FMO DATABASE

FMODB ID: 3Z4QL

Calculation Name: 4RL3-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion | 1,2-ethanediol | magnesium ion

Ligand 3-letter code: ACT | EDO | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4RL3

Chain ID: A

ChEMBL ID:

UniProt ID: Q0WYK2

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	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3532018.517171
FMO2-HF: Nuclear repulsion	3432804.317475
FMO2-HF: Total energy	-99214.199695
FMO2-MP2: Total energy	-99509.159164

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:125:LYS)

Summations of interaction energy for fragment #1(A:125:LYS)

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.
-341.275	-326.386	17.412	-14.99	-17.31	-0.193

Interaction energy analysis for fragmet #1(A:125:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.683 / q_NPA : 1.844

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	127	PHE	0	0.034	0.018	3.868	0.008	1.251	-0.012	-0.524	-0.707	0.000
25	A	149	VAL	0	-0.051	-0.022	2.732	-22.725	-20.793	0.372	-0.735	-1.570	-0.005
26	A	150	THR	0	-0.023	-0.013	3.669	7.624	8.107	0.003	-0.108	-0.377	0.000
236	A	360	LYS	1	0.771	0.871	3.830	96.152	96.335	0.000	-0.018	-0.164	0.000
242	A	366	PRO	0	0.006	0.029	3.389	-17.400	-16.616	0.006	-0.288	-0.502	-0.002
243	A	367	GLY	0	0.021	-0.032	1.889	-51.416	-49.639	6.345	-4.806	-3.316	-0.073
244	A	368	ILE	0	-0.043	-0.010	4.370	9.652	9.852	-0.001	-0.054	-0.144	0.000
269	A	393	LEU	0	-0.009	-0.010	2.340	-10.076	-8.788	0.946	-0.717	-1.518	-0.004
270	A	394	THR	0	-0.119	-0.083	2.084	-31.965	-28.662	5.811	-3.882	-5.232	-0.044
271	A	395	SER	-1	-0.854	-0.904	2.097	-132.591	-128.895	3.942	-3.858	-3.780	-0.065
4	A	128	ARG	1	0.813	0.872	6.528	49.278	49.278	0.000	0.000	0.000	0.000
5	A	129	GLU	0	0.000	-0.028	10.199	0.145	0.145	0.000	0.000	0.000	0.000
6	A	130	TYR	0	-0.011	-0.012	13.616	0.390	0.390	0.000	0.000	0.000	0.000
7	A	131	ILE	0	-0.044	-0.032	16.969	0.075	0.075	0.000	0.000	0.000	0.000
8	A	132	GLY	0	0.048	0.005	19.829	0.252	0.252	0.000	0.000	0.000	0.000
9	A	133	ALA	0	0.048	0.036	23.453	0.993	0.993	0.000	0.000	0.000	0.000
10	A	134	LEU	0	-0.057	-0.040	24.990	0.894	0.894	0.000	0.000	0.000	0.000
11	A	135	TYR	0	-0.033	-0.013	27.355	0.721	0.721	0.000	0.000	0.000	0.000
12	A	136	ASN	0	-0.033	-0.029	25.434	0.259	0.259	0.000	0.000	0.000	0.000
13	A	137	GLY	0	0.017	0.005	27.966	0.177	0.177	0.000	0.000	0.000	0.000
14	A	138	VAL	0	-0.067	-0.005	21.274	-0.306	-0.306	0.000	0.000	0.000	0.000
15	A	139	GLN	0	-0.008	-0.012	22.462	0.428	0.428	0.000	0.000	0.000	0.000
16	A	140	PHE	0	0.017	-0.021	17.806	-0.858	-0.858	0.000	0.000	0.000	0.000
17	A	141	THR	0	0.016	-0.001	17.625	-1.495	-1.495	0.000	0.000	0.000	0.000
18	A	142	ASP	-1	-0.865	-0.922	19.901	-25.560	-25.560	0.000	0.000	0.000	0.000
19	A	143	VAL	0	-0.047	-0.015	14.064	-0.575	-0.575	0.000	0.000	0.000	0.000
20	A	144	PRO	0	-0.037	-0.017	13.396	-0.855	-0.855	0.000	0.000	0.000	0.000
21	A	145	ILE	0	0.035	0.031	10.596	-2.690	-2.690	0.000	0.000	0.000	0.000
22	A	146	ASN	0	-0.007	0.000	7.125	-0.518	-0.518	0.000	0.000	0.000	0.000
23	A	147	SER	0	0.049	0.012	8.053	-3.820	-3.820	0.000	0.000	0.000	0.000
24	A	148	GLY	0	0.004	0.005	4.938	-0.085	-0.085	0.000	0.000	0.000	0.000
27	A	151	PHE	0	0.033	0.018	5.600	-3.030	-3.030	0.000	0.000	0.000	0.000
28	A	152	HIS	0	0.003	0.001	8.427	5.452	5.452	0.000	0.000	0.000	0.000
29	A	153	PHE	0	0.074	0.031	11.252	0.027	0.027	0.000	0.000	0.000	0.000
30	A	154	ILE	0	-0.041	-0.022	12.998	0.043	0.043	0.000	0.000	0.000	0.000
31	A	155	LEU	0	0.006	0.004	16.672	0.676	0.676	0.000	0.000	0.000	0.000
32	A	156	ALA	0	0.006	0.006	20.420	0.115	0.115	0.000	0.000	0.000	0.000
33	A	157	PHE	0	0.034	-0.002	21.735	0.373	0.373	0.000	0.000	0.000	0.000
34	A	158	ALA	0	-0.015	0.006	24.311	0.732	0.732	0.000	0.000	0.000	0.000
35	A	159	ILE	0	0.014	-0.006	26.091	-0.312	-0.312	0.000	0.000	0.000	0.000
36	A	160	ASP	-1	-0.803	-0.843	28.857	-18.865	-18.865	0.000	0.000	0.000	0.000
37	A	161	TYR	0	0.036	-0.001	31.535	0.724	0.724	0.000	0.000	0.000	0.000
38	A	162	THR	0	-0.005	0.018	34.182	-0.238	-0.238	0.000	0.000	0.000	0.000
39	A	163	SER	0	0.067	0.030	36.330	-0.082	-0.082	0.000	0.000	0.000	0.000
40	A	164	ALA	0	-0.031	-0.006	37.276	0.062	0.062	0.000	0.000	0.000	0.000
41	A	165	ALA	0	0.015	0.013	36.629	0.262	0.262	0.000	0.000	0.000	0.000
42	A	166	ALA	0	-0.005	0.010	37.687	0.064	0.064	0.000	0.000	0.000	0.000
43	A	167	ALA	0	0.041	0.018	35.585	-0.315	-0.315	0.000	0.000	0.000	0.000
44	A	168	THR	0	-0.052	-0.057	34.133	0.407	0.407	0.000	0.000	0.000	0.000
45	A	169	ASN	0	0.009	-0.002	34.885	-0.102	-0.102	0.000	0.000	0.000	0.000
46	A	170	GLY	0	0.057	0.025	31.018	0.148	0.148	0.000	0.000	0.000	0.000
47	A	171	VAL	0	-0.032	-0.018	31.213	-0.422	-0.422	0.000	0.000	0.000	0.000
48	A	172	PHE	0	-0.001	-0.005	26.834	0.116	0.116	0.000	0.000	0.000	0.000
49	A	173	ASN	0	-0.040	-0.015	30.340	0.181	0.181	0.000	0.000	0.000	0.000
50	A	174	ILE	0	-0.030	-0.025	27.776	-0.624	-0.624	0.000	0.000	0.000	0.000
51	A	175	TYR	0	-0.057	-0.050	28.049	0.874	0.874	0.000	0.000	0.000	0.000
52	A	176	TRP	0	0.069	0.048	24.823	-0.668	-0.668	0.000	0.000	0.000	0.000
53	A	177	GLN	0	0.014	0.010	26.659	0.220	0.220	0.000	0.000	0.000	0.000
54	A	178	ASN	0	-0.021	-0.023	27.164	-0.098	-0.098	0.000	0.000	0.000	0.000
55	A	179	SER	0	-0.027	-0.016	28.211	-0.170	-0.170	0.000	0.000	0.000	0.000
56	A	180	VAL	0	-0.016	0.000	25.799	0.323	0.323	0.000	0.000	0.000	0.000
57	A	181	LEU	0	-0.011	0.010	21.598	-0.497	-0.497	0.000	0.000	0.000	0.000
58	A	182	THR	0	0.032	0.015	24.826	-0.124	-0.124	0.000	0.000	0.000	0.000
59	A	183	PRO	0	0.036	0.004	24.711	-0.922	-0.922	0.000	0.000	0.000	0.000
60	A	184	ALA	0	0.014	0.011	24.578	-0.787	-0.787	0.000	0.000	0.000	0.000
61	A	185	ALA	0	0.019	0.017	23.184	-0.626	-0.626	0.000	0.000	0.000	0.000
62	A	186	VAL	0	-0.003	0.003	19.351	-1.319	-1.319	0.000	0.000	0.000	0.000
63	A	187	GLN	0	-0.010	-0.014	19.938	-0.854	-0.854	0.000	0.000	0.000	0.000
64	A	188	ALA	0	-0.012	-0.005	21.299	-0.650	-0.650	0.000	0.000	0.000	0.000
65	A	189	ILE	0	-0.016	-0.003	16.216	-0.920	-0.920	0.000	0.000	0.000	0.000
66	A	190	LYS	1	0.827	0.887	16.013	31.349	31.349	0.000	0.000	0.000	0.000
67	A	191	ALA	0	-0.047	-0.012	16.957	-0.862	-0.862	0.000	0.000	0.000	0.000
68	A	192	GLN	0	-0.071	-0.028	18.224	-0.578	-0.578	0.000	0.000	0.000	0.000
69	A	193	HIS	0	0.008	0.008	12.898	-2.402	-2.402	0.000	0.000	0.000	0.000
70	A	194	SER	0	0.031	0.015	13.527	-1.738	-1.738	0.000	0.000	0.000	0.000
71	A	195	ASN	0	-0.064	-0.039	7.434	3.943	3.943	0.000	0.000	0.000	0.000
72	A	196	VAL	0	-0.044	-0.017	9.293	-4.160	-4.160	0.000	0.000	0.000	0.000
73	A	197	LYS	1	0.856	0.933	11.136	45.676	45.676	0.000	0.000	0.000	0.000
74	A	198	VAL	0	0.011	-0.004	13.531	-0.867	-0.867	0.000	0.000	0.000	0.000
75	A	199	MET	0	-0.028	0.014	12.135	0.280	0.280	0.000	0.000	0.000	0.000
76	A	200	VAL	0	0.018	0.015	17.241	0.510	0.510	0.000	0.000	0.000	0.000
77	A	201	SER	0	-0.056	-0.043	18.888	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	202	LEU	0	-0.037	-0.018	20.360	1.227	1.227	0.000	0.000	0.000	0.000
79	A	203	GLY	0	0.025	0.002	23.307	-0.353	-0.353	0.000	0.000	0.000	0.000
80	A	204	GLY	0	0.038	0.020	24.252	0.356	0.356	0.000	0.000	0.000	0.000
81	A	205	ASP	-1	-0.838	-0.905	25.140	-19.453	-19.453	0.000	0.000	0.000	0.000
82	A	206	THR	0	-0.034	-0.028	27.898	0.764	0.764	0.000	0.000	0.000	0.000
83	A	207	ILE	0	0.009	0.016	30.338	-0.431	-0.431	0.000	0.000	0.000	0.000
84	A	208	SER	0	-0.054	-0.062	32.784	0.338	0.338	0.000	0.000	0.000	0.000
85	A	209	GLY	0	-0.010	0.003	34.118	0.490	0.490	0.000	0.000	0.000	0.000
86	A	210	SER	0	-0.008	0.002	35.343	0.317	0.317	0.000	0.000	0.000	0.000
87	A	211	PRO	0	-0.010	-0.013	32.557	-0.427	-0.427	0.000	0.000	0.000	0.000
88	A	212	VAL	0	-0.010	0.001	28.870	0.510	0.510	0.000	0.000	0.000	0.000
89	A	213	GLN	0	-0.060	-0.032	30.358	-0.715	-0.715	0.000	0.000	0.000	0.000
90	A	214	PHE	0	0.020	0.015	27.887	0.121	0.121	0.000	0.000	0.000	0.000
91	A	215	THR	0	-0.040	-0.023	31.056	0.478	0.478	0.000	0.000	0.000	0.000
92	A	216	ALA	0	0.005	-0.003	33.661	-0.262	-0.262	0.000	0.000	0.000	0.000
93	A	217	THR	0	-0.016	-0.001	35.661	0.241	0.241	0.000	0.000	0.000	0.000
94	A	218	SER	0	0.001	0.007	37.332	0.258	0.258	0.000	0.000	0.000	0.000
95	A	219	VAL	0	0.046	0.019	31.974	-0.242	-0.242	0.000	0.000	0.000	0.000
96	A	220	SER	0	0.012	0.005	33.394	-0.367	-0.367	0.000	0.000	0.000	0.000
97	A	221	SER	0	-0.006	-0.014	34.984	-0.235	-0.235	0.000	0.000	0.000	0.000
98	A	222	TRP	0	0.040	0.014	26.893	-0.436	-0.436	0.000	0.000	0.000	0.000
99	A	223	VAL	0	0.021	0.001	29.235	-0.449	-0.449	0.000	0.000	0.000	0.000
100	A	224	ALA	0	0.000	0.010	30.653	-0.427	-0.427	0.000	0.000	0.000	0.000
101	A	225	ASN	0	-0.025	-0.004	32.726	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	226	ALA	0	0.021	0.042	27.790	-0.315	-0.315	0.000	0.000	0.000	0.000
103	A	227	VAL	0	-0.002	-0.006	27.089	-0.633	-0.633	0.000	0.000	0.000	0.000
104	A	228	SER	0	-0.022	-0.007	28.313	-0.390	-0.390	0.000	0.000	0.000	0.000
105	A	229	SER	0	0.010	-0.004	30.388	-0.358	-0.358	0.000	0.000	0.000	0.000
106	A	230	LEU	0	0.022	0.006	24.252	-0.399	-0.399	0.000	0.000	0.000	0.000
107	A	231	THR	0	-0.011	-0.023	25.642	-0.872	-0.872	0.000	0.000	0.000	0.000
108	A	232	SER	0	-0.068	-0.040	26.862	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	233	LEU	0	-0.003	-0.001	25.409	-0.114	-0.114	0.000	0.000	0.000	0.000
110	A	234	ILE	0	-0.008	-0.015	21.585	-0.494	-0.494	0.000	0.000	0.000	0.000
111	A	235	ASN	0	-0.004	-0.009	23.895	-1.121	-1.121	0.000	0.000	0.000	0.000
112	A	236	GLN	0	-0.047	-0.006	26.253	0.031	0.031	0.000	0.000	0.000	0.000
113	A	237	TYR	0	-0.022	-0.021	23.625	0.373	0.373	0.000	0.000	0.000	0.000
114	A	238	HIS	0	-0.001	0.008	21.951	-1.275	-1.275	0.000	0.000	0.000	0.000
115	A	239	LEU	0	-0.019	0.006	19.364	-1.548	-1.548	0.000	0.000	0.000	0.000
116	A	240	ASP	-1	-0.767	-0.878	15.044	-35.473	-35.473	0.000	0.000	0.000	0.000
117	A	241	GLY	0	0.014	-0.017	15.994	-1.197	-1.197	0.000	0.000	0.000	0.000
118	A	242	ILE	0	-0.011	0.003	17.047	0.987	0.987	0.000	0.000	0.000	0.000
119	A	243	ASP	-1	-0.724	-0.806	15.734	-35.371	-35.371	0.000	0.000	0.000	0.000
120	A	244	ILE	0	-0.050	-0.019	17.577	1.736	1.736	0.000	0.000	0.000	0.000
121	A	245	ASP	-1	-0.789	-0.913	19.604	-27.902	-27.902	0.000	0.000	0.000	0.000
122	A	246	TYR	0	-0.009	-0.014	21.517	0.596	0.596	0.000	0.000	0.000	0.000
123	A	247	GLU	-1	-0.862	-0.929	24.626	-22.171	-22.171	0.000	0.000	0.000	0.000
124	A	248	HIS	1	0.781	0.898	26.373	20.299	20.299	0.000	0.000	0.000	0.000
125	A	249	PHE	0	0.051	0.000	25.613	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	250	ASP	-1	-0.857	-0.906	31.744	-17.120	-17.120	0.000	0.000	0.000	0.000
127	A	251	GLN	0	-0.031	-0.018	34.906	0.432	0.432	0.000	0.000	0.000	0.000
128	A	252	VAL	0	-0.033	-0.006	31.635	0.183	0.183	0.000	0.000	0.000	0.000
129	A	253	SER	0	0.033	0.031	33.822	-0.273	-0.273	0.000	0.000	0.000	0.000
130	A	254	THR	0	0.065	0.018	28.262	-0.136	-0.136	0.000	0.000	0.000	0.000
131	A	255	SER	0	0.017	-0.001	29.547	-0.587	-0.587	0.000	0.000	0.000	0.000
132	A	256	THR	0	-0.026	-0.006	30.982	-0.100	-0.100	0.000	0.000	0.000	0.000
133	A	257	PHE	0	0.055	0.039	23.874	-0.109	-0.109	0.000	0.000	0.000	0.000
134	A	258	VAL	0	0.020	0.008	25.523	-0.558	-0.558	0.000	0.000	0.000	0.000
135	A	259	SER	0	-0.007	0.004	26.370	-0.606	-0.606	0.000	0.000	0.000	0.000
136	A	260	CYS	0	-0.060	-0.021	28.436	0.058	0.058	0.000	0.000	0.000	0.000
137	A	261	ILE	0	0.034	0.017	22.322	-0.339	-0.339	0.000	0.000	0.000	0.000
138	A	262	GLY	0	0.066	0.025	23.326	-0.885	-0.885	0.000	0.000	0.000	0.000
139	A	263	GLN	0	-0.082	-0.029	24.304	-0.220	-0.220	0.000	0.000	0.000	0.000
140	A	264	LEU	0	0.005	0.013	23.882	-0.104	-0.104	0.000	0.000	0.000	0.000
141	A	265	ILE	0	0.021	0.003	18.924	-0.444	-0.444	0.000	0.000	0.000	0.000
142	A	266	THR	0	-0.034	-0.037	21.714	-0.705	-0.705	0.000	0.000	0.000	0.000
143	A	267	GLN	0	0.003	-0.005	23.566	0.024	0.024	0.000	0.000	0.000	0.000
144	A	268	LEU	0	0.006	0.011	22.165	0.045	0.045	0.000	0.000	0.000	0.000
145	A	269	LYS	1	0.789	0.871	15.083	33.567	33.567	0.000	0.000	0.000	0.000
146	A	270	ALA	0	-0.018	-0.005	21.099	-0.097	-0.097	0.000	0.000	0.000	0.000
147	A	271	ASN	0	-0.033	-0.021	24.293	0.691	0.691	0.000	0.000	0.000	0.000
148	A	272	ASN	0	-0.074	-0.037	21.459	-0.363	-0.363	0.000	0.000	0.000	0.000
149	A	273	VAL	0	-0.008	0.011	21.785	-0.403	-0.403	0.000	0.000	0.000	0.000
150	A	274	ILE	0	-0.045	-0.010	17.834	-0.743	-0.743	0.000	0.000	0.000	0.000
151	A	275	SER	0	-0.045	-0.031	14.397	-1.188	-1.188	0.000	0.000	0.000	0.000
152	A	276	VAL	0	-0.053	-0.033	11.220	-2.492	-2.492	0.000	0.000	0.000	0.000
153	A	277	ALA	0	0.022	0.018	14.006	2.139	2.139	0.000	0.000	0.000	0.000
154	A	278	SER	0	-0.063	-0.053	12.826	-2.284	-2.284	0.000	0.000	0.000	0.000
155	A	279	ILE	0	-0.023	-0.003	14.733	2.000	2.000	0.000	0.000	0.000	0.000
156	A	280	ALA	0	0.039	0.024	15.334	-2.312	-2.312	0.000	0.000	0.000	0.000
157	A	281	PRO	0	0.001	0.023	16.110	1.387	1.387	0.000	0.000	0.000	0.000
158	A	282	PHE	0	0.071	0.023	18.412	-1.185	-1.185	0.000	0.000	0.000	0.000
159	A	283	ASP	-1	-0.754	-0.870	20.974	-25.052	-25.052	0.000	0.000	0.000	0.000
160	A	284	GLY	0	-0.042	-0.012	23.660	0.787	0.787	0.000	0.000	0.000	0.000
161	A	285	VAL	0	-0.007	0.009	22.696	0.656	0.656	0.000	0.000	0.000	0.000
162	A	286	GLU	-1	-0.827	-0.893	23.107	-23.954	-23.954	0.000	0.000	0.000	0.000
163	A	287	SER	0	-0.007	0.009	24.278	-0.341	-0.341	0.000	0.000	0.000	0.000
164	A	288	GLN	0	0.034	0.012	25.653	-0.383	-0.383	0.000	0.000	0.000	0.000
165	A	289	TYR	0	0.018	-0.030	20.215	-0.590	-0.590	0.000	0.000	0.000	0.000
166	A	290	THR	0	-0.034	-0.024	20.950	-0.693	-0.693	0.000	0.000	0.000	0.000
167	A	291	ALA	0	0.002	0.012	22.203	-0.262	-0.262	0.000	0.000	0.000	0.000
168	A	292	LEU	0	-0.018	-0.001	20.894	-0.109	-0.109	0.000	0.000	0.000	0.000
169	A	293	PHE	0	0.025	-0.010	14.400	-0.587	-0.587	0.000	0.000	0.000	0.000
170	A	294	GLY	0	-0.007	-0.014	19.635	-0.489	-0.489	0.000	0.000	0.000	0.000
171	A	295	GLN	0	-0.044	-0.014	21.843	0.324	0.324	0.000	0.000	0.000	0.000
172	A	296	TYR	0	0.024	0.014	21.080	0.628	0.628	0.000	0.000	0.000	0.000
173	A	297	SER	0	0.012	0.023	16.838	-1.225	-1.225	0.000	0.000	0.000	0.000
174	A	298	SER	0	-0.045	-0.028	16.290	-2.019	-2.019	0.000	0.000	0.000	0.000
175	A	299	VAL	0	-0.001	0.001	17.567	-0.816	-0.816	0.000	0.000	0.000	0.000
176	A	300	ILE	0	0.029	0.036	14.672	-0.808	-0.808	0.000	0.000	0.000	0.000
177	A	301	ASP	-1	-0.812	-0.875	11.018	-39.057	-39.057	0.000	0.000	0.000	0.000
178	A	302	LEU	0	-0.044	-0.029	6.985	-3.868	-3.868	0.000	0.000	0.000	0.000
179	A	303	VAL	0	0.010	-0.002	10.660	3.451	3.451	0.000	0.000	0.000	0.000
180	A	304	ASN	0	0.051	0.020	11.596	-5.828	-5.828	0.000	0.000	0.000	0.000
181	A	305	PHE	0	0.042	0.011	13.107	2.264	2.264	0.000	0.000	0.000	0.000
182	A	306	GLN	0	0.003	0.000	14.810	-1.424	-1.424	0.000	0.000	0.000	0.000
183	A	307	PHE	0	-0.023	0.000	12.898	1.944	1.944	0.000	0.000	0.000	0.000
184	A	308	TYR	0	-0.064	-0.044	16.208	0.411	0.411	0.000	0.000	0.000	0.000
185	A	309	SER	0	0.002	-0.005	19.534	1.398	1.398	0.000	0.000	0.000	0.000
186	A	310	TYR	0	-0.056	-0.047	19.057	0.597	0.597	0.000	0.000	0.000	0.000
187	A	311	GLY	0	0.042	0.010	23.064	-0.064	-0.064	0.000	0.000	0.000	0.000
188	A	312	ALA	0	0.043	0.018	23.680	-0.673	-0.673	0.000	0.000	0.000	0.000
189	A	313	GLY	0	-0.030	-0.011	24.227	-0.414	-0.414	0.000	0.000	0.000	0.000
190	A	314	THR	0	-0.074	-0.037	20.843	0.294	0.294	0.000	0.000	0.000	0.000
191	A	315	SER	0	0.007	-0.018	21.806	-1.189	-1.189	0.000	0.000	0.000	0.000
192	A	316	ALA	0	0.056	0.005	17.845	-0.549	-0.549	0.000	0.000	0.000	0.000
193	A	317	SER	0	0.015	0.015	18.442	-1.315	-1.315	0.000	0.000	0.000	0.000
194	A	318	GLN	0	0.073	0.058	20.720	-0.546	-0.546	0.000	0.000	0.000	0.000
195	A	319	TYR	0	0.035	-0.005	13.452	-0.872	-0.872	0.000	0.000	0.000	0.000
196	A	320	VAL	0	0.037	0.021	15.189	-1.169	-1.169	0.000	0.000	0.000	0.000
197	A	321	SER	0	-0.017	-0.002	17.034	-0.270	-0.270	0.000	0.000	0.000	0.000
198	A	322	LEU	0	-0.027	-0.003	19.049	0.365	0.365	0.000	0.000	0.000	0.000
199	A	323	TYR	0	-0.035	-0.026	9.279	0.518	0.518	0.000	0.000	0.000	0.000
200	A	324	ASN	0	-0.021	-0.029	15.395	-0.587	-0.587	0.000	0.000	0.000	0.000
201	A	325	THR	0	-0.018	-0.006	16.950	0.934	0.934	0.000	0.000	0.000	0.000
202	A	326	ALA	0	0.027	0.022	16.042	0.660	0.660	0.000	0.000	0.000	0.000
203	A	327	ALA	0	-0.007	-0.011	13.763	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	328	SER	0	-0.100	-0.059	15.234	0.661	0.661	0.000	0.000	0.000	0.000
205	A	329	LYS	1	0.806	0.892	18.644	25.833	25.833	0.000	0.000	0.000	0.000
206	A	330	TYR	0	-0.005	-0.010	15.077	0.741	0.741	0.000	0.000	0.000	0.000
207	A	331	GLY	0	-0.005	-0.004	14.480	-2.175	-2.175	0.000	0.000	0.000	0.000
208	A	332	GLY	0	0.005	0.006	14.801	-1.045	-1.045	0.000	0.000	0.000	0.000
209	A	333	GLY	0	0.032	0.003	11.933	-0.900	-0.900	0.000	0.000	0.000	0.000
210	A	334	ALA	0	-0.023	-0.006	8.905	-3.700	-3.700	0.000	0.000	0.000	0.000
211	A	335	LYS	1	0.850	0.917	7.792	33.941	33.941	0.000	0.000	0.000	0.000
212	A	336	VAL	0	-0.015	0.007	9.514	0.260	0.260	0.000	0.000	0.000	0.000
213	A	337	LEU	0	-0.039	0.013	5.918	-4.923	-4.923	0.000	0.000	0.000	0.000
214	A	338	ALA	0	0.033	0.016	8.727	4.610	4.610	0.000	0.000	0.000	0.000
215	A	339	SER	0	0.022	0.004	10.459	-1.158	-1.158	0.000	0.000	0.000	0.000
216	A	340	PHE	0	0.021	0.012	11.920	1.570	1.570	0.000	0.000	0.000	0.000
217	A	341	SER	0	0.035	0.019	15.834	-0.819	-0.819	0.000	0.000	0.000	0.000
218	A	342	THR	0	-0.028	-0.037	17.061	0.347	0.347	0.000	0.000	0.000	0.000
219	A	343	GLY	0	-0.004	0.003	19.736	1.071	1.071	0.000	0.000	0.000	0.000
220	A	344	GLY	0	-0.046	-0.021	22.902	0.892	0.892	0.000	0.000	0.000	0.000
221	A	345	VAL	0	-0.005	0.001	22.387	0.846	0.846	0.000	0.000	0.000	0.000
222	A	346	GLY	0	0.074	0.043	20.993	-1.263	-1.263	0.000	0.000	0.000	0.000
223	A	347	PRO	0	-0.073	-0.031	18.758	0.465	0.465	0.000	0.000	0.000	0.000
224	A	348	ALA	0	0.058	0.036	19.175	-1.086	-1.086	0.000	0.000	0.000	0.000
225	A	349	PRO	0	0.073	0.029	16.192	-1.092	-1.092	0.000	0.000	0.000	0.000
226	A	350	SER	0	0.015	0.014	15.597	-2.147	-2.147	0.000	0.000	0.000	0.000
227	A	351	THR	0	-0.011	0.006	16.936	-0.809	-0.809	0.000	0.000	0.000	0.000
228	A	352	VAL	0	0.012	0.011	12.943	-0.875	-0.875	0.000	0.000	0.000	0.000
229	A	353	LEU	0	-0.001	0.006	10.791	-2.711	-2.711	0.000	0.000	0.000	0.000
230	A	354	SER	0	-0.012	-0.020	12.692	-2.120	-2.120	0.000	0.000	0.000	0.000
231	A	355	ALA	0	-0.025	0.000	14.605	0.094	0.094	0.000	0.000	0.000	0.000
232	A	356	CYS	0	-0.021	-0.015	8.979	-1.604	-1.604	0.000	0.000	0.000	0.000
233	A	357	GLN	0	0.046	0.024	9.255	-5.946	-5.946	0.000	0.000	0.000	0.000
234	A	358	GLN	0	-0.005	0.002	11.210	0.063	0.063	0.000	0.000	0.000	0.000
235	A	359	LEU	0	0.005	0.018	10.211	0.175	0.175	0.000	0.000	0.000	0.000
237	A	361	SER	0	-0.039	-0.028	8.353	-1.261	-1.261	0.000	0.000	0.000	0.000
238	A	362	SER	0	-0.051	-0.027	10.782	3.150	3.150	0.000	0.000	0.000	0.000
239	A	363	GLY	0	-0.016	0.004	8.704	1.950	1.950	0.000	0.000	0.000	0.000
240	A	364	THR	0	-0.053	-0.029	8.480	-1.707	-1.707	0.000	0.000	0.000	0.000
241	A	365	LEU	0	0.021	0.003	5.474	3.756	3.756	0.000	0.000	0.000	0.000
245	A	369	PHE	0	-0.031	-0.008	7.418	-2.519	-2.519	0.000	0.000	0.000	0.000
246	A	370	ILE	0	0.020	0.010	10.504	1.435	1.435	0.000	0.000	0.000	0.000
247	A	371	PHE	0	0.036	0.028	13.746	0.323	0.323	0.000	0.000	0.000	0.000
248	A	372	SER	0	0.041	0.000	17.365	1.087	1.087	0.000	0.000	0.000	0.000
249	A	373	ALA	0	0.038	0.025	17.793	0.365	0.365	0.000	0.000	0.000	0.000
250	A	374	ASP	-1	-0.760	-0.872	19.025	-25.378	-25.378	0.000	0.000	0.000	0.000
251	A	375	GLY	0	0.035	0.018	21.594	1.146	1.146	0.000	0.000	0.000	0.000
252	A	376	SER	0	-0.027	-0.033	17.464	1.050	1.050	0.000	0.000	0.000	0.000
253	A	377	TYR	0	-0.022	0.010	20.737	0.776	0.776	0.000	0.000	0.000	0.000
254	A	378	ALA	0	-0.004	0.004	23.334	1.004	1.004	0.000	0.000	0.000	0.000
255	A	379	SER	0	-0.061	-0.015	22.483	0.681	0.681	0.000	0.000	0.000	0.000
256	A	380	SER	0	0.002	-0.022	24.925	-0.274	-0.274	0.000	0.000	0.000	0.000
257	A	381	ALA	0	-0.004	-0.002	21.107	0.039	0.039	0.000	0.000	0.000	0.000
258	A	382	LYS	1	0.853	0.925	21.015	22.457	22.457	0.000	0.000	0.000	0.000
259	A	383	PHE	0	0.056	0.030	16.604	-0.565	-0.565	0.000	0.000	0.000	0.000
260	A	384	GLN	0	-0.017	-0.004	16.078	-1.049	-1.049	0.000	0.000	0.000	0.000
261	A	385	TYR	0	0.018	-0.008	14.785	-2.187	-2.187	0.000	0.000	0.000	0.000
262	A	386	GLU	-1	-0.692	-0.798	12.174	-39.377	-39.377	0.000	0.000	0.000	0.000
263	A	387	GLN	0	0.025	0.043	10.690	-7.297	-7.297	0.000	0.000	0.000	0.000
264	A	388	GLN	0	-0.005	-0.007	10.580	-2.706	-2.706	0.000	0.000	0.000	0.000
265	A	389	ALA	0	0.034	0.012	8.740	-3.383	-3.383	0.000	0.000	0.000	0.000
266	A	390	GLN	0	-0.013	-0.029	6.209	-9.734	-9.734	0.000	0.000	0.000	0.000
267	A	391	THR	0	-0.001	0.003	5.832	-11.712	-11.712	0.000	0.000	0.000	0.000
268	A	392	LEU	0	-0.035	0.012	6.453	-5.813	-5.813	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:125:LYS)