	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.057	0.010	35.691	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.003	-0.018	36.569	-0.068	-0.068	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.905	0.967	37.493	6.636	6.636	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.025	-0.013	40.880	0.022	0.022	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.012	-0.014	36.612	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.042	0.018	34.863	-0.207	-0.207	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.001	0.007	34.529	-0.220	-0.220	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.082	-0.044	34.067	-0.084	-0.084	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.052	0.019	31.685	-0.238	-0.238	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.024	30.065	-0.315	-0.315	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.021	-0.020	29.198	-0.343	-0.343	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.844	0.920	27.754	8.811	8.811	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.003	0.007	25.115	-0.336	-0.336	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.807	0.900	25.689	10.229	10.229	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.016	0.002	28.092	0.343	0.343	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.001	-0.001	28.956	-0.250	-0.250	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.947	0.986	26.163	10.002	10.002	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.006	0.002	29.367	0.156	0.156	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.017	-0.021	31.460	-0.334	-0.334	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.047	0.016	33.923	0.173	0.173	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.012	-0.001	37.416	-0.093	-0.093	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.024	0.018	39.885	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.011	0.005	34.571	-0.048	-0.048	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.063	0.038	34.289	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.014	-0.008	32.202	-0.336	-0.336	0.000	0.000	0.000	0.000
140	A	140	LYS	1	1.014	1.030	30.802	8.863	8.863	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.000	-0.013	28.278	-0.354	-0.354	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.061	-0.025	25.779	-0.456	-0.456	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.037	0.016	26.144	-0.408	-0.408	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.868	-0.949	26.054	-10.498	-10.498	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.928	0.973	21.930	10.941	10.941	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.020	0.019	21.843	-0.503	-0.503	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.880	0.954	22.830	9.937	9.937	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.866	0.930	19.529	13.859	13.859	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.035	-0.021	18.346	-0.924	-0.924	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.016	-0.001	13.946	0.629	0.629	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.006	-0.012	16.833	0.057	0.057	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.010	0.028	10.318	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.008	-0.031	14.221	0.686	0.686	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.040	0.027	13.585	-0.271	-0.271	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.875	0.946	16.077	13.724	13.724	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.885	-0.946	19.054	-12.458	-12.458	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.974	0.988	17.805	12.837	12.837	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.020	0.014	14.935	-0.373	-0.373	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.002	-0.018	12.012	-0.531	-0.531	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.001	-0.001	7.419	1.301	1.301	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.041	-0.029	11.105	-1.318	-1.318	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.067	-0.035	10.315	1.111	1.111	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.016	0.031	12.255	-0.931	-0.931	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.032	-0.006	9.570	-0.083	-0.083	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.067	0.030	12.995	-0.323	-0.323	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.009	-0.010	16.259	0.169	0.169	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.774	-0.895	18.751	-14.031	-14.031	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.893	0.950	20.166	12.332	12.332	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.045	0.040	16.861	0.318	0.318	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.059	0.021	17.778	-0.466	-0.466	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.763	-0.893	12.926	-20.814	-20.814	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.785	-0.891	12.402	-26.003	-26.003	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.019	-0.001	12.604	-0.689	-0.689	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.023	-0.009	10.951	-0.095	-0.095	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.017	0.010	7.044	-1.437	-1.437	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.736	-0.832	8.612	-24.266	-24.266	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.084	-0.065	10.532	0.630	0.630	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.011	0.005	4.956	0.519	0.519	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.859	-0.928	5.789	-34.979	-34.979	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.027	-0.013	6.931	1.008	1.008	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.033	-0.024	7.213	1.296	1.296	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.024	0.008	6.186	2.388	2.388	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.003	-0.001	8.922	1.613	1.613	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.025	-0.021	7.015	1.130	1.130	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.034	-0.029	7.134	0.567	0.567	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.921	0.973	8.852	18.768	18.768	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.801	0.928	12.345	16.288	16.288	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.038	-0.043	11.091	0.689	0.689	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.873	-0.925	12.620	-16.312	-16.312	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.927	0.967	10.605	17.302	17.302	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.057	0.034	8.888	-1.955	-1.955	0.000	0.000	0.000	0.000
195	A	195	HIS	1	0.818	0.894	6.864	21.048	21.048	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.827	-0.904	7.374	-28.279	-28.279	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.007	-0.007	6.095	-1.423	-1.423	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.023	0.020	8.217	0.283	0.283	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.917	0.975	10.521	17.211	17.211	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.076	0.053	14.322	0.166	0.166	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.016	-0.016	17.335	0.316	0.316	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.074	-0.043	19.633	0.288	0.288	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.052	0.033	19.157	0.581	0.581	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.019	-0.006	16.971	0.200	0.200	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.051	-0.032	13.226	-0.536	-0.536	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.057	0.049	9.695	0.358	0.358	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.851	0.905	7.188	26.958	26.958	0.000	0.000	0.000	0.000

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