FMO DATABASE

FMODB ID: 642ZZ

Calculation Name: 4IFA-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-amino-2-hydroxymethyl-propane-1,3-diol | di(hydroxyethyl)ether | 1,2-ethanediol | chloride ion

Ligand 3-letter code: TRS | PEG | EDO | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4IFA

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1Q4

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	304
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4660139.225968
FMO2-HF: Nuclear repulsion	4538746.863045
FMO2-HF: Total energy	-121392.362923
FMO2-MP2: Total energy	-121750.74343

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:41:ILE)

Summations of interaction energy for fragment #1(A:41:ILE)

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.
-30.98	-28.913	0.183	-0.582	-1.668	-0.001

Interaction energy analysis for fragmet #1(A:41:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.892 / q_NPA : 0.934

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	43	LYS	1	0.996	1.003	2.803	41.200	43.228	0.184	-0.570	-1.642	-0.001
4	A	44	LYS	1	0.950	0.963	4.468	26.470	26.509	-0.001	-0.012	-0.026	0.000
5	A	45	LYS	1	1.024	1.012	8.164	29.414	29.414	0.000	0.000	0.000	0.000
6	A	46	LYS	1	0.916	0.960	10.549	20.004	20.004	0.000	0.000	0.000	0.000
7	A	47	GLN	0	0.022	0.009	13.451	-0.756	-0.756	0.000	0.000	0.000	0.000
8	A	48	VAL	0	-0.043	-0.027	16.540	0.166	0.166	0.000	0.000	0.000	0.000
9	A	49	ASN	0	0.004	0.016	19.719	0.819	0.819	0.000	0.000	0.000	0.000
10	A	50	GLU	-1	-0.898	-0.948	20.273	-12.022	-12.022	0.000	0.000	0.000	0.000
11	A	51	ASP	-1	-0.926	-0.942	17.945	-15.242	-15.242	0.000	0.000	0.000	0.000
12	A	52	SER	0	-0.014	-0.012	20.684	0.204	0.204	0.000	0.000	0.000	0.000
13	A	53	SER	0	-0.067	-0.047	19.804	0.334	0.334	0.000	0.000	0.000	0.000
14	A	54	ASP	-1	-0.818	-0.895	22.347	-10.811	-10.811	0.000	0.000	0.000	0.000
15	A	55	THR	0	-0.032	-0.039	22.776	-0.456	-0.456	0.000	0.000	0.000	0.000
16	A	56	VAL	0	0.019	-0.008	22.573	0.348	0.348	0.000	0.000	0.000	0.000
17	A	57	LEU	0	0.013	0.010	25.217	0.319	0.319	0.000	0.000	0.000	0.000
18	A	58	ASN	0	0.009	0.020	26.853	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	59	MET	0	-0.026	0.016	26.672	0.213	0.213	0.000	0.000	0.000	0.000
20	A	60	ILE	0	-0.003	0.004	29.674	0.239	0.239	0.000	0.000	0.000	0.000
21	A	61	GLY	0	0.043	0.037	32.465	0.099	0.099	0.000	0.000	0.000	0.000
22	A	62	GLY	0	0.031	0.015	33.171	0.247	0.247	0.000	0.000	0.000	0.000
23	A	63	ASP	-1	-0.905	-0.962	34.241	-8.485	-8.485	0.000	0.000	0.000	0.000
24	A	64	SER	0	0.030	-0.009	32.582	-0.191	-0.191	0.000	0.000	0.000	0.000
25	A	65	GLU	-1	-0.998	-0.974	31.934	-8.670	-8.670	0.000	0.000	0.000	0.000
26	A	66	ASN	0	0.054	0.020	29.973	-0.355	-0.355	0.000	0.000	0.000	0.000
27	A	67	LEU	0	-0.014	-0.009	27.028	-0.324	-0.324	0.000	0.000	0.000	0.000
28	A	68	LEU	0	-0.009	-0.002	27.122	-0.420	-0.420	0.000	0.000	0.000	0.000
29	A	69	ALA	0	-0.050	-0.027	27.025	-0.329	-0.329	0.000	0.000	0.000	0.000
30	A	70	LYS	1	0.770	0.868	24.995	10.277	10.277	0.000	0.000	0.000	0.000
31	A	71	TRP	0	0.004	-0.012	21.117	-0.540	-0.540	0.000	0.000	0.000	0.000
32	A	72	GLY	0	-0.014	0.021	22.600	-0.492	-0.492	0.000	0.000	0.000	0.000
33	A	73	GLU	-1	-0.897	-0.966	24.544	-9.986	-9.986	0.000	0.000	0.000	0.000
34	A	74	PRO	0	-0.069	-0.014	23.801	-0.556	-0.556	0.000	0.000	0.000	0.000
35	A	75	SER	0	-0.037	-0.043	21.122	0.048	0.048	0.000	0.000	0.000	0.000
36	A	76	ARG	1	0.752	0.837	23.819	11.898	11.898	0.000	0.000	0.000	0.000
37	A	77	ILE	0	0.035	0.033	27.268	-0.151	-0.151	0.000	0.000	0.000	0.000
38	A	78	GLU	-1	-0.769	-0.838	28.941	-10.469	-10.469	0.000	0.000	0.000	0.000
39	A	79	PRO	0	-0.001	0.001	32.578	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	80	SER	0	-0.010	-0.013	34.995	-0.071	-0.071	0.000	0.000	0.000	0.000
41	A	81	ALA	0	-0.031	-0.030	36.348	0.200	0.200	0.000	0.000	0.000	0.000
42	A	82	TYR	0	-0.075	-0.066	36.943	0.252	0.252	0.000	0.000	0.000	0.000
43	A	83	GLY	0	0.011	0.005	39.699	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	84	TYR	0	-0.036	-0.004	33.122	0.077	0.077	0.000	0.000	0.000	0.000
45	A	85	GLU	-1	-0.943	-0.968	33.793	-8.571	-8.571	0.000	0.000	0.000	0.000
46	A	86	TRP	0	-0.009	0.001	29.375	-0.190	-0.190	0.000	0.000	0.000	0.000
47	A	87	TRP	0	0.056	0.016	28.028	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	88	VAL	0	-0.030	-0.022	23.462	-0.317	-0.317	0.000	0.000	0.000	0.000
49	A	89	TYR	0	0.021	-0.007	20.604	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	90	ASN	0	-0.003	-0.014	19.549	-0.537	-0.537	0.000	0.000	0.000	0.000
51	A	91	GLN	0	-0.051	-0.032	16.492	-0.681	-0.681	0.000	0.000	0.000	0.000
52	A	92	ASP	-1	-0.874	-0.933	11.987	-24.186	-24.186	0.000	0.000	0.000	0.000
53	A	93	LEU	0	0.018	0.002	13.797	0.688	0.688	0.000	0.000	0.000	0.000
54	A	94	ALA	0	-0.024	-0.013	11.399	0.427	0.427	0.000	0.000	0.000	0.000
55	A	95	GLN	0	-0.039	-0.039	12.557	1.225	1.225	0.000	0.000	0.000	0.000
56	A	96	TYR	0	-0.024	-0.004	16.145	0.764	0.764	0.000	0.000	0.000	0.000
57	A	97	VAL	0	0.023	0.009	19.109	0.158	0.158	0.000	0.000	0.000	0.000
58	A	98	GLN	0	-0.030	-0.001	22.522	-0.291	-0.291	0.000	0.000	0.000	0.000
59	A	99	PHE	0	0.065	0.021	24.279	0.220	0.220	0.000	0.000	0.000	0.000
60	A	100	GLY	0	-0.003	-0.007	28.743	0.078	0.078	0.000	0.000	0.000	0.000
61	A	101	VAL	0	-0.010	-0.004	31.824	0.124	0.124	0.000	0.000	0.000	0.000
62	A	102	ALA	0	0.056	0.018	34.508	0.109	0.109	0.000	0.000	0.000	0.000
63	A	103	GLU	-1	-0.950	-0.972	38.353	-7.091	-7.091	0.000	0.000	0.000	0.000
64	A	104	ARG	1	0.921	0.959	36.873	8.052	8.052	0.000	0.000	0.000	0.000
65	A	105	LYS	1	0.872	0.943	36.777	8.094	8.094	0.000	0.000	0.000	0.000
66	A	106	VAL	0	0.017	0.012	30.910	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	107	VAL	0	0.009	0.012	34.271	0.032	0.032	0.000	0.000	0.000	0.000
68	A	108	THR	0	-0.076	-0.051	32.342	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	109	ALA	0	0.037	0.017	27.180	-0.131	-0.131	0.000	0.000	0.000	0.000
70	A	110	TYR	0	-0.040	-0.014	24.435	0.117	0.117	0.000	0.000	0.000	0.000
71	A	111	VAL	0	0.007	0.003	20.987	-0.289	-0.289	0.000	0.000	0.000	0.000
72	A	112	ALA	0	-0.004	-0.014	20.973	0.284	0.284	0.000	0.000	0.000	0.000
73	A	113	GLY	0	-0.006	0.006	16.855	-0.641	-0.641	0.000	0.000	0.000	0.000
74	A	114	GLU	-1	-0.878	-0.946	12.896	-22.940	-22.940	0.000	0.000	0.000	0.000
75	A	115	GLN	0	-0.108	-0.062	11.191	-0.432	-0.432	0.000	0.000	0.000	0.000
76	A	116	VAL	0	-0.001	0.023	14.565	0.223	0.223	0.000	0.000	0.000	0.000
77	A	117	LYS	1	0.917	0.958	15.072	17.870	17.870	0.000	0.000	0.000	0.000
78	A	118	VAL	0	0.042	0.020	20.018	0.501	0.501	0.000	0.000	0.000	0.000
79	A	119	PRO	0	0.010	0.025	22.532	0.164	0.164	0.000	0.000	0.000	0.000
80	A	120	PRO	0	-0.008	-0.008	24.640	0.302	0.302	0.000	0.000	0.000	0.000
81	A	121	TYR	0	0.013	-0.002	24.437	0.011	0.011	0.000	0.000	0.000	0.000
82	A	122	TYR	0	-0.034	-0.015	18.553	-0.541	-0.541	0.000	0.000	0.000	0.000
83	A	123	ILE	0	0.020	0.018	18.193	0.490	0.490	0.000	0.000	0.000	0.000
84	A	124	ASN	0	-0.038	-0.041	15.222	-0.276	-0.276	0.000	0.000	0.000	0.000
85	A	125	GLU	-1	-0.800	-0.874	19.530	-12.638	-12.638	0.000	0.000	0.000	0.000
86	A	126	LYS	1	0.826	0.883	22.022	14.271	14.271	0.000	0.000	0.000	0.000
87	A	127	TYR	0	-0.011	-0.027	25.053	0.305	0.305	0.000	0.000	0.000	0.000
88	A	128	GLU	-1	-0.896	-0.955	28.482	-10.432	-10.432	0.000	0.000	0.000	0.000
89	A	129	ASP	-1	-0.854	-0.928	26.325	-11.440	-11.440	0.000	0.000	0.000	0.000
90	A	130	VAL	0	-0.032	-0.014	26.665	0.166	0.166	0.000	0.000	0.000	0.000
91	A	131	TYR	0	0.005	0.005	29.171	0.302	0.302	0.000	0.000	0.000	0.000
92	A	132	LYS	1	0.772	0.879	29.918	10.808	10.808	0.000	0.000	0.000	0.000
93	A	133	LYS	1	0.719	0.853	25.462	12.258	12.258	0.000	0.000	0.000	0.000
94	A	134	ASN	0	-0.028	-0.016	31.951	0.360	0.360	0.000	0.000	0.000	0.000
95	A	135	PRO	0	-0.007	0.006	34.290	-0.083	-0.083	0.000	0.000	0.000	0.000
96	A	136	LEU	0	0.013	0.020	32.290	0.141	0.141	0.000	0.000	0.000	0.000
97	A	137	SER	0	-0.030	-0.033	36.868	0.202	0.202	0.000	0.000	0.000	0.000
98	A	138	HIS	1	0.854	0.918	39.673	7.606	7.606	0.000	0.000	0.000	0.000
99	A	139	GLU	-1	-0.856	-0.912	42.238	-6.994	-6.994	0.000	0.000	0.000	0.000
100	A	140	ILE	0	-0.009	0.009	39.405	-0.092	-0.092	0.000	0.000	0.000	0.000
101	A	141	SER	0	-0.008	0.000	43.241	0.156	0.156	0.000	0.000	0.000	0.000
102	A	142	LEU	0	0.012	0.008	42.667	-0.057	-0.057	0.000	0.000	0.000	0.000
103	A	143	LYS	1	0.905	0.930	46.266	6.264	6.264	0.000	0.000	0.000	0.000
104	A	144	ARG	1	0.850	0.899	45.310	6.750	6.750	0.000	0.000	0.000	0.000
105	A	145	GLY	0	0.017	0.018	49.496	0.110	0.110	0.000	0.000	0.000	0.000
106	A	146	LYS	1	0.904	0.937	52.905	5.399	5.399	0.000	0.000	0.000	0.000
107	A	147	ASN	0	-0.031	-0.009	52.078	0.161	0.161	0.000	0.000	0.000	0.000
108	A	148	SER	0	-0.022	-0.038	50.964	-0.071	-0.071	0.000	0.000	0.000	0.000
109	A	149	TYR	0	-0.020	-0.032	46.767	0.053	0.053	0.000	0.000	0.000	0.000
110	A	150	GLN	0	0.020	0.016	46.790	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	151	PHE	0	-0.012	-0.008	42.514	0.056	0.056	0.000	0.000	0.000	0.000
112	A	152	GLU	-1	-0.837	-0.908	44.374	-6.591	-6.591	0.000	0.000	0.000	0.000
113	A	153	LEU	0	-0.053	-0.015	37.893	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	154	SER	0	0.001	-0.036	40.720	0.020	0.020	0.000	0.000	0.000	0.000
115	A	155	ASP	-1	-0.870	-0.960	39.645	-7.831	-7.831	0.000	0.000	0.000	0.000
116	A	156	THR	0	-0.031	-0.012	35.942	-0.203	-0.203	0.000	0.000	0.000	0.000
117	A	157	GLU	-1	-0.802	-0.877	35.461	-8.301	-8.301	0.000	0.000	0.000	0.000
118	A	158	VAL	0	0.017	0.001	35.301	-0.250	-0.250	0.000	0.000	0.000	0.000
119	A	159	MET	0	-0.038	-0.003	33.168	-0.247	-0.247	0.000	0.000	0.000	0.000
120	A	160	GLU	-1	-0.835	-0.920	30.936	-10.040	-10.040	0.000	0.000	0.000	0.000
121	A	161	GLN	0	-0.029	-0.012	30.539	-0.507	-0.507	0.000	0.000	0.000	0.000
122	A	162	PRO	0	0.046	0.051	31.719	0.274	0.274	0.000	0.000	0.000	0.000
123	A	163	LEU	0	-0.011	0.000	33.234	-0.278	-0.278	0.000	0.000	0.000	0.000
124	A	164	VAL	0	-0.028	-0.012	31.902	0.133	0.133	0.000	0.000	0.000	0.000
125	A	165	PRO	0	0.003	0.000	35.006	-0.091	-0.091	0.000	0.000	0.000	0.000
126	A	166	VAL	0	-0.069	-0.044	31.905	-0.263	-0.263	0.000	0.000	0.000	0.000
127	A	167	GLU	-1	-0.940	-0.970	34.593	-8.353	-8.353	0.000	0.000	0.000	0.000
128	A	168	ASP	-1	-0.932	-0.966	35.451	-8.021	-8.021	0.000	0.000	0.000	0.000
129	A	169	GLY	0	-0.027	-0.007	36.607	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	170	TRP	0	-0.034	-0.037	35.356	0.058	0.058	0.000	0.000	0.000	0.000
131	A	171	ALA	0	-0.002	-0.004	30.105	-0.264	-0.264	0.000	0.000	0.000	0.000
132	A	172	GLN	0	-0.006	0.017	31.514	0.129	0.129	0.000	0.000	0.000	0.000
133	A	173	LEU	0	-0.005	-0.010	28.005	-0.457	-0.457	0.000	0.000	0.000	0.000
134	A	174	TYR	0	0.024	0.009	27.093	0.261	0.261	0.000	0.000	0.000	0.000
135	A	175	PHE	0	0.029	0.006	26.135	-0.602	-0.602	0.000	0.000	0.000	0.000
136	A	176	ASP	-1	-0.738	-0.834	23.891	-12.630	-12.630	0.000	0.000	0.000	0.000
137	A	177	HIS	1	0.834	0.896	26.068	9.955	9.955	0.000	0.000	0.000	0.000
138	A	178	PHE	0	-0.072	-0.028	26.353	0.342	0.342	0.000	0.000	0.000	0.000
139	A	179	THR	0	-0.032	-0.015	21.494	0.201	0.201	0.000	0.000	0.000	0.000
140	A	180	HIS	0	-0.007	0.001	24.322	-0.099	-0.099	0.000	0.000	0.000	0.000
141	A	181	GLU	-1	-0.848	-0.897	20.080	-15.545	-15.545	0.000	0.000	0.000	0.000
142	A	182	LEU	0	0.007	0.014	23.394	0.296	0.296	0.000	0.000	0.000	0.000
143	A	183	VAL	0	-0.048	-0.038	21.190	-0.856	-0.856	0.000	0.000	0.000	0.000
144	A	184	GLY	0	0.012	0.002	22.223	-0.444	-0.444	0.000	0.000	0.000	0.000
145	A	185	VAL	0	-0.031	-0.002	24.044	0.390	0.390	0.000	0.000	0.000	0.000
146	A	186	ARG	1	0.792	0.859	26.403	9.606	9.606	0.000	0.000	0.000	0.000
147	A	187	TYR	0	0.072	0.039	25.741	0.117	0.117	0.000	0.000	0.000	0.000
148	A	188	MET	0	-0.063	-0.014	30.954	0.066	0.066	0.000	0.000	0.000	0.000
149	A	189	ASP	-1	-0.665	-0.809	34.600	-8.173	-8.173	0.000	0.000	0.000	0.000
150	A	190	ASP	-1	-0.834	-0.927	37.829	-7.591	-7.591	0.000	0.000	0.000	0.000
151	A	191	GLU	-1	-0.849	-0.900	41.138	-6.916	-6.916	0.000	0.000	0.000	0.000
152	A	192	THR	0	-0.047	-0.046	35.758	0.041	0.041	0.000	0.000	0.000	0.000
153	A	193	LEU	0	-0.014	0.000	37.714	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	194	LEU	0	-0.027	-0.019	39.319	0.065	0.065	0.000	0.000	0.000	0.000
155	A	195	ARG	1	0.790	0.904	40.690	7.545	7.545	0.000	0.000	0.000	0.000
156	A	196	GLN	0	-0.026	-0.025	34.501	0.040	0.040	0.000	0.000	0.000	0.000
157	A	197	ARG	1	0.843	0.934	39.097	6.977	6.977	0.000	0.000	0.000	0.000
158	A	198	PRO	0	0.001	0.003	36.392	0.051	0.051	0.000	0.000	0.000	0.000
159	A	199	TYR	0	-0.002	-0.013	35.268	-0.073	-0.073	0.000	0.000	0.000	0.000
160	A	200	GLN	0	-0.048	-0.023	41.127	0.105	0.105	0.000	0.000	0.000	0.000
161	A	201	LEU	0	-0.020	-0.015	44.826	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	202	VAL	0	0.011	0.023	46.794	0.152	0.152	0.000	0.000	0.000	0.000
163	A	203	TYR	0	0.005	-0.016	49.713	-0.097	-0.097	0.000	0.000	0.000	0.000
164	A	204	SER	0	-0.047	-0.018	51.574	0.101	0.101	0.000	0.000	0.000	0.000
165	A	205	GLY	0	-0.009	0.007	54.645	0.031	0.031	0.000	0.000	0.000	0.000
166	A	206	GLU	-1	-0.869	-0.922	52.456	-6.057	-6.057	0.000	0.000	0.000	0.000
167	A	207	LEU	0	-0.027	-0.014	47.726	-0.067	-0.067	0.000	0.000	0.000	0.000
168	A	208	LEU	0	-0.004	0.012	45.512	0.046	0.046	0.000	0.000	0.000	0.000
169	A	209	ALA	0	-0.006	0.017	46.984	-0.114	-0.114	0.000	0.000	0.000	0.000
170	A	210	GLU	-1	-0.760	-0.877	42.617	-7.519	-7.519	0.000	0.000	0.000	0.000
171	A	211	GLN	0	-0.024	-0.012	45.606	0.142	0.142	0.000	0.000	0.000	0.000
172	A	212	PRO	0	-0.023	-0.027	46.186	-0.107	-0.107	0.000	0.000	0.000	0.000
173	A	213	LEU	0	0.027	0.020	42.783	-0.090	-0.090	0.000	0.000	0.000	0.000
174	A	214	THR	0	0.016	0.007	45.454	0.048	0.048	0.000	0.000	0.000	0.000
175	A	215	PRO	0	0.047	0.008	44.467	-0.156	-0.156	0.000	0.000	0.000	0.000
176	A	216	ASP	-1	-0.887	-0.938	42.624	-7.124	-7.124	0.000	0.000	0.000	0.000
177	A	217	LYS	1	0.951	0.985	40.230	7.331	7.331	0.000	0.000	0.000	0.000
178	A	218	MET	0	0.000	0.005	39.685	-0.230	-0.230	0.000	0.000	0.000	0.000
179	A	219	LYS	1	0.986	0.999	37.462	7.973	7.973	0.000	0.000	0.000	0.000
180	A	220	GLN	0	-0.043	-0.028	36.283	-0.222	-0.222	0.000	0.000	0.000	0.000
181	A	221	ILE	0	0.027	0.020	34.947	-0.280	-0.280	0.000	0.000	0.000	0.000
182	A	222	GLU	-1	-0.873	-0.928	34.819	-8.100	-8.100	0.000	0.000	0.000	0.000
183	A	223	ASN	0	0.012	-0.023	32.890	-0.195	-0.195	0.000	0.000	0.000	0.000
184	A	224	GLY	0	0.050	0.035	30.569	-0.329	-0.329	0.000	0.000	0.000	0.000
185	A	225	ASN	0	0.000	-0.009	29.746	-0.558	-0.558	0.000	0.000	0.000	0.000
186	A	226	MET	0	-0.051	-0.004	30.106	-0.181	-0.181	0.000	0.000	0.000	0.000
187	A	227	GLN	0	-0.017	-0.007	23.517	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	228	GLN	0	-0.018	-0.019	25.407	-0.522	-0.522	0.000	0.000	0.000	0.000
189	A	229	ILE	0	-0.002	0.008	25.418	-0.448	-0.448	0.000	0.000	0.000	0.000
190	A	230	PHE	0	-0.006	0.011	21.637	-0.425	-0.425	0.000	0.000	0.000	0.000
191	A	231	ASP	-1	-0.759	-0.871	21.199	-13.998	-13.998	0.000	0.000	0.000	0.000
192	A	232	LEU	0	0.000	-0.002	20.557	-0.833	-0.833	0.000	0.000	0.000	0.000
193	A	233	THR	0	-0.023	-0.032	21.884	-0.243	-0.243	0.000	0.000	0.000	0.000
194	A	234	ASN	0	0.014	0.007	18.227	-0.685	-0.685	0.000	0.000	0.000	0.000
195	A	235	ILE	0	-0.008	0.003	17.172	-1.129	-1.129	0.000	0.000	0.000	0.000
196	A	236	ILE	0	-0.036	-0.006	17.491	-0.703	-0.703	0.000	0.000	0.000	0.000
197	A	237	ARG	1	0.782	0.870	18.134	14.480	14.480	0.000	0.000	0.000	0.000
198	A	238	SER	0	0.002	0.003	13.125	-1.117	-1.117	0.000	0.000	0.000	0.000
199	A	239	ARG	1	0.970	0.995	13.741	14.955	14.955	0.000	0.000	0.000	0.000
200	A	240	HIS	0	-0.036	-0.018	15.459	-0.402	-0.402	0.000	0.000	0.000	0.000
201	A	241	ASN	0	-0.083	-0.040	11.656	-1.620	-1.620	0.000	0.000	0.000	0.000
202	A	242	LEU	0	0.000	0.023	14.051	-0.041	-0.041	0.000	0.000	0.000	0.000
203	A	243	PRO	0	-0.004	-0.004	15.837	-0.673	-0.673	0.000	0.000	0.000	0.000
204	A	244	LEU	0	-0.014	-0.002	14.530	0.964	0.964	0.000	0.000	0.000	0.000
205	A	245	LEU	0	-0.048	-0.008	18.223	0.395	0.395	0.000	0.000	0.000	0.000
206	A	246	ALA	0	0.021	0.006	21.471	-0.149	-0.149	0.000	0.000	0.000	0.000
207	A	247	TRP	0	0.014	-0.007	22.701	0.301	0.301	0.000	0.000	0.000	0.000
208	A	248	ASP	-1	-0.845	-0.897	25.497	-10.057	-10.057	0.000	0.000	0.000	0.000
209	A	249	GLN	0	0.014	0.003	28.885	-0.143	-0.143	0.000	0.000	0.000	0.000
210	A	250	GLN	0	0.022	0.011	31.696	0.124	0.124	0.000	0.000	0.000	0.000
211	A	251	THR	0	-0.012	-0.040	31.339	0.264	0.264	0.000	0.000	0.000	0.000
212	A	252	ALA	0	-0.007	0.002	31.187	0.081	0.081	0.000	0.000	0.000	0.000
213	A	253	ASP	-1	-0.881	-0.928	33.184	-8.502	-8.502	0.000	0.000	0.000	0.000
214	A	254	VAL	0	-0.033	-0.016	36.638	0.263	0.263	0.000	0.000	0.000	0.000
215	A	255	ALA	0	0.003	0.013	34.509	0.188	0.188	0.000	0.000	0.000	0.000
216	A	256	ILE	0	-0.018	-0.003	35.556	0.112	0.112	0.000	0.000	0.000	0.000
217	A	257	GLY	0	-0.026	-0.006	38.252	0.202	0.202	0.000	0.000	0.000	0.000
218	A	258	HIS	0	0.009	-0.009	39.253	0.253	0.253	0.000	0.000	0.000	0.000
219	A	259	SER	0	-0.017	-0.008	37.351	0.124	0.124	0.000	0.000	0.000	0.000
220	A	260	LYS	1	0.820	0.891	40.458	6.982	6.982	0.000	0.000	0.000	0.000
221	A	261	ASP	-1	-0.773	-0.827	43.499	-6.680	-6.680	0.000	0.000	0.000	0.000
222	A	262	MET	0	-0.070	-0.013	39.523	0.138	0.138	0.000	0.000	0.000	0.000
223	A	263	LYS	1	0.855	0.923	44.062	7.068	7.068	0.000	0.000	0.000	0.000
224	A	264	ASP	-1	-0.839	-0.907	45.883	-6.579	-6.579	0.000	0.000	0.000	0.000
225	A	265	ASN	0	-0.103	-0.070	48.661	0.287	0.287	0.000	0.000	0.000	0.000
226	A	266	ASN	0	-0.075	-0.032	49.315	0.060	0.060	0.000	0.000	0.000	0.000
227	A	267	TYR	0	-0.061	-0.049	44.839	0.021	0.021	0.000	0.000	0.000	0.000
228	A	268	PHE	0	0.034	0.003	38.748	-0.133	-0.133	0.000	0.000	0.000	0.000
229	A	269	SER	0	0.014	0.006	43.000	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	270	HIS	1	0.858	0.907	36.367	8.394	8.394	0.000	0.000	0.000	0.000
231	A	271	ASP	-1	-0.890	-0.933	41.173	-7.451	-7.451	0.000	0.000	0.000	0.000
232	A	272	SER	0	-0.009	-0.030	44.515	0.131	0.131	0.000	0.000	0.000	0.000
233	A	273	PRO	0	-0.036	-0.027	46.576	0.072	0.072	0.000	0.000	0.000	0.000
234	A	274	THR	0	-0.012	0.001	49.700	0.084	0.084	0.000	0.000	0.000	0.000
235	A	275	LEU	0	-0.008	-0.006	45.819	0.031	0.031	0.000	0.000	0.000	0.000
236	A	276	GLY	0	0.027	0.029	46.425	-0.102	-0.102	0.000	0.000	0.000	0.000
237	A	277	THR	0	0.014	-0.016	42.546	-0.185	-0.185	0.000	0.000	0.000	0.000
238	A	278	LEU	0	0.018	0.007	35.244	0.015	0.015	0.000	0.000	0.000	0.000
239	A	279	GLY	0	0.010	0.008	39.563	-0.114	-0.114	0.000	0.000	0.000	0.000
240	A	280	ASP	-1	-0.808	-0.882	40.673	-7.125	-7.125	0.000	0.000	0.000	0.000
241	A	281	ARG	1	0.736	0.849	39.271	7.954	7.954	0.000	0.000	0.000	0.000
242	A	282	LEU	0	0.030	0.014	35.313	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	283	GLN	0	0.000	0.007	38.945	0.071	0.071	0.000	0.000	0.000	0.000
244	A	284	ARG	1	0.874	0.936	41.368	7.041	7.041	0.000	0.000	0.000	0.000
245	A	285	GLY	0	0.010	-0.002	39.683	0.123	0.123	0.000	0.000	0.000	0.000
246	A	286	LYS	1	0.819	0.911	38.830	7.211	7.211	0.000	0.000	0.000	0.000
247	A	287	VAL	0	0.017	0.017	33.719	-0.151	-0.151	0.000	0.000	0.000	0.000
248	A	288	GLY	0	-0.010	0.002	35.641	0.131	0.131	0.000	0.000	0.000	0.000
249	A	289	PHE	0	-0.041	-0.030	32.909	-0.279	-0.279	0.000	0.000	0.000	0.000
250	A	290	GLN	0	-0.034	-0.017	29.138	0.191	0.191	0.000	0.000	0.000	0.000
251	A	291	LEU	0	-0.022	-0.008	29.839	0.164	0.164	0.000	0.000	0.000	0.000
252	A	292	ALA	0	0.015	0.013	31.896	-0.222	-0.222	0.000	0.000	0.000	0.000
253	A	293	GLY	0	0.036	0.016	31.929	0.088	0.088	0.000	0.000	0.000	0.000
254	A	294	GLU	-1	-0.775	-0.850	32.817	-8.502	-8.502	0.000	0.000	0.000	0.000
255	A	295	ASN	0	-0.047	-0.010	29.475	0.302	0.302	0.000	0.000	0.000	0.000
256	A	296	ILE	0	0.024	0.021	33.476	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	297	ALA	0	-0.004	0.001	35.275	-0.067	-0.067	0.000	0.000	0.000	0.000
258	A	298	ALA	0	0.028	0.005	37.177	0.073	0.073	0.000	0.000	0.000	0.000
259	A	299	GLN	0	-0.011	-0.008	40.157	-0.032	-0.032	0.000	0.000	0.000	0.000
260	A	300	HIS	0	0.035	0.030	35.542	0.105	0.105	0.000	0.000	0.000	0.000
261	A	301	SER	0	0.015	0.018	35.795	0.028	0.028	0.000	0.000	0.000	0.000
262	A	302	ASP	-1	-0.667	-0.798	32.649	-9.622	-9.622	0.000	0.000	0.000	0.000
263	A	303	GLY	0	0.061	0.010	31.438	-0.031	-0.031	0.000	0.000	0.000	0.000
264	A	304	VAL	0	-0.021	0.006	27.513	-0.297	-0.297	0.000	0.000	0.000	0.000
265	A	305	ALA	0	0.006	0.005	29.705	-0.171	-0.171	0.000	0.000	0.000	0.000
266	A	306	ALA	0	-0.021	-0.010	32.565	0.023	0.023	0.000	0.000	0.000	0.000
267	A	307	LEU	0	-0.018	-0.006	24.984	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	308	GLN	0	0.029	0.015	25.012	-0.189	-0.189	0.000	0.000	0.000	0.000
269	A	309	GLY	0	0.025	0.025	29.232	0.015	0.015	0.000	0.000	0.000	0.000
270	A	310	TRP	0	-0.083	-0.074	29.567	-0.042	-0.042	0.000	0.000	0.000	0.000
271	A	311	LEU	0	-0.001	-0.002	23.715	-0.117	-0.117	0.000	0.000	0.000	0.000
272	A	312	ASN	0	0.002	-0.009	27.603	-0.232	-0.232	0.000	0.000	0.000	0.000
273	A	313	SER	0	-0.005	-0.009	30.256	0.373	0.373	0.000	0.000	0.000	0.000
274	A	314	GLU	-1	-0.830	-0.938	30.412	-10.721	-10.721	0.000	0.000	0.000	0.000
275	A	315	GLY	0	-0.044	-0.017	30.977	-0.186	-0.186	0.000	0.000	0.000	0.000
276	A	316	HIS	0	0.009	0.028	31.324	-0.245	-0.245	0.000	0.000	0.000	0.000
277	A	317	ARG	1	0.848	0.907	24.130	12.061	12.061	0.000	0.000	0.000	0.000
278	A	318	LYS	1	0.876	0.935	26.466	10.078	10.078	0.000	0.000	0.000	0.000
279	A	319	ASN	0	-0.035	-0.021	27.387	-0.259	-0.259	0.000	0.000	0.000	0.000
280	A	320	LEU	0	-0.020	-0.007	24.467	-0.328	-0.328	0.000	0.000	0.000	0.000
281	A	321	LEU	0	-0.005	-0.010	21.098	-0.617	-0.617	0.000	0.000	0.000	0.000
282	A	322	ASN	0	-0.003	0.009	22.853	-0.648	-0.648	0.000	0.000	0.000	0.000
283	A	323	GLU	-1	-0.897	-0.949	18.348	-16.569	-16.569	0.000	0.000	0.000	0.000
284	A	324	GLN	0	-0.033	-0.008	22.327	0.118	0.118	0.000	0.000	0.000	0.000
285	A	325	PHE	0	-0.017	-0.005	25.203	0.269	0.269	0.000	0.000	0.000	0.000
286	A	326	THR	0	0.010	-0.018	23.113	-0.449	-0.449	0.000	0.000	0.000	0.000
287	A	327	GLY	0	-0.006	0.002	23.537	-0.421	-0.421	0.000	0.000	0.000	0.000
288	A	328	LEU	0	-0.021	-0.017	24.995	0.211	0.211	0.000	0.000	0.000	0.000
289	A	329	GLY	0	0.035	0.030	27.334	-0.087	-0.087	0.000	0.000	0.000	0.000
290	A	330	VAL	0	-0.035	-0.027	28.234	0.050	0.050	0.000	0.000	0.000	0.000
291	A	331	GLY	0	0.053	0.003	31.193	0.067	0.067	0.000	0.000	0.000	0.000
292	A	332	VAL	0	-0.081	-0.030	33.690	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	333	TYR	0	0.032	0.016	36.460	0.134	0.134	0.000	0.000	0.000	0.000
294	A	334	ASP	-1	-0.799	-0.891	40.149	-7.186	-7.186	0.000	0.000	0.000	0.000
295	A	335	LYS	1	0.863	0.949	39.270	7.587	7.587	0.000	0.000	0.000	0.000
296	A	336	PHE	0	-0.006	0.002	39.894	0.058	0.058	0.000	0.000	0.000	0.000
297	A	337	TYR	0	-0.008	-0.025	34.380	-0.171	-0.171	0.000	0.000	0.000	0.000
298	A	338	THR	0	0.020	-0.014	35.275	0.055	0.055	0.000	0.000	0.000	0.000
299	A	339	GLN	0	0.020	0.018	27.252	-0.052	-0.052	0.000	0.000	0.000	0.000
300	A	340	ASN	0	-0.045	-0.044	31.826	0.402	0.402	0.000	0.000	0.000	0.000
301	A	341	PHE	0	0.031	0.009	25.844	-0.230	-0.230	0.000	0.000	0.000	0.000
302	A	342	ILE	0	0.020	-0.003	28.805	0.396	0.396	0.000	0.000	0.000	0.000
303	A	343	ARG	1	0.869	0.942	24.654	11.559	11.559	0.000	0.000	0.000	0.000
304	A	344	LYS	0	0.068	0.046	27.087	-0.598	-0.598	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:41:ILE)