FMO DATABASE

FMODB ID: Q53JY

Calculation Name: 2A5L-B-Xray549

Preferred Name:

Target Type:

Ligand Name: magnesium ion

Ligand 3-letter code: MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A5L

Chain ID: B

ChEMBL ID:

UniProt ID: Q9I509

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1834178.160886
FMO2-HF: Nuclear repulsion	1765983.21709
FMO2-HF: Total energy	-68194.943796
FMO2-MP2: Total energy	-68393.582324

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(B:3:SER)

Summations of interaction energy for fragment #1(B:3:SER)

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.
-28.659	-26.57	2.033	-1.607	-2.515	-0.014

Interaction energy analysis for fragmet #1(B:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / 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	B	5	TYR	0	-0.031	-0.026	3.499	-4.362	-2.859	0.032	-0.616	-0.920	-0.002
32	B	34	GLU	-1	-0.904	-0.947	2.191	-57.008	-56.425	2.002	-0.989	-1.596	-0.012
33	B	35	ALA	0	0.025	0.007	5.063	2.917	2.920	-0.001	-0.002	0.001	0.000
4	B	6	ILE	0	0.034	0.036	5.744	3.949	3.949	0.000	0.000	0.000	0.000
5	B	7	LEU	0	-0.051	-0.022	9.420	-0.510	-0.510	0.000	0.000	0.000	0.000
6	B	8	VAL	0	0.009	0.000	11.831	1.756	1.756	0.000	0.000	0.000	0.000
7	B	9	LEU	0	0.033	0.025	14.515	0.246	0.246	0.000	0.000	0.000	0.000
8	B	10	TYR	0	0.008	-0.004	17.253	0.811	0.811	0.000	0.000	0.000	0.000
9	B	11	TYR	0	0.075	0.054	20.758	0.189	0.189	0.000	0.000	0.000	0.000
10	B	12	SER	0	0.005	-0.027	24.039	0.260	0.260	0.000	0.000	0.000	0.000
11	B	13	ARG	1	0.899	0.969	26.163	9.765	9.765	0.000	0.000	0.000	0.000
12	B	14	HIS	0	0.039	0.003	29.208	0.031	0.031	0.000	0.000	0.000	0.000
13	B	15	GLY	0	0.064	0.046	26.282	0.189	0.189	0.000	0.000	0.000	0.000
14	B	16	ALA	0	0.041	0.027	25.294	-0.526	-0.526	0.000	0.000	0.000	0.000
15	B	17	THR	0	0.049	-0.007	23.425	-0.214	-0.214	0.000	0.000	0.000	0.000
16	B	18	ALA	0	-0.001	0.003	21.134	-0.666	-0.666	0.000	0.000	0.000	0.000
17	B	19	GLU	-1	-0.819	-0.872	20.327	-14.954	-14.954	0.000	0.000	0.000	0.000
18	B	20	MET	0	-0.010	0.003	20.578	-0.457	-0.457	0.000	0.000	0.000	0.000
19	B	21	ALA	0	0.013	0.012	17.406	-0.614	-0.614	0.000	0.000	0.000	0.000
20	B	22	ARG	1	0.863	0.914	16.184	13.626	13.626	0.000	0.000	0.000	0.000
21	B	23	GLN	0	0.020	-0.002	16.174	-1.223	-1.223	0.000	0.000	0.000	0.000
22	B	24	ILE	0	0.009	0.014	14.841	-0.320	-0.320	0.000	0.000	0.000	0.000
23	B	25	ALA	0	0.002	-0.007	12.267	-1.027	-1.027	0.000	0.000	0.000	0.000
24	B	26	ARG	1	0.961	0.977	12.030	16.757	16.757	0.000	0.000	0.000	0.000
25	B	27	GLY	0	0.022	0.019	14.120	-0.047	-0.047	0.000	0.000	0.000	0.000
26	B	28	VAL	0	-0.062	-0.030	8.732	-0.108	-0.108	0.000	0.000	0.000	0.000
27	B	29	GLU	-1	-0.944	-0.963	9.462	-25.605	-25.605	0.000	0.000	0.000	0.000
28	B	30	GLN	0	-0.045	-0.036	10.517	0.144	0.144	0.000	0.000	0.000	0.000
29	B	31	GLY	0	-0.024	-0.002	12.039	1.082	1.082	0.000	0.000	0.000	0.000
30	B	32	GLY	0	-0.005	0.005	8.933	-0.483	-0.483	0.000	0.000	0.000	0.000
31	B	33	PHE	0	-0.039	-0.028	5.628	-5.267	-5.267	0.000	0.000	0.000	0.000
34	B	36	ARG	1	0.825	0.915	5.481	39.954	39.954	0.000	0.000	0.000	0.000
35	B	37	VAL	0	0.026	0.020	10.055	1.948	1.948	0.000	0.000	0.000	0.000
36	B	38	ARG	1	0.835	0.918	10.718	24.588	24.588	0.000	0.000	0.000	0.000
37	B	39	THR	0	-0.025	-0.019	15.713	0.905	0.905	0.000	0.000	0.000	0.000
38	B	40	VAL	0	0.024	0.002	19.260	-0.530	-0.530	0.000	0.000	0.000	0.000
39	B	41	PRO	0	0.011	-0.001	22.022	0.286	0.286	0.000	0.000	0.000	0.000
40	B	42	ALA	0	-0.037	-0.019	24.950	0.105	0.105	0.000	0.000	0.000	0.000
41	B	43	VAL	0	-0.002	-0.007	28.317	-0.134	-0.134	0.000	0.000	0.000	0.000
42	B	44	SER	0	-0.066	-0.040	30.800	0.072	0.072	0.000	0.000	0.000	0.000
43	B	45	THR	0	-0.024	-0.013	34.360	-0.159	-0.159	0.000	0.000	0.000	0.000
44	B	46	GLU	-2	-1.857	-1.906	36.308	-16.977	-16.977	0.000	0.000	0.000	0.000
45	B	59	ALA	1	0.846	0.916	18.724	15.576	15.576	0.000	0.000	0.000	0.000
46	B	60	LEU	0	0.118	0.054	14.217	0.649	0.649	0.000	0.000	0.000	0.000
47	B	61	TYR	0	0.020	0.012	17.360	-0.240	-0.240	0.000	0.000	0.000	0.000
48	B	62	ALA	0	-0.012	0.003	15.447	-0.992	-0.992	0.000	0.000	0.000	0.000
49	B	63	THR	0	-0.006	-0.005	13.820	0.813	0.813	0.000	0.000	0.000	0.000
50	B	64	LEU	0	0.078	0.023	15.735	-0.538	-0.538	0.000	0.000	0.000	0.000
51	B	65	GLU	-1	-0.853	-0.937	12.116	-20.102	-20.102	0.000	0.000	0.000	0.000
52	B	66	ASP	-1	-0.806	-0.884	10.658	-28.225	-28.225	0.000	0.000	0.000	0.000
53	B	67	LEU	0	0.017	0.026	11.117	-1.984	-1.984	0.000	0.000	0.000	0.000
54	B	68	LYS	1	0.925	0.968	13.253	19.936	19.936	0.000	0.000	0.000	0.000
55	B	69	ASN	0	-0.013	-0.022	8.084	1.680	1.680	0.000	0.000	0.000	0.000
56	B	70	CYS	0	-0.110	-0.024	8.053	-3.890	-3.890	0.000	0.000	0.000	0.000
57	B	71	ALA	0	0.043	0.005	7.418	1.357	1.357	0.000	0.000	0.000	0.000
58	B	72	GLY	0	0.069	0.028	9.411	2.430	2.430	0.000	0.000	0.000	0.000
59	B	73	LEU	0	-0.050	-0.024	12.047	-1.539	-1.539	0.000	0.000	0.000	0.000
60	B	74	ALA	0	0.031	0.023	14.718	1.080	1.080	0.000	0.000	0.000	0.000
61	B	75	LEU	0	-0.010	-0.007	16.787	-0.383	-0.383	0.000	0.000	0.000	0.000
62	B	76	GLY	0	0.038	0.010	19.881	0.649	0.649	0.000	0.000	0.000	0.000
63	B	77	SER	0	0.010	-0.030	22.093	0.066	0.066	0.000	0.000	0.000	0.000
64	B	78	PRO	0	-0.079	-0.021	25.773	0.207	0.207	0.000	0.000	0.000	0.000
65	B	79	THR	0	0.053	0.031	28.914	0.040	0.040	0.000	0.000	0.000	0.000
66	B	80	ARG	1	0.857	0.921	31.689	10.107	10.107	0.000	0.000	0.000	0.000
67	B	81	PHE	0	0.043	0.018	33.976	-0.055	-0.055	0.000	0.000	0.000	0.000
68	B	82	GLY	0	0.053	0.044	34.656	0.126	0.126	0.000	0.000	0.000	0.000
69	B	83	ASN	0	-0.023	-0.009	31.992	-0.170	-0.170	0.000	0.000	0.000	0.000
70	B	84	MET	0	0.028	0.024	26.232	-0.146	-0.146	0.000	0.000	0.000	0.000
71	B	85	ALA	0	-0.044	-0.026	28.000	0.364	0.364	0.000	0.000	0.000	0.000
72	B	86	SER	0	0.074	0.024	28.395	-0.416	-0.416	0.000	0.000	0.000	0.000
73	B	87	PRO	0	0.016	0.013	26.543	-0.131	-0.131	0.000	0.000	0.000	0.000
74	B	88	LEU	0	-0.018	-0.009	21.596	-0.403	-0.403	0.000	0.000	0.000	0.000
75	B	89	LYS	1	0.833	0.892	24.664	10.729	10.729	0.000	0.000	0.000	0.000
76	B	90	TYR	0	0.055	0.029	26.752	-0.112	-0.112	0.000	0.000	0.000	0.000
77	B	91	PHE	0	-0.012	-0.011	17.697	-0.143	-0.143	0.000	0.000	0.000	0.000
78	B	92	LEU	0	-0.004	-0.015	21.358	-0.425	-0.425	0.000	0.000	0.000	0.000
79	B	93	ASP	-1	-0.791	-0.845	23.775	-11.296	-11.296	0.000	0.000	0.000	0.000
80	B	94	GLY	0	0.011	0.013	24.133	0.177	0.177	0.000	0.000	0.000	0.000
81	B	95	THR	0	-0.090	-0.072	20.141	-0.404	-0.404	0.000	0.000	0.000	0.000
82	B	96	SER	0	0.059	0.024	22.202	-0.253	-0.253	0.000	0.000	0.000	0.000
83	B	97	SER	0	-0.007	-0.003	21.665	-0.016	-0.016	0.000	0.000	0.000	0.000
84	B	98	LEU	0	-0.003	-0.018	16.790	-0.297	-0.297	0.000	0.000	0.000	0.000
85	B	99	TRP	0	-0.025	-0.007	19.835	-0.277	-0.277	0.000	0.000	0.000	0.000
86	B	100	LEU	0	-0.011	-0.007	22.712	0.018	0.018	0.000	0.000	0.000	0.000
87	B	101	THR	0	-0.045	-0.009	18.318	0.194	0.194	0.000	0.000	0.000	0.000
88	B	102	GLY	0	0.050	0.030	19.314	-0.688	-0.688	0.000	0.000	0.000	0.000
89	B	103	SER	0	-0.053	-0.035	15.380	-0.746	-0.746	0.000	0.000	0.000	0.000
90	B	104	LEU	0	-0.045	-0.041	15.212	-1.739	-1.739	0.000	0.000	0.000	0.000
91	B	105	VAL	0	0.050	0.034	17.210	-0.048	-0.048	0.000	0.000	0.000	0.000
92	B	106	GLY	0	-0.019	-0.007	17.352	-0.794	-0.794	0.000	0.000	0.000	0.000
93	B	107	LYS	1	0.839	0.937	11.853	24.923	24.923	0.000	0.000	0.000	0.000
94	B	108	PRO	0	0.002	0.014	13.356	1.295	1.295	0.000	0.000	0.000	0.000
95	B	109	ALA	0	-0.013	-0.017	15.294	-1.264	-1.264	0.000	0.000	0.000	0.000
96	B	110	ALA	0	0.053	0.042	17.873	0.946	0.946	0.000	0.000	0.000	0.000
97	B	111	VAL	0	-0.016	-0.008	19.723	-0.399	-0.399	0.000	0.000	0.000	0.000
98	B	112	PHE	0	-0.015	-0.003	18.478	0.248	0.248	0.000	0.000	0.000	0.000
99	B	113	THR	0	-0.015	-0.020	23.314	0.018	0.018	0.000	0.000	0.000	0.000
100	B	114	SER	0	-0.003	-0.019	26.556	0.100	0.100	0.000	0.000	0.000	0.000
101	B	115	THR	0	-0.021	-0.020	28.795	0.190	0.190	0.000	0.000	0.000	0.000
102	B	116	ALA	0	0.019	0.018	32.593	-0.021	-0.021	0.000	0.000	0.000	0.000
103	B	117	SER	0	-0.015	-0.006	35.499	0.361	0.361	0.000	0.000	0.000	0.000
104	B	118	LEU	0	0.047	0.008	37.213	-0.177	-0.177	0.000	0.000	0.000	0.000
105	B	119	HIS	0	-0.008	0.005	39.796	0.040	0.040	0.000	0.000	0.000	0.000
106	B	120	GLY	0	0.010	0.019	36.614	0.011	0.011	0.000	0.000	0.000	0.000
107	B	121	GLY	0	0.044	0.016	35.690	-0.041	-0.041	0.000	0.000	0.000	0.000
108	B	122	GLN	0	-0.001	0.006	29.777	-0.552	-0.552	0.000	0.000	0.000	0.000
109	B	123	GLU	-1	-0.849	-0.921	30.636	-9.789	-9.789	0.000	0.000	0.000	0.000
110	B	124	THR	0	0.023	0.009	31.301	-0.252	-0.252	0.000	0.000	0.000	0.000
111	B	125	THR	0	-0.019	-0.011	28.990	-0.099	-0.099	0.000	0.000	0.000	0.000
112	B	126	GLN	0	0.030	0.017	26.439	-0.250	-0.250	0.000	0.000	0.000	0.000
113	B	127	LEU	0	0.055	0.026	27.371	-0.378	-0.378	0.000	0.000	0.000	0.000
114	B	128	SER	0	-0.049	-0.047	29.272	-0.176	-0.176	0.000	0.000	0.000	0.000
115	B	129	MET	0	-0.065	-0.038	23.903	0.004	0.004	0.000	0.000	0.000	0.000
116	B	130	LEU	0	0.029	0.014	23.709	-0.568	-0.568	0.000	0.000	0.000	0.000
117	B	131	LEU	0	0.016	0.025	25.870	-0.221	-0.221	0.000	0.000	0.000	0.000
118	B	132	PRO	0	-0.001	0.006	24.870	-0.020	-0.020	0.000	0.000	0.000	0.000
119	B	133	LEU	0	0.005	-0.003	20.290	-0.421	-0.421	0.000	0.000	0.000	0.000
120	B	134	LEU	0	0.024	0.011	22.766	-0.328	-0.328	0.000	0.000	0.000	0.000
121	B	135	HIS	0	-0.046	-0.023	25.386	0.340	0.340	0.000	0.000	0.000	0.000
122	B	136	HIS	0	-0.038	-0.023	20.760	-0.180	-0.180	0.000	0.000	0.000	0.000
123	B	137	GLY	0	0.012	0.017	21.235	-0.610	-0.610	0.000	0.000	0.000	0.000
124	B	138	MET	0	-0.068	-0.016	16.078	-0.370	-0.370	0.000	0.000	0.000	0.000
125	B	139	LEU	0	0.009	0.009	17.783	0.896	0.896	0.000	0.000	0.000	0.000
126	B	140	VAL	0	-0.017	-0.013	19.323	-0.637	-0.637	0.000	0.000	0.000	0.000
127	B	141	LEU	0	-0.050	-0.020	16.969	0.467	0.467	0.000	0.000	0.000	0.000
128	B	142	GLY	0	0.056	0.022	21.558	-0.193	-0.193	0.000	0.000	0.000	0.000
129	B	143	ILE	0	-0.043	-0.019	22.218	-0.587	-0.587	0.000	0.000	0.000	0.000
130	B	144	PRO	0	-0.019	0.000	23.217	0.564	0.564	0.000	0.000	0.000	0.000
131	B	145	TYR	0	-0.004	-0.025	26.292	0.021	0.021	0.000	0.000	0.000	0.000
132	B	146	SER	0	0.002	0.005	28.994	0.171	0.171	0.000	0.000	0.000	0.000
133	B	147	GLU	-1	-0.898	-0.957	22.603	-13.422	-13.422	0.000	0.000	0.000	0.000
134	B	148	PRO	0	-0.004	-0.010	26.965	0.059	0.059	0.000	0.000	0.000	0.000
135	B	149	ALA	0	-0.015	-0.001	28.570	0.169	0.169	0.000	0.000	0.000	0.000
136	B	150	LEU	0	-0.044	-0.018	27.974	0.257	0.257	0.000	0.000	0.000	0.000
137	B	151	LEU	0	-0.036	-0.009	23.085	-0.270	-0.270	0.000	0.000	0.000	0.000
138	B	152	GLU	-1	-0.924	-0.938	27.532	-9.524	-9.524	0.000	0.000	0.000	0.000
139	B	153	THR	0	-0.016	-0.026	26.663	-0.102	-0.102	0.000	0.000	0.000	0.000
140	B	154	ARG	0	-0.007	-0.014	29.951	-0.009	-0.009	0.000	0.000	0.000	0.000
141	B	155	GLY	0	0.042	0.017	31.122	-0.280	-0.280	0.000	0.000	0.000	0.000
142	B	156	GLY	0	0.005	0.000	31.793	0.339	0.339	0.000	0.000	0.000	0.000
143	B	157	GLY	0	-0.006	-0.004	30.209	-0.240	-0.240	0.000	0.000	0.000	0.000
144	B	158	THR	0	0.008	0.005	27.931	0.168	0.168	0.000	0.000	0.000	0.000
145	B	159	PRO	0	0.066	0.023	27.869	-0.386	-0.386	0.000	0.000	0.000	0.000
146	B	160	TYR	0	-0.031	-0.014	26.465	-0.491	-0.491	0.000	0.000	0.000	0.000
147	B	161	GLY	0	0.028	0.007	23.536	-0.545	-0.545	0.000	0.000	0.000	0.000
148	B	162	ALA	0	0.003	0.020	22.404	0.289	0.289	0.000	0.000	0.000	0.000
149	B	163	SER	0	-0.043	-0.049	24.311	0.324	0.324	0.000	0.000	0.000	0.000
150	B	164	HIS	0	0.033	0.035	27.042	-0.355	-0.355	0.000	0.000	0.000	0.000
151	B	165	PHE	0	0.006	0.013	28.933	0.149	0.149	0.000	0.000	0.000	0.000
152	B	166	ALA	0	0.011	0.008	30.721	0.004	0.004	0.000	0.000	0.000	0.000
153	B	167	GLY	0	0.033	0.026	32.437	0.102	0.102	0.000	0.000	0.000	0.000
154	B	168	ALA	0	0.007	-0.009	35.878	-0.160	-0.160	0.000	0.000	0.000	0.000
155	B	169	ASP	-1	-0.838	-0.913	36.292	-8.786	-8.786	0.000	0.000	0.000	0.000
156	B	170	GLY	0	-0.064	-0.040	33.071	-0.225	-0.225	0.000	0.000	0.000	0.000
157	B	171	LYS	1	0.816	0.901	31.580	9.435	9.435	0.000	0.000	0.000	0.000
158	B	172	ARG	1	0.801	0.895	31.466	9.653	9.653	0.000	0.000	0.000	0.000
159	B	173	SER	0	0.022	-0.008	29.192	-0.198	-0.198	0.000	0.000	0.000	0.000
160	B	174	LEU	0	-0.033	-0.011	23.820	0.141	0.141	0.000	0.000	0.000	0.000
161	B	175	ASP	-1	-0.789	-0.900	27.976	-10.179	-10.179	0.000	0.000	0.000	0.000
162	B	176	GLU	-1	-0.881	-0.953	27.703	-10.687	-10.687	0.000	0.000	0.000	0.000
163	B	177	HIS	1	0.862	0.959	26.770	10.082	10.082	0.000	0.000	0.000	0.000
164	B	178	GLU	-1	-0.713	-0.850	26.469	-10.852	-10.852	0.000	0.000	0.000	0.000
165	B	179	LEU	0	-0.023	-0.015	23.404	-0.693	-0.693	0.000	0.000	0.000	0.000
166	B	180	THR	0	-0.019	-0.022	22.105	-0.853	-0.853	0.000	0.000	0.000	0.000
167	B	181	LEU	0	0.006	0.005	22.159	-0.562	-0.562	0.000	0.000	0.000	0.000
168	B	182	CYS	0	-0.093	-0.045	20.167	-0.427	-0.427	0.000	0.000	0.000	0.000
169	B	183	ARG	1	0.883	0.938	17.691	13.736	13.736	0.000	0.000	0.000	0.000
170	B	184	ALA	0	0.050	0.030	17.468	-0.929	-0.929	0.000	0.000	0.000	0.000
171	B	185	LEU	0	0.002	0.000	18.558	-0.500	-0.500	0.000	0.000	0.000	0.000
172	B	186	GLY	0	-0.009	-0.011	15.104	-0.646	-0.646	0.000	0.000	0.000	0.000
173	B	187	LYS	1	0.907	0.971	13.736	15.770	15.770	0.000	0.000	0.000	0.000
174	B	188	ARG	1	0.948	0.972	14.216	13.454	13.454	0.000	0.000	0.000	0.000
175	B	189	LEU	0	-0.034	-0.006	13.571	-0.071	-0.071	0.000	0.000	0.000	0.000
176	B	190	ALA	0	-0.007	0.014	10.038	-0.828	-0.828	0.000	0.000	0.000	0.000
177	B	191	GLU	-1	-0.843	-0.939	10.777	-19.285	-19.285	0.000	0.000	0.000	0.000
178	B	192	THR	0	-0.082	-0.053	13.076	0.918	0.918	0.000	0.000	0.000	0.000
179	B	193	ALA	0	0.005	-0.011	9.842	0.249	0.249	0.000	0.000	0.000	0.000
180	B	194	GLY	0	-0.020	-0.013	9.298	-1.190	-1.190	0.000	0.000	0.000	0.000
181	B	195	LYS	1	0.943	0.975	10.259	16.605	16.605	0.000	0.000	0.000	0.000
182	B	196	LEU	0	-0.036	-0.010	13.030	1.094	1.094	0.000	0.000	0.000	0.000
183	B	197	GLY	0	-0.050	-0.006	9.843	0.001	0.001	0.000	0.000	0.000	0.000
184	B	198	SER	-1	-0.991	-0.992	10.873	-20.159	-20.159	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:SER)