FMO DATABASE

FMODB ID: 8QRMY

Calculation Name: 3TY2-A-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: 3TY2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KI21

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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2968932.094862
FMO2-HF: Nuclear repulsion	2873194.430689
FMO2-HF: Total energy	-95737.664174
FMO2-MP2: Total energy	-96016.965476

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:11:LYS)

Summations of interaction energy for fragment #1(A:11:LYS)

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.
-530.357	-527.419	18.449	-10.687	-10.7	-0.136

Interaction energy analysis for fragmet #1(A:11:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.665 / q_NPA : 1.814

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	13	ARG	1	0.834	0.904	3.160	63.778	66.116	0.070	-1.074	-1.334	-0.007
26	A	36	ASP	-1	-0.931	-0.935	4.157	-72.820	-72.675	-0.001	-0.026	-0.118	0.000
27	A	37	LEU	0	-0.044	-0.020	4.630	-5.377	-5.196	-0.001	-0.015	-0.165	0.000
28	A	38	GLY	0	-0.021	-0.017	2.331	-12.053	-11.274	1.391	-0.920	-1.250	-0.005
29	A	39	GLU	-1	-0.901	-0.932	1.681	-172.735	-173.319	16.991	-8.639	-7.768	-0.124
30	A	40	VAL	0	-0.015	-0.007	4.414	9.012	9.091	-0.001	-0.013	-0.065	0.000
4	A	14	LEU	0	-0.020	-0.016	5.866	8.598	8.598	0.000	0.000	0.000	0.000
5	A	15	LEU	0	0.021	0.024	8.533	0.438	0.438	0.000	0.000	0.000	0.000
6	A	16	LEU	0	-0.018	-0.006	10.644	2.134	2.134	0.000	0.000	0.000	0.000
7	A	17	SER	0	-0.003	-0.026	13.913	1.681	1.681	0.000	0.000	0.000	0.000
8	A	18	ASN	0	-0.021	-0.036	17.727	-0.129	-0.129	0.000	0.000	0.000	0.000
9	A	19	ASP	-1	-0.759	-0.883	21.038	-23.373	-23.373	0.000	0.000	0.000	0.000
10	A	20	ASP	-1	-0.798	-0.904	23.746	-23.110	-23.110	0.000	0.000	0.000	0.000
11	A	21	GLY	0	-0.006	0.008	23.760	0.812	0.812	0.000	0.000	0.000	0.000
12	A	22	VAL	0	-0.043	-0.029	19.568	-0.646	-0.646	0.000	0.000	0.000	0.000
13	A	23	TYR	0	-0.008	-0.010	20.635	-0.688	-0.688	0.000	0.000	0.000	0.000
14	A	24	ALA	0	0.003	0.021	21.888	0.535	0.535	0.000	0.000	0.000	0.000
15	A	25	LYS	1	0.916	0.951	20.654	23.749	23.749	0.000	0.000	0.000	0.000
16	A	26	GLY	0	0.051	0.007	19.713	-1.235	-1.235	0.000	0.000	0.000	0.000
17	A	27	LEU	0	0.006	0.029	16.034	-1.323	-1.323	0.000	0.000	0.000	0.000
18	A	28	ALA	0	0.021	0.010	15.813	-2.368	-2.368	0.000	0.000	0.000	0.000
19	A	29	ILE	0	-0.050	-0.031	14.933	-2.122	-2.122	0.000	0.000	0.000	0.000
20	A	30	LEU	0	0.028	0.029	13.509	-1.714	-1.714	0.000	0.000	0.000	0.000
21	A	31	ALA	0	0.048	0.012	11.425	-3.048	-3.048	0.000	0.000	0.000	0.000
22	A	32	LYS	1	0.905	0.953	10.096	33.117	33.117	0.000	0.000	0.000	0.000
23	A	33	THR	0	-0.073	-0.045	10.433	-1.248	-1.248	0.000	0.000	0.000	0.000
24	A	34	LEU	0	0.020	-0.004	8.805	-1.903	-1.903	0.000	0.000	0.000	0.000
25	A	35	ALA	0	0.006	0.007	5.907	-6.104	-6.104	0.000	0.000	0.000	0.000
31	A	41	ASP	-1	-0.821	-0.877	7.691	-57.632	-57.632	0.000	0.000	0.000	0.000
32	A	42	VAL	0	-0.018	-0.019	10.890	2.306	2.306	0.000	0.000	0.000	0.000
33	A	43	VAL	0	0.031	0.016	13.857	1.461	1.461	0.000	0.000	0.000	0.000
34	A	44	ALA	0	0.011	0.021	17.268	0.474	0.474	0.000	0.000	0.000	0.000
35	A	45	PRO	0	0.052	0.022	20.258	0.533	0.533	0.000	0.000	0.000	0.000
36	A	46	ASP	-1	-0.897	-0.951	24.013	-22.123	-22.123	0.000	0.000	0.000	0.000
37	A	47	ARG	1	0.867	0.934	25.837	20.402	20.402	0.000	0.000	0.000	0.000
38	A	48	ASN	0	0.026	0.043	26.918	-0.305	-0.305	0.000	0.000	0.000	0.000
39	A	49	ARG	1	0.883	0.937	27.359	22.032	22.032	0.000	0.000	0.000	0.000
40	A	50	SER	0	0.038	-0.001	29.144	-0.186	-0.186	0.000	0.000	0.000	0.000
41	A	51	GLY	0	-0.025	-0.010	30.001	0.663	0.663	0.000	0.000	0.000	0.000
42	A	52	ALA	0	-0.044	-0.013	28.837	0.424	0.424	0.000	0.000	0.000	0.000
43	A	53	SER	0	0.038	0.021	29.720	0.077	0.077	0.000	0.000	0.000	0.000
44	A	54	ASN	0	-0.023	-0.022	27.553	-0.173	-0.173	0.000	0.000	0.000	0.000
45	A	55	SER	0	-0.053	-0.030	28.573	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	56	LEU	0	0.028	0.018	26.049	-0.833	-0.833	0.000	0.000	0.000	0.000
47	A	57	THR	0	-0.069	-0.070	29.221	1.126	1.126	0.000	0.000	0.000	0.000
48	A	58	LEU	0	-0.017	-0.010	30.543	-0.235	-0.235	0.000	0.000	0.000	0.000
49	A	59	ASN	0	-0.050	-0.023	32.920	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	60	ALA	0	-0.011	-0.010	33.902	0.581	0.581	0.000	0.000	0.000	0.000
51	A	61	PRO	0	0.000	0.011	30.857	-0.505	-0.505	0.000	0.000	0.000	0.000
52	A	62	LEU	0	0.014	0.009	26.454	0.302	0.302	0.000	0.000	0.000	0.000
53	A	63	HIS	0	-0.016	0.005	27.641	-0.833	-0.833	0.000	0.000	0.000	0.000
54	A	64	ILE	0	0.000	-0.008	21.063	-0.361	-0.361	0.000	0.000	0.000	0.000
55	A	65	LYS	1	0.817	0.891	22.582	23.544	23.544	0.000	0.000	0.000	0.000
56	A	66	ASN	0	0.038	0.017	17.863	-1.225	-1.225	0.000	0.000	0.000	0.000
57	A	67	LEU	0	-0.009	-0.003	18.553	1.739	1.739	0.000	0.000	0.000	0.000
58	A	68	GLU	-1	-0.927	-0.971	17.700	-27.297	-27.297	0.000	0.000	0.000	0.000
59	A	69	ASN	0	-0.049	-0.037	15.577	-0.936	-0.936	0.000	0.000	0.000	0.000
60	A	70	GLY	0	0.012	0.010	13.171	-2.430	-2.430	0.000	0.000	0.000	0.000
61	A	71	MET	0	-0.066	-0.009	13.865	-1.503	-1.503	0.000	0.000	0.000	0.000
62	A	72	ILE	0	0.025	0.016	15.247	2.200	2.200	0.000	0.000	0.000	0.000
63	A	73	SER	0	-0.026	-0.010	17.880	0.638	0.638	0.000	0.000	0.000	0.000
64	A	74	VAL	0	0.048	0.007	21.366	0.356	0.356	0.000	0.000	0.000	0.000
65	A	75	GLU	-1	-0.882	-0.914	23.972	-20.778	-20.778	0.000	0.000	0.000	0.000
66	A	76	GLY	0	-0.021	-0.015	26.634	0.849	0.849	0.000	0.000	0.000	0.000
67	A	77	THR	0	-0.078	-0.065	27.046	-0.299	-0.299	0.000	0.000	0.000	0.000
68	A	78	PRO	0	0.056	0.025	23.130	-0.668	-0.668	0.000	0.000	0.000	0.000
69	A	79	THR	0	0.019	0.024	22.180	-1.612	-1.612	0.000	0.000	0.000	0.000
70	A	80	ASP	-1	-0.726	-0.830	23.186	-23.591	-23.591	0.000	0.000	0.000	0.000
71	A	81	CYS	0	-0.088	-0.029	20.169	-0.605	-0.605	0.000	0.000	0.000	0.000
72	A	82	VAL	0	0.043	0.019	17.573	-1.528	-1.528	0.000	0.000	0.000	0.000
73	A	83	HIS	1	0.901	0.932	18.839	25.095	25.095	0.000	0.000	0.000	0.000
74	A	84	LEU	0	-0.010	0.005	20.470	-0.286	-0.286	0.000	0.000	0.000	0.000
75	A	85	ALA	0	-0.011	0.005	15.787	-0.584	-0.584	0.000	0.000	0.000	0.000
76	A	86	ILE	0	0.017	-0.006	14.822	-1.562	-1.562	0.000	0.000	0.000	0.000
77	A	87	THR	0	-0.097	-0.081	16.662	1.113	1.113	0.000	0.000	0.000	0.000
78	A	88	GLY	0	-0.006	-0.003	18.241	1.441	1.441	0.000	0.000	0.000	0.000
79	A	89	VAL	0	-0.060	-0.016	17.960	0.163	0.163	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.011	0.007	12.284	-0.308	-0.308	0.000	0.000	0.000	0.000
81	A	91	PRO	0	-0.039	-0.016	11.426	1.375	1.375	0.000	0.000	0.000	0.000
82	A	92	GLU	-1	-0.906	-0.953	6.832	-74.883	-74.883	0.000	0.000	0.000	0.000
83	A	93	MET	0	-0.028	0.001	10.166	2.430	2.430	0.000	0.000	0.000	0.000
84	A	94	PRO	0	-0.018	-0.013	8.719	-5.510	-5.510	0.000	0.000	0.000	0.000
85	A	95	ASP	-1	-0.808	-0.907	5.562	-80.378	-80.378	0.000	0.000	0.000	0.000
86	A	96	MET	0	-0.051	-0.025	9.048	4.246	4.246	0.000	0.000	0.000	0.000
87	A	97	VAL	0	-0.012	0.010	11.421	-2.130	-2.130	0.000	0.000	0.000	0.000
88	A	98	VAL	0	-0.023	-0.014	12.352	1.425	1.425	0.000	0.000	0.000	0.000
89	A	99	ALA	0	0.007	0.011	15.075	-0.211	-0.211	0.000	0.000	0.000	0.000
90	A	100	GLY	0	0.007	0.006	18.415	1.113	1.113	0.000	0.000	0.000	0.000
91	A	101	ILE	0	-0.101	-0.058	17.469	-1.259	-1.259	0.000	0.000	0.000	0.000
92	A	102	ASN	0	0.013	-0.020	20.215	0.027	0.027	0.000	0.000	0.000	0.000
93	A	103	ALA	0	-0.057	-0.027	23.819	0.114	0.114	0.000	0.000	0.000	0.000
94	A	104	GLY	0	0.038	0.018	26.717	0.897	0.897	0.000	0.000	0.000	0.000
95	A	105	PRO	0	-0.036	-0.015	27.481	-0.848	-0.848	0.000	0.000	0.000	0.000
96	A	106	ASN	0	-0.013	-0.018	26.428	0.813	0.813	0.000	0.000	0.000	0.000
97	A	107	LEU	0	-0.001	0.003	28.742	-0.708	-0.708	0.000	0.000	0.000	0.000
98	A	108	GLY	0	0.030	0.007	31.536	0.527	0.527	0.000	0.000	0.000	0.000
99	A	109	ASP	-1	-0.845	-0.941	32.792	-17.267	-17.267	0.000	0.000	0.000	0.000
100	A	110	ASP	-1	-0.775	-0.846	31.502	-18.803	-18.803	0.000	0.000	0.000	0.000
101	A	111	VAL	0	-0.026	-0.018	28.543	-0.491	-0.491	0.000	0.000	0.000	0.000
102	A	112	TRP	0	-0.021	0.008	29.830	-0.549	-0.549	0.000	0.000	0.000	0.000
103	A	113	TYR	0	-0.023	-0.006	32.228	0.109	0.109	0.000	0.000	0.000	0.000
104	A	114	SER	0	-0.004	0.004	27.107	-0.616	-0.616	0.000	0.000	0.000	0.000
105	A	115	GLY	0	0.040	0.018	26.737	-0.289	-0.289	0.000	0.000	0.000	0.000
106	A	116	THR	0	-0.031	-0.029	21.752	-1.488	-1.488	0.000	0.000	0.000	0.000
107	A	117	VAL	0	0.016	-0.016	22.380	-1.234	-1.234	0.000	0.000	0.000	0.000
108	A	118	ALA	0	0.005	0.013	23.486	-0.725	-0.725	0.000	0.000	0.000	0.000
109	A	119	ALA	0	0.017	0.009	20.196	-0.521	-0.521	0.000	0.000	0.000	0.000
110	A	120	ALA	0	0.008	0.002	19.010	-1.386	-1.386	0.000	0.000	0.000	0.000
111	A	121	MET	0	-0.051	-0.030	20.063	-0.230	-0.230	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.832	-0.903	21.537	-25.964	-25.964	0.000	0.000	0.000	0.000
113	A	123	GLY	0	-0.002	-0.016	17.976	-0.567	-0.567	0.000	0.000	0.000	0.000
114	A	124	ARG	1	0.888	0.958	17.573	27.160	27.160	0.000	0.000	0.000	0.000
115	A	125	PHE	0	-0.076	-0.036	19.823	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	126	LEU	0	-0.016	-0.005	18.464	1.124	1.124	0.000	0.000	0.000	0.000
117	A	127	GLY	0	-0.044	-0.030	17.439	-0.874	-0.874	0.000	0.000	0.000	0.000
118	A	128	LEU	0	-0.018	0.010	12.530	-0.294	-0.294	0.000	0.000	0.000	0.000
119	A	129	PRO	0	0.009	0.015	13.075	2.414	2.414	0.000	0.000	0.000	0.000
120	A	130	ALA	0	-0.003	-0.007	15.076	-2.076	-2.076	0.000	0.000	0.000	0.000
121	A	131	LEU	0	-0.031	-0.018	14.678	1.717	1.717	0.000	0.000	0.000	0.000
122	A	132	ALA	0	0.024	0.022	17.857	-0.627	-0.627	0.000	0.000	0.000	0.000
123	A	133	VAL	0	0.001	-0.001	17.557	0.532	0.532	0.000	0.000	0.000	0.000
124	A	134	SER	0	0.004	0.009	20.937	0.230	0.230	0.000	0.000	0.000	0.000
125	A	135	LEU	0	-0.035	0.005	23.837	-0.259	-0.259	0.000	0.000	0.000	0.000
126	A	136	GLY	0	0.012	0.000	25.416	0.612	0.612	0.000	0.000	0.000	0.000
127	A	137	GLY	0	-0.033	-0.018	29.103	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.910	-0.973	31.704	-17.160	-17.160	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.051	-0.026	31.581	0.163	0.163	0.000	0.000	0.000	0.000
130	A	140	PHE	0	-0.020	-0.003	26.322	-0.272	-0.272	0.000	0.000	0.000	0.000
131	A	141	ARG	1	0.923	0.958	26.498	18.704	18.704	0.000	0.000	0.000	0.000
132	A	142	TYR	0	-0.045	-0.019	24.333	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	143	TYR	0	0.059	0.025	20.523	-0.542	-0.542	0.000	0.000	0.000	0.000
134	A	144	GLU	-1	-0.834	-0.928	18.862	-28.121	-28.121	0.000	0.000	0.000	0.000
135	A	145	THR	0	-0.049	-0.036	19.081	-1.530	-1.530	0.000	0.000	0.000	0.000
136	A	146	ALA	0	0.025	0.012	20.160	-0.749	-0.749	0.000	0.000	0.000	0.000
137	A	147	ALA	0	0.018	0.010	15.266	-1.174	-1.174	0.000	0.000	0.000	0.000
138	A	148	LYS	1	0.904	0.965	15.147	28.657	28.657	0.000	0.000	0.000	0.000
139	A	149	VAL	0	-0.002	-0.001	16.565	-0.870	-0.870	0.000	0.000	0.000	0.000
140	A	150	VAL	0	0.018	0.003	13.511	-0.691	-0.691	0.000	0.000	0.000	0.000
141	A	151	TYR	0	-0.045	-0.040	9.375	0.580	0.580	0.000	0.000	0.000	0.000
142	A	152	GLN	0	-0.022	-0.008	12.647	-0.872	-0.872	0.000	0.000	0.000	0.000
143	A	153	LEU	0	-0.007	0.000	15.127	-0.231	-0.231	0.000	0.000	0.000	0.000
144	A	154	ILE	0	0.032	0.014	9.191	0.110	0.110	0.000	0.000	0.000	0.000
145	A	155	GLN	0	0.017	0.006	9.852	1.712	1.712	0.000	0.000	0.000	0.000
146	A	156	ARG	1	0.804	0.915	11.453	32.929	32.929	0.000	0.000	0.000	0.000
147	A	157	ILE	0	0.047	0.015	11.653	0.727	0.727	0.000	0.000	0.000	0.000
148	A	158	GLU	-1	-0.937	-0.972	5.786	-73.765	-73.765	0.000	0.000	0.000	0.000
149	A	159	LYS	1	0.835	0.922	9.961	44.061	44.061	0.000	0.000	0.000	0.000
150	A	160	ASP	-1	-0.931	-0.958	12.789	-28.781	-28.781	0.000	0.000	0.000	0.000
151	A	161	PRO	0	-0.005	-0.002	13.740	0.224	0.224	0.000	0.000	0.000	0.000
152	A	162	LEU	0	0.029	0.023	15.661	2.228	2.228	0.000	0.000	0.000	0.000
153	A	163	PRO	0	-0.004	-0.003	16.720	-1.166	-1.166	0.000	0.000	0.000	0.000
154	A	164	PRO	0	0.050	0.023	15.502	-0.309	-0.309	0.000	0.000	0.000	0.000
155	A	165	SER	0	-0.029	-0.007	16.691	-0.688	-0.688	0.000	0.000	0.000	0.000
156	A	166	THR	0	0.010	-0.010	18.521	1.763	1.763	0.000	0.000	0.000	0.000
157	A	167	ILE	0	0.041	0.025	18.996	-1.467	-1.467	0.000	0.000	0.000	0.000
158	A	168	LEU	0	-0.042	-0.017	18.974	1.348	1.348	0.000	0.000	0.000	0.000
159	A	169	ASN	0	-0.002	-0.006	21.175	-1.441	-1.441	0.000	0.000	0.000	0.000
160	A	170	ILE	0	-0.013	-0.007	19.104	0.599	0.599	0.000	0.000	0.000	0.000
161	A	171	ASN	0	-0.027	-0.019	23.222	0.213	0.213	0.000	0.000	0.000	0.000
162	A	172	VAL	0	0.041	0.008	21.660	0.060	0.060	0.000	0.000	0.000	0.000
163	A	173	PRO	0	0.055	0.021	25.145	0.274	0.274	0.000	0.000	0.000	0.000
164	A	174	ASP	-1	-0.792	-0.886	26.669	-22.327	-22.327	0.000	0.000	0.000	0.000
165	A	175	LEU	0	-0.014	-0.001	27.164	0.787	0.787	0.000	0.000	0.000	0.000
166	A	176	PRO	0	0.050	0.035	26.253	-1.304	-1.304	0.000	0.000	0.000	0.000
167	A	177	TYR	0	0.013	-0.027	20.771	0.331	0.331	0.000	0.000	0.000	0.000
168	A	178	GLU	-1	-0.971	-0.985	24.836	-21.099	-21.099	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.940	-0.976	27.503	-18.505	-18.505	0.000	0.000	0.000	0.000
170	A	180	LEU	0	-0.053	-0.020	24.276	0.499	0.499	0.000	0.000	0.000	0.000
171	A	181	LYS	1	0.899	0.941	28.482	18.956	18.956	0.000	0.000	0.000	0.000
172	A	182	GLY	0	0.009	0.018	26.995	0.316	0.316	0.000	0.000	0.000	0.000
173	A	183	PHE	0	-0.033	-0.022	21.296	-0.379	-0.379	0.000	0.000	0.000	0.000
174	A	184	GLU	-1	-0.869	-0.940	26.105	-18.807	-18.807	0.000	0.000	0.000	0.000
175	A	185	VAL	0	-0.020	-0.007	25.643	-0.479	-0.479	0.000	0.000	0.000	0.000
176	A	186	THR	0	-0.021	-0.008	28.068	0.623	0.623	0.000	0.000	0.000	0.000
177	A	187	ARG	1	0.804	0.867	29.671	16.445	16.445	0.000	0.000	0.000	0.000
178	A	188	LEU	0	0.009	0.008	29.856	0.033	0.033	0.000	0.000	0.000	0.000
179	A	189	GLY	0	0.004	-0.003	33.050	0.495	0.495	0.000	0.000	0.000	0.000
180	A	190	THR	0	-0.020	-0.021	36.177	-0.141	-0.141	0.000	0.000	0.000	0.000
181	A	191	ARG	1	0.802	0.873	34.262	17.691	17.691	0.000	0.000	0.000	0.000
182	A	192	HIS	0	-0.042	-0.017	40.189	0.492	0.492	0.000	0.000	0.000	0.000
183	A	193	ARG	1	0.902	0.933	42.557	13.192	13.192	0.000	0.000	0.000	0.000
184	A	194	ALA	0	0.022	0.015	41.543	-0.040	-0.040	0.000	0.000	0.000	0.000
185	A	195	GLU	-1	-0.886	-0.945	43.122	-13.504	-13.504	0.000	0.000	0.000	0.000
186	A	196	PRO	0	-0.041	-0.028	45.133	-0.063	-0.063	0.000	0.000	0.000	0.000
187	A	197	THR	0	-0.058	-0.034	45.841	-0.094	-0.094	0.000	0.000	0.000	0.000
188	A	198	ILE	0	0.042	0.018	44.239	0.373	0.373	0.000	0.000	0.000	0.000
189	A	199	ARG	1	0.907	0.957	47.382	11.599	11.599	0.000	0.000	0.000	0.000
190	A	200	GLN	0	0.019	0.012	46.496	0.019	0.019	0.000	0.000	0.000	0.000
191	A	201	ILE	0	-0.027	-0.018	50.609	0.127	0.127	0.000	0.000	0.000	0.000
192	A	202	ASP	-1	-0.750	-0.879	49.115	-12.642	-12.642	0.000	0.000	0.000	0.000
193	A	203	PRO	0	-0.009	-0.023	49.147	0.255	0.255	0.000	0.000	0.000	0.000
194	A	204	ARG	1	0.866	0.942	48.451	12.935	12.935	0.000	0.000	0.000	0.000
195	A	205	GLY	0	0.018	0.019	54.420	0.173	0.173	0.000	0.000	0.000	0.000
196	A	206	HIS	1	0.862	0.930	51.996	11.990	11.990	0.000	0.000	0.000	0.000
197	A	207	PRO	0	-0.002	-0.005	52.183	-0.171	-0.171	0.000	0.000	0.000	0.000
198	A	208	ILE	0	-0.005	0.011	46.776	-0.109	-0.109	0.000	0.000	0.000	0.000
199	A	209	TYR	0	0.035	-0.002	47.004	0.352	0.352	0.000	0.000	0.000	0.000
200	A	210	TRP	0	0.006	0.019	39.614	-0.399	-0.399	0.000	0.000	0.000	0.000
201	A	211	VAL	0	0.014	0.010	39.750	0.378	0.378	0.000	0.000	0.000	0.000
202	A	212	GLY	0	0.022	0.024	41.734	-0.050	-0.050	0.000	0.000	0.000	0.000
203	A	213	ALA	0	0.006	0.002	39.616	-0.381	-0.381	0.000	0.000	0.000	0.000
204	A	214	ALA	0	0.052	0.017	36.860	0.292	0.292	0.000	0.000	0.000	0.000
205	A	215	GLY	0	0.047	0.031	38.944	0.129	0.129	0.000	0.000	0.000	0.000
206	A	216	PRO	0	0.006	0.014	40.058	-0.448	-0.448	0.000	0.000	0.000	0.000
207	A	217	GLU	-1	-0.845	-0.927	37.132	-16.700	-16.700	0.000	0.000	0.000	0.000
208	A	218	GLN	0	-0.059	-0.026	40.729	0.614	0.614	0.000	0.000	0.000	0.000
209	A	219	ASP	-1	-0.857	-0.895	39.818	-15.826	-15.826	0.000	0.000	0.000	0.000
210	A	220	SER	0	0.078	0.015	38.356	-0.584	-0.584	0.000	0.000	0.000	0.000
211	A	221	GLY	0	0.006	0.017	39.407	0.092	0.092	0.000	0.000	0.000	0.000
212	A	222	PRO	0	0.010	-0.009	37.894	-0.459	-0.459	0.000	0.000	0.000	0.000
213	A	223	GLY	0	0.045	0.032	34.274	0.159	0.159	0.000	0.000	0.000	0.000
214	A	224	THR	0	-0.063	-0.028	33.648	-0.533	-0.533	0.000	0.000	0.000	0.000
215	A	225	ASP	-1	-0.760	-0.884	30.285	-19.626	-19.626	0.000	0.000	0.000	0.000
216	A	226	PHE	0	0.007	0.005	31.851	-0.284	-0.284	0.000	0.000	0.000	0.000
217	A	227	PHE	0	0.008	0.010	34.577	0.203	0.203	0.000	0.000	0.000	0.000
218	A	228	ALA	0	0.041	0.029	30.496	0.144	0.144	0.000	0.000	0.000	0.000
219	A	229	MET	0	-0.014	0.005	28.658	-0.292	-0.292	0.000	0.000	0.000	0.000
220	A	230	ASN	0	-0.053	-0.026	31.755	-0.115	-0.115	0.000	0.000	0.000	0.000
221	A	231	HIS	1	0.764	0.872	34.059	17.527	17.527	0.000	0.000	0.000	0.000
222	A	232	HIS	0	0.016	0.009	31.137	-0.229	-0.229	0.000	0.000	0.000	0.000
223	A	233	CYS	0	-0.046	-0.007	29.169	-0.532	-0.532	0.000	0.000	0.000	0.000
224	A	234	VAL	0	-0.004	-0.009	22.802	-0.070	-0.070	0.000	0.000	0.000	0.000
225	A	235	SER	0	0.006	0.026	26.252	0.091	0.091	0.000	0.000	0.000	0.000
226	A	236	ILE	0	0.005	-0.011	21.722	-1.056	-1.056	0.000	0.000	0.000	0.000
227	A	237	THR	0	0.010	0.006	25.108	0.681	0.681	0.000	0.000	0.000	0.000
228	A	238	PRO	0	-0.011	0.001	24.475	-0.902	-0.902	0.000	0.000	0.000	0.000
229	A	239	LEU	0	-0.006	-0.006	24.698	1.100	1.100	0.000	0.000	0.000	0.000
230	A	240	ARG	1	0.904	0.952	25.265	18.555	18.555	0.000	0.000	0.000	0.000
231	A	241	VAL	0	0.030	0.002	23.526	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	242	ASP	-1	-0.807	-0.866	26.886	-18.668	-18.668	0.000	0.000	0.000	0.000
233	A	243	LEU	0	0.019	0.004	30.248	0.122	0.122	0.000	0.000	0.000	0.000
234	A	244	THR	0	-0.051	-0.030	33.255	0.769	0.769	0.000	0.000	0.000	0.000
235	A	245	HIS	0	-0.057	-0.035	35.569	0.099	0.099	0.000	0.000	0.000	0.000
236	A	246	TYR	0	-0.011	-0.042	33.320	0.687	0.687	0.000	0.000	0.000	0.000
237	A	247	GLU	-1	-0.901	-0.943	36.928	-16.319	-16.319	0.000	0.000	0.000	0.000
238	A	248	ALA	0	-0.005	0.007	41.030	0.417	0.417	0.000	0.000	0.000	0.000
239	A	249	PHE	0	-0.009	-0.009	39.266	0.356	0.356	0.000	0.000	0.000	0.000
240	A	250	ASP	-1	-0.889	-0.935	43.862	-13.454	-13.454	0.000	0.000	0.000	0.000
241	A	251	GLN	0	-0.053	-0.034	46.943	0.470	0.470	0.000	0.000	0.000	0.000
242	A	252	LEU	0	0.028	0.019	44.621	0.311	0.311	0.000	0.000	0.000	0.000
243	A	253	ALA	0	0.043	0.015	47.199	0.247	0.247	0.000	0.000	0.000	0.000
244	A	254	SER	0	-0.048	-0.024	48.995	0.375	0.375	0.000	0.000	0.000	0.000
245	A	255	TRP	0	-0.042	-0.029	51.037	0.233	0.233	0.000	0.000	0.000	0.000
246	A	256	VAL	0	0.026	0.004	49.156	0.186	0.186	0.000	0.000	0.000	0.000
247	A	257	LYS	1	0.966	0.979	51.390	12.249	12.249	0.000	0.000	0.000	0.000
248	A	258	ARG	1	0.893	0.939	53.955	11.666	11.666	0.000	0.000	0.000	0.000
249	A	259	LEU	0	-0.074	-0.017	53.519	0.140	0.140	0.000	0.000	0.000	0.000
250	A	260	GLU	-1	-0.993	-1.000	53.438	-11.647	-11.647	0.000	0.000	0.000	0.000
251	A	261	MET	-1	-0.994	-0.967	57.805	-10.087	-10.087	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:LYS)