FMO DATABASE

FMODB ID: LV1L9

Calculation Name: 4Z48-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pentaethylene glycol | chloride ion | iodide ion

Ligand 3-letter code: 1PE | CL | IOD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4Z48

Chain ID: A

ChEMBL ID:

UniProt ID: B6WQE2

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3305697.943303
FMO2-HF: Nuclear repulsion	3207451.117411
FMO2-HF: Total energy	-98246.825892
FMO2-MP2: Total energy	-98535.029396

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:29:THR)

Summations of interaction energy for fragment #1(A:29:THR)

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.
-40.201	-38.479	-0.012	-0.659	-1.05	-0.002

Interaction energy analysis for fragmet #1(A:29:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.903

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	31	PRO	0	0.037	0.023	3.845	1.345	3.008	-0.011	-0.653	-0.999	-0.002
6	A	34	ALA	0	-0.012	-0.007	4.517	2.564	2.623	-0.001	-0.006	-0.051	0.000
4	A	32	VAL	0	0.035	0.027	5.435	4.789	4.789	0.000	0.000	0.000	0.000
5	A	33	LYS	1	0.868	0.917	6.517	35.098	35.098	0.000	0.000	0.000	0.000
7	A	35	GLY	0	0.004	-0.003	6.619	2.717	2.717	0.000	0.000	0.000	0.000
8	A	36	TYR	0	-0.048	-0.033	9.724	1.541	1.541	0.000	0.000	0.000	0.000
9	A	37	ASP	-1	-0.816	-0.903	8.696	-28.338	-28.338	0.000	0.000	0.000	0.000
10	A	38	LEU	0	-0.091	-0.035	10.588	1.343	1.343	0.000	0.000	0.000	0.000
11	A	39	ALA	0	0.056	0.017	12.129	1.443	1.443	0.000	0.000	0.000	0.000
12	A	40	VAL	0	0.001	0.000	14.428	1.170	1.170	0.000	0.000	0.000	0.000
13	A	41	ARG	1	0.884	0.936	11.442	22.179	22.179	0.000	0.000	0.000	0.000
14	A	42	MET	0	-0.079	-0.025	16.138	0.307	0.307	0.000	0.000	0.000	0.000
15	A	43	ASP	-1	-0.818	-0.896	18.415	-12.684	-12.684	0.000	0.000	0.000	0.000
16	A	44	GLN	0	-0.056	-0.025	17.856	0.237	0.237	0.000	0.000	0.000	0.000
17	A	45	VAL	0	-0.055	-0.014	20.482	0.322	0.322	0.000	0.000	0.000	0.000
18	A	46	ASP	-1	-0.813	-0.881	22.990	-10.013	-10.013	0.000	0.000	0.000	0.000
19	A	47	THR	0	-0.036	-0.028	26.128	-0.068	-0.068	0.000	0.000	0.000	0.000
20	A	48	SER	0	-0.064	-0.038	28.126	0.343	0.343	0.000	0.000	0.000	0.000
21	A	49	GLN	0	-0.052	-0.036	31.262	0.000	0.000	0.000	0.000	0.000	0.000
22	A	50	ASP	-1	-0.823	-0.904	34.024	-7.910	-7.910	0.000	0.000	0.000	0.000
23	A	51	SER	0	0.088	0.036	33.876	-0.131	-0.131	0.000	0.000	0.000	0.000
24	A	52	TYR	0	-0.086	-0.059	36.460	0.172	0.172	0.000	0.000	0.000	0.000
25	A	53	SER	0	0.014	0.002	36.859	-0.184	-0.184	0.000	0.000	0.000	0.000
26	A	54	GLU	-1	-0.819	-0.860	38.957	-6.847	-6.847	0.000	0.000	0.000	0.000
27	A	55	ALA	0	0.021	0.005	38.241	-0.171	-0.171	0.000	0.000	0.000	0.000
28	A	56	VAL	0	-0.028	-0.009	40.026	0.252	0.252	0.000	0.000	0.000	0.000
29	A	57	MET	0	0.012	0.021	37.171	-0.156	-0.156	0.000	0.000	0.000	0.000
30	A	58	SER	0	-0.025	-0.024	39.840	0.296	0.296	0.000	0.000	0.000	0.000
31	A	59	ILE	0	-0.003	0.009	39.766	-0.229	-0.229	0.000	0.000	0.000	0.000
32	A	60	ASN	0	-0.006	-0.006	40.461	0.248	0.248	0.000	0.000	0.000	0.000
33	A	61	ARG	1	0.910	0.941	40.238	7.457	7.457	0.000	0.000	0.000	0.000
34	A	62	GLY	0	0.013	0.015	43.022	0.181	0.181	0.000	0.000	0.000	0.000
35	A	63	GLY	0	-0.017	-0.002	44.538	0.170	0.170	0.000	0.000	0.000	0.000
36	A	64	LYS	1	0.921	0.964	46.381	6.316	6.316	0.000	0.000	0.000	0.000
37	A	65	VAL	0	0.019	0.002	44.529	-0.169	-0.169	0.000	0.000	0.000	0.000
38	A	66	LEU	0	-0.052	-0.009	44.588	0.182	0.182	0.000	0.000	0.000	0.000
39	A	67	THR	0	0.009	0.005	44.077	-0.149	-0.149	0.000	0.000	0.000	0.000
40	A	68	ARG	1	0.840	0.896	42.411	7.143	7.143	0.000	0.000	0.000	0.000
41	A	69	SER	0	-0.014	0.010	43.515	-0.081	-0.081	0.000	0.000	0.000	0.000
42	A	70	PHE	0	0.028	0.003	37.612	0.108	0.108	0.000	0.000	0.000	0.000
43	A	71	LYS	1	0.894	0.963	42.000	6.702	6.702	0.000	0.000	0.000	0.000
44	A	72	THR	0	-0.008	-0.011	36.194	0.007	0.007	0.000	0.000	0.000	0.000
45	A	73	TYR	0	0.033	0.017	39.074	0.019	0.019	0.000	0.000	0.000	0.000
46	A	74	SER	0	-0.001	-0.014	34.288	-0.156	-0.156	0.000	0.000	0.000	0.000
47	A	75	LYS	1	0.848	0.907	35.649	7.890	7.890	0.000	0.000	0.000	0.000
48	A	76	HIS	1	0.803	0.907	28.732	10.195	10.195	0.000	0.000	0.000	0.000
49	A	77	PHE	0	-0.025	-0.011	33.169	0.327	0.327	0.000	0.000	0.000	0.000
50	A	78	GLY	0	0.104	0.057	32.716	-0.302	-0.302	0.000	0.000	0.000	0.000
51	A	79	LYS	1	0.857	0.915	32.452	9.551	9.551	0.000	0.000	0.000	0.000
52	A	80	ASP	-1	-0.864	-0.924	27.231	-11.193	-11.193	0.000	0.000	0.000	0.000
53	A	81	GLY	0	0.014	0.014	29.657	-0.265	-0.265	0.000	0.000	0.000	0.000
54	A	82	LYS	1	0.838	0.906	25.107	11.327	11.327	0.000	0.000	0.000	0.000
55	A	83	ASP	-1	-0.815	-0.886	28.514	-10.081	-10.081	0.000	0.000	0.000	0.000
56	A	84	GLU	-1	-0.851	-0.925	27.850	-10.770	-10.770	0.000	0.000	0.000	0.000
57	A	85	TYR	0	-0.033	-0.007	32.172	0.047	0.047	0.000	0.000	0.000	0.000
58	A	86	SER	0	0.018	-0.012	34.697	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	87	LEU	0	-0.038	-0.011	36.984	0.119	0.119	0.000	0.000	0.000	0.000
60	A	88	ILE	0	-0.021	-0.005	36.664	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	89	VAL	0	0.026	0.002	40.917	0.156	0.156	0.000	0.000	0.000	0.000
62	A	90	PHE	0	0.003	-0.003	40.825	-0.062	-0.062	0.000	0.000	0.000	0.000
63	A	91	ASP	-1	-0.822	-0.913	45.867	-6.551	-6.551	0.000	0.000	0.000	0.000
64	A	92	ARG	1	0.903	0.962	47.723	6.184	6.184	0.000	0.000	0.000	0.000
65	A	93	PRO	0	0.016	0.002	47.354	-0.146	-0.146	0.000	0.000	0.000	0.000
66	A	94	ALA	0	0.026	-0.010	50.703	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	95	ASP	-1	-0.909	-0.951	51.834	-5.862	-5.862	0.000	0.000	0.000	0.000
68	A	96	VAL	0	-0.031	-0.010	46.900	-0.077	-0.077	0.000	0.000	0.000	0.000
69	A	97	ASN	0	-0.039	0.003	48.755	-0.142	-0.142	0.000	0.000	0.000	0.000
70	A	98	GLY	0	0.021	0.005	49.701	0.106	0.106	0.000	0.000	0.000	0.000
71	A	99	THR	0	-0.061	-0.040	45.430	0.008	0.008	0.000	0.000	0.000	0.000
72	A	100	LYS	1	0.813	0.913	44.726	6.350	6.350	0.000	0.000	0.000	0.000
73	A	101	TYR	0	0.005	-0.035	39.930	0.004	0.004	0.000	0.000	0.000	0.000
74	A	102	LEU	0	-0.010	0.025	40.360	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	103	VAL	0	-0.033	-0.029	34.195	0.009	0.009	0.000	0.000	0.000	0.000
76	A	104	TRP	0	-0.060	-0.042	35.901	0.129	0.129	0.000	0.000	0.000	0.000
77	A	105	SER	0	-0.025	-0.044	30.336	-0.134	-0.134	0.000	0.000	0.000	0.000
78	A	106	TYR	0	-0.036	-0.055	30.951	0.154	0.154	0.000	0.000	0.000	0.000
79	A	107	ARG	1	0.800	0.891	23.188	11.997	11.997	0.000	0.000	0.000	0.000
80	A	108	GLY	0	-0.003	-0.004	25.908	0.014	0.014	0.000	0.000	0.000	0.000
81	A	109	LEU	0	-0.052	-0.034	23.690	-0.073	-0.073	0.000	0.000	0.000	0.000
82	A	110	GLU	-1	-0.960	-0.976	27.845	-10.844	-10.844	0.000	0.000	0.000	0.000
83	A	111	GLN	0	-0.062	-0.025	31.142	0.334	0.334	0.000	0.000	0.000	0.000
84	A	112	ASP	-1	-0.918	-0.949	32.072	-9.668	-9.668	0.000	0.000	0.000	0.000
85	A	113	ASP	-1	-0.778	-0.858	31.249	-9.780	-9.780	0.000	0.000	0.000	0.000
86	A	114	ASP	-1	-0.773	-0.823	33.749	-7.928	-7.928	0.000	0.000	0.000	0.000
87	A	115	MET	0	-0.042	-0.022	34.639	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	116	TRP	0	-0.024	-0.010	38.822	0.159	0.159	0.000	0.000	0.000	0.000
89	A	117	VAL	0	-0.016	-0.003	41.980	-0.096	-0.096	0.000	0.000	0.000	0.000
90	A	118	TYR	0	0.030	0.021	44.175	0.118	0.118	0.000	0.000	0.000	0.000
91	A	119	LEU	0	-0.005	-0.024	46.660	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	120	PRO	0	0.035	0.012	49.743	0.115	0.115	0.000	0.000	0.000	0.000
93	A	121	ALA	0	-0.054	-0.033	52.660	0.109	0.109	0.000	0.000	0.000	0.000
94	A	122	GLU	-1	-0.920	-0.959	53.355	-5.585	-5.585	0.000	0.000	0.000	0.000
95	A	123	SER	0	-0.057	-0.018	54.034	0.080	0.080	0.000	0.000	0.000	0.000
96	A	124	LEU	0	0.018	0.020	51.615	0.023	0.023	0.000	0.000	0.000	0.000
97	A	125	VAL	0	0.010	0.015	46.627	-0.125	-0.125	0.000	0.000	0.000	0.000
98	A	126	ARG	1	0.907	0.959	42.690	7.226	7.226	0.000	0.000	0.000	0.000
99	A	127	ARG	1	0.879	0.923	39.701	7.621	7.621	0.000	0.000	0.000	0.000
100	A	128	ILE	0	-0.085	-0.048	38.052	0.084	0.084	0.000	0.000	0.000	0.000
101	A	129	SER	0	0.093	0.028	37.472	-0.139	-0.139	0.000	0.000	0.000	0.000
102	A	130	GLY	0	0.051	0.043	36.763	0.227	0.227	0.000	0.000	0.000	0.000
103	A	131	SER	0	0.028	-0.005	36.092	-0.093	-0.093	0.000	0.000	0.000	0.000
104	A	132	SER	0	-0.055	-0.024	37.158	0.043	0.043	0.000	0.000	0.000	0.000
105	A	133	LYS	1	0.823	0.899	33.469	9.077	9.077	0.000	0.000	0.000	0.000
106	A	134	PHE	0	0.021	0.014	32.165	-0.082	-0.082	0.000	0.000	0.000	0.000
107	A	135	ALA	0	-0.025	0.011	34.629	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	136	SER	0	-0.072	-0.045	36.956	-0.050	-0.050	0.000	0.000	0.000	0.000
109	A	137	PHE	0	0.109	0.062	36.833	0.223	0.223	0.000	0.000	0.000	0.000
110	A	138	MET	0	0.003	0.037	38.624	0.042	0.042	0.000	0.000	0.000	0.000
111	A	139	ARG	1	0.917	0.955	41.557	6.888	6.888	0.000	0.000	0.000	0.000
112	A	140	SER	0	0.001	-0.001	37.550	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	141	ASP	-1	-0.760	-0.828	34.523	-8.395	-8.395	0.000	0.000	0.000	0.000
114	A	142	LEU	0	0.044	0.041	32.433	-0.282	-0.282	0.000	0.000	0.000	0.000
115	A	143	SER	0	-0.035	-0.024	32.420	0.248	0.248	0.000	0.000	0.000	0.000
116	A	144	ASN	0	-0.009	-0.022	33.657	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	145	GLU	-1	-0.712	-0.828	29.130	-10.487	-10.487	0.000	0.000	0.000	0.000
118	A	146	ASP	-1	-0.778	-0.854	29.256	-10.578	-10.578	0.000	0.000	0.000	0.000
119	A	147	ILE	0	-0.071	-0.031	30.414	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	148	GLN	0	0.029	0.028	29.716	0.499	0.499	0.000	0.000	0.000	0.000
121	A	149	ASN	0	0.058	0.028	25.046	-0.250	-0.250	0.000	0.000	0.000	0.000
122	A	150	LEU	0	-0.021	0.000	23.524	-0.278	-0.278	0.000	0.000	0.000	0.000
123	A	151	ASP	-1	-0.779	-0.866	20.549	-14.689	-14.689	0.000	0.000	0.000	0.000
124	A	152	ASP	-1	-0.772	-0.880	21.709	-12.647	-12.647	0.000	0.000	0.000	0.000
125	A	153	VAL	0	0.014	0.002	16.637	-0.369	-0.369	0.000	0.000	0.000	0.000
126	A	154	ASP	-1	-0.811	-0.892	18.495	-16.704	-16.704	0.000	0.000	0.000	0.000
127	A	155	GLU	-1	-0.757	-0.854	20.032	-11.940	-11.940	0.000	0.000	0.000	0.000
128	A	156	TYR	0	-0.080	-0.043	18.125	0.300	0.300	0.000	0.000	0.000	0.000
129	A	157	ASP	-1	-0.892	-0.935	15.255	-18.456	-18.456	0.000	0.000	0.000	0.000
130	A	158	TYR	0	-0.051	-0.060	11.975	0.572	0.572	0.000	0.000	0.000	0.000
131	A	159	LEU	0	-0.029	-0.018	8.972	-1.783	-1.783	0.000	0.000	0.000	0.000
132	A	160	LEU	0	-0.018	-0.012	5.996	1.720	1.720	0.000	0.000	0.000	0.000
133	A	161	GLN	0	-0.050	-0.045	7.924	-4.836	-4.836	0.000	0.000	0.000	0.000
134	A	162	GLY	0	-0.016	0.002	8.195	-0.473	-0.473	0.000	0.000	0.000	0.000
135	A	163	GLU	-1	-0.876	-0.933	9.214	-23.461	-23.461	0.000	0.000	0.000	0.000
136	A	164	GLU	-1	-0.891	-0.943	11.979	-15.525	-15.525	0.000	0.000	0.000	0.000
137	A	165	ASN	0	-0.073	-0.045	15.657	0.692	0.692	0.000	0.000	0.000	0.000
138	A	166	VAL	0	-0.017	-0.010	18.806	0.304	0.304	0.000	0.000	0.000	0.000
139	A	167	ASP	-1	-0.921	-0.966	21.588	-11.203	-11.203	0.000	0.000	0.000	0.000
140	A	168	GLY	0	0.007	0.008	23.572	0.411	0.411	0.000	0.000	0.000	0.000
141	A	169	ILE	0	-0.047	-0.024	20.831	-0.158	-0.158	0.000	0.000	0.000	0.000
142	A	170	ASP	-1	-0.856	-0.907	16.443	-16.272	-16.272	0.000	0.000	0.000	0.000
143	A	171	CYS	0	-0.078	-0.032	16.405	0.429	0.429	0.000	0.000	0.000	0.000
144	A	172	TYR	0	0.054	0.022	10.023	-0.561	-0.561	0.000	0.000	0.000	0.000
145	A	173	ILE	0	-0.008	0.001	12.081	1.547	1.547	0.000	0.000	0.000	0.000
146	A	174	LEU	0	-0.005	-0.002	11.567	-2.120	-2.120	0.000	0.000	0.000	0.000
147	A	175	GLU	-1	-0.828	-0.901	13.253	-16.952	-16.952	0.000	0.000	0.000	0.000
148	A	176	ARG	1	0.790	0.894	14.186	13.268	13.268	0.000	0.000	0.000	0.000
149	A	177	THR	0	0.003	-0.005	16.769	1.078	1.078	0.000	0.000	0.000	0.000
150	A	178	PRO	0	-0.016	0.011	19.081	-0.388	-0.388	0.000	0.000	0.000	0.000
151	A	179	LYS	1	0.886	0.945	18.165	16.328	16.328	0.000	0.000	0.000	0.000
152	A	180	LYS	1	0.920	0.941	22.037	12.737	12.737	0.000	0.000	0.000	0.000
153	A	181	GLY	0	-0.017	-0.012	24.746	0.066	0.066	0.000	0.000	0.000	0.000
154	A	182	LYS	1	0.870	0.940	24.312	12.220	12.220	0.000	0.000	0.000	0.000
155	A	183	GLU	-1	-0.896	-0.949	27.414	-9.127	-9.127	0.000	0.000	0.000	0.000
156	A	184	THR	0	-0.039	-0.060	25.801	-0.205	-0.205	0.000	0.000	0.000	0.000
157	A	185	GLN	0	-0.124	-0.087	29.274	0.072	0.072	0.000	0.000	0.000	0.000
158	A	186	TYR	0	-0.084	-0.078	25.023	0.051	0.051	0.000	0.000	0.000	0.000
159	A	187	SER	0	-0.047	-0.026	24.090	-0.126	-0.126	0.000	0.000	0.000	0.000
160	A	188	ARG	1	0.936	0.952	18.324	15.017	15.017	0.000	0.000	0.000	0.000
161	A	189	GLN	0	0.012	0.016	19.964	0.373	0.373	0.000	0.000	0.000	0.000
162	A	190	VAL	0	0.017	0.016	17.090	-0.879	-0.879	0.000	0.000	0.000	0.000
163	A	191	GLN	0	0.023	0.012	16.598	1.774	1.774	0.000	0.000	0.000	0.000
164	A	192	TRP	0	-0.027	-0.012	16.566	-0.838	-0.838	0.000	0.000	0.000	0.000
165	A	193	VAL	0	0.012	-0.005	15.393	0.907	0.907	0.000	0.000	0.000	0.000
166	A	194	ARG	1	0.950	0.983	16.337	11.648	11.648	0.000	0.000	0.000	0.000
167	A	195	LYS	1	0.823	0.884	11.860	20.921	20.921	0.000	0.000	0.000	0.000
168	A	196	ASP	-1	-0.891	-0.941	16.320	-13.700	-13.700	0.000	0.000	0.000	0.000
169	A	197	THR	0	-0.060	-0.053	19.460	0.026	0.026	0.000	0.000	0.000	0.000
170	A	198	LEU	0	-0.014	0.004	15.473	0.006	0.006	0.000	0.000	0.000	0.000
171	A	199	LEU	0	0.028	0.027	18.804	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	200	ARG	1	0.736	0.830	19.817	13.680	13.680	0.000	0.000	0.000	0.000
173	A	201	LEU	0	-0.003	0.010	21.248	0.511	0.511	0.000	0.000	0.000	0.000
174	A	202	ARG	1	0.913	0.945	19.868	14.397	14.397	0.000	0.000	0.000	0.000
175	A	203	ALA	0	0.006	0.002	21.335	-0.715	-0.715	0.000	0.000	0.000	0.000
176	A	204	ASP	-1	-0.883	-0.925	21.939	-12.102	-12.102	0.000	0.000	0.000	0.000
177	A	205	TYR	0	0.005	-0.008	22.564	-0.699	-0.699	0.000	0.000	0.000	0.000
178	A	206	TYR	0	0.001	-0.004	22.268	0.599	0.599	0.000	0.000	0.000	0.000
179	A	207	ASP	-1	-0.721	-0.847	25.667	-10.218	-10.218	0.000	0.000	0.000	0.000
180	A	208	LYS	1	0.848	0.914	27.333	10.933	10.933	0.000	0.000	0.000	0.000
181	A	209	LYS	1	0.857	0.929	29.051	9.482	9.482	0.000	0.000	0.000	0.000
182	A	210	ASP	-1	-0.856	-0.914	24.647	-12.500	-12.500	0.000	0.000	0.000	0.000
183	A	211	ARG	1	0.780	0.872	26.513	9.534	9.534	0.000	0.000	0.000	0.000
184	A	212	LEU	0	0.026	0.023	25.641	-0.054	-0.054	0.000	0.000	0.000	0.000
185	A	213	VAL	0	-0.068	-0.044	28.063	0.500	0.500	0.000	0.000	0.000	0.000
186	A	214	LYS	1	0.784	0.868	28.424	10.234	10.234	0.000	0.000	0.000	0.000
187	A	215	LYS	1	0.931	0.988	26.748	10.087	10.087	0.000	0.000	0.000	0.000
188	A	216	LEU	0	-0.024	0.005	25.799	0.521	0.521	0.000	0.000	0.000	0.000
189	A	217	PHE	0	-0.011	-0.015	25.894	-0.478	-0.478	0.000	0.000	0.000	0.000
190	A	218	PHE	0	0.018	-0.005	24.320	0.365	0.365	0.000	0.000	0.000	0.000
191	A	219	SER	0	-0.017	-0.028	27.253	-0.261	-0.261	0.000	0.000	0.000	0.000
192	A	220	ARG	1	0.794	0.909	29.848	8.770	8.770	0.000	0.000	0.000	0.000
193	A	221	GLN	0	0.060	0.041	24.659	-0.439	-0.439	0.000	0.000	0.000	0.000
194	A	222	GLU	-1	-0.825	-0.886	29.078	-8.636	-8.636	0.000	0.000	0.000	0.000
195	A	223	LYS	1	0.921	0.963	27.391	10.471	10.471	0.000	0.000	0.000	0.000
196	A	224	ILE	0	-0.007	0.005	30.518	0.272	0.272	0.000	0.000	0.000	0.000
197	A	225	ASP	-1	-0.810	-0.912	32.341	-8.639	-8.639	0.000	0.000	0.000	0.000
198	A	226	GLY	0	-0.047	-0.020	30.905	-0.068	-0.068	0.000	0.000	0.000	0.000
199	A	227	ILE	0	0.021	0.024	27.371	-0.425	-0.425	0.000	0.000	0.000	0.000
200	A	228	TRP	0	-0.050	-0.031	24.315	0.398	0.398	0.000	0.000	0.000	0.000
201	A	229	THR	0	0.052	0.042	26.543	-0.222	-0.222	0.000	0.000	0.000	0.000
202	A	230	VAL	0	-0.013	-0.009	26.155	0.058	0.058	0.000	0.000	0.000	0.000
203	A	231	THR	0	-0.037	-0.058	28.894	0.111	0.111	0.000	0.000	0.000	0.000
204	A	232	GLN	0	-0.037	-0.012	31.489	0.157	0.157	0.000	0.000	0.000	0.000
205	A	233	MET	0	0.000	0.011	28.106	-0.358	-0.358	0.000	0.000	0.000	0.000
206	A	234	ARG	1	0.830	0.912	30.860	9.366	9.366	0.000	0.000	0.000	0.000
207	A	235	VAL	0	0.023	0.011	30.464	-0.374	-0.374	0.000	0.000	0.000	0.000
208	A	236	GLU	-1	-0.824	-0.909	31.292	-9.196	-9.196	0.000	0.000	0.000	0.000
209	A	237	ARG	1	0.906	0.935	31.738	8.245	8.245	0.000	0.000	0.000	0.000
210	A	238	PRO	0	0.000	-0.002	30.973	0.314	0.314	0.000	0.000	0.000	0.000
211	A	239	ARG	1	0.907	0.948	32.701	9.255	9.255	0.000	0.000	0.000	0.000
212	A	240	GLU	-1	-0.866	-0.927	35.985	-7.882	-7.882	0.000	0.000	0.000	0.000
213	A	241	GLY	0	-0.023	-0.003	38.274	0.243	0.243	0.000	0.000	0.000	0.000
214	A	242	SER	0	-0.070	-0.071	38.024	0.248	0.248	0.000	0.000	0.000	0.000
215	A	243	PHE	0	-0.004	-0.008	35.650	-0.258	-0.258	0.000	0.000	0.000	0.000
216	A	244	THR	0	0.024	-0.006	35.629	0.331	0.331	0.000	0.000	0.000	0.000
217	A	245	VAL	0	-0.036	-0.018	35.149	-0.287	-0.287	0.000	0.000	0.000	0.000
218	A	246	ILE	0	-0.019	-0.008	34.085	0.274	0.274	0.000	0.000	0.000	0.000
219	A	247	ASP	-1	-0.794	-0.875	35.160	-8.502	-8.502	0.000	0.000	0.000	0.000
220	A	248	TRP	0	0.024	-0.004	32.457	0.127	0.127	0.000	0.000	0.000	0.000
221	A	249	SER	0	-0.044	-0.028	36.996	0.032	0.032	0.000	0.000	0.000	0.000
222	A	250	ASN	0	-0.036	-0.050	39.248	-0.070	-0.070	0.000	0.000	0.000	0.000
223	A	251	LEU	0	-0.022	0.001	33.493	0.109	0.109	0.000	0.000	0.000	0.000
224	A	252	ARG	1	0.930	0.967	37.112	7.522	7.522	0.000	0.000	0.000	0.000
225	A	253	TYR	0	0.017	-0.025	30.363	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	254	ASP	-1	-0.835	-0.909	34.732	-8.776	-8.776	0.000	0.000	0.000	0.000
227	A	255	VAL	0	-0.095	-0.053	37.524	0.223	0.223	0.000	0.000	0.000	0.000
228	A	256	GLY	0	-0.034	-0.009	40.559	0.217	0.217	0.000	0.000	0.000	0.000
229	A	257	LEU	0	-0.071	-0.027	39.293	0.218	0.218	0.000	0.000	0.000	0.000
230	A	258	SER	0	0.018	0.002	42.062	-0.119	-0.119	0.000	0.000	0.000	0.000
231	A	259	ASP	-1	-0.772	-0.897	41.443	-7.576	-7.576	0.000	0.000	0.000	0.000
232	A	260	ALA	0	0.031	0.020	43.498	-0.051	-0.051	0.000	0.000	0.000	0.000
233	A	261	TYR	0	-0.067	-0.022	42.740	0.100	0.100	0.000	0.000	0.000	0.000
234	A	262	PHE	0	-0.014	-0.019	38.832	-0.081	-0.081	0.000	0.000	0.000	0.000
235	A	263	GLU	-1	-0.851	-0.910	42.051	-6.742	-6.742	0.000	0.000	0.000	0.000
236	A	264	HIS	0	-0.012	-0.021	44.126	0.124	0.124	0.000	0.000	0.000	0.000
237	A	265	SER	0	-0.035	-0.023	46.001	0.040	0.040	0.000	0.000	0.000	0.000
238	A	266	ALA	0	0.040	0.038	45.492	0.117	0.117	0.000	0.000	0.000	0.000
239	A	267	LEU	0	-0.082	-0.044	44.089	0.001	0.001	0.000	0.000	0.000	0.000
240	A	268	GLN	-1	-0.906	-0.945	47.837	-6.067	-6.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:THR)