FMO DATABASE

FMODB ID: RQK78

Calculation Name: 1IRU-L-Xray547

Preferred Name:

Target Type:

Ligand Name: magnesium ion

Ligand 3-letter code: MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IRU

Chain ID: L

ChEMBL ID:

UniProt ID: Q3T0X5

Base Structure: X-ray

Registration Date: 2025-10-03

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	201
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2263507.171178
FMO2-HF: Nuclear repulsion	2184849.631673
FMO2-HF: Total energy	-78657.539505
FMO2-MP2: Total energy	-78884.354368

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:THR)

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

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.
-95.826	-85.603	36.921	-21.24	-25.899	-0.183

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.725 / q_NPA : 0.868

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	THR	0	0.012	0.008	2.616	5.996	7.701	0.593	-0.558	-1.740	-0.004
4	A	4	LEU	0	-0.009	-0.003	4.741	0.421	0.417	-0.001	-0.004	0.009	0.000
16	A	16	ALA	0	0.006	-0.007	4.511	-2.627	-2.582	-0.001	-0.004	-0.040	0.000
17	A	17	ASP	-1	-0.671	-0.807	2.277	-75.144	-72.257	3.674	-3.426	-3.135	-0.041
18	A	18	SER	0	0.000	-0.013	5.070	-0.471	-0.376	-0.001	-0.003	-0.091	0.000
19	A	19	ARG	1	0.815	0.912	4.494	43.947	44.039	-0.001	-0.009	-0.082	0.000
20	A	20	ALA	0	-0.009	-0.005	4.048	-5.722	-5.367	0.002	-0.051	-0.305	0.000
33	A	33	LYS	1	0.785	0.870	1.908	52.822	50.275	9.905	-3.141	-4.216	0.032
45	A	45	MET	0	-0.001	0.010	4.593	0.337	0.466	-0.001	-0.025	-0.103	0.000
46	A	46	ALA	0	0.010	-0.007	2.409	-11.734	-9.952	1.457	-1.254	-1.984	-0.012
47	A	47	GLY	0	0.041	0.036	3.270	6.934	6.736	0.025	0.356	-0.184	-0.001
48	A	48	GLY	0	0.028	-0.003	4.815	-3.451	-3.391	-0.001	-0.001	-0.057	0.000
129	A	129	GLY	0	0.028	0.013	2.653	-7.638	-6.642	0.297	-0.583	-0.710	-0.003
130	A	130	SER	0	-0.033	-0.028	1.995	-6.777	-6.589	5.425	-2.647	-2.965	-0.032
131	A	131	GLY	0	0.027	0.010	3.430	10.692	11.097	0.001	-0.127	-0.278	0.000
132	A	132	SER	0	-0.031	-0.019	5.103	8.878	8.992	-0.001	-0.007	-0.106	0.000
167	A	167	ASP	-1	-0.721	-0.823	2.123	-106.546	-104.555	3.293	-2.919	-2.365	-0.039
168	A	168	ALA	0	0.058	0.032	5.021	-3.390	-3.344	-0.001	-0.001	-0.043	0.000
169	A	169	TYR	0	-0.055	-0.018	2.833	3.621	4.745	0.299	-0.575	-0.848	-0.003
170	A	170	SER	0	-0.070	-0.059	1.941	-39.756	-38.954	11.909	-6.242	-6.470	-0.079
171	A	171	GLY	0	0.013	-0.014	3.260	9.992	10.148	0.049	-0.019	-0.186	-0.001
5	A	5	ALA	0	0.019	0.005	8.334	0.763	0.763	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.036	0.011	11.605	0.151	0.151	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.843	0.951	15.160	14.108	14.108	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.004	-0.005	18.719	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.871	0.923	21.805	10.725	10.725	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.000	0.010	23.485	0.434	0.434	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.011	0.013	21.750	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.056	-0.034	15.450	-0.150	-0.150	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.008	0.015	13.793	0.147	0.147	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.017	-0.007	9.767	-0.675	-0.675	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.016	0.008	9.425	1.052	1.052	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.043	-0.028	5.236	0.557	0.557	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.019	0.020	7.540	0.126	0.126	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.027	0.010	9.911	1.965	1.965	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.032	0.006	8.549	-3.561	-3.561	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.002	0.019	10.392	-0.282	-0.282	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.023	-0.007	8.046	-2.388	-2.388	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.036	0.022	9.611	1.972	1.972	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.006	0.001	9.197	1.494	1.494	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.059	0.023	8.682	-5.397	-5.397	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.029	0.038	9.809	0.455	0.455	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.022	-0.003	6.399	1.632	1.632	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.908	0.933	7.943	16.908	16.908	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.005	0.021	6.315	-1.035	-1.035	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.020	-0.008	8.671	1.300	1.300	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.757	-0.848	11.471	-16.239	-16.239	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.072	-0.018	13.603	0.852	0.852	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.002	-0.011	16.577	0.998	0.998	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.017	0.017	19.394	-0.444	-0.444	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.030	0.003	21.537	0.046	0.046	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.046	-0.033	17.552	0.068	0.068	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.014	0.017	13.138	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.041	0.022	11.596	0.607	0.607	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.071	-0.030	6.399	-0.792	-0.792	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.037	0.000	6.156	1.204	1.204	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.004	0.011	7.326	1.713	1.713	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.792	-0.890	10.222	-20.466	-20.466	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.040	-0.006	7.272	0.824	0.824	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.008	-0.022	9.721	1.588	1.588	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.044	-0.013	11.726	1.516	1.516	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.064	0.016	13.643	1.451	1.451	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.717	-0.860	10.520	-21.371	-21.371	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.955	0.988	14.425	15.310	15.310	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.029	-0.015	16.893	0.970	0.970	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.014	0.010	16.194	0.852	0.852	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.042	0.034	17.989	0.684	0.684	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.939	0.973	19.729	11.829	11.829	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.001	-0.005	22.145	0.526	0.526	0.000	0.000	0.000	0.000
63	A	63	CYS	0	-0.047	-0.027	20.849	0.361	0.361	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.930	0.960	23.617	10.485	10.485	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.014	-0.016	25.826	0.473	0.473	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.005	-0.001	26.567	0.328	0.328	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.859	-0.913	27.360	-10.166	-10.166	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.065	-0.038	29.219	0.336	0.336	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.901	0.956	31.361	9.327	9.327	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.045	-0.026	30.683	0.429	0.429	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.933	0.976	33.038	8.020	8.020	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.806	-0.881	30.773	-8.966	-8.966	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.879	0.935	25.619	10.862	10.862	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.024	-0.007	22.905	0.139	0.139	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.007	-0.001	24.130	-0.306	-0.306	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.058	0.024	18.533	-0.195	-0.195	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.032	0.004	20.203	-0.486	-0.486	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.004	0.002	22.143	-0.175	-0.175	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.044	0.017	19.369	-0.105	-0.105	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.037	0.001	17.247	-0.263	-0.263	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.880	0.944	18.199	11.927	11.927	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.011	-0.014	20.934	0.147	0.147	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.012	0.009	13.075	0.186	0.186	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.051	0.019	17.436	-0.181	-0.181	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.034	-0.014	18.300	0.029	0.029	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.036	-0.005	18.130	0.344	0.344	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.033	0.018	14.747	0.124	0.124	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.000	0.004	17.864	-0.149	-0.149	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.054	-0.028	20.286	0.137	0.137	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.003	-0.007	18.479	0.463	0.463	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.854	0.929	18.342	15.114	15.114	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.003	-0.001	18.491	0.688	0.688	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.065	-0.031	19.464	0.190	0.190	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.007	0.006	15.860	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.025	0.008	13.764	-1.039	-1.039	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.009	0.003	8.757	-1.193	-1.193	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.011	-0.017	8.266	-1.005	-1.005	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.056	0.035	7.123	1.952	1.952	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.091	-0.064	6.520	-3.182	-3.182	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.006	0.014	6.946	2.081	2.081	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.010	0.009	10.889	0.356	0.356	0.000	0.000	0.000	0.000
102	A	102	CYS	0	-0.039	-0.027	12.835	0.518	0.518	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.037	-0.007	15.864	0.152	0.152	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.027	-0.007	19.514	-0.395	-0.395	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.757	-0.855	23.041	-11.613	-11.613	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.874	0.921	25.599	9.358	9.358	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.812	0.883	25.990	10.934	10.934	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.073	0.062	26.190	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.014	0.012	21.268	-0.278	-0.278	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.019	-0.013	20.351	0.074	0.074	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.020	0.002	13.076	-0.427	-0.427	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.017	-0.018	15.533	1.044	1.044	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.030	-0.008	8.671	-1.311	-1.311	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.037	-0.047	11.933	1.824	1.824	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.751	-0.836	11.407	-24.343	-24.343	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.040	-0.040	11.983	0.930	0.930	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.848	-0.912	13.797	-17.025	-17.025	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.013	0.001	15.881	1.116	1.116	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.078	-0.036	15.083	1.706	1.706	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.868	0.920	15.845	12.925	12.925	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.013	0.006	15.551	1.039	1.039	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.062	-0.039	16.697	-0.516	-0.516	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.053	0.015	17.097	0.171	0.171	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.022	-0.001	17.988	0.159	0.159	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.028	0.002	14.535	-0.068	-0.068	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.011	0.006	10.715	0.471	0.471	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.006	-0.024	6.916	-1.449	-1.449	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.036	0.010	5.021	1.478	1.478	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.030	0.012	7.285	4.114	4.114	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.003	-0.001	7.246	2.699	2.699	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.006	0.013	8.678	2.440	2.440	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.041	0.004	10.048	2.575	2.575	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.014	0.023	12.708	1.788	1.788	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.031	-0.020	13.386	1.577	1.577	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.029	0.011	12.333	0.911	0.911	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.844	-0.946	15.327	-17.811	-17.811	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.774	0.888	17.729	16.163	16.163	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.069	0.022	19.878	0.071	0.071	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.053	-0.038	17.758	0.589	0.589	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.027	0.013	19.771	0.578	0.578	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.027	0.023	22.152	-0.257	-0.257	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.844	-0.924	23.630	-10.707	-10.707	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.040	0.003	20.374	0.269	0.269	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.911	-0.965	24.380	-10.690	-10.690	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.008	-0.015	22.105	-0.580	-0.580	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.824	-0.924	21.273	-13.696	-13.696	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.031	0.021	21.309	-0.783	-0.783	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.019	-0.003	18.980	-0.777	-0.777	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.026	-0.048	17.035	-1.283	-1.283	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.888	-0.947	16.357	-16.308	-16.308	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.093	-0.028	16.021	-0.908	-0.908	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.006	-0.004	12.762	-1.392	-1.392	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.906	0.937	11.937	15.053	15.053	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.970	0.999	12.438	15.444	15.444	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.005	-0.004	11.457	-1.010	-1.010	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.047	-0.018	6.408	-3.227	-3.227	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.055	0.040	8.331	-3.539	-3.539	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.017	-0.002	10.164	-0.515	-0.515	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.015	0.006	6.331	0.093	0.093	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.112	-0.077	5.899	-3.269	-3.269	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.001	0.021	7.019	1.282	1.282	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.913	0.954	8.369	24.600	24.600	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.030	-0.004	6.634	-1.043	-1.043	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.020	0.010	9.120	2.106	2.106	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.023	-0.007	8.724	-3.146	-3.146	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.053	-0.027	8.875	3.872	3.872	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.019	0.014	10.050	-1.671	-1.671	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.021	-0.035	11.987	1.071	1.071	0.000	0.000	0.000	0.000
178	A	178	HIS	0	-0.001	0.008	14.572	-0.506	-0.506	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.036	-0.018	16.629	0.528	0.528	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.882	0.923	19.255	11.989	11.989	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.866	-0.926	23.075	-10.256	-10.256	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.817	-0.895	25.924	-11.062	-11.062	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.024	-0.005	22.929	0.104	0.104	0.000	0.000	0.000	0.000
184	A	184	TRP	0	-0.063	-0.026	17.802	-0.272	-0.272	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.007	0.001	19.278	0.397	0.397	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.848	0.901	14.871	15.781	15.781	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.045	-0.007	16.353	0.626	0.626	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.033	-0.040	15.724	0.508	0.508	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.054	-0.054	13.426	-0.960	-0.960	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.733	-0.820	13.951	-17.045	-17.045	0.000	0.000	0.000	0.000
191	A	191	ASN	0	0.008	0.009	12.948	-2.709	-2.709	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.023	-0.005	9.258	0.364	0.364	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.019	-0.006	12.637	0.533	0.533	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.815	-0.924	16.100	-16.301	-16.301	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.069	-0.037	12.784	0.435	0.435	0.000	0.000	0.000	0.000
196	A	196	HIS	0	-0.006	-0.002	15.930	1.042	1.042	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.953	-0.977	17.445	-13.417	-13.417	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.932	0.972	19.263	15.695	15.695	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.110	-0.075	16.117	0.110	0.110	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.097	-0.050	19.841	0.045	0.045	0.000	0.000	0.000	0.000
201	A	201	GLY	-1	-0.910	-0.916	21.919	-11.976	-11.976	0.000	0.000	0.000	0.000

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