FMO DATABASE

FMODB ID: 87GRY

Calculation Name: 3TR8-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion | magnesium ion | manganese (ii) ion

Ligand 3-letter code: ACT | MG | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3TR8

Chain ID: A

ChEMBL ID:

UniProt ID: Q83C93

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	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2035180.706303
FMO2-HF: Nuclear repulsion	1961217.166103
FMO2-HF: Total energy	-73963.5402
FMO2-MP2: Total energy	-74179.590487

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2: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.
-110.355	-108.691	-0.011	-0.813	-0.84	-0.003

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.911

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	0	ALA	0	0.048	0.019	3.729	-2.844	-1.180	-0.011	-0.813	-0.840	-0.003
4	A	1	MET	0	0.007	0.019	6.482	3.512	3.512	0.000	0.000	0.000	0.000
5	A	2	ASP	-1	-0.844	-0.922	7.882	-25.683	-25.683	0.000	0.000	0.000	0.000
6	A	3	PHE	0	-0.078	-0.024	8.876	1.398	1.398	0.000	0.000	0.000	0.000
7	A	4	SER	0	0.000	-0.012	9.063	-2.764	-2.764	0.000	0.000	0.000	0.000
8	A	5	ASP	-1	-0.805	-0.885	11.438	-18.556	-18.556	0.000	0.000	0.000	0.000
9	A	6	ASP	-1	-0.920	-0.946	13.655	-16.994	-16.994	0.000	0.000	0.000	0.000
10	A	7	ASN	0	-0.059	-0.033	12.662	0.835	0.835	0.000	0.000	0.000	0.000
11	A	8	LEU	0	-0.037	-0.019	16.113	0.734	0.734	0.000	0.000	0.000	0.000
12	A	9	ILE	0	-0.007	-0.015	19.791	-0.185	-0.185	0.000	0.000	0.000	0.000
13	A	10	TRP	0	-0.014	-0.020	21.801	0.929	0.929	0.000	0.000	0.000	0.000
14	A	11	LEU	0	-0.035	-0.028	24.855	-0.274	-0.274	0.000	0.000	0.000	0.000
15	A	12	ASP	-1	-0.886	-0.931	27.826	-9.197	-9.197	0.000	0.000	0.000	0.000
16	A	13	LEU	0	-0.044	-0.029	31.442	-0.145	-0.145	0.000	0.000	0.000	0.000
17	A	14	GLU	-1	-0.785	-0.888	34.498	-8.035	-8.035	0.000	0.000	0.000	0.000
18	A	15	MET	0	-0.026	-0.021	36.925	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	16	THR	0	-0.044	-0.057	40.744	0.066	0.066	0.000	0.000	0.000	0.000
20	A	17	GLY	0	0.032	0.007	43.865	0.207	0.207	0.000	0.000	0.000	0.000
21	A	18	LEU	0	-0.046	-0.019	43.473	-0.159	-0.159	0.000	0.000	0.000	0.000
22	A	19	ASP	-1	-0.869	-0.931	44.539	-6.797	-6.797	0.000	0.000	0.000	0.000
23	A	20	PRO	0	0.008	0.006	40.579	0.011	0.011	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.864	-0.930	42.518	-7.284	-7.284	0.000	0.000	0.000	0.000
25	A	22	ARG	1	0.857	0.936	45.065	6.347	6.347	0.000	0.000	0.000	0.000
26	A	23	ASP	-1	-0.804	-0.881	43.779	-6.850	-6.850	0.000	0.000	0.000	0.000
27	A	24	ARG	1	0.849	0.924	41.329	7.225	7.225	0.000	0.000	0.000	0.000
28	A	25	ILE	0	0.022	0.019	34.776	0.067	0.067	0.000	0.000	0.000	0.000
29	A	26	ILE	0	-0.023	-0.016	38.613	0.108	0.108	0.000	0.000	0.000	0.000
30	A	27	GLU	-1	-0.781	-0.879	34.012	-8.980	-8.980	0.000	0.000	0.000	0.000
31	A	28	ILE	0	0.016	0.011	29.021	0.016	0.016	0.000	0.000	0.000	0.000
32	A	29	ALA	0	0.002	0.014	28.965	-0.061	-0.061	0.000	0.000	0.000	0.000
33	A	30	THR	0	0.028	-0.011	24.123	-0.219	-0.219	0.000	0.000	0.000	0.000
34	A	31	ILE	0	-0.001	0.012	21.841	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	32	VAL	0	-0.010	0.005	17.047	0.131	0.131	0.000	0.000	0.000	0.000
36	A	33	THR	0	0.019	0.007	18.082	0.055	0.055	0.000	0.000	0.000	0.000
37	A	34	ASN	0	0.023	0.008	13.916	0.484	0.484	0.000	0.000	0.000	0.000
38	A	35	SER	0	0.005	-0.030	15.903	1.062	1.062	0.000	0.000	0.000	0.000
39	A	36	HIS	0	-0.098	-0.055	17.044	1.416	1.416	0.000	0.000	0.000	0.000
40	A	37	LEU	0	0.015	0.013	18.700	0.712	0.712	0.000	0.000	0.000	0.000
41	A	38	ASP	-1	-0.792	-0.858	16.616	-15.781	-15.781	0.000	0.000	0.000	0.000
42	A	39	ILE	0	-0.025	-0.027	17.886	-0.442	-0.442	0.000	0.000	0.000	0.000
43	A	40	LEU	0	-0.069	-0.014	13.102	-0.309	-0.309	0.000	0.000	0.000	0.000
44	A	41	ALA	0	0.012	-0.003	16.306	-0.175	-0.175	0.000	0.000	0.000	0.000
45	A	42	GLU	-1	-0.830	-0.879	18.909	-11.603	-11.603	0.000	0.000	0.000	0.000
46	A	43	GLY	0	0.023	0.001	22.311	-0.428	-0.428	0.000	0.000	0.000	0.000
47	A	44	PRO	0	-0.072	-0.029	23.745	0.338	0.338	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.011	-0.006	26.895	0.066	0.066	0.000	0.000	0.000	0.000
49	A	46	PHE	0	-0.028	-0.010	28.206	0.184	0.184	0.000	0.000	0.000	0.000
50	A	47	ALA	0	0.042	0.026	32.763	0.091	0.091	0.000	0.000	0.000	0.000
51	A	48	ILE	0	-0.046	-0.012	34.212	-0.076	-0.076	0.000	0.000	0.000	0.000
52	A	49	HIS	0	-0.019	-0.004	37.490	0.348	0.348	0.000	0.000	0.000	0.000
53	A	50	GLN	0	0.014	-0.016	40.156	0.195	0.195	0.000	0.000	0.000	0.000
54	A	51	PRO	0	0.016	0.022	43.712	0.120	0.120	0.000	0.000	0.000	0.000
55	A	52	ASP	-1	-0.756	-0.893	47.384	-6.465	-6.465	0.000	0.000	0.000	0.000
56	A	53	LYS	1	0.847	0.931	50.078	5.853	5.853	0.000	0.000	0.000	0.000
57	A	54	LEU	0	-0.015	0.014	45.539	0.098	0.098	0.000	0.000	0.000	0.000
58	A	55	LEU	0	0.043	0.016	44.704	0.041	0.041	0.000	0.000	0.000	0.000
59	A	56	THR	0	-0.086	-0.072	48.659	0.078	0.078	0.000	0.000	0.000	0.000
60	A	57	ALA	0	-0.065	-0.025	51.146	0.135	0.135	0.000	0.000	0.000	0.000
61	A	58	MET	0	0.005	0.031	46.661	-0.100	-0.100	0.000	0.000	0.000	0.000
62	A	59	ASP	-1	-0.818	-0.885	49.937	-6.324	-6.324	0.000	0.000	0.000	0.000
63	A	60	ASN	0	0.013	-0.018	51.047	-0.082	-0.082	0.000	0.000	0.000	0.000
64	A	61	TRP	0	-0.004	0.013	45.527	0.082	0.082	0.000	0.000	0.000	0.000
65	A	62	ASN	0	0.031	-0.002	45.155	-0.230	-0.230	0.000	0.000	0.000	0.000
66	A	63	THR	0	0.016	0.006	46.853	-0.102	-0.102	0.000	0.000	0.000	0.000
67	A	64	SER	0	-0.060	-0.012	48.910	-0.070	-0.070	0.000	0.000	0.000	0.000
68	A	65	HIS	1	0.861	0.921	44.014	6.869	6.869	0.000	0.000	0.000	0.000
69	A	66	HIS	0	0.067	0.034	41.604	-0.090	-0.090	0.000	0.000	0.000	0.000
70	A	67	THR	0	-0.060	-0.034	44.515	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	68	ALA	0	-0.053	-0.026	46.099	-0.037	-0.037	0.000	0.000	0.000	0.000
72	A	69	SER	0	0.040	0.024	40.545	0.008	0.008	0.000	0.000	0.000	0.000
73	A	70	GLY	0	0.012	0.003	41.104	-0.182	-0.182	0.000	0.000	0.000	0.000
74	A	71	LEU	0	-0.012	0.002	38.250	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	72	LEU	0	-0.004	-0.016	41.392	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.882	-0.944	44.473	-6.768	-6.768	0.000	0.000	0.000	0.000
77	A	74	ARG	1	0.808	0.881	35.164	8.640	8.640	0.000	0.000	0.000	0.000
78	A	75	VAL	0	-0.009	0.005	40.253	-0.111	-0.111	0.000	0.000	0.000	0.000
79	A	76	LYS	1	0.855	0.926	41.697	6.620	6.620	0.000	0.000	0.000	0.000
80	A	77	ASN	0	-0.102	-0.059	42.489	0.100	0.100	0.000	0.000	0.000	0.000
81	A	78	SER	0	-0.035	-0.011	37.322	-0.169	-0.169	0.000	0.000	0.000	0.000
82	A	79	SER	0	-0.033	-0.030	36.814	0.169	0.169	0.000	0.000	0.000	0.000
83	A	80	VAL	0	-0.030	0.006	33.130	-0.051	-0.051	0.000	0.000	0.000	0.000
84	A	81	ASP	-1	-0.816	-0.904	35.852	-8.576	-8.576	0.000	0.000	0.000	0.000
85	A	82	GLU	-1	-0.827	-0.940	34.716	-8.473	-8.473	0.000	0.000	0.000	0.000
86	A	83	VAL	0	0.003	0.005	33.049	-0.349	-0.349	0.000	0.000	0.000	0.000
87	A	84	GLU	-1	-0.867	-0.933	31.472	-9.988	-9.988	0.000	0.000	0.000	0.000
88	A	85	ALA	0	0.031	0.015	30.049	-0.440	-0.440	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.756	-0.850	28.716	-10.653	-10.653	0.000	0.000	0.000	0.000
90	A	87	THR	0	-0.058	-0.048	27.001	-0.510	-0.510	0.000	0.000	0.000	0.000
91	A	88	LEU	0	-0.027	-0.015	25.503	-0.638	-0.638	0.000	0.000	0.000	0.000
92	A	89	THR	0	0.003	-0.005	24.499	-0.515	-0.515	0.000	0.000	0.000	0.000
93	A	90	LEU	0	-0.043	-0.017	23.091	-0.552	-0.552	0.000	0.000	0.000	0.000
94	A	91	ALA	0	0.022	0.011	20.998	-0.698	-0.698	0.000	0.000	0.000	0.000
95	A	92	PHE	0	-0.062	-0.016	19.614	-0.777	-0.777	0.000	0.000	0.000	0.000
96	A	93	LEU	0	0.037	0.010	18.374	-0.983	-0.983	0.000	0.000	0.000	0.000
97	A	94	GLU	-1	-0.896	-0.959	17.355	-15.708	-15.708	0.000	0.000	0.000	0.000
98	A	95	LYS	1	0.846	0.933	14.225	15.568	15.568	0.000	0.000	0.000	0.000
99	A	96	TYR	0	-0.030	-0.014	13.056	-1.454	-1.454	0.000	0.000	0.000	0.000
100	A	97	VAL	0	0.029	0.023	13.719	-0.884	-0.884	0.000	0.000	0.000	0.000
101	A	98	SER	0	-0.047	-0.042	15.200	0.944	0.944	0.000	0.000	0.000	0.000
102	A	99	ALA	0	0.026	0.011	16.751	0.419	0.419	0.000	0.000	0.000	0.000
103	A	100	GLY	0	-0.041	-0.027	20.245	-0.321	-0.321	0.000	0.000	0.000	0.000
104	A	101	LYS	1	0.787	0.907	16.709	17.044	17.044	0.000	0.000	0.000	0.000
105	A	102	SER	0	0.087	0.044	20.018	0.213	0.213	0.000	0.000	0.000	0.000
106	A	103	PRO	0	-0.045	-0.014	21.335	0.493	0.493	0.000	0.000	0.000	0.000
107	A	104	LEU	0	0.030	0.027	24.463	-0.364	-0.364	0.000	0.000	0.000	0.000
108	A	105	CYS	0	-0.024	0.004	24.100	0.280	0.280	0.000	0.000	0.000	0.000
109	A	106	GLY	0	0.114	0.039	26.723	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	107	ASN	0	-0.041	-0.028	29.680	-0.097	-0.097	0.000	0.000	0.000	0.000
111	A	108	SER	0	0.000	-0.013	33.352	0.100	0.100	0.000	0.000	0.000	0.000
112	A	109	VAL	0	0.032	0.033	30.705	0.193	0.193	0.000	0.000	0.000	0.000
113	A	110	CYS	-1	-0.892	-0.921	33.900	-8.280	-8.280	0.000	0.000	0.000	0.000
114	A	111	GLN	0	0.043	0.007	36.408	0.078	0.078	0.000	0.000	0.000	0.000
115	A	112	ASP	-1	-0.755	-0.898	32.630	-9.147	-9.147	0.000	0.000	0.000	0.000
116	A	113	ARG	1	0.822	0.899	28.583	10.258	10.258	0.000	0.000	0.000	0.000
117	A	114	ARG	1	0.823	0.892	33.728	7.739	7.739	0.000	0.000	0.000	0.000
118	A	115	PHE	0	0.040	0.016	36.732	0.095	0.095	0.000	0.000	0.000	0.000
119	A	116	LEU	0	0.025	0.004	29.712	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	117	SER	0	-0.078	-0.051	33.631	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	118	ARG	1	0.717	0.880	34.945	7.426	7.426	0.000	0.000	0.000	0.000
122	A	119	TYR	0	-0.017	-0.016	36.511	0.148	0.148	0.000	0.000	0.000	0.000
123	A	120	MET	0	-0.065	-0.004	31.030	-0.184	-0.184	0.000	0.000	0.000	0.000
124	A	121	PRO	0	0.049	0.016	31.297	-0.294	-0.294	0.000	0.000	0.000	0.000
125	A	122	ARG	1	0.758	0.855	27.521	10.395	10.395	0.000	0.000	0.000	0.000
126	A	123	LEU	0	0.037	0.010	25.517	-0.401	-0.401	0.000	0.000	0.000	0.000
127	A	124	ASN	0	-0.001	0.008	27.003	-0.331	-0.331	0.000	0.000	0.000	0.000
128	A	125	GLN	0	-0.042	-0.029	27.615	-0.250	-0.250	0.000	0.000	0.000	0.000
129	A	126	PHE	0	0.000	0.016	18.846	-0.263	-0.263	0.000	0.000	0.000	0.000
130	A	127	PHE	0	0.002	0.016	22.746	-0.628	-0.628	0.000	0.000	0.000	0.000
131	A	128	HIS	0	-0.013	0.007	23.605	0.560	0.560	0.000	0.000	0.000	0.000
132	A	129	TYR	0	0.009	-0.002	25.283	0.320	0.320	0.000	0.000	0.000	0.000
133	A	130	ARG	1	0.935	0.956	27.203	11.194	11.194	0.000	0.000	0.000	0.000
134	A	131	HIS	0	0.056	0.041	28.042	-0.311	-0.311	0.000	0.000	0.000	0.000
135	A	132	LEU	0	-0.024	-0.017	24.297	0.048	0.048	0.000	0.000	0.000	0.000
136	A	133	ASP	-1	-0.767	-0.871	28.100	-9.203	-9.203	0.000	0.000	0.000	0.000
137	A	134	VAL	0	0.055	0.020	29.144	0.210	0.210	0.000	0.000	0.000	0.000
138	A	135	THR	0	-0.037	-0.033	31.793	0.192	0.192	0.000	0.000	0.000	0.000
139	A	136	THR	0	-0.026	-0.006	33.682	0.347	0.347	0.000	0.000	0.000	0.000
140	A	137	LEU	0	0.005	0.000	30.063	0.214	0.214	0.000	0.000	0.000	0.000
141	A	138	LYS	1	0.872	0.940	34.628	8.653	8.653	0.000	0.000	0.000	0.000
142	A	139	ILE	0	-0.016	-0.004	37.164	0.272	0.272	0.000	0.000	0.000	0.000
143	A	140	LEU	0	-0.017	-0.016	35.550	0.209	0.209	0.000	0.000	0.000	0.000
144	A	141	ALA	0	0.035	0.020	37.184	0.167	0.167	0.000	0.000	0.000	0.000
145	A	142	GLN	0	-0.028	-0.024	39.146	0.208	0.208	0.000	0.000	0.000	0.000
146	A	143	ARG	1	0.861	0.941	42.110	7.083	7.083	0.000	0.000	0.000	0.000
147	A	144	TRP	0	-0.020	-0.019	37.970	0.117	0.117	0.000	0.000	0.000	0.000
148	A	145	ALA	0	-0.005	0.011	39.922	0.065	0.065	0.000	0.000	0.000	0.000
149	A	146	PRO	0	0.044	0.033	41.356	-0.124	-0.124	0.000	0.000	0.000	0.000
150	A	147	GLN	0	0.025	-0.002	42.256	0.024	0.024	0.000	0.000	0.000	0.000
151	A	148	ILE	0	-0.006	0.003	36.712	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	149	ALA	0	0.029	0.020	38.439	-0.173	-0.173	0.000	0.000	0.000	0.000
153	A	150	ALA	0	-0.053	-0.029	39.858	-0.048	-0.048	0.000	0.000	0.000	0.000
154	A	151	ALA	0	-0.019	-0.006	39.292	0.065	0.065	0.000	0.000	0.000	0.000
155	A	152	HIS	0	-0.011	0.001	33.357	-0.348	-0.348	0.000	0.000	0.000	0.000
156	A	153	ILE	0	-0.027	-0.011	37.597	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	154	LYS	1	0.872	0.950	33.013	9.074	9.074	0.000	0.000	0.000	0.000
158	A	155	GLU	-1	-0.981	-0.992	38.331	-7.378	-7.378	0.000	0.000	0.000	0.000
159	A	156	SER	0	-0.039	-0.044	37.517	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	157	GLN	0	-0.009	-0.021	36.506	0.306	0.306	0.000	0.000	0.000	0.000
161	A	158	HIS	0	-0.128	-0.042	38.218	0.364	0.364	0.000	0.000	0.000	0.000
162	A	159	LEU	0	0.004	-0.011	35.684	0.117	0.117	0.000	0.000	0.000	0.000
163	A	160	ALA	0	0.095	0.068	32.160	-0.212	-0.212	0.000	0.000	0.000	0.000
164	A	161	LEU	0	-0.050	-0.035	27.099	-0.203	-0.203	0.000	0.000	0.000	0.000
165	A	162	GLN	0	-0.035	-0.017	29.764	-0.403	-0.403	0.000	0.000	0.000	0.000
166	A	163	ASP	-1	-0.714	-0.827	31.787	-8.802	-8.802	0.000	0.000	0.000	0.000
167	A	164	ILE	0	0.017	0.009	26.332	-0.164	-0.164	0.000	0.000	0.000	0.000
168	A	165	ARG	1	0.768	0.846	27.129	10.626	10.626	0.000	0.000	0.000	0.000
169	A	166	ASP	-1	-0.834	-0.919	28.571	-9.310	-9.310	0.000	0.000	0.000	0.000
170	A	167	SER	0	-0.124	-0.079	28.932	0.116	0.116	0.000	0.000	0.000	0.000
171	A	168	ILE	0	-0.002	0.004	23.468	-0.076	-0.076	0.000	0.000	0.000	0.000
172	A	169	GLU	-1	-0.876	-0.926	26.638	-11.145	-11.145	0.000	0.000	0.000	0.000
173	A	170	GLU	-1	-0.727	-0.838	28.638	-8.731	-8.731	0.000	0.000	0.000	0.000
174	A	171	LEU	0	-0.036	-0.019	25.286	0.159	0.159	0.000	0.000	0.000	0.000
175	A	172	ARG	1	0.818	0.890	22.107	12.418	12.418	0.000	0.000	0.000	0.000
176	A	173	TYR	0	-0.018	-0.018	27.011	0.062	0.062	0.000	0.000	0.000	0.000
177	A	174	TYR	0	-0.015	-0.040	30.695	0.243	0.243	0.000	0.000	0.000	0.000
178	A	175	ARG	1	0.847	0.913	21.487	12.964	12.964	0.000	0.000	0.000	0.000
179	A	176	ALA	0	-0.002	0.008	28.463	-0.070	-0.070	0.000	0.000	0.000	0.000
180	A	177	HIS	0	-0.065	-0.029	29.900	0.321	0.321	0.000	0.000	0.000	0.000
181	A	178	LEU	0	-0.059	-0.033	32.620	0.331	0.331	0.000	0.000	0.000	0.000
182	A	179	LEU	0	-0.068	-0.019	27.874	0.089	0.089	0.000	0.000	0.000	0.000
183	A	180	ASN	0	-0.051	-0.026	31.413	0.187	0.187	0.000	0.000	0.000	0.000
184	A	181	LEU	-1	-0.934	-0.954	25.498	-10.981	-10.981	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)