FMO DATABASE

FMODB ID: 2RRZR

Calculation Name: 4E9J-A-Xray547

Preferred Name:

Target Type:

Ligand Name: magnesium ion

Ligand 3-letter code: MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4E9J

Chain ID: A

ChEMBL ID:

UniProt ID: P35818

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	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2385247.748611
FMO2-HF: Nuclear repulsion	2301612.99387
FMO2-HF: Total energy	-83634.754741
FMO2-MP2: Total energy	-83882.667426

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:41:ALA)

Summations of interaction energy for fragment #1(A:41:ALA)

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.
-174.072	-169.563	8.742	-6.993	-6.258	-0.061

Interaction energy analysis for fragmet #1(A:41:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.924

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	43	VAL	0	-0.004	-0.001	3.571	0.045	1.385	0.013	-0.583	-0.770	0.000
15	A	55	ILE	0	0.000	-0.009	3.644	-6.397	-6.190	0.001	-0.078	-0.130	0.000
16	A	56	ASN	0	0.003	-0.007	4.762	8.962	9.084	-0.001	-0.008	-0.113	0.000
17	A	57	LEU	0	0.019	0.032	2.446	-6.707	-6.018	0.322	-0.308	-0.703	-0.004
18	A	58	LYS	1	0.878	0.928	4.715	36.873	36.909	-0.001	-0.006	-0.029	0.000
24	A	64	GLU	-1	-0.875	-0.925	4.037	-58.327	-58.115	-0.001	-0.075	-0.136	0.000
28	A	68	GLN	0	-0.049	-0.041	2.105	-22.255	-20.526	8.411	-5.918	-4.221	-0.057
29	A	69	ILE	0	-0.026	-0.008	5.215	0.880	0.873	-0.001	-0.002	0.009	0.000
31	A	71	GLU	-1	-0.957	-0.962	4.425	-44.382	-44.201	-0.001	-0.015	-0.165	0.000
4	A	44	PRO	0	-0.031	-0.014	5.869	3.612	3.612	0.000	0.000	0.000	0.000
5	A	45	ALA	0	-0.026	-0.011	9.074	0.307	0.307	0.000	0.000	0.000	0.000
6	A	46	GLY	0	0.017	0.009	12.437	1.807	1.807	0.000	0.000	0.000	0.000
7	A	47	ASN	0	-0.014	-0.015	14.070	-1.154	-1.154	0.000	0.000	0.000	0.000
8	A	48	GLN	0	0.008	0.012	16.359	0.491	0.491	0.000	0.000	0.000	0.000
9	A	49	GLN	0	-0.048	-0.026	20.064	0.422	0.422	0.000	0.000	0.000	0.000
10	A	50	GLU	-1	-0.759	-0.886	16.415	-18.080	-18.080	0.000	0.000	0.000	0.000
11	A	51	ALA	0	-0.056	-0.003	12.654	-0.181	-0.181	0.000	0.000	0.000	0.000
12	A	52	HIS	0	-0.029	-0.030	13.034	0.266	0.266	0.000	0.000	0.000	0.000
13	A	53	TRP	0	0.049	0.012	6.792	-0.141	-0.141	0.000	0.000	0.000	0.000
14	A	54	THR	0	-0.012	0.007	8.622	1.548	1.548	0.000	0.000	0.000	0.000
19	A	59	ASP	-1	-0.771	-0.859	8.000	-25.791	-25.791	0.000	0.000	0.000	0.000
20	A	60	ALA	0	0.055	0.052	6.392	1.521	1.521	0.000	0.000	0.000	0.000
21	A	61	ASP	-1	-0.823	-0.914	8.416	-21.214	-21.214	0.000	0.000	0.000	0.000
22	A	62	ILE	0	-0.007	-0.012	9.082	-3.287	-3.287	0.000	0.000	0.000	0.000
23	A	63	ARG	1	0.797	0.878	10.509	18.269	18.269	0.000	0.000	0.000	0.000
25	A	65	PHE	0	-0.014	-0.022	5.954	-3.999	-3.999	0.000	0.000	0.000	0.000
26	A	66	ILE	0	-0.012	-0.011	7.009	0.065	0.065	0.000	0.000	0.000	0.000
27	A	67	ASP	-1	-0.876	-0.933	7.787	-27.521	-27.521	0.000	0.000	0.000	0.000
30	A	70	SER	0	-0.035	-0.016	8.196	1.886	1.886	0.000	0.000	0.000	0.000
32	A	72	ILE	0	-0.069	-0.032	5.277	1.539	1.539	0.000	0.000	0.000	0.000
33	A	73	THR	0	-0.069	-0.072	8.613	3.139	3.139	0.000	0.000	0.000	0.000
34	A	74	GLY	0	-0.017	0.007	11.869	1.760	1.760	0.000	0.000	0.000	0.000
35	A	75	GLU	-1	-0.894	-0.939	13.793	-15.439	-15.439	0.000	0.000	0.000	0.000
36	A	76	THR	0	-0.068	-0.023	13.633	-1.644	-1.644	0.000	0.000	0.000	0.000
37	A	77	PHE	0	0.038	0.008	12.233	1.339	1.339	0.000	0.000	0.000	0.000
38	A	78	VAL	0	-0.001	0.010	16.401	-0.256	-0.256	0.000	0.000	0.000	0.000
39	A	79	VAL	0	0.040	0.014	14.178	0.298	0.298	0.000	0.000	0.000	0.000
40	A	80	ASP	-1	-0.757	-0.841	17.657	-12.728	-12.728	0.000	0.000	0.000	0.000
41	A	81	PRO	0	0.022	0.000	19.935	-0.599	-0.599	0.000	0.000	0.000	0.000
42	A	82	ARG	1	0.821	0.891	21.434	12.105	12.105	0.000	0.000	0.000	0.000
43	A	83	VAL	0	0.004	0.025	16.018	0.240	0.240	0.000	0.000	0.000	0.000
44	A	84	LYS	1	0.887	0.933	16.362	14.263	14.263	0.000	0.000	0.000	0.000
45	A	85	GLY	0	0.065	0.028	15.460	0.897	0.897	0.000	0.000	0.000	0.000
46	A	86	GLN	0	-0.022	-0.003	12.013	-0.440	-0.440	0.000	0.000	0.000	0.000
47	A	87	VAL	0	-0.016	-0.014	8.055	1.139	1.139	0.000	0.000	0.000	0.000
48	A	88	SER	0	0.012	0.021	8.553	-3.776	-3.776	0.000	0.000	0.000	0.000
49	A	89	VAL	0	-0.006	-0.004	6.674	2.607	2.607	0.000	0.000	0.000	0.000
50	A	90	VAL	0	-0.041	-0.017	6.899	-4.926	-4.926	0.000	0.000	0.000	0.000
51	A	91	SER	0	0.008	-0.015	8.930	3.923	3.923	0.000	0.000	0.000	0.000
52	A	92	LYS	1	0.876	0.915	10.282	17.194	17.194	0.000	0.000	0.000	0.000
53	A	93	ALA	0	0.012	0.026	12.651	0.769	0.769	0.000	0.000	0.000	0.000
54	A	94	GLN	0	-0.010	-0.002	12.528	-2.492	-2.492	0.000	0.000	0.000	0.000
55	A	95	LEU	0	-0.038	-0.014	10.879	1.608	1.608	0.000	0.000	0.000	0.000
56	A	96	SER	0	0.037	0.004	12.811	-1.343	-1.343	0.000	0.000	0.000	0.000
57	A	97	LEU	0	0.060	0.031	12.742	-1.216	-1.216	0.000	0.000	0.000	0.000
58	A	98	SER	0	-0.033	-0.026	14.099	-0.083	-0.083	0.000	0.000	0.000	0.000
59	A	99	GLU	-1	-0.798	-0.849	15.069	-17.499	-17.499	0.000	0.000	0.000	0.000
60	A	100	VAL	0	-0.004	0.002	8.930	-0.434	-0.434	0.000	0.000	0.000	0.000
61	A	101	TYR	0	0.061	0.027	11.526	-0.730	-0.730	0.000	0.000	0.000	0.000
62	A	102	GLN	0	-0.020	-0.025	13.765	1.005	1.005	0.000	0.000	0.000	0.000
63	A	103	LEU	0	0.003	0.001	9.463	0.441	0.441	0.000	0.000	0.000	0.000
64	A	104	PHE	0	0.022	0.008	11.151	-0.210	-0.210	0.000	0.000	0.000	0.000
65	A	105	LEU	0	-0.005	0.007	12.450	0.740	0.740	0.000	0.000	0.000	0.000
66	A	106	SER	0	-0.008	-0.017	15.120	0.739	0.739	0.000	0.000	0.000	0.000
67	A	107	VAL	0	-0.029	0.010	10.385	0.928	0.928	0.000	0.000	0.000	0.000
68	A	108	MET	0	-0.019	-0.007	12.365	0.912	0.912	0.000	0.000	0.000	0.000
69	A	109	SER	0	-0.007	0.002	15.976	0.974	0.974	0.000	0.000	0.000	0.000
70	A	110	THR	0	-0.049	-0.034	15.735	0.852	0.852	0.000	0.000	0.000	0.000
71	A	111	HIS	0	-0.015	-0.004	13.977	1.076	1.076	0.000	0.000	0.000	0.000
72	A	112	GLY	0	0.001	0.023	17.870	0.393	0.393	0.000	0.000	0.000	0.000
73	A	113	PHE	0	-0.012	-0.016	16.673	0.656	0.656	0.000	0.000	0.000	0.000
74	A	114	THR	0	-0.015	-0.013	19.702	-0.205	-0.205	0.000	0.000	0.000	0.000
75	A	115	VAL	0	0.016	0.005	17.351	-0.345	-0.345	0.000	0.000	0.000	0.000
76	A	116	VAL	0	-0.024	-0.002	20.331	0.646	0.646	0.000	0.000	0.000	0.000
77	A	117	ALA	0	0.043	0.024	22.619	-0.461	-0.461	0.000	0.000	0.000	0.000
78	A	118	GLN	0	-0.037	-0.037	24.596	0.259	0.259	0.000	0.000	0.000	0.000
79	A	119	GLY	0	-0.039	-0.021	25.243	-0.279	-0.279	0.000	0.000	0.000	0.000
80	A	120	ASP	-1	-0.948	-0.974	26.325	-11.457	-11.457	0.000	0.000	0.000	0.000
81	A	121	GLN	0	0.043	0.024	19.242	-0.926	-0.926	0.000	0.000	0.000	0.000
82	A	122	ALA	0	0.047	0.040	18.740	0.473	0.473	0.000	0.000	0.000	0.000
83	A	123	ARG	1	0.846	0.906	19.754	12.841	12.841	0.000	0.000	0.000	0.000
84	A	124	ILE	0	0.032	0.024	14.510	0.362	0.362	0.000	0.000	0.000	0.000
85	A	125	VAL	0	-0.032	-0.032	18.692	0.241	0.241	0.000	0.000	0.000	0.000
86	A	126	PRO	0	-0.031	-0.028	21.163	-0.361	-0.361	0.000	0.000	0.000	0.000
87	A	127	ASN	0	-0.020	-0.003	22.930	0.723	0.723	0.000	0.000	0.000	0.000
88	A	128	ALA	-1	-0.954	-0.962	24.943	-11.377	-11.377	0.000	0.000	0.000	0.000
89	A	140	ALA	1	0.852	0.921	21.378	13.215	13.215	0.000	0.000	0.000	0.000
90	A	141	PRO	0	0.035	0.020	20.645	0.383	0.383	0.000	0.000	0.000	0.000
91	A	142	ASP	-1	-0.915	-0.957	18.192	-17.208	-17.208	0.000	0.000	0.000	0.000
92	A	143	ARG	0	-0.065	-0.026	13.104	0.547	0.547	0.000	0.000	0.000	0.000
93	A	144	LEU	0	-0.048	-0.029	15.109	1.101	1.101	0.000	0.000	0.000	0.000
94	A	145	GLU	-1	-0.802	-0.869	11.396	-24.734	-24.734	0.000	0.000	0.000	0.000
95	A	146	THR	0	-0.018	-0.024	11.664	1.515	1.515	0.000	0.000	0.000	0.000
96	A	147	ARG	1	0.780	0.857	11.455	17.581	17.581	0.000	0.000	0.000	0.000
97	A	148	VAL	0	0.010	0.008	12.441	1.563	1.563	0.000	0.000	0.000	0.000
98	A	149	ILE	0	-0.062	-0.037	14.774	-0.248	-0.248	0.000	0.000	0.000	0.000
99	A	150	GLN	0	-0.047	-0.036	18.035	0.196	0.196	0.000	0.000	0.000	0.000
100	A	151	VAL	0	-0.022	-0.003	19.753	0.265	0.265	0.000	0.000	0.000	0.000
101	A	152	GLN	0	-0.070	-0.034	23.159	-0.555	-0.555	0.000	0.000	0.000	0.000
102	A	153	GLN	0	-0.056	-0.033	25.891	0.136	0.136	0.000	0.000	0.000	0.000
103	A	154	SER	0	-0.014	-0.022	28.559	0.502	0.502	0.000	0.000	0.000	0.000
104	A	155	PRO	0	0.022	0.026	27.655	-0.528	-0.528	0.000	0.000	0.000	0.000
105	A	156	VAL	0	0.034	0.026	22.847	0.266	0.266	0.000	0.000	0.000	0.000
106	A	157	SER	0	-0.011	-0.016	26.152	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	158	GLU	-1	-0.895	-0.955	28.587	-9.412	-9.412	0.000	0.000	0.000	0.000
108	A	159	LEU	0	0.013	0.003	26.229	0.222	0.222	0.000	0.000	0.000	0.000
109	A	160	ILE	0	0.000	0.005	23.929	0.090	0.090	0.000	0.000	0.000	0.000
110	A	161	PRO	0	-0.058	-0.040	27.579	0.003	0.003	0.000	0.000	0.000	0.000
111	A	162	LEU	0	-0.017	0.001	30.547	0.210	0.210	0.000	0.000	0.000	0.000
112	A	163	ILE	0	0.036	0.016	24.074	0.063	0.063	0.000	0.000	0.000	0.000
113	A	164	ARG	1	0.956	0.990	25.489	11.571	11.571	0.000	0.000	0.000	0.000
114	A	165	PRO	0	-0.057	-0.032	28.104	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	166	LEU	0	-0.026	-0.006	26.642	0.112	0.112	0.000	0.000	0.000	0.000
116	A	167	VAL	0	-0.002	0.016	22.691	-0.343	-0.343	0.000	0.000	0.000	0.000
117	A	168	PRO	0	-0.008	0.010	23.613	0.531	0.531	0.000	0.000	0.000	0.000
118	A	169	GLN	0	0.010	-0.026	25.087	-0.484	-0.484	0.000	0.000	0.000	0.000
119	A	170	TYR	0	-0.072	-0.059	21.114	0.388	0.388	0.000	0.000	0.000	0.000
120	A	171	GLY	0	0.027	0.029	20.713	-0.630	-0.630	0.000	0.000	0.000	0.000
121	A	172	HIS	0	0.002	0.012	18.445	0.139	0.139	0.000	0.000	0.000	0.000
122	A	173	LEU	0	-0.015	-0.016	20.354	-0.157	-0.157	0.000	0.000	0.000	0.000
123	A	174	ALA	0	-0.005	0.006	19.731	0.756	0.756	0.000	0.000	0.000	0.000
124	A	175	ALA	0	-0.004	-0.013	21.016	-0.209	-0.209	0.000	0.000	0.000	0.000
125	A	176	VAL	0	0.033	0.026	17.195	0.018	0.018	0.000	0.000	0.000	0.000
126	A	177	PRO	0	-0.014	-0.025	20.627	0.009	0.009	0.000	0.000	0.000	0.000
127	A	178	SER	0	-0.054	-0.042	19.960	0.474	0.474	0.000	0.000	0.000	0.000
128	A	179	ALA	0	0.045	0.035	18.460	0.202	0.202	0.000	0.000	0.000	0.000
129	A	180	ASN	0	-0.002	-0.018	20.498	0.072	0.072	0.000	0.000	0.000	0.000
130	A	181	ALA	0	0.016	0.002	18.169	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	182	LEU	0	-0.021	-0.011	19.736	0.523	0.523	0.000	0.000	0.000	0.000
132	A	183	ILE	0	0.027	0.013	15.072	-1.066	-1.066	0.000	0.000	0.000	0.000
133	A	184	ILE	0	-0.011	-0.010	16.811	1.162	1.162	0.000	0.000	0.000	0.000
134	A	185	SER	0	-0.005	-0.013	16.083	-1.696	-1.696	0.000	0.000	0.000	0.000
135	A	186	ASP	-1	-0.775	-0.857	16.994	-12.967	-12.967	0.000	0.000	0.000	0.000
136	A	187	ARG	0	0.022	-0.020	16.966	-0.919	-0.919	0.000	0.000	0.000	0.000
137	A	188	SER	0	0.030	-0.021	14.195	0.638	0.638	0.000	0.000	0.000	0.000
138	A	189	ALA	0	-0.019	-0.013	17.063	0.208	0.208	0.000	0.000	0.000	0.000
139	A	190	ASN	0	-0.041	-0.022	20.632	1.068	1.068	0.000	0.000	0.000	0.000
140	A	191	ILE	0	0.002	0.005	15.639	0.574	0.574	0.000	0.000	0.000	0.000
141	A	192	ALA	0	-0.008	-0.003	19.608	0.275	0.275	0.000	0.000	0.000	0.000
142	A	193	ARG	1	0.890	0.945	20.767	12.689	12.689	0.000	0.000	0.000	0.000
143	A	194	ILE	0	-0.008	-0.006	22.055	0.479	0.479	0.000	0.000	0.000	0.000
144	A	195	GLU	-1	-0.787	-0.878	18.131	-17.388	-17.388	0.000	0.000	0.000	0.000
145	A	196	ASP	-1	-0.866	-0.925	22.153	-11.534	-11.534	0.000	0.000	0.000	0.000
146	A	197	VAL	0	0.027	0.017	25.324	0.459	0.459	0.000	0.000	0.000	0.000
147	A	198	ILE	0	-0.026	-0.007	22.127	0.368	0.368	0.000	0.000	0.000	0.000
148	A	199	ARG	1	0.902	0.946	24.812	12.156	12.156	0.000	0.000	0.000	0.000
149	A	200	GLN	0	-0.019	-0.011	26.516	0.230	0.230	0.000	0.000	0.000	0.000
150	A	201	LEU	0	-0.020	-0.021	29.112	0.399	0.399	0.000	0.000	0.000	0.000
151	A	202	ASP	-1	-0.751	-0.843	27.222	-11.381	-11.381	0.000	0.000	0.000	0.000
152	A	203	GLN	0	-0.007	0.012	29.517	0.070	0.070	0.000	0.000	0.000	0.000
153	A	204	LYS	0	-0.067	-0.019	32.315	0.499	0.499	0.000	0.000	0.000	0.000
154	A	205	GLY	0	0.011	-0.005	34.374	-0.131	-0.131	0.000	0.000	0.000	0.000
155	A	206	SER	0	-0.020	-0.012	36.627	0.136	0.136	0.000	0.000	0.000	0.000
156	A	207	HIS	1	0.877	0.917	32.434	9.746	9.746	0.000	0.000	0.000	0.000
157	A	208	ASP	-1	-0.836	-0.902	35.598	-8.069	-8.069	0.000	0.000	0.000	0.000
158	A	209	TYR	0	-0.044	-0.036	35.282	0.046	0.046	0.000	0.000	0.000	0.000
159	A	210	SER	0	-0.020	-0.001	39.319	0.082	0.082	0.000	0.000	0.000	0.000
160	A	211	VAL	0	-0.027	-0.018	39.070	-0.177	-0.177	0.000	0.000	0.000	0.000
161	A	212	ILE	0	-0.006	0.002	41.711	0.201	0.201	0.000	0.000	0.000	0.000
162	A	213	ASN	0	-0.015	-0.022	41.929	-0.326	-0.326	0.000	0.000	0.000	0.000
163	A	214	LEU	0	-0.029	0.012	43.089	0.146	0.146	0.000	0.000	0.000	0.000
164	A	215	ARG	1	0.881	0.935	45.748	6.022	6.022	0.000	0.000	0.000	0.000
165	A	216	TYR	0	-0.032	-0.033	48.577	0.072	0.072	0.000	0.000	0.000	0.000
166	A	217	GLY	0	0.036	0.032	47.685	0.003	0.003	0.000	0.000	0.000	0.000
167	A	218	TRP	0	-0.001	-0.003	39.091	-0.208	-0.208	0.000	0.000	0.000	0.000
168	A	219	VAL	0	0.007	-0.009	38.886	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	220	MET	0	-0.037	-0.014	36.117	-0.126	-0.126	0.000	0.000	0.000	0.000
170	A	221	ASP	-1	-0.815	-0.904	40.622	-7.167	-7.167	0.000	0.000	0.000	0.000
171	A	222	ALA	0	0.006	0.001	43.765	0.072	0.072	0.000	0.000	0.000	0.000
172	A	223	ALA	0	0.016	-0.005	39.363	0.040	0.040	0.000	0.000	0.000	0.000
173	A	224	GLU	-1	-0.962	-0.971	41.500	-7.540	-7.540	0.000	0.000	0.000	0.000
174	A	225	VAL	0	0.005	-0.002	42.360	0.085	0.085	0.000	0.000	0.000	0.000
175	A	226	LEU	0	-0.004	0.000	43.471	0.107	0.107	0.000	0.000	0.000	0.000
176	A	227	ASN	0	0.029	0.005	38.575	0.100	0.100	0.000	0.000	0.000	0.000
177	A	228	ASN	0	0.009	0.011	42.585	0.002	0.002	0.000	0.000	0.000	0.000
178	A	229	ALA	0	0.010	0.007	45.314	0.109	0.109	0.000	0.000	0.000	0.000
179	A	230	MET	0	-0.048	-0.021	41.719	0.149	0.149	0.000	0.000	0.000	0.000
180	A	231	SER	0	-0.019	-0.014	42.824	0.016	0.016	0.000	0.000	0.000	0.000
181	A	232	ARG	1	0.899	0.964	45.010	6.761	6.761	0.000	0.000	0.000	0.000
182	A	233	GLY	0	0.022	0.023	48.200	0.159	0.159	0.000	0.000	0.000	0.000
183	A	234	GLN	0	-0.034	-0.025	50.049	0.082	0.082	0.000	0.000	0.000	0.000
184	A	235	ALA	0	0.030	0.021	48.205	0.129	0.129	0.000	0.000	0.000	0.000
185	A	236	LYS	1	0.871	0.922	50.023	5.897	5.897	0.000	0.000	0.000	0.000
186	A	237	GLY	0	0.008	-0.002	51.396	0.047	0.047	0.000	0.000	0.000	0.000
187	A	238	ALA	0	0.009	0.004	46.687	-0.053	-0.053	0.000	0.000	0.000	0.000
188	A	239	ALA	0	-0.003	-0.003	45.646	-0.174	-0.174	0.000	0.000	0.000	0.000
189	A	240	GLY	0	0.021	0.006	42.421	0.048	0.048	0.000	0.000	0.000	0.000
190	A	241	ALA	0	-0.052	-0.019	41.518	-0.163	-0.163	0.000	0.000	0.000	0.000
191	A	242	GLN	0	0.007	-0.010	34.769	-0.198	-0.198	0.000	0.000	0.000	0.000
192	A	243	VAL	0	0.001	0.004	39.009	0.072	0.072	0.000	0.000	0.000	0.000
193	A	244	ILE	0	0.011	0.017	32.263	-0.156	-0.156	0.000	0.000	0.000	0.000
194	A	245	ALA	0	0.030	0.011	35.281	0.242	0.242	0.000	0.000	0.000	0.000
195	A	246	ASP	-1	-0.798	-0.886	34.088	-9.731	-9.731	0.000	0.000	0.000	0.000
196	A	247	ALA	0	0.058	0.012	35.173	0.207	0.207	0.000	0.000	0.000	0.000
197	A	248	ARG	1	0.806	0.898	29.344	10.441	10.441	0.000	0.000	0.000	0.000
198	A	249	THR	0	-0.026	-0.017	35.663	0.119	0.119	0.000	0.000	0.000	0.000
199	A	250	ASN	0	-0.018	-0.008	38.691	0.061	0.061	0.000	0.000	0.000	0.000
200	A	251	ARG	1	0.900	0.954	35.008	8.934	8.934	0.000	0.000	0.000	0.000
201	A	252	LEU	0	-0.015	-0.006	38.807	-0.221	-0.221	0.000	0.000	0.000	0.000
202	A	253	ILE	0	-0.014	-0.007	34.668	0.108	0.108	0.000	0.000	0.000	0.000
203	A	254	ILE	0	-0.007	-0.004	38.437	-0.061	-0.061	0.000	0.000	0.000	0.000
204	A	255	LEU	0	0.062	0.022	34.903	0.031	0.031	0.000	0.000	0.000	0.000
205	A	256	GLY	0	0.058	0.015	39.341	0.183	0.183	0.000	0.000	0.000	0.000
206	A	257	PRO	0	0.016	0.022	41.226	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	258	PRO	0	0.033	0.008	43.542	0.093	0.093	0.000	0.000	0.000	0.000
208	A	259	GLN	0	0.036	0.009	45.981	0.008	0.008	0.000	0.000	0.000	0.000
209	A	260	ALA	0	0.020	0.027	45.366	0.088	0.088	0.000	0.000	0.000	0.000
210	A	261	ARG	1	0.833	0.926	41.530	7.685	7.685	0.000	0.000	0.000	0.000
211	A	262	ALA	0	0.028	0.009	44.905	0.016	0.016	0.000	0.000	0.000	0.000
212	A	263	LYS	1	0.859	0.930	48.240	6.126	6.126	0.000	0.000	0.000	0.000
213	A	264	LEU	0	0.013	-0.003	42.715	0.095	0.095	0.000	0.000	0.000	0.000
214	A	265	VAL	0	0.007	0.005	45.128	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	266	GLN	0	0.007	0.007	47.166	0.082	0.082	0.000	0.000	0.000	0.000
216	A	267	LEU	0	-0.020	-0.006	48.234	0.089	0.089	0.000	0.000	0.000	0.000
217	A	268	ALA	0	0.030	0.020	45.756	0.048	0.048	0.000	0.000	0.000	0.000
218	A	269	GLN	0	0.009	-0.001	47.659	0.062	0.062	0.000	0.000	0.000	0.000
219	A	270	SER	0	-0.096	-0.051	50.289	0.091	0.091	0.000	0.000	0.000	0.000
220	A	271	LEU	0	-0.037	-0.020	46.933	0.054	0.054	0.000	0.000	0.000	0.000
221	A	272	ASP	-1	-0.783	-0.871	48.623	-6.696	-6.696	0.000	0.000	0.000	0.000
222	A	273	THR	-1	-0.962	-0.967	50.606	-5.789	-5.789	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:ALA)