FMO DATABASE

FMODB ID: Y9GJ2

Calculation Name: 1RZ3-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion | calcium ion

Ligand 3-letter code: ACT | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1RZ3

Chain ID: A

ChEMBL ID:

UniProt ID: P84134

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2228459.791118
FMO2-HF: Nuclear repulsion	2150778.749952
FMO2-HF: Total energy	-77681.041166
FMO2-MP2: Total energy	-77907.897074

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:MET)

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

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.
-115.695	-111.716	14.74	-9.087	-9.632	-0.106

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.703 / q_NPA : 0.853

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	LEU	0	0.079	0.034	1.780	3.767	5.113	3.818	-2.019	-3.145	-0.020
4	A	4	ARG	1	0.915	0.961	2.346	56.172	57.969	0.454	-0.631	-1.620	-0.003
5	A	5	ASP	-1	-0.763	-0.884	1.893	-116.135	-115.479	10.469	-6.413	-4.712	-0.083
6	A	6	ARG	1	0.821	0.886	4.743	42.024	42.204	-0.001	-0.024	-0.155	0.000
7	A	7	ILE	0	-0.001	0.004	7.107	4.765	4.765	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.863	-0.936	6.391	-37.236	-37.236	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.019	-0.018	8.720	4.006	4.006	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.022	0.020	10.758	2.762	2.762	0.000	0.000	0.000	0.000
11	A	11	CYS	0	0.011	0.009	12.011	2.378	2.378	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.880	0.951	12.911	22.199	22.199	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.070	-0.049	14.621	1.526	1.526	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.029	0.002	16.409	1.104	1.104	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.019	-0.014	16.136	0.919	0.919	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.041	-0.006	19.387	0.557	0.557	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.017	0.012	20.855	0.730	0.730	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.878	0.929	23.438	10.622	10.622	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.061	0.040	25.415	0.181	0.181	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.055	-0.043	27.921	0.351	0.351	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.009	0.021	31.585	0.162	0.162	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.825	0.890	29.087	9.480	9.480	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.014	0.006	22.987	0.227	0.227	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.058	-0.033	25.951	-0.232	-0.232	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.016	0.004	19.993	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.013	-0.004	22.253	0.181	0.181	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.020	-0.016	16.042	-0.629	-0.629	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.703	-0.837	19.044	-12.247	-12.247	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.083	0.042	17.810	-0.819	-0.819	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.047	0.040	18.576	0.510	0.510	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.041	-0.017	18.474	-0.668	-0.668	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.870	0.920	16.033	12.409	12.409	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.081	0.042	13.901	-0.693	-0.693	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.011	0.004	11.610	-0.981	-0.981	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.866	0.954	12.663	13.505	13.505	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.033	-0.026	15.097	-0.450	-0.450	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.039	-0.022	10.503	0.576	0.576	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.045	0.040	10.549	-0.756	-0.756	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.054	0.016	12.570	-0.309	-0.309	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.023	-0.011	15.506	0.809	0.809	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.002	-0.005	8.679	-0.398	-0.398	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.031	0.035	12.793	-0.339	-0.339	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.003	-0.027	13.966	0.673	0.673	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.022	-0.005	14.602	1.423	1.423	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.022	-0.006	11.028	-0.188	-0.188	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.024	-0.002	13.748	0.454	0.454	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.856	0.944	16.952	16.127	16.127	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.979	-0.988	13.889	-20.948	-20.948	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.123	-0.057	14.165	0.254	0.254	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.015	-0.006	18.038	0.686	0.686	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.041	-0.019	20.174	0.719	0.719	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.002	-0.006	21.642	-0.458	-0.458	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.029	-0.009	19.659	0.281	0.281	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.004	0.013	22.860	0.060	0.060	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.023	-0.021	20.598	-0.318	-0.318	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.023	-0.014	23.684	0.521	0.521	0.000	0.000	0.000	0.000
57	A	57	HIS	1	0.865	0.916	19.655	13.427	13.427	0.000	0.000	0.000	0.000
58	A	58	MET	0	0.018	0.012	23.618	0.525	0.525	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.879	-0.930	22.515	-11.486	-11.486	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.891	-0.946	25.548	-11.276	-11.276	0.000	0.000	0.000	0.000
61	A	61	HIS	1	0.767	0.869	27.593	10.591	10.591	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.027	0.044	28.067	0.136	0.136	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.006	0.003	31.114	0.153	0.153	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.813	-0.900	33.751	-7.550	-7.550	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.837	0.899	32.355	8.537	8.537	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.003	-0.004	35.991	0.031	0.031	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.858	0.924	37.973	7.490	7.490	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.842	0.917	30.092	9.076	9.076	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.003	0.009	29.752	-0.295	-0.295	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.026	-0.012	36.369	0.197	0.197	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.023	-0.030	38.438	0.200	0.200	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.014	0.001	40.864	0.130	0.130	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.036	-0.018	38.549	0.112	0.112	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.817	-0.910	35.986	-7.828	-7.828	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.794	-0.894	32.336	-8.677	-8.677	0.000	0.000	0.000	0.000
76	A	76	TRP	0	0.025	0.023	31.055	-0.250	-0.250	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.018	0.021	32.028	-0.181	-0.181	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.789	-0.864	33.828	-8.022	-8.022	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.021	-0.020	24.064	-0.164	-0.164	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.034	0.017	28.586	-0.275	-0.275	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.027	-0.037	31.087	-0.099	-0.099	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.034	0.005	34.390	0.141	0.141	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.002	0.008	27.661	0.284	0.284	0.000	0.000	0.000	0.000
84	A	84	TRP	0	0.005	-0.021	25.889	-0.062	-0.062	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.836	-0.907	32.546	-7.750	-7.750	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.039	0.006	33.097	-0.104	-0.104	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.877	-0.910	34.969	-7.396	-7.396	0.000	0.000	0.000	0.000
88	A	88	TRP	0	0.022	0.002	35.109	-0.092	-0.092	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.010	31.195	-0.061	-0.061	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.013	-0.019	34.422	-0.220	-0.220	0.000	0.000	0.000	0.000
91	A	91	HIS	0	-0.099	-0.064	35.914	0.139	0.139	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.017	-0.010	37.213	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.018	-0.004	29.196	-0.092	-0.092	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.010	-0.011	27.956	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.920	0.969	32.901	7.772	7.772	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.031	-0.001	35.426	0.107	0.107	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.003	0.008	29.065	0.021	0.021	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.850	0.913	30.122	10.309	10.309	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.001	0.005	33.677	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.004	0.015	36.388	0.251	0.251	0.000	0.000	0.000	0.000
101	A	101	HIS	0	0.037	0.028	35.593	-0.354	-0.354	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.039	0.025	35.025	-0.259	-0.259	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.022	0.020	32.325	0.225	0.225	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.050	-0.035	34.993	-0.131	-0.131	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.006	0.009	31.742	0.189	0.189	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.022	-0.004	34.991	0.021	0.021	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.004	-0.008	28.103	-0.190	-0.190	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.053	-0.056	29.637	0.214	0.214	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.827	-0.883	29.905	-9.566	-9.566	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.040	-0.005	26.733	0.370	0.370	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.975	-0.966	29.132	-9.643	-9.643	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.062	-0.065	31.449	0.328	0.328	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.815	-0.867	33.753	-7.932	-7.932	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.014	-0.003	34.910	0.227	0.227	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.025	-0.024	34.071	-0.078	-0.078	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.020	-0.003	34.083	0.205	0.205	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.957	0.973	35.504	7.303	7.303	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.930	0.967	32.460	9.005	9.005	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.001	0.005	34.976	0.055	0.055	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.027	0.031	29.210	-0.140	-0.140	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.018	-0.021	31.800	0.307	0.307	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.012	-0.001	30.523	-0.337	-0.337	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.032	-0.038	31.263	-0.265	-0.265	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.899	-0.940	31.680	-9.967	-9.967	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.035	-0.022	27.174	-0.337	-0.337	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.821	-0.904	24.873	-11.846	-11.846	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.021	-0.008	21.320	-0.232	-0.232	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.044	-0.019	25.018	0.061	0.061	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.000	0.018	17.667	-0.247	-0.247	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.019	-0.017	22.826	0.383	0.383	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.750	-0.835	18.792	-14.971	-14.971	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.033	-0.018	20.737	0.621	0.621	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.002	0.015	21.241	-0.430	-0.430	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.018	-0.019	22.890	0.441	0.441	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.002	0.006	22.357	0.482	0.482	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.055	-0.037	23.077	0.486	0.486	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.849	0.949	27.181	9.907	9.907	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.853	0.892	30.351	8.394	8.394	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.855	-0.919	33.490	-8.608	-8.608	0.000	0.000	0.000	0.000
140	A	140	TRP	0	-0.046	-0.032	27.909	0.032	0.032	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.821	0.890	28.877	9.603	9.603	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.041	-0.022	30.351	-0.201	-0.201	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.031	-0.012	31.410	0.203	0.203	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.015	0.002	24.883	-0.179	-0.179	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.805	-0.879	26.637	-10.715	-10.715	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.007	-0.001	18.626	-0.243	-0.243	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.051	-0.026	21.663	-0.044	-0.044	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.009	0.010	15.125	-0.247	-0.247	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.025	-0.016	18.282	0.774	0.774	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.078	-0.042	11.597	-0.780	-0.780	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.869	-0.954	14.547	-14.535	-14.535	0.000	0.000	0.000	0.000
152	A	152	CYS	0	-0.106	-0.058	13.031	-1.697	-1.697	0.000	0.000	0.000	0.000
153	A	153	PRO	-1	-0.926	-0.940	12.633	-14.265	-14.265	0.000	0.000	0.000	0.000
154	A	168	ASN	0	0.034	0.004	26.928	0.255	0.255	0.000	0.000	0.000	0.000
155	A	169	ILE	0	0.060	0.023	26.301	-0.085	-0.085	0.000	0.000	0.000	0.000
156	A	170	GLN	0	0.026	0.012	28.320	-0.110	-0.110	0.000	0.000	0.000	0.000
157	A	171	LYS	1	0.854	0.906	30.527	8.525	8.525	0.000	0.000	0.000	0.000
158	A	172	PHE	0	0.004	0.007	21.641	0.061	0.061	0.000	0.000	0.000	0.000
159	A	173	ILE	0	0.042	0.011	27.157	-0.125	-0.125	0.000	0.000	0.000	0.000
160	A	174	ASN	0	-0.008	-0.012	28.736	0.004	0.004	0.000	0.000	0.000	0.000
161	A	175	ARG	1	0.764	0.869	28.606	9.071	9.071	0.000	0.000	0.000	0.000
162	A	176	TYR	0	-0.005	-0.011	23.929	0.067	0.067	0.000	0.000	0.000	0.000
163	A	177	TRP	0	0.030	0.021	22.524	-0.048	-0.048	0.000	0.000	0.000	0.000
164	A	178	LYS	1	0.903	0.943	26.068	8.266	8.266	0.000	0.000	0.000	0.000
165	A	179	ALA	0	-0.022	-0.003	27.799	0.189	0.189	0.000	0.000	0.000	0.000
166	A	180	GLU	-1	-0.894	-0.958	22.077	-12.174	-12.174	0.000	0.000	0.000	0.000
167	A	181	ASP	-1	-0.812	-0.899	25.414	-10.320	-10.320	0.000	0.000	0.000	0.000
168	A	182	TYR	0	0.025	0.024	27.398	0.094	0.094	0.000	0.000	0.000	0.000
169	A	183	TYR	0	-0.037	-0.039	23.451	0.287	0.287	0.000	0.000	0.000	0.000
170	A	184	LEU	0	-0.007	-0.018	22.164	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	185	GLU	-1	-0.976	-0.979	26.330	-8.821	-8.821	0.000	0.000	0.000	0.000
172	A	186	THR	0	-0.076	-0.061	29.959	0.140	0.140	0.000	0.000	0.000	0.000
173	A	187	GLU	-1	-0.804	-0.886	28.843	-9.164	-9.164	0.000	0.000	0.000	0.000
174	A	188	GLU	-1	-0.879	-0.918	27.144	-10.137	-10.137	0.000	0.000	0.000	0.000
175	A	189	PRO	0	0.005	0.009	22.951	-0.223	-0.223	0.000	0.000	0.000	0.000
176	A	190	ILE	0	0.043	0.013	20.255	-0.265	-0.265	0.000	0.000	0.000	0.000
177	A	191	LYS	1	0.821	0.909	22.425	10.242	10.242	0.000	0.000	0.000	0.000
178	A	192	ARG	1	0.825	0.911	25.305	10.289	10.289	0.000	0.000	0.000	0.000
179	A	193	ALA	0	-0.001	0.020	20.681	0.120	0.120	0.000	0.000	0.000	0.000
180	A	194	ASP	-1	-0.842	-0.908	21.971	-12.901	-12.901	0.000	0.000	0.000	0.000
181	A	195	VAL	0	-0.069	-0.044	15.750	-0.529	-0.529	0.000	0.000	0.000	0.000
182	A	196	VAL	0	0.029	0.026	16.052	0.200	0.200	0.000	0.000	0.000	0.000
183	A	197	PHE	0	-0.094	-0.059	8.442	-1.448	-1.448	0.000	0.000	0.000	0.000
184	A	198	ASP	-2	-1.761	-1.864	9.824	-45.522	-45.522	0.000	0.000	0.000	0.000

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