FMO DATABASE

FMODB ID: RMK78

Calculation Name: 4XKA-A-Xray547

Preferred Name:

Target Type:

Ligand Name: tris(hydroxyethyl)aminomethane

Ligand 3-letter code: TAM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XKA

Chain ID: A

ChEMBL ID:

UniProt ID: P54651

Base Structure: X-ray

Registration Date: 2025-10-04

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	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2560979.209897
FMO2-HF: Nuclear repulsion	2476289.63534
FMO2-HF: Total energy	-84689.574557
FMO2-MP2: Total energy	-84937.268166

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:5:GLN)

Summations of interaction energy for fragment #1(A:5:GLN)

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.
-166.339	-165.642	11.952	-6.302	-6.346	-0.066

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.783 / q_NPA : 0.874

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	7	GLU	-1	-0.835	-0.877	1.810	-78.195	-78.186	11.956	-6.130	-5.835	-0.066
4	A	8	ARG	1	0.897	0.921	4.802	28.942	29.012	-0.001	-0.007	-0.062	0.000
85	A	89	LYS	1	0.890	0.919	3.480	49.122	49.370	-0.001	-0.111	-0.136	0.000
159	A	163	ALA	0	-0.009	0.003	4.366	-8.827	-8.787	-0.001	-0.027	-0.011	0.000
160	A	164	LEU	0	0.013	0.009	4.094	5.657	5.987	-0.001	-0.027	-0.302	0.000
5	A	9	PHE	0	-0.008	0.001	6.659	0.683	0.683	0.000	0.000	0.000	0.000
6	A	10	THR	0	0.028	0.024	11.577	0.599	0.599	0.000	0.000	0.000	0.000
7	A	11	PHE	0	-0.023	-0.013	15.363	-0.259	-0.259	0.000	0.000	0.000	0.000
8	A	12	GLN	0	-0.006	-0.004	17.693	0.080	0.080	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.006	-0.001	20.090	0.133	0.133	0.000	0.000	0.000	0.000
10	A	14	GLU	-1	-0.805	-0.914	23.475	-12.066	-12.066	0.000	0.000	0.000	0.000
11	A	15	ILE	0	0.005	0.014	20.067	0.366	0.366	0.000	0.000	0.000	0.000
12	A	16	ASN	0	0.038	0.013	19.873	-0.113	-0.113	0.000	0.000	0.000	0.000
13	A	17	GLN	0	-0.007	0.026	23.134	0.366	0.366	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.002	-0.003	25.100	0.291	0.291	0.000	0.000	0.000	0.000
15	A	19	MET	0	-0.019	-0.012	19.465	0.156	0.156	0.000	0.000	0.000	0.000
16	A	20	SER	0	-0.018	-0.022	24.874	0.162	0.162	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.021	-0.007	27.098	0.314	0.314	0.000	0.000	0.000	0.000
18	A	22	ILE	0	-0.047	-0.017	26.626	0.344	0.344	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.022	0.001	23.859	0.113	0.113	0.000	0.000	0.000	0.000
20	A	24	ASN	0	-0.043	-0.017	27.785	0.199	0.199	0.000	0.000	0.000	0.000
21	A	25	THR	0	-0.065	-0.037	31.191	0.478	0.478	0.000	0.000	0.000	0.000
22	A	26	PHE	0	-0.004	-0.005	33.909	-0.108	-0.108	0.000	0.000	0.000	0.000
23	A	27	TYR	0	-0.004	-0.027	34.452	0.092	0.092	0.000	0.000	0.000	0.000
24	A	28	SER	0	0.009	0.008	36.377	-0.181	-0.181	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.007	0.006	37.822	0.083	0.083	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.964	0.964	32.803	9.475	9.475	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.802	-0.878	32.906	-8.835	-8.835	0.000	0.000	0.000	0.000
28	A	32	VAL	0	0.001	0.004	32.252	-0.125	-0.125	0.000	0.000	0.000	0.000
29	A	33	PHE	0	0.045	0.021	27.793	-0.117	-0.117	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.030	0.000	29.109	-0.319	-0.319	0.000	0.000	0.000	0.000
31	A	35	ARG	1	0.839	0.900	30.920	9.300	9.300	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.816	-0.901	28.523	-10.375	-10.375	0.000	0.000	0.000	0.000
33	A	37	LEU	0	-0.032	-0.012	24.099	-0.332	-0.332	0.000	0.000	0.000	0.000
34	A	38	ILE	0	0.006	0.004	27.183	-0.262	-0.262	0.000	0.000	0.000	0.000
35	A	39	SER	0	-0.003	0.002	29.900	0.174	0.174	0.000	0.000	0.000	0.000
36	A	40	ASN	0	-0.035	-0.027	23.912	0.325	0.325	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.022	0.023	25.786	-0.318	-0.318	0.000	0.000	0.000	0.000
38	A	42	SER	0	0.020	0.007	26.787	0.089	0.089	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.922	-0.956	27.151	-11.121	-11.121	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.055	-0.027	23.885	-0.114	-0.114	0.000	0.000	0.000	0.000
41	A	45	LEU	0	-0.007	0.009	25.565	-0.146	-0.146	0.000	0.000	0.000	0.000
42	A	46	ASP	-1	-0.832	-0.886	28.294	-9.921	-9.921	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.885	0.947	24.040	12.931	12.931	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.029	0.023	24.550	0.096	0.096	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.896	0.945	27.267	9.595	9.595	0.000	0.000	0.000	0.000
46	A	50	TYR	0	-0.025	-0.005	29.999	0.276	0.276	0.000	0.000	0.000	0.000
47	A	51	GLN	0	0.010	0.000	24.215	0.063	0.063	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.032	-0.029	29.700	0.259	0.259	0.000	0.000	0.000	0.000
49	A	53	LEU	0	-0.064	-0.029	31.694	0.311	0.311	0.000	0.000	0.000	0.000
50	A	54	THR	0	-0.087	-0.033	31.913	0.331	0.331	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.817	-0.897	29.351	-10.555	-10.555	0.000	0.000	0.000	0.000
52	A	56	ALA	0	0.016	0.008	30.694	-0.306	-0.306	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.055	-0.045	29.051	-0.325	-0.325	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.002	0.001	26.074	-0.475	-0.475	0.000	0.000	0.000	0.000
55	A	59	LEU	0	0.025	-0.006	25.723	-0.522	-0.522	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.947	-0.967	26.518	-10.970	-10.970	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.081	-0.045	21.570	0.034	0.034	0.000	0.000	0.000	0.000
58	A	62	LYS	1	0.887	0.941	22.855	13.107	13.107	0.000	0.000	0.000	0.000
59	A	63	THR	0	0.050	0.040	25.289	0.075	0.075	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.879	-0.932	27.723	-11.310	-11.310	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.020	0.012	28.096	-0.432	-0.432	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.872	-0.947	28.359	-10.591	-10.591	0.000	0.000	0.000	0.000
63	A	67	ILE	0	0.034	0.011	27.520	-0.513	-0.513	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.825	0.917	26.303	11.618	11.618	0.000	0.000	0.000	0.000
65	A	69	ILE	0	0.015	0.005	26.429	-0.457	-0.457	0.000	0.000	0.000	0.000
66	A	70	ILE	0	0.006	-0.013	24.142	0.433	0.433	0.000	0.000	0.000	0.000
67	A	71	PRO	0	-0.020	0.010	26.183	-0.440	-0.440	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.848	-0.927	25.098	-12.103	-12.103	0.000	0.000	0.000	0.000
69	A	73	LYS	1	0.875	0.908	26.942	9.162	9.162	0.000	0.000	0.000	0.000
70	A	74	THR	0	-0.020	0.003	26.986	0.142	0.142	0.000	0.000	0.000	0.000
71	A	75	ALA	0	-0.026	-0.018	22.388	-0.200	-0.200	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.827	0.905	23.496	10.765	10.765	0.000	0.000	0.000	0.000
73	A	77	THR	0	-0.004	0.000	20.891	-0.340	-0.340	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.000	-0.002	24.200	0.650	0.650	0.000	0.000	0.000	0.000
75	A	79	THR	0	-0.018	-0.002	21.210	-0.840	-0.840	0.000	0.000	0.000	0.000
76	A	80	LEU	0	-0.023	-0.017	22.888	0.809	0.809	0.000	0.000	0.000	0.000
77	A	81	ILE	0	-0.011	-0.011	21.553	-0.860	-0.860	0.000	0.000	0.000	0.000
78	A	82	ASP	-1	-0.790	-0.899	22.793	-13.714	-13.714	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.020	-0.036	22.715	-0.598	-0.598	0.000	0.000	0.000	0.000
80	A	84	GLY	0	0.035	0.005	23.956	0.392	0.392	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.064	-0.041	21.778	-0.342	-0.342	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.071	0.042	19.163	-0.436	-0.436	0.000	0.000	0.000	0.000
83	A	87	MET	0	-0.083	-0.038	15.565	0.741	0.741	0.000	0.000	0.000	0.000
84	A	88	THR	0	0.031	-0.002	13.359	-1.199	-1.199	0.000	0.000	0.000	0.000
86	A	90	THR	0	-0.008	-0.016	10.462	-0.446	-0.446	0.000	0.000	0.000	0.000
87	A	91	ASP	-1	-0.828	-0.893	12.434	-16.296	-16.296	0.000	0.000	0.000	0.000
88	A	92	MET	0	-0.020	0.013	11.835	0.112	0.112	0.000	0.000	0.000	0.000
89	A	93	VAL	0	0.009	0.000	9.816	0.530	0.530	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.836	0.928	12.781	17.353	17.353	0.000	0.000	0.000	0.000
91	A	95	ASN	0	-0.024	-0.034	16.297	1.163	1.163	0.000	0.000	0.000	0.000
92	A	96	LEU	0	0.028	0.032	14.903	0.850	0.850	0.000	0.000	0.000	0.000
93	A	97	GLY	0	0.052	0.045	15.666	0.055	0.055	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.094	-0.061	16.464	0.671	0.671	0.000	0.000	0.000	0.000
95	A	99	ILE	0	-0.012	-0.003	19.176	0.417	0.417	0.000	0.000	0.000	0.000
96	A	100	ALA	0	0.037	0.020	22.325	0.273	0.273	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.949	0.967	23.676	11.443	11.443	0.000	0.000	0.000	0.000
98	A	102	SER	0	0.038	0.013	27.489	-0.175	-0.175	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.036	0.018	29.950	0.040	0.040	0.000	0.000	0.000	0.000
100	A	104	THR	0	0.020	-0.011	26.815	0.255	0.255	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.855	0.944	25.091	11.477	11.477	0.000	0.000	0.000	0.000
102	A	106	ASN	0	0.053	0.020	29.550	-0.125	-0.125	0.000	0.000	0.000	0.000
103	A	107	PHE	0	0.015	0.014	30.716	0.164	0.164	0.000	0.000	0.000	0.000
104	A	108	MET	0	0.012	0.025	27.771	0.054	0.054	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.934	-0.950	31.245	-8.909	-8.909	0.000	0.000	0.000	0.000
106	A	110	GLN	0	-0.020	-0.014	34.222	0.079	0.079	0.000	0.000	0.000	0.000
107	A	111	LEU	0	-0.042	-0.012	31.079	0.163	0.163	0.000	0.000	0.000	0.000
108	A	112	GLN	0	-0.034	-0.046	30.396	-0.038	-0.038	0.000	0.000	0.000	0.000
109	A	113	SER	0	-0.099	-0.051	34.649	0.226	0.226	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.005	0.008	37.524	0.232	0.232	0.000	0.000	0.000	0.000
111	A	115	ALA	0	-0.044	-0.017	39.204	0.151	0.151	0.000	0.000	0.000	0.000
112	A	116	ALA	0	-0.031	-0.012	36.732	0.099	0.099	0.000	0.000	0.000	0.000
113	A	117	ASP	-1	-0.731	-0.838	36.923	-8.713	-8.713	0.000	0.000	0.000	0.000
114	A	118	ILE	0	0.041	0.004	31.315	-0.144	-0.144	0.000	0.000	0.000	0.000
115	A	119	SER	0	-0.077	-0.059	33.128	-0.248	-0.248	0.000	0.000	0.000	0.000
116	A	120	MET	0	-0.007	0.020	35.120	0.050	0.050	0.000	0.000	0.000	0.000
117	A	121	ILE	0	-0.020	-0.005	27.524	-0.077	-0.077	0.000	0.000	0.000	0.000
118	A	122	GLY	0	0.058	0.026	29.449	-0.262	-0.262	0.000	0.000	0.000	0.000
119	A	123	GLN	0	-0.033	-0.010	30.216	-0.105	-0.105	0.000	0.000	0.000	0.000
120	A	124	PHE	0	-0.035	-0.019	29.758	0.042	0.042	0.000	0.000	0.000	0.000
121	A	125	GLY	0	-0.038	-0.025	26.673	-0.280	-0.280	0.000	0.000	0.000	0.000
122	A	126	VAL	0	0.000	0.009	24.217	-0.512	-0.512	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.083	0.033	25.851	-0.124	-0.124	0.000	0.000	0.000	0.000
124	A	128	PHE	0	-0.002	0.016	18.642	0.269	0.269	0.000	0.000	0.000	0.000
125	A	129	TYR	0	0.011	-0.025	19.304	0.273	0.273	0.000	0.000	0.000	0.000
126	A	130	SER	0	0.009	-0.010	24.195	0.132	0.132	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.025	0.011	23.585	0.331	0.331	0.000	0.000	0.000	0.000
128	A	132	TYR	0	-0.012	-0.033	18.649	0.154	0.154	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.044	-0.014	25.494	0.343	0.343	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.042	-0.030	27.419	0.365	0.365	0.000	0.000	0.000	0.000
131	A	135	ALA	0	0.021	0.024	23.217	0.011	0.011	0.000	0.000	0.000	0.000
132	A	136	ASP	-1	-0.850	-0.922	23.423	-12.423	-12.423	0.000	0.000	0.000	0.000
133	A	137	THR	0	-0.061	-0.026	17.019	-0.693	-0.693	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.029	-0.002	18.577	0.628	0.628	0.000	0.000	0.000	0.000
135	A	139	ILE	0	0.029	0.022	13.353	-1.054	-1.054	0.000	0.000	0.000	0.000
136	A	140	VAL	0	-0.025	-0.023	14.774	1.591	1.591	0.000	0.000	0.000	0.000
137	A	141	HIS	0	0.001	-0.018	12.754	-0.830	-0.830	0.000	0.000	0.000	0.000
138	A	142	SER	0	-0.022	-0.025	13.670	2.038	2.038	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.890	0.947	13.828	17.873	17.873	0.000	0.000	0.000	0.000
140	A	144	ASN	0	-0.010	0.014	15.954	1.434	1.434	0.000	0.000	0.000	0.000
141	A	145	ASN	0	0.045	0.017	17.554	-0.860	-0.860	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.936	-0.962	17.730	-15.578	-15.578	0.000	0.000	0.000	0.000
143	A	147	ASP	-1	-0.834	-0.918	11.249	-27.412	-27.412	0.000	0.000	0.000	0.000
144	A	148	GLU	-1	-0.924	-0.958	10.105	-24.208	-24.208	0.000	0.000	0.000	0.000
145	A	149	GLN	0	-0.031	-0.019	11.500	2.257	2.257	0.000	0.000	0.000	0.000
146	A	150	TYR	0	-0.024	-0.016	6.320	-6.515	-6.515	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.009	-0.004	8.243	3.425	3.425	0.000	0.000	0.000	0.000
148	A	152	TRP	0	0.027	-0.006	9.432	-3.631	-3.631	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.896	-0.952	11.646	-23.305	-23.305	0.000	0.000	0.000	0.000
150	A	154	SER	0	-0.015	-0.033	12.998	-0.282	-0.282	0.000	0.000	0.000	0.000
151	A	155	SER	0	0.039	0.020	15.766	0.444	0.444	0.000	0.000	0.000	0.000
152	A	156	ALA	0	0.018	0.004	18.658	0.951	0.951	0.000	0.000	0.000	0.000
153	A	157	GLY	0	-0.001	0.002	18.327	-0.756	-0.756	0.000	0.000	0.000	0.000
154	A	158	GLY	0	-0.002	0.006	19.254	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.872	-0.934	13.511	-21.888	-21.888	0.000	0.000	0.000	0.000
156	A	160	PHE	0	0.008	0.031	11.512	0.607	0.607	0.000	0.000	0.000	0.000
157	A	161	THR	0	-0.064	-0.027	8.283	-1.776	-1.776	0.000	0.000	0.000	0.000
158	A	162	ILE	0	0.023	0.002	7.093	2.539	2.539	0.000	0.000	0.000	0.000
161	A	165	ASP	-1	-0.777	-0.855	5.850	-30.561	-30.561	0.000	0.000	0.000	0.000
162	A	166	HIS	0	-0.026	-0.010	5.510	3.869	3.869	0.000	0.000	0.000	0.000
163	A	167	THR	0	-0.099	-0.067	9.494	2.908	2.908	0.000	0.000	0.000	0.000
164	A	168	GLU	-1	-0.914	-0.970	12.668	-17.156	-17.156	0.000	0.000	0.000	0.000
165	A	169	PRO	0	-0.020	-0.009	15.086	-0.202	-0.202	0.000	0.000	0.000	0.000
166	A	170	LEU	0	-0.025	-0.013	16.538	1.117	1.117	0.000	0.000	0.000	0.000
167	A	171	GLY	0	-0.039	-0.004	18.272	1.071	1.071	0.000	0.000	0.000	0.000
168	A	172	ARG	1	0.767	0.853	19.347	12.978	12.978	0.000	0.000	0.000	0.000
169	A	173	GLY	0	-0.008	0.027	19.677	0.732	0.732	0.000	0.000	0.000	0.000
170	A	174	THR	0	-0.033	-0.034	18.166	-1.688	-1.688	0.000	0.000	0.000	0.000
171	A	175	LYS	1	0.914	0.976	15.770	20.190	20.190	0.000	0.000	0.000	0.000
172	A	176	ILE	0	0.002	0.004	17.732	-1.204	-1.204	0.000	0.000	0.000	0.000
173	A	177	VAL	0	0.003	-0.003	17.907	0.801	0.801	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.017	-0.005	19.463	-0.594	-0.594	0.000	0.000	0.000	0.000
175	A	179	HIS	0	0.051	0.021	17.116	1.061	1.061	0.000	0.000	0.000	0.000
176	A	180	MET	0	-0.031	-0.019	22.206	0.005	0.005	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.890	0.952	25.975	12.135	12.135	0.000	0.000	0.000	0.000
178	A	182	GLU	-1	-0.812	-0.892	28.164	-10.582	-10.582	0.000	0.000	0.000	0.000
179	A	183	ASP	-1	-0.904	-0.946	30.596	-9.903	-9.903	0.000	0.000	0.000	0.000
180	A	184	GLN	0	-0.079	-0.061	30.238	0.339	0.339	0.000	0.000	0.000	0.000
181	A	185	LEU	0	0.045	0.019	28.567	-0.147	-0.147	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.762	-0.859	31.756	-9.033	-9.033	0.000	0.000	0.000	0.000
183	A	187	TYR	0	-0.057	-0.038	31.427	0.228	0.228	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.007	0.003	27.957	-0.158	-0.158	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.853	-0.911	31.876	-8.972	-8.972	0.000	0.000	0.000	0.000
186	A	190	GLU	-1	-0.839	-0.925	35.575	-8.369	-8.369	0.000	0.000	0.000	0.000
187	A	191	THR	0	-0.035	-0.037	36.816	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	192	LYS	1	0.818	0.910	36.267	9.073	9.073	0.000	0.000	0.000	0.000
189	A	193	ILE	0	0.050	0.026	31.277	0.048	0.048	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.982	0.988	35.053	7.976	7.976	0.000	0.000	0.000	0.000
191	A	195	ASN	0	-0.056	-0.032	37.323	0.072	0.072	0.000	0.000	0.000	0.000
192	A	196	LEU	0	-0.013	-0.004	35.741	0.092	0.092	0.000	0.000	0.000	0.000
193	A	197	VAL	0	0.069	0.029	32.592	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	198	LYS	1	0.944	1.001	35.304	7.600	7.600	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.804	0.883	38.771	8.266	8.266	0.000	0.000	0.000	0.000
196	A	200	HIS	0	-0.052	-0.036	34.950	0.090	0.090	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.007	-0.041	35.058	-0.218	-0.218	0.000	0.000	0.000	0.000
198	A	202	GLU	-1	-0.973	-0.970	36.710	-7.514	-7.514	0.000	0.000	0.000	0.000
199	A	203	PHE	0	-0.032	-0.019	39.243	0.120	0.120	0.000	0.000	0.000	0.000
200	A	204	ILE	0	-0.003	0.011	33.160	-0.075	-0.075	0.000	0.000	0.000	0.000
201	A	205	GLN	0	-0.002	0.012	36.317	0.059	0.059	0.000	0.000	0.000	0.000
202	A	206	TYR	0	-0.007	-0.040	32.178	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	207	PRO	0	-0.010	-0.003	33.141	0.108	0.108	0.000	0.000	0.000	0.000
204	A	208	ILE	0	0.051	0.029	31.471	-0.397	-0.397	0.000	0.000	0.000	0.000
205	A	209	SER	0	-0.062	-0.026	30.714	0.366	0.366	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.011	0.004	30.693	-0.363	-0.363	0.000	0.000	0.000	0.000
207	A	211	LEU	0	0.012	0.007	27.785	0.280	0.280	0.000	0.000	0.000	0.000
208	A	212	THR	0	-0.065	-0.059	31.501	0.205	0.205	0.000	0.000	0.000	0.000
209	A	213	ILE	0	0.035	0.036	28.395	0.213	0.213	0.000	0.000	0.000	0.000
210	A	214	LYS	1	0.809	0.893	32.091	8.783	8.783	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.886	-0.940	31.237	-9.910	-9.910	0.000	0.000	0.000	0.000
212	A	216	LYS	1	0.842	0.908	34.758	8.476	8.476	0.000	0.000	0.000	0.000
213	A	217	GLU	-1	-0.901	-0.934	37.494	-8.274	-8.274	0.000	0.000	0.000	0.000
214	A	218	VAL	0	-0.115	-0.069	39.277	0.087	0.087	0.000	0.000	0.000	0.000
215	A	219	ASP	-2	-1.880	-1.921	41.774	-14.212	-14.212	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)