FMO DATABASE

FMODB ID: QK42Y

Calculation Name: 1IRU-I-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: I

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	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2343079.964964
FMO2-HF: Nuclear repulsion	2258278.947323
FMO2-HF: Total energy	-84801.017641
FMO2-MP2: Total energy	-85042.790751

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.
-130.895	-124.328	39.504	-20.523	-25.544	-0.186

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 : 0.719 / q_NPA : 0.865

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	ILE	0	-0.027	-0.004	2.513	3.906	5.541	1.124	-0.664	-2.095	-0.006
4	A	4	ALA	0	0.028	0.005	4.528	0.743	0.740	-0.001	-0.007	0.011	0.000
16	A	16	ALA	0	-0.003	-0.013	4.492	-2.570	-2.518	-0.001	-0.004	-0.046	0.000
17	A	17	ASP	-1	-0.666	-0.811	2.235	-75.835	-73.416	4.479	-3.572	-3.325	-0.043
18	A	18	THR	0	-0.019	-0.010	4.813	-0.363	-0.260	-0.001	-0.004	-0.098	0.000
19	A	19	ARG	1	0.855	0.951	4.627	44.959	45.053	-0.001	-0.004	-0.089	0.000
20	A	20	ALA	0	0.007	-0.004	4.200	-5.640	-5.359	0.000	-0.026	-0.254	0.000
33	A	33	LYS	1	0.782	0.870	1.873	50.946	47.885	9.950	-2.838	-4.051	0.030
46	A	46	ALA	0	-0.020	-0.016	2.523	-7.766	-7.068	1.642	-0.705	-1.635	-0.003
47	A	47	GLY	0	0.027	0.027	3.287	6.365	6.205	0.029	0.337	-0.207	-0.001
48	A	48	THR	0	-0.024	-0.019	5.108	-3.193	-3.139	-0.001	0.000	-0.052	0.000
128	A	128	GLY	0	0.016	0.001	2.784	-6.979	-6.345	0.166	-0.306	-0.494	-0.001
129	A	129	SER	0	-0.047	-0.041	2.021	-5.064	-4.719	5.211	-2.629	-2.926	-0.032
130	A	130	GLY	0	0.045	0.021	3.514	10.573	10.994	0.000	-0.141	-0.280	0.000
131	A	131	SER	0	-0.061	-0.029	5.177	8.134	8.244	-0.001	-0.006	-0.103	0.000
166	A	166	ASP	-1	-0.735	-0.811	2.093	-109.039	-107.079	3.666	-3.109	-2.517	-0.043
167	A	167	LEU	0	0.034	0.017	4.871	-3.899	-3.846	-0.001	-0.002	-0.050	0.000
168	A	168	GLY	0	0.008	0.011	3.045	5.946	6.358	0.123	-0.182	-0.353	-0.001
169	A	169	SER	0	-0.088	-0.068	1.937	-39.814	-39.423	13.056	-6.673	-6.774	-0.085
170	A	170	GLY	0	0.000	-0.014	3.209	10.977	11.106	0.065	0.012	-0.206	-0.001
5	A	5	GLY	0	-0.015	-0.004	8.185	0.632	0.632	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.029	0.011	11.622	0.038	0.038	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.027	-0.019	15.279	0.284	0.284	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.034	-0.018	18.836	0.148	0.148	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.847	0.918	21.550	11.015	11.015	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.874	-0.928	24.481	-10.840	-10.840	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.053	-0.053	21.833	0.209	0.209	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.053	-0.013	15.435	-0.173	-0.173	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.002	0.010	13.780	0.324	0.324	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.005	-0.007	10.559	-0.710	-0.710	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.054	0.005	9.061	1.305	1.305	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.029	-0.029	5.603	0.735	0.735	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.909	-0.936	7.535	-20.902	-20.902	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.003	-0.007	9.875	1.617	1.617	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.013	-0.016	8.291	-4.367	-4.367	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.017	0.021	10.115	0.397	0.397	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.047	-0.034	8.266	-1.728	-1.728	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.030	0.027	9.644	2.157	2.157	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.813	-0.910	8.874	-22.494	-22.494	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.880	0.935	8.941	17.294	17.294	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.018	-0.008	10.116	-1.655	-1.655	0.000	0.000	0.000	0.000
31	A	31	CYS	0	0.073	0.059	6.756	1.599	1.599	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.002	-0.002	7.807	-1.279	-1.279	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.029	-0.005	6.424	-0.397	-0.397	0.000	0.000	0.000	0.000
35	A	35	HIS	1	0.879	0.938	7.216	26.340	26.340	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.059	0.032	11.727	0.045	0.045	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.046	-0.015	13.663	-0.184	-0.184	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.038	0.006	16.963	0.574	0.574	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.016	-0.002	19.602	-0.442	-0.442	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.005	0.010	21.466	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.021	-0.015	16.380	-0.197	-0.197	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.084	0.039	13.119	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	43	CYS	0	-0.020	-0.009	10.977	-0.221	-0.221	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.014	0.021	6.198	0.362	0.362	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.030	-0.006	5.480	1.628	1.628	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.022	0.012	6.710	0.810	0.810	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.078	0.033	7.662	1.220	1.220	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.790	-0.895	10.562	-20.115	-20.115	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.041	-0.005	5.994	0.414	0.414	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.893	-0.937	9.016	-22.127	-22.127	0.000	0.000	0.000	0.000
54	A	54	MET	0	0.000	-0.007	11.589	1.265	1.265	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.060	-0.050	12.042	0.935	0.935	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.001	-0.005	10.765	1.180	1.180	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.008	-0.004	13.715	0.380	0.380	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.008	0.010	16.570	0.862	0.862	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.038	-0.033	16.705	0.767	0.767	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.027	-0.017	17.146	0.607	0.607	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.020	0.016	18.985	0.737	0.737	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.012	-0.007	21.667	0.816	0.816	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.032	-0.027	19.780	0.489	0.489	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.927	-0.934	23.123	-10.914	-10.914	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.007	-0.001	24.921	0.456	0.456	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.004	-0.004	26.076	0.380	0.380	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.066	-0.043	26.079	0.356	0.356	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.010	-0.002	28.485	0.355	0.355	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.021	0.007	30.732	0.390	0.390	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.068	-0.060	30.248	0.229	0.229	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.027	0.018	32.679	0.200	0.200	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.851	0.933	30.800	8.523	8.523	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.053	0.027	25.465	-0.149	-0.149	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.009	0.004	22.801	0.117	0.117	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.962	0.994	24.042	9.872	9.872	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.040	0.017	18.321	-0.158	-0.158	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.032	-0.025	20.085	-0.432	-0.432	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.022	-0.007	22.312	0.092	0.092	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.078	0.044	17.364	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.028	0.009	17.401	-1.061	-1.061	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.897	0.951	18.472	11.123	11.123	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.017	0.008	19.853	-0.181	-0.181	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.059	0.030	13.490	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.882	0.941	16.767	14.086	14.086	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.048	-0.030	17.877	0.162	0.162	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.004	0.016	17.775	0.190	0.190	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.017	0.004	12.814	0.250	0.250	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.004	0.002	16.943	0.230	0.230	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.904	0.954	20.002	11.903	11.903	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.004	-0.004	18.227	0.618	0.618	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.898	0.956	19.022	13.064	13.064	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.035	0.021	15.407	0.060	0.060	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.048	-0.025	14.953	-0.874	-0.874	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.016	0.011	13.229	-0.215	-0.215	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.031	0.012	10.872	-0.125	-0.125	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.030	-0.020	8.369	-2.899	-2.899	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.021	-0.014	6.610	2.048	2.048	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.006	-0.013	6.322	-3.064	-3.064	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.024	0.011	7.328	1.003	1.003	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.011	0.003	9.545	0.209	0.209	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.040	0.007	12.954	0.415	0.415	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.028	0.012	15.125	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.014	0.009	18.631	0.192	0.192	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.752	-0.877	22.225	-11.434	-11.434	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.013	-0.014	24.739	0.238	0.238	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.052	-0.041	26.512	0.188	0.188	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.039	0.024	25.645	0.180	0.180	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.034	0.039	20.840	-0.161	-0.161	0.000	0.000	0.000	0.000
109	A	109	HIS	0	-0.102	-0.057	19.952	0.362	0.362	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.036	0.024	12.793	-0.396	-0.396	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.017	-0.026	14.693	1.221	1.221	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.030	0.028	11.372	-0.781	-0.781	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.029	-0.033	11.114	1.889	1.889	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.019	0.022	10.856	-2.782	-2.782	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.038	0.020	10.567	1.549	1.549	0.000	0.000	0.000	0.000
116	A	116	HIS	0	0.008	-0.001	13.120	1.612	1.612	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.016	0.007	15.737	1.090	1.090	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.043	-0.019	16.352	0.665	0.665	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.020	-0.034	15.567	-0.351	-0.351	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.791	-0.867	14.824	-17.292	-17.292	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.891	0.949	16.036	11.952	11.952	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.024	0.011	15.516	0.679	0.679	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.008	0.010	17.055	-0.355	-0.355	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.012	-0.034	14.356	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.035	-0.007	10.573	0.152	0.152	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.001	-0.016	7.689	-0.578	-0.578	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.031	-0.011	5.385	1.546	1.546	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.049	0.024	7.343	3.897	3.897	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.023	0.018	8.446	2.660	2.660	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.003	-0.002	8.406	2.321	2.321	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.009	-0.005	10.330	2.540	2.540	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.005	0.002	12.519	1.862	1.862	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.009	0.001	13.684	1.315	1.315	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.035	-0.028	11.481	0.766	0.766	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.864	-0.930	15.980	-15.613	-15.613	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.928	-0.934	18.322	-14.543	-14.543	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.779	0.877	18.352	17.607	17.607	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.016	0.006	18.105	0.102	0.102	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.850	0.914	19.929	12.625	12.625	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.013	-0.006	22.129	-0.400	-0.400	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.929	-0.982	24.149	-11.029	-11.029	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.059	0.002	18.623	0.155	0.155	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.785	-0.887	23.892	-10.841	-10.841	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.791	-0.891	20.838	-13.714	-13.714	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.823	-0.924	20.471	-14.226	-14.226	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.830	-0.904	20.748	-12.842	-12.842	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.047	0.020	18.251	-0.565	-0.565	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.751	0.859	16.365	12.772	12.772	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.007	-0.004	15.895	-1.111	-1.111	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.094	0.079	15.882	-1.323	-1.323	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.005	-0.002	10.958	-1.658	-1.658	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.072	-0.047	11.529	-1.973	-1.973	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.825	-0.919	12.365	-19.384	-19.384	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.033	0.023	11.048	-1.382	-1.382	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.066	-0.043	6.170	-3.823	-3.823	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.006	-0.002	7.986	-3.548	-3.548	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.013	0.012	10.119	-0.799	-0.799	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.032	0.013	6.403	-0.570	-0.570	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.098	-0.056	5.983	-4.340	-4.340	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.048	-0.020	7.032	0.570	0.570	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.055	-0.025	8.184	3.790	3.790	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.098	-0.047	6.606	-0.181	-0.181	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.014	0.005	9.447	1.731	1.731	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.010	0.006	8.449	-3.299	-3.299	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.797	-0.881	8.485	-22.522	-22.522	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.011	-0.023	9.632	-1.665	-1.665	0.000	0.000	0.000	0.000
176	A	176	CYS	0	-0.100	-0.039	12.085	1.113	1.113	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.007	0.024	14.165	-0.410	-0.410	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.007	-0.004	16.314	0.508	0.508	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.054	0.018	19.586	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.848	0.909	23.111	10.653	10.653	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.088	-0.037	26.017	0.202	0.202	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.850	0.940	22.311	12.877	12.877	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.015	-0.007	17.890	-0.412	-0.412	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.836	-0.904	19.310	-12.737	-12.737	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.028	-0.012	12.443	-0.895	-0.895	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.023	-0.005	15.438	0.315	0.315	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.854	0.911	10.028	21.576	21.576	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.006	-0.017	13.226	-0.934	-0.934	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.038	0.042	13.596	1.391	1.391	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.006	-0.019	13.451	0.548	0.548	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.040	-0.013	13.230	-1.238	-1.238	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.007	0.016	11.826	1.302	1.302	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.015	-0.010	10.594	0.584	0.584	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.978	0.977	14.078	16.246	16.246	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.916	0.968	16.960	14.401	14.401	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.057	0.031	18.412	0.632	0.632	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.004	-0.009	21.471	0.014	0.014	0.000	0.000	0.000	0.000
198	A	198	ARG	0	-0.029	-0.021	24.812	0.296	0.296	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.036	0.021	26.341	0.290	0.290	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.048	0.036	29.628	0.353	0.353	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.901	0.946	30.621	8.628	8.628	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.053	0.006	28.636	0.016	0.016	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.825	0.913	31.932	8.834	8.834	0.000	0.000	0.000	0.000
204	A	204	CYS	0	0.028	0.014	32.121	0.148	0.148	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.803	-0.890	34.436	-8.411	-8.411	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.962	0.969	37.958	7.192	7.192	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.036	0.015	39.915	0.187	0.187	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.056	-0.020	36.299	0.045	0.045	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.034	-0.004	36.014	-0.188	-0.188	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.011	0.010	38.471	0.136	0.136	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.016	0.004	39.586	-0.190	-0.190	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.019	0.008	40.694	0.171	0.171	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.058	-0.043	41.603	0.173	0.173	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.882	-0.928	41.134	-7.874	-7.874	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.834	0.910	41.581	7.215	7.215	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.042	0.037	41.028	-0.160	-0.160	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.022	-0.038	40.852	0.258	0.258	0.000	0.000	0.000	0.000
218	A	218	PRO	0	-0.010	0.001	41.308	-0.171	-0.171	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.045	-0.020	37.146	-0.080	-0.080	0.000	0.000	0.000	0.000
220	A	220	GLU	-2	-1.879	-1.920	41.731	-13.942	-13.942	0.000	0.000	0.000	0.000

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