FMO DATABASE

FMODB ID: 64V6Z

Calculation Name: 3WYH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: hexaethylene glycol | tris(hydroxyethyl)aminomethane

Ligand 3-letter code: P6G | TAM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3WYH

Chain ID: A

ChEMBL ID:

UniProt ID: P00719

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	185
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2053245.13319
FMO2-HF: Nuclear repulsion	1981360.293793
FMO2-HF: Total energy	-71884.839397
FMO2-MP2: Total energy	-72095.448738

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:1:ARG)

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

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.
223.333	238.38	9.782	-8.395	-16.435	-0.072

Interaction energy analysis for fragmet #1(A:1:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.814 / q_NPA : 1.911

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	3	GLY	0	0.046	0.021	3.041	0.861	3.106	0.298	-0.987	-1.555	-0.006
4	A	4	SER	0	0.000	-0.008	3.764	7.509	7.605	0.009	-0.018	-0.087	0.000
53	A	53	LYS	1	0.820	0.899	4.190	85.772	86.045	-0.001	-0.012	-0.260	0.000
54	A	54	LYS	1	0.850	0.920	3.634	31.790	32.390	0.002	-0.286	-0.316	-0.002
56	A	56	GLY	0	0.030	0.018	3.133	0.887	1.216	0.044	-0.080	-0.294	-0.001
57	A	57	GLN	0	-0.080	-0.052	2.374	-22.012	-18.452	5.480	-2.968	-6.072	-0.020
58	A	58	LYS	1	0.938	0.973	3.520	53.557	52.959	0.139	1.031	-0.572	0.000
60	A	60	SER	0	-0.033	-0.009	2.950	0.645	1.061	0.058	-0.118	-0.356	-0.001
61	A	61	VAL	0	-0.015	-0.006	3.712	7.101	7.443	0.003	-0.063	-0.282	0.000
62	A	62	ASP	-1	-0.749	-0.863	2.641	-127.189	-124.114	0.579	-1.601	-2.053	-0.017
63	A	63	PRO	0	-0.012	-0.010	2.208	9.260	10.131	3.069	-1.246	-2.694	-0.009
64	A	64	ALA	0	0.026	0.014	4.533	11.339	11.460	-0.001	-0.016	-0.104	0.000
181	A	181	LYS	1	0.793	0.875	3.117	102.812	103.349	0.015	-0.221	-0.331	0.000
185	A	185	TYR	-1	-0.915	-0.983	3.256	-137.078	-133.898	0.088	-1.810	-1.459	-0.016
5	A	5	TYR	0	-0.035	-0.033	7.063	8.544	8.544	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.088	0.059	8.167	3.571	3.571	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.853	-0.934	7.732	-66.623	-66.623	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.041	0.019	7.171	5.282	5.282	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.045	-0.032	6.791	5.934	5.934	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.866	0.933	10.520	46.587	46.587	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.031	0.008	12.661	2.419	2.419	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.770	-0.846	14.780	-30.522	-30.522	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.019	-0.041	16.062	0.172	0.172	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.012	0.010	18.676	0.742	0.742	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.025	-0.017	19.383	0.724	0.724	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.016	0.001	20.385	0.627	0.627	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.028	-0.003	22.669	1.079	1.079	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.036	-0.019	26.389	-0.412	-0.412	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.828	0.919	28.530	19.818	19.818	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.004	-0.032	23.709	0.029	0.029	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.002	0.005	25.565	-0.317	-0.317	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.975	0.991	26.699	17.686	17.686	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.029	-0.014	27.768	0.462	0.462	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.833	-0.890	23.893	-24.383	-24.383	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.938	0.964	27.033	18.180	18.180	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.017	0.014	23.941	0.105	0.105	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.009	-0.011	28.622	-0.280	-0.280	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.010	0.006	23.581	0.508	0.508	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.012	-0.016	25.851	-0.496	-0.496	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.070	0.040	23.404	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.020	-0.008	18.534	-0.565	-0.565	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.022	0.010	19.156	-1.250	-1.250	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.003	0.018	21.445	-0.047	-0.047	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.015	-0.037	17.587	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.868	0.931	13.299	35.403	35.403	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.863	0.930	17.396	25.240	25.240	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.036	-0.029	19.807	0.346	0.346	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.015	0.012	14.363	-0.183	-0.183	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.852	-0.905	16.246	-28.505	-28.505	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.864	0.927	17.674	23.930	23.930	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.757	-0.830	17.086	-29.270	-29.270	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.010	0.023	12.495	-1.534	-1.534	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.054	0.020	15.411	-2.674	-2.674	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.051	-0.024	18.047	0.695	0.695	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.023	-0.003	11.936	-0.431	-0.431	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.776	-0.874	12.664	-47.081	-47.081	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.932	0.987	14.297	28.564	28.564	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.029	-0.001	13.378	0.890	0.890	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.837	0.943	9.042	46.626	46.626	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.034	0.013	8.402	-6.878	-6.878	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.019	0.005	8.031	-4.839	-4.839	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.032	0.014	7.215	-3.806	-3.806	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.027	0.012	6.025	-3.070	-3.070	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.007	-0.003	6.111	5.081	5.081	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.009	0.000	6.327	8.463	8.463	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.019	-0.001	6.024	5.016	5.016	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.029	0.006	8.998	5.071	5.071	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.017	-0.001	10.380	4.165	4.165	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.008	0.003	12.235	3.293	3.293	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.006	0.008	12.101	2.786	2.786	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.056	-0.036	14.851	2.656	2.656	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.762	0.854	16.630	29.574	29.574	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.819	-0.888	17.740	-28.299	-28.299	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.025	-0.023	18.240	1.453	1.453	0.000	0.000	0.000	0.000
75	A	75	HIS	1	0.751	0.857	19.470	28.167	28.167	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.010	-0.012	16.523	0.481	0.481	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.016	-0.012	18.267	0.368	0.368	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.810	0.906	20.689	29.269	29.269	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.014	0.001	23.534	1.015	1.015	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.083	-0.024	21.229	0.585	0.585	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.963	0.977	25.753	20.673	20.673	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.002	-0.005	27.985	-0.134	-0.134	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.038	0.022	23.878	-0.057	-0.057	0.000	0.000	0.000	0.000
84	A	84	TRP	0	-0.004	-0.006	23.874	-1.066	-1.066	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.062	0.016	25.601	0.225	0.225	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.839	-0.920	25.485	-21.495	-21.495	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.056	-0.033	27.263	0.732	0.732	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.041	0.039	29.615	0.585	0.585	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.065	-0.033	27.715	0.621	0.621	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.057	0.044	23.802	-0.491	-0.491	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.001	-0.010	20.832	0.296	0.296	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.039	0.010	19.694	-1.241	-1.241	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.010	0.001	15.435	0.259	0.259	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.049	-0.009	11.490	-1.135	-1.135	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.018	0.003	16.606	1.192	1.192	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.002	0.008	17.725	0.470	0.470	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.781	-0.864	20.248	-21.648	-21.648	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.913	0.938	23.792	19.839	19.839	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.819	0.898	26.101	21.631	21.631	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.003	0.007	24.828	0.070	0.070	0.000	0.000	0.000	0.000
101	A	101	HIS	1	0.861	0.921	21.104	25.940	25.940	0.000	0.000	0.000	0.000
102	A	102	LYS	1	1.024	1.029	23.869	22.760	22.760	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.037	0.026	21.804	-1.064	-1.064	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.059	-0.030	18.639	0.948	0.948	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.030	-0.017	19.614	-1.375	-1.375	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.875	-0.934	20.054	-26.263	-26.263	0.000	0.000	0.000	0.000
107	A	107	TRP	0	0.019	0.008	19.413	-1.975	-1.975	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.013	-0.001	17.604	-0.954	-0.954	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.050	0.032	16.361	-1.500	-1.500	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.824	-0.909	10.872	-46.871	-46.871	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.969	0.970	13.296	27.484	27.484	0.000	0.000	0.000	0.000
112	A	112	HIS	0	0.054	0.062	15.869	-0.603	-0.603	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.042	0.014	10.994	-0.772	-0.772	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.044	-0.011	10.762	-4.465	-4.465	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.052	0.019	12.133	-0.377	-0.377	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.050	0.013	14.276	0.843	0.843	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.002	-0.024	7.580	-1.718	-1.718	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.906	-0.968	10.975	-39.231	-39.231	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.031	0.002	13.135	1.387	1.387	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.038	0.037	9.983	0.826	0.826	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.009	-0.009	8.702	0.744	0.744	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.089	-0.055	12.752	1.958	1.958	0.000	0.000	0.000	0.000
123	A	123	MET	0	0.013	0.010	16.198	2.110	2.110	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.050	0.014	10.940	1.004	1.004	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.889	0.954	12.731	40.823	40.823	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.011	0.003	16.772	1.439	1.439	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.008	0.005	17.905	1.470	1.470	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.049	-0.029	13.891	-1.059	-1.059	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.947	0.978	18.515	24.638	24.638	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.803	0.907	21.767	24.266	24.266	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.001	-0.003	21.762	1.294	1.294	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.043	0.022	21.284	-1.017	-1.017	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.945	0.968	22.364	20.981	20.981	0.000	0.000	0.000	0.000
134	A	134	TRP	0	-0.022	-0.001	19.495	-0.076	-0.076	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.042	0.006	17.085	-0.978	-0.978	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.950	0.972	10.903	44.305	44.305	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.826	-0.925	11.909	-44.921	-44.921	0.000	0.000	0.000	0.000
138	A	138	GLN	0	0.054	0.047	14.046	-0.300	-0.300	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.000	-0.028	15.608	-0.930	-0.930	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.038	-0.002	9.624	0.227	0.227	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.805	0.893	13.443	30.498	30.498	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.067	0.013	16.053	0.944	0.944	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.012	-0.020	15.449	1.083	1.083	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.015	-0.011	12.034	0.157	0.157	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.034	-0.030	15.901	1.396	1.396	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.016	-0.019	18.982	1.173	1.173	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.093	-0.058	15.450	0.044	0.044	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.010	0.009	18.535	1.449	1.449	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.057	0.023	21.651	1.018	1.018	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.043	0.034	22.618	1.000	1.000	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.003	-0.023	21.600	0.227	0.227	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.015	0.000	23.223	0.556	0.556	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.008	-0.003	25.655	1.538	1.538	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.028	0.023	21.311	0.415	0.415	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.881	0.925	24.662	19.977	19.977	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.008	0.015	26.051	0.581	0.581	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.030	-0.044	18.840	-1.217	-1.217	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.838	-0.935	23.496	-23.256	-23.256	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.908	0.946	25.612	20.944	20.944	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.066	0.002	19.700	-0.136	-0.136	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.712	-0.821	21.563	-28.409	-28.409	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.041	0.011	24.551	0.415	0.415	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.036	0.030	28.396	0.038	0.038	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.086	-0.054	23.185	-0.401	-0.401	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.020	-0.006	24.644	0.497	0.497	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.030	-0.033	25.154	-0.384	-0.384	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.817	-0.890	27.119	-20.161	-20.161	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.703	-0.796	23.269	-25.075	-25.075	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.049	-0.045	17.530	-1.728	-1.728	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.037	0.002	17.495	-1.601	-1.601	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.011	-0.002	16.812	-2.110	-2.110	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.730	-0.792	17.393	-31.346	-31.346	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.019	0.011	13.566	-1.582	-1.582	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.001	0.005	12.686	-3.396	-3.396	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.015	0.000	12.606	-2.236	-2.236	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.787	0.867	13.820	30.389	30.389	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.001	0.004	8.974	-1.849	-1.849	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.032	-0.039	8.821	-2.942	-2.942	0.000	0.000	0.000	0.000
179	A	179	TYR	0	0.016	0.018	10.522	-0.619	-0.619	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.029	0.003	8.672	-0.917	-0.917	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.001	0.015	6.568	-1.444	-1.444	0.000	0.000	0.000	0.000
183	A	183	HIS	0	-0.014	-0.003	9.186	4.566	4.566	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.032	0.015	7.249	1.540	1.540	0.000	0.000	0.000	0.000

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