FMO DATABASE

FMODB ID: 1V2JZ

Calculation Name: 6NJU-D-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-amino-2-hydroxymethyl-propane-1,3-diol

Ligand 3-letter code: TRS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6NJU

Chain ID: D

ChEMBL ID:

UniProt ID: O08600

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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2831768.824357
FMO2-HF: Nuclear repulsion	2742209.150653
FMO2-HF: Total energy	-89559.673704
FMO2-MP2: Total energy	-89824.822442

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:19:GLU)

Summations of interaction energy for fragment #1(A:19:GLU)

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.
4.115	7.731	0.496	-1.507	-2.605	0

Interaction energy analysis for fragmet #1(A:19:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.076 / q_NPA : -0.052

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].
3	A	21	ALA	0	0.059	0.032	3.488	3.334	5.428	-0.005	-0.931	-1.158
4	A	22	LYS	1	0.915	0.968	2.667	-4.924	-3.617	0.500	-0.541	-1.266
5	A	23	TYR	0	-0.001	-0.010	4.258	2.357	2.572	0.001	-0.035	-0.181
6	A	24	GLY	0	0.042	0.040	7.562	1.245	1.245	0.000	0.000	0.000
7	A	25	LEU	0	-0.013	-0.022	8.380	-0.683	-0.683	0.000	0.000	0.000
8	A	26	PRO	0	0.006	0.003	11.561	0.422	0.422	0.000	0.000	0.000
9	A	27	GLY	0	0.007	0.000	14.990	0.435	0.435	0.000	0.000	0.000
10	A	28	VAL	0	-0.023	0.003	15.267	-0.266	-0.266	0.000	0.000	0.000
11	A	29	ALA	0	0.036	0.008	17.059	0.302	0.302	0.000	0.000	0.000
12	A	30	GLN	0	0.003	0.015	20.026	0.014	0.014	0.000	0.000	0.000
13	A	31	LEU	0	0.027	0.015	22.348	0.167	0.167	0.000	0.000	0.000
14	A	32	ARG	1	0.799	0.878	23.639	1.489	1.489	0.000	0.000	0.000
15	A	33	SER	0	0.013	0.016	27.678	0.053	0.053	0.000	0.000	0.000
16	A	34	ARG	1	0.791	0.903	29.874	0.990	0.990	0.000	0.000	0.000
17	A	35	GLU	-1	-0.861	-0.928	33.488	-0.749	-0.749	0.000	0.000	0.000
18	A	36	SER	0	-0.081	-0.056	36.807	0.006	0.006	0.000	0.000	0.000
19	A	37	TYR	0	-0.036	-0.044	32.878	0.004	0.004	0.000	0.000	0.000
20	A	38	VAL	0	-0.001	0.009	28.466	-0.043	-0.043	0.000	0.000	0.000
21	A	39	LEU	0	-0.019	0.004	28.430	0.044	0.044	0.000	0.000	0.000
22	A	40	SER	0	0.008	0.007	24.853	-0.135	-0.135	0.000	0.000	0.000
23	A	41	TYR	0	-0.023	-0.033	26.030	0.108	0.108	0.000	0.000	0.000
24	A	42	ASP	-1	-0.735	-0.842	24.986	-1.349	-1.349	0.000	0.000	0.000
25	A	43	PRO	0	-0.027	-0.017	22.634	0.095	0.095	0.000	0.000	0.000
26	A	44	ARG	1	0.925	0.961	25.508	0.917	0.917	0.000	0.000	0.000
27	A	45	THR	0	-0.040	-0.053	27.156	0.100	0.100	0.000	0.000	0.000
28	A	46	ARG	1	0.744	0.881	27.569	0.949	0.949	0.000	0.000	0.000
29	A	47	GLY	0	0.084	0.036	30.182	0.067	0.067	0.000	0.000	0.000
30	A	48	ALA	0	-0.019	-0.002	29.724	-0.086	-0.086	0.000	0.000	0.000
31	A	49	LEU	0	-0.023	-0.009	25.564	0.058	0.058	0.000	0.000	0.000
32	A	50	TRP	0	0.003	-0.017	26.556	0.061	0.061	0.000	0.000	0.000
33	A	51	VAL	0	-0.010	-0.006	30.952	-0.069	-0.069	0.000	0.000	0.000
34	A	52	LEU	0	-0.020	-0.005	32.048	0.046	0.046	0.000	0.000	0.000
35	A	53	GLU	-1	-0.743	-0.865	34.379	-0.701	-0.701	0.000	0.000	0.000
36	A	54	GLN	0	-0.005	-0.013	37.486	-0.034	-0.034	0.000	0.000	0.000
37	A	55	LEU	0	-0.062	-0.025	39.362	0.017	0.017	0.000	0.000	0.000
38	A	56	ARG	1	0.886	0.914	42.712	0.593	0.593	0.000	0.000	0.000
39	A	57	PRO	0	0.036	0.019	45.389	0.003	0.003	0.000	0.000	0.000
40	A	58	GLU	-1	-0.872	-0.934	45.854	-0.548	-0.548	0.000	0.000	0.000
41	A	59	ARG	1	0.901	0.951	40.173	0.683	0.683	0.000	0.000	0.000
42	A	60	LEU	0	-0.021	-0.010	46.385	-0.001	-0.001	0.000	0.000	0.000
43	A	61	ARG	1	0.800	0.890	48.671	0.404	0.404	0.000	0.000	0.000
44	A	62	GLY	0	0.047	0.006	50.303	-0.013	-0.013	0.000	0.000	0.000
45	A	63	ASP	-1	-0.872	-0.911	51.316	-0.379	-0.379	0.000	0.000	0.000
46	A	64	GLY	0	0.001	0.027	48.306	0.004	0.004	0.000	0.000	0.000
47	A	65	ASP	-1	-0.805	-0.925	49.291	-0.415	-0.415	0.000	0.000	0.000
48	A	66	ARG	1	0.801	0.890	43.462	0.520	0.520	0.000	0.000	0.000
49	A	67	SER	0	0.031	0.022	48.487	0.006	0.006	0.000	0.000	0.000
50	A	68	ALA	0	0.048	0.018	47.822	-0.018	-0.018	0.000	0.000	0.000
51	A	69	CYS	0	-0.033	-0.022	47.164	-0.002	-0.002	0.000	0.000	0.000
52	A	70	ASP	-1	-0.884	-0.936	45.058	-0.493	-0.493	0.000	0.000	0.000
53	A	71	PHE	0	0.036	0.028	40.471	-0.018	-0.018	0.000	0.000	0.000
54	A	72	ARG	1	0.933	0.987	37.964	0.686	0.686	0.000	0.000	0.000
55	A	73	GLU	-1	-0.832	-0.915	34.831	-0.680	-0.680	0.000	0.000	0.000
56	A	74	ASP	-1	-0.763	-0.840	31.112	-1.041	-1.041	0.000	0.000	0.000
57	A	75	ASP	-1	-0.831	-0.921	30.767	-0.818	-0.818	0.000	0.000	0.000
58	A	76	SER	0	-0.096	-0.057	27.285	-0.075	-0.075	0.000	0.000	0.000
59	A	77	VAL	0	-0.023	0.006	26.095	-0.143	-0.143	0.000	0.000	0.000
60	A	78	HIS	0	0.044	0.022	23.004	0.102	0.102	0.000	0.000	0.000
61	A	79	ALA	0	0.071	0.024	26.135	0.014	0.014	0.000	0.000	0.000
62	A	80	TYR	0	-0.012	-0.012	23.945	0.034	0.034	0.000	0.000	0.000
63	A	81	HIS	0	0.004	-0.001	22.790	0.069	0.069	0.000	0.000	0.000
64	A	82	ARG	1	0.816	0.926	27.959	0.823	0.823	0.000	0.000	0.000
65	A	83	ALA	0	0.040	0.034	30.860	0.057	0.057	0.000	0.000	0.000
66	A	84	THR	0	-0.003	-0.029	34.341	0.012	0.012	0.000	0.000	0.000
67	A	85	ASN	0	0.041	-0.018	36.865	0.024	0.024	0.000	0.000	0.000
68	A	86	ALA	0	-0.089	-0.052	39.741	0.029	0.029	0.000	0.000	0.000
69	A	87	ASP	-1	-0.768	-0.853	36.369	-0.558	-0.558	0.000	0.000	0.000
70	A	88	TYR	0	0.128	0.048	37.252	0.019	0.019	0.000	0.000	0.000
71	A	89	ARG	1	0.925	0.985	42.181	0.425	0.425	0.000	0.000	0.000
72	A	90	GLY	0	0.014	0.004	45.171	0.008	0.008	0.000	0.000	0.000
73	A	91	SER	0	-0.050	-0.033	43.424	0.008	0.008	0.000	0.000	0.000
74	A	92	GLY	0	0.011	0.010	45.388	0.001	0.001	0.000	0.000	0.000
75	A	93	PHE	0	-0.047	-0.025	43.638	0.002	0.002	0.000	0.000	0.000
76	A	94	ASP	-1	-0.744	-0.846	45.496	-0.419	-0.419	0.000	0.000	0.000
77	A	95	ARG	1	0.805	0.900	41.314	0.471	0.471	0.000	0.000	0.000
78	A	96	GLY	0	0.042	0.027	42.378	0.002	0.002	0.000	0.000	0.000
79	A	97	ALA	0	-0.017	-0.014	39.804	-0.033	-0.033	0.000	0.000	0.000
80	A	98	LEU	0	-0.015	-0.003	35.046	0.011	0.011	0.000	0.000	0.000
81	A	99	ALA	0	-0.011	-0.007	37.447	0.011	0.011	0.000	0.000	0.000
82	A	100	ALA	0	0.046	0.030	39.179	0.010	0.010	0.000	0.000	0.000
83	A	101	ALA	0	0.046	0.016	42.871	0.001	0.001	0.000	0.000	0.000
84	A	102	ALA	0	-0.046	-0.036	44.494	0.006	0.006	0.000	0.000	0.000
85	A	103	ASN	0	-0.048	-0.045	42.265	0.048	0.048	0.000	0.000	0.000
86	A	104	HIS	0	-0.042	-0.033	40.113	-0.011	-0.011	0.000	0.000	0.000
87	A	105	ARG	1	0.877	0.904	44.429	0.441	0.441	0.000	0.000	0.000
88	A	106	TRP	0	-0.029	0.005	41.117	0.021	0.021	0.000	0.000	0.000
89	A	107	SER	0	0.019	0.020	42.274	0.012	0.012	0.000	0.000	0.000
90	A	108	GLN	0	0.010	-0.012	44.313	0.000	0.000	0.000	0.000	0.000
91	A	109	ARG	1	0.877	0.933	34.213	0.804	0.804	0.000	0.000	0.000
92	A	110	ALA	0	0.031	0.013	39.915	-0.033	-0.033	0.000	0.000	0.000
93	A	111	MET	0	-0.004	0.037	40.681	-0.017	-0.017	0.000	0.000	0.000
94	A	112	ASP	-1	-0.812	-0.890	41.171	-0.572	-0.572	0.000	0.000	0.000
95	A	113	ASP	-1	-0.790	-0.891	36.321	-0.847	-0.847	0.000	0.000	0.000
96	A	114	THR	0	-0.087	-0.033	37.229	-0.029	-0.029	0.000	0.000	0.000
97	A	115	PHE	0	0.033	0.018	39.449	0.002	0.002	0.000	0.000	0.000
98	A	116	TYR	0	-0.022	-0.002	34.641	0.009	0.009	0.000	0.000	0.000
99	A	117	LEU	0	-0.019	-0.025	35.839	-0.014	-0.014	0.000	0.000	0.000
100	A	118	SER	0	-0.050	-0.045	31.025	0.013	0.013	0.000	0.000	0.000
101	A	119	ASN	0	-0.033	-0.032	32.883	-0.059	-0.059	0.000	0.000	0.000
102	A	120	VAL	0	-0.046	-0.010	35.319	0.041	0.041	0.000	0.000	0.000
103	A	121	ALA	0	0.015	0.014	35.954	-0.036	-0.036	0.000	0.000	0.000
104	A	122	PRO	0	-0.044	-0.017	37.646	0.030	0.030	0.000	0.000	0.000
105	A	123	GLN	0	0.051	0.034	40.794	0.002	0.002	0.000	0.000	0.000
106	A	124	VAL	0	0.021	0.008	43.534	0.019	0.019	0.000	0.000	0.000
107	A	125	PRO	0	0.005	-0.001	47.041	-0.004	-0.004	0.000	0.000	0.000
108	A	126	HIS	0	-0.047	-0.019	49.492	-0.013	-0.013	0.000	0.000	0.000
109	A	127	LEU	0	0.033	0.029	44.834	-0.001	-0.001	0.000	0.000	0.000
110	A	128	ASN	0	-0.071	-0.062	46.245	-0.018	-0.018	0.000	0.000	0.000
111	A	129	GLN	0	-0.069	-0.057	47.615	0.008	0.008	0.000	0.000	0.000
112	A	130	ASN	0	-0.036	-0.006	51.064	0.016	0.016	0.000	0.000	0.000
113	A	131	ALA	0	0.042	0.025	50.407	-0.009	-0.009	0.000	0.000	0.000
114	A	132	TRP	0	0.031	0.008	41.178	-0.010	-0.010	0.000	0.000	0.000
115	A	133	ASN	0	0.045	0.032	47.618	-0.001	-0.001	0.000	0.000	0.000
116	A	134	ASN	0	0.004	-0.011	49.478	-0.004	-0.004	0.000	0.000	0.000
117	A	135	LEU	0	0.047	0.037	44.711	0.000	0.000	0.000	0.000	0.000
118	A	136	GLU	-1	-0.893	-0.950	44.017	-0.561	-0.561	0.000	0.000	0.000
119	A	137	ARG	1	0.863	0.925	47.019	0.390	0.390	0.000	0.000	0.000
120	A	138	TYR	0	0.023	0.022	48.548	-0.001	-0.001	0.000	0.000	0.000
121	A	139	SER	0	0.004	-0.003	44.879	-0.008	-0.008	0.000	0.000	0.000
122	A	140	ARG	1	0.942	0.960	46.980	0.483	0.483	0.000	0.000	0.000
123	A	141	SER	0	-0.114	-0.055	48.563	0.013	0.013	0.000	0.000	0.000
124	A	142	LEU	0	0.046	0.021	46.991	0.008	0.008	0.000	0.000	0.000
125	A	143	THR	0	-0.050	-0.037	46.462	0.002	0.002	0.000	0.000	0.000
126	A	144	ARG	1	0.901	0.950	48.830	0.420	0.420	0.000	0.000	0.000
127	A	145	THR	0	-0.029	-0.016	51.060	0.009	0.009	0.000	0.000	0.000
128	A	146	TYR	0	-0.018	-0.012	46.604	0.009	0.009	0.000	0.000	0.000
129	A	147	GLN	0	0.028	0.027	46.035	0.004	0.004	0.000	0.000	0.000
130	A	148	ASN	0	-0.041	-0.034	41.632	-0.020	-0.020	0.000	0.000	0.000
131	A	149	VAL	0	0.014	0.025	43.264	0.007	0.007	0.000	0.000	0.000
132	A	150	TYR	0	0.008	0.008	36.618	-0.008	-0.008	0.000	0.000	0.000
133	A	151	VAL	0	-0.012	-0.008	38.771	0.026	0.026	0.000	0.000	0.000
134	A	152	CYS	0	-0.046	0.002	33.291	-0.048	-0.048	0.000	0.000	0.000
135	A	153	THR	0	0.022	0.018	35.809	0.063	0.063	0.000	0.000	0.000
136	A	154	GLY	0	0.052	0.019	34.546	-0.060	-0.060	0.000	0.000	0.000
137	A	155	PRO	0	-0.009	0.020	33.356	0.058	0.058	0.000	0.000	0.000
138	A	156	LEU	0	-0.003	-0.005	34.841	-0.035	-0.035	0.000	0.000	0.000
139	A	157	PHE	0	0.023	-0.006	32.657	0.035	0.035	0.000	0.000	0.000
140	A	158	LEU	0	0.015	0.011	35.452	-0.016	-0.016	0.000	0.000	0.000
141	A	159	PRO	0	-0.028	-0.014	36.402	0.022	0.022	0.000	0.000	0.000
142	A	160	ARG	1	0.831	0.891	38.756	0.365	0.365	0.000	0.000	0.000
143	A	161	THR	0	-0.006	-0.011	41.992	-0.003	-0.003	0.000	0.000	0.000
144	A	162	GLU	-1	-0.841	-0.898	43.403	-0.322	-0.322	0.000	0.000	0.000
145	A	163	ALA	0	0.020	-0.005	46.054	0.006	0.006	0.000	0.000	0.000
146	A	164	ASP	-1	-0.801	-0.875	43.513	-0.252	-0.252	0.000	0.000	0.000
147	A	165	GLY	0	-0.006	0.002	45.822	0.007	0.007	0.000	0.000	0.000
148	A	166	LYS	1	0.893	0.959	39.522	0.227	0.227	0.000	0.000	0.000
149	A	167	SER	0	0.009	-0.003	39.368	0.000	0.000	0.000	0.000	0.000
150	A	168	TYR	0	-0.065	-0.050	37.858	-0.023	-0.023	0.000	0.000	0.000
151	A	169	VAL	0	0.008	0.010	34.345	0.003	0.003	0.000	0.000	0.000
152	A	170	LYS	1	0.933	0.969	36.900	0.361	0.361	0.000	0.000	0.000
153	A	171	TYR	0	0.023	0.022	31.717	0.011	0.011	0.000	0.000	0.000
154	A	172	GLN	0	-0.009	-0.005	38.485	0.011	0.011	0.000	0.000	0.000
155	A	173	VAL	0	-0.005	-0.001	34.735	-0.037	-0.037	0.000	0.000	0.000
156	A	174	ILE	0	0.006	0.006	37.822	0.039	0.039	0.000	0.000	0.000
157	A	175	GLY	0	0.013	0.004	37.575	-0.034	-0.034	0.000	0.000	0.000
158	A	176	LYS	1	0.854	0.922	36.525	0.513	0.513	0.000	0.000	0.000
159	A	177	ASN	0	-0.010	-0.012	32.560	0.003	0.003	0.000	0.000	0.000
160	A	178	HIS	0	-0.031	-0.008	32.609	-0.081	-0.081	0.000	0.000	0.000
161	A	179	VAL	0	0.030	0.024	33.641	-0.038	-0.038	0.000	0.000	0.000
162	A	180	ALA	0	-0.007	-0.001	33.532	0.050	0.050	0.000	0.000	0.000
163	A	181	VAL	0	-0.024	-0.010	35.413	-0.015	-0.015	0.000	0.000	0.000
164	A	182	PRO	0	-0.030	-0.004	36.720	0.004	0.004	0.000	0.000	0.000
165	A	183	THR	0	0.015	-0.005	38.377	0.024	0.024	0.000	0.000	0.000
166	A	184	HIS	0	0.008	0.029	39.618	0.017	0.017	0.000	0.000	0.000
167	A	185	PHE	0	0.018	0.009	38.959	-0.034	-0.034	0.000	0.000	0.000
168	A	186	PHE	0	0.026	0.010	33.368	0.031	0.031	0.000	0.000	0.000
169	A	187	LYS	1	0.878	0.930	38.920	0.613	0.613	0.000	0.000	0.000
170	A	188	VAL	0	-0.003	-0.003	37.098	0.033	0.033	0.000	0.000	0.000
171	A	189	LEU	0	-0.007	0.000	39.382	-0.025	-0.025	0.000	0.000	0.000
172	A	190	ILE	0	-0.001	-0.004	35.862	0.006	0.006	0.000	0.000	0.000
173	A	191	LEU	0	-0.033	-0.006	40.388	-0.006	-0.006	0.000	0.000	0.000
174	A	192	GLU	-1	-0.852	-0.912	41.299	-0.655	-0.655	0.000	0.000	0.000
175	A	193	ALA	0	0.018	-0.004	44.073	0.025	0.025	0.000	0.000	0.000
176	A	194	ALA	0	-0.034	-0.027	46.826	-0.011	-0.011	0.000	0.000	0.000
177	A	195	GLY	0	-0.018	0.009	48.017	0.003	0.003	0.000	0.000	0.000
178	A	196	GLY	0	0.036	0.004	43.949	-0.017	-0.017	0.000	0.000	0.000
179	A	197	GLN	0	-0.009	0.001	42.993	-0.029	-0.029	0.000	0.000	0.000
180	A	198	ILE	0	0.020	0.016	39.361	0.000	0.000	0.000	0.000	0.000
181	A	199	GLU	-1	-0.791	-0.854	42.632	-0.472	-0.472	0.000	0.000	0.000
182	A	200	LEU	0	-0.021	-0.006	38.212	-0.025	-0.025	0.000	0.000	0.000
183	A	201	ARG	1	0.851	0.907	42.270	0.499	0.499	0.000	0.000	0.000
184	A	202	SER	0	-0.003	-0.005	40.583	-0.026	-0.026	0.000	0.000	0.000
185	A	203	TYR	0	0.041	0.018	42.253	0.019	0.019	0.000	0.000	0.000
186	A	204	VAL	0	-0.008	-0.012	40.393	-0.037	-0.037	0.000	0.000	0.000
187	A	205	MET	0	-0.026	0.010	43.087	0.026	0.026	0.000	0.000	0.000
188	A	206	PRO	0	0.020	0.002	43.495	-0.028	-0.028	0.000	0.000	0.000
189	A	207	ASN	0	-0.041	-0.036	41.572	0.021	0.021	0.000	0.000	0.000
190	A	208	ALA	0	-0.016	-0.016	44.585	0.012	0.012	0.000	0.000	0.000
191	A	209	PRO	0	0.005	-0.010	48.315	-0.009	-0.009	0.000	0.000	0.000
192	A	210	VAL	0	-0.039	-0.015	48.797	0.001	0.001	0.000	0.000	0.000
193	A	211	ASP	-1	-0.837	-0.890	52.122	-0.300	-0.300	0.000	0.000	0.000
194	A	212	GLU	-1	-0.843	-0.935	54.979	-0.328	-0.328	0.000	0.000	0.000
195	A	213	THR	0	-0.102	-0.067	56.053	-0.001	-0.001	0.000	0.000	0.000
196	A	214	ILE	0	-0.036	-0.009	53.724	0.004	0.004	0.000	0.000	0.000
197	A	215	PRO	0	-0.019	-0.003	54.681	-0.013	-0.013	0.000	0.000	0.000
198	A	216	LEU	0	0.041	0.008	49.920	-0.008	-0.008	0.000	0.000	0.000
199	A	217	GLU	-1	-0.874	-0.949	50.136	-0.379	-0.379	0.000	0.000	0.000
200	A	218	ARG	1	0.922	0.955	50.789	0.312	0.312	0.000	0.000	0.000
201	A	219	PHE	0	-0.008	0.001	47.261	-0.001	-0.001	0.000	0.000	0.000
202	A	220	LEU	0	-0.031	-0.001	46.106	-0.029	-0.029	0.000	0.000	0.000
203	A	221	VAL	0	-0.003	-0.002	41.629	0.015	0.015	0.000	0.000	0.000
204	A	222	PRO	0	0.059	0.023	41.810	-0.022	-0.022	0.000	0.000	0.000
205	A	223	ILE	0	0.004	0.024	36.682	-0.009	-0.009	0.000	0.000	0.000
206	A	224	GLU	-1	-0.761	-0.860	36.472	-0.630	-0.630	0.000	0.000	0.000
207	A	225	SER	0	-0.069	-0.051	36.386	-0.021	-0.021	0.000	0.000	0.000
208	A	226	ILE	0	0.050	0.021	35.143	-0.009	-0.009	0.000	0.000	0.000
209	A	227	GLU	-1	-0.817	-0.884	32.735	-0.880	-0.880	0.000	0.000	0.000
210	A	228	ARG	1	0.820	0.884	31.959	0.599	0.599	0.000	0.000	0.000
211	A	229	ALA	0	-0.026	-0.007	32.897	-0.004	-0.004	0.000	0.000	0.000
212	A	230	SER	0	-0.048	-0.046	31.823	-0.021	-0.021	0.000	0.000	0.000
213	A	231	GLY	0	-0.016	0.002	28.053	-0.061	-0.061	0.000	0.000	0.000
214	A	232	LEU	0	-0.070	-0.022	27.333	-0.115	-0.115	0.000	0.000	0.000
215	A	233	LEU	0	-0.011	-0.016	27.032	0.056	0.056	0.000	0.000	0.000
216	A	234	PHE	0	-0.010	-0.025	30.381	-0.043	-0.043	0.000	0.000	0.000
217	A	235	VAL	0	0.036	0.006	33.220	-0.001	-0.001	0.000	0.000	0.000
218	A	236	PRO	0	0.003	-0.008	29.967	0.014	0.014	0.000	0.000	0.000
219	A	237	ASN	0	-0.003	-0.005	28.010	-0.039	-0.039	0.000	0.000	0.000
220	A	238	ILE	0	-0.011	-0.002	31.370	0.007	0.007	0.000	0.000	0.000
221	A	239	LEU	0	0.005	0.003	34.731	0.029	0.029	0.000	0.000	0.000
222	A	240	ALA	0	-0.058	-0.006	31.258	0.018	0.018	0.000	0.000	0.000
223	A	241	ARG	1	0.887	0.931	32.955	0.899	0.899	0.000	0.000	0.000
224	A	242	ALA	0	0.039	0.028	36.313	0.035	0.035	0.000	0.000	0.000
225	A	243	GLY	0	0.023	0.019	39.083	-0.010	-0.010	0.000	0.000	0.000
226	A	244	ASN	0	-0.014	-0.021	39.300	0.012	0.012	0.000	0.000	0.000
227	A	245	LEU	0	-0.002	0.004	41.759	0.018	0.018	0.000	0.000	0.000
228	A	246	LYS	1	0.743	0.863	41.382	0.543	0.543	0.000	0.000	0.000
229	A	247	ALA	-1	-0.820	-0.905	43.962	-0.478	-0.478	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:GLU)