FMO DATABASE

FMODB ID: KQ5N3

Calculation Name: 1LVA-A-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion | yttrium ion

Ligand 3-letter code: SO4 | Y1

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1LVA

Chain ID: A

ChEMBL ID:

UniProt ID: Q46455

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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3102200.988871
FMO2-HF: Nuclear repulsion	3000506.095596
FMO2-HF: Total energy	-101694.893274
FMO2-MP2: Total energy	-102000.004763

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:377:GLY)

Summations of interaction energy for fragment #1(A:377:GLY)

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.
22.797	24.597	1.857	-1.433	-2.227	-0.017

Interaction energy analysis for fragmet #1(A:377:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / q_NPA : 0.915

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	379	PRO	0	0.075	0.021	3.825	-4.982	-4.230	0.001	-0.308	-0.445	0.000
5	A	381	LYS	1	0.977	0.988	3.265	45.423	45.776	0.033	-0.130	-0.257	-0.001
6	A	382	ILE	0	-0.026	-0.007	1.990	-4.092	-3.453	1.824	-0.991	-1.473	-0.016
7	A	383	LEU	0	0.049	0.023	5.212	5.520	5.576	-0.001	-0.004	-0.052	0.000
4	A	380	GLU	-1	-0.883	-0.928	6.358	-28.901	-28.901	0.000	0.000	0.000	0.000
8	A	384	ALA	0	0.007	0.001	8.170	3.129	3.129	0.000	0.000	0.000	0.000
9	A	385	GLN	0	-0.095	-0.050	6.726	-1.594	-1.594	0.000	0.000	0.000	0.000
10	A	386	ILE	0	0.044	0.031	8.310	3.406	3.406	0.000	0.000	0.000	0.000
11	A	387	ILE	0	0.003	0.007	10.961	2.558	2.558	0.000	0.000	0.000	0.000
12	A	388	GLN	0	0.019	0.023	12.294	3.385	3.385	0.000	0.000	0.000	0.000
13	A	389	GLU	-1	-0.892	-0.955	10.717	-26.617	-26.617	0.000	0.000	0.000	0.000
14	A	390	HIS	1	0.779	0.891	14.085	21.334	21.334	0.000	0.000	0.000	0.000
15	A	391	ARG	1	0.885	0.951	16.974	17.073	17.073	0.000	0.000	0.000	0.000
16	A	392	GLU	-1	-0.757	-0.885	20.426	-12.710	-12.710	0.000	0.000	0.000	0.000
17	A	393	GLY	0	0.024	0.029	19.030	0.464	0.464	0.000	0.000	0.000	0.000
18	A	394	LEU	0	-0.061	-0.036	14.489	-0.126	-0.126	0.000	0.000	0.000	0.000
19	A	395	ASP	-1	-0.825	-0.909	19.169	-14.824	-14.824	0.000	0.000	0.000	0.000
20	A	396	TRP	0	-0.016	-0.015	17.176	-0.859	-0.859	0.000	0.000	0.000	0.000
21	A	397	GLN	0	0.075	0.028	16.835	-0.879	-0.879	0.000	0.000	0.000	0.000
22	A	398	GLU	-1	-0.773	-0.833	16.519	-19.714	-19.714	0.000	0.000	0.000	0.000
23	A	399	ALA	0	0.002	-0.008	13.503	-1.421	-1.421	0.000	0.000	0.000	0.000
24	A	400	ALA	0	-0.004	0.002	12.120	-2.149	-2.149	0.000	0.000	0.000	0.000
25	A	401	THR	0	-0.039	-0.038	12.248	-1.333	-1.333	0.000	0.000	0.000	0.000
26	A	402	ARG	1	0.820	0.890	10.884	19.649	19.649	0.000	0.000	0.000	0.000
27	A	403	ALA	0	-0.022	-0.017	7.834	-3.125	-3.125	0.000	0.000	0.000	0.000
28	A	404	SER	0	-0.040	-0.006	7.615	-3.547	-3.547	0.000	0.000	0.000	0.000
29	A	405	LEU	0	-0.036	-0.008	8.417	-0.709	-0.709	0.000	0.000	0.000	0.000
30	A	406	SER	0	0.070	0.038	11.562	1.480	1.480	0.000	0.000	0.000	0.000
31	A	407	LEU	0	0.059	0.030	14.790	-0.960	-0.960	0.000	0.000	0.000	0.000
32	A	408	GLU	-1	-0.934	-0.959	17.373	-15.557	-15.557	0.000	0.000	0.000	0.000
33	A	409	GLU	-1	-0.798	-0.899	12.950	-20.365	-20.365	0.000	0.000	0.000	0.000
34	A	410	THR	0	-0.022	-0.019	13.057	-1.354	-1.354	0.000	0.000	0.000	0.000
35	A	411	ARG	1	0.933	0.978	14.012	15.173	15.173	0.000	0.000	0.000	0.000
36	A	412	LYS	1	0.871	0.915	16.078	19.125	19.125	0.000	0.000	0.000	0.000
37	A	413	LEU	0	0.005	0.012	9.924	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	414	LEU	0	0.025	0.016	13.738	0.547	0.547	0.000	0.000	0.000	0.000
39	A	415	GLN	0	0.003	-0.006	15.769	0.579	0.579	0.000	0.000	0.000	0.000
40	A	416	SER	0	-0.048	-0.023	14.624	0.286	0.286	0.000	0.000	0.000	0.000
41	A	417	MET	0	0.005	-0.010	10.779	0.093	0.093	0.000	0.000	0.000	0.000
42	A	418	ALA	0	-0.015	-0.003	15.498	0.531	0.531	0.000	0.000	0.000	0.000
43	A	419	ALA	0	-0.034	-0.015	19.145	0.692	0.692	0.000	0.000	0.000	0.000
44	A	420	ALA	0	-0.010	0.003	16.435	0.565	0.565	0.000	0.000	0.000	0.000
45	A	421	GLY	0	0.008	0.010	18.526	0.014	0.014	0.000	0.000	0.000	0.000
46	A	422	GLN	0	-0.021	-0.003	12.842	0.398	0.398	0.000	0.000	0.000	0.000
47	A	423	VAL	0	-0.052	-0.027	14.350	-0.517	-0.517	0.000	0.000	0.000	0.000
48	A	424	THR	0	0.004	-0.001	17.389	0.913	0.913	0.000	0.000	0.000	0.000
49	A	425	LEU	0	-0.026	-0.021	18.213	-0.455	-0.455	0.000	0.000	0.000	0.000
50	A	426	LEU	0	-0.004	0.005	21.907	0.597	0.597	0.000	0.000	0.000	0.000
51	A	427	ARG	1	0.887	0.921	24.450	10.841	10.841	0.000	0.000	0.000	0.000
52	A	428	VAL	0	-0.006	-0.014	25.896	0.447	0.447	0.000	0.000	0.000	0.000
53	A	429	GLU	-1	-0.901	-0.945	27.943	-9.895	-9.895	0.000	0.000	0.000	0.000
54	A	430	ASN	0	-0.020	-0.009	27.212	0.048	0.048	0.000	0.000	0.000	0.000
55	A	431	ASP	-1	-0.880	-0.942	22.912	-14.245	-14.245	0.000	0.000	0.000	0.000
56	A	432	LEU	0	-0.070	-0.035	20.283	0.169	0.169	0.000	0.000	0.000	0.000
57	A	433	TYR	0	-0.015	-0.040	20.994	-0.537	-0.537	0.000	0.000	0.000	0.000
58	A	434	ALA	0	-0.007	0.004	17.155	0.300	0.300	0.000	0.000	0.000	0.000
59	A	435	ILE	0	0.002	0.000	19.033	-0.133	-0.133	0.000	0.000	0.000	0.000
60	A	436	SER	0	0.018	0.011	16.876	-0.341	-0.341	0.000	0.000	0.000	0.000
61	A	437	THR	0	0.015	-0.019	18.237	0.675	0.675	0.000	0.000	0.000	0.000
62	A	438	GLU	-1	-0.897	-0.948	20.299	-13.348	-13.348	0.000	0.000	0.000	0.000
63	A	439	ARG	1	0.879	0.928	16.951	17.231	17.231	0.000	0.000	0.000	0.000
64	A	440	TYR	0	-0.023	0.006	22.896	0.535	0.535	0.000	0.000	0.000	0.000
65	A	441	GLN	0	0.018	0.004	24.855	0.732	0.732	0.000	0.000	0.000	0.000
66	A	442	ALA	0	0.003	0.001	26.014	0.540	0.540	0.000	0.000	0.000	0.000
67	A	443	TRP	0	-0.035	-0.025	23.809	0.392	0.392	0.000	0.000	0.000	0.000
68	A	444	TRP	0	0.069	0.024	28.849	0.380	0.380	0.000	0.000	0.000	0.000
69	A	445	GLN	0	0.018	-0.002	30.587	0.620	0.620	0.000	0.000	0.000	0.000
70	A	446	ALA	0	-0.054	-0.024	31.814	0.280	0.280	0.000	0.000	0.000	0.000
71	A	447	VAL	0	-0.003	0.006	33.234	0.297	0.297	0.000	0.000	0.000	0.000
72	A	448	THR	0	0.004	-0.001	35.136	0.275	0.275	0.000	0.000	0.000	0.000
73	A	449	ARG	1	0.968	0.988	32.221	9.597	9.597	0.000	0.000	0.000	0.000
74	A	450	ALA	0	0.007	0.015	37.736	0.239	0.239	0.000	0.000	0.000	0.000
75	A	451	LEU	0	-0.031	-0.019	39.187	0.232	0.232	0.000	0.000	0.000	0.000
76	A	452	GLU	-1	-0.907	-0.942	41.022	-7.209	-7.209	0.000	0.000	0.000	0.000
77	A	453	GLU	-1	-0.836	-0.895	42.427	-7.156	-7.156	0.000	0.000	0.000	0.000
78	A	454	PHE	0	-0.006	-0.013	43.753	0.210	0.210	0.000	0.000	0.000	0.000
79	A	455	HIS	0	0.020	-0.003	43.636	0.001	0.001	0.000	0.000	0.000	0.000
80	A	456	SER	0	-0.038	-0.030	46.545	0.184	0.184	0.000	0.000	0.000	0.000
81	A	457	ARG	1	0.834	0.917	46.370	6.970	6.970	0.000	0.000	0.000	0.000
82	A	458	TYR	0	-0.032	-0.017	48.223	0.091	0.091	0.000	0.000	0.000	0.000
83	A	459	PRO	0	0.023	0.013	50.963	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	460	LEU	0	-0.002	0.013	52.250	0.005	0.005	0.000	0.000	0.000	0.000
85	A	461	ARG	1	0.829	0.920	49.988	6.239	6.239	0.000	0.000	0.000	0.000
86	A	462	PRO	0	-0.028	-0.015	48.383	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	463	GLY	0	0.056	0.009	45.158	-0.097	-0.097	0.000	0.000	0.000	0.000
88	A	464	LEU	0	-0.003	0.019	40.943	0.132	0.132	0.000	0.000	0.000	0.000
89	A	465	ALA	0	0.027	0.008	43.135	-0.092	-0.092	0.000	0.000	0.000	0.000
90	A	466	ARG	1	0.973	0.978	38.263	8.027	8.027	0.000	0.000	0.000	0.000
91	A	467	GLU	-1	-0.781	-0.853	38.343	-8.696	-8.696	0.000	0.000	0.000	0.000
92	A	468	GLU	-1	-0.837	-0.885	39.704	-7.512	-7.512	0.000	0.000	0.000	0.000
93	A	469	LEU	0	-0.001	0.003	36.698	-0.136	-0.136	0.000	0.000	0.000	0.000
94	A	470	ARG	1	0.826	0.878	34.083	8.723	8.723	0.000	0.000	0.000	0.000
95	A	471	SER	0	-0.049	-0.051	35.186	-0.207	-0.207	0.000	0.000	0.000	0.000
96	A	472	ARG	1	0.824	0.901	36.886	7.445	7.445	0.000	0.000	0.000	0.000
97	A	473	TYR	0	-0.028	-0.004	34.650	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	474	PHE	0	-0.029	-0.019	30.234	-0.336	-0.336	0.000	0.000	0.000	0.000
99	A	475	SER	0	0.006	0.014	31.478	-0.341	-0.341	0.000	0.000	0.000	0.000
100	A	476	ARG	1	0.853	0.917	25.517	11.702	11.702	0.000	0.000	0.000	0.000
101	A	477	LEU	0	0.002	0.017	26.589	-0.459	-0.459	0.000	0.000	0.000	0.000
102	A	478	PRO	0	0.007	0.002	25.500	0.470	0.470	0.000	0.000	0.000	0.000
103	A	479	ALA	0	0.035	0.003	28.736	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	480	ARG	1	0.913	0.955	24.194	12.468	12.468	0.000	0.000	0.000	0.000
105	A	481	VAL	0	-0.002	0.010	25.333	0.019	0.019	0.000	0.000	0.000	0.000
106	A	482	TYR	0	0.015	-0.015	28.119	0.030	0.030	0.000	0.000	0.000	0.000
107	A	483	GLN	0	0.012	0.001	31.123	0.381	0.381	0.000	0.000	0.000	0.000
108	A	484	ALA	0	0.105	0.053	28.774	0.136	0.136	0.000	0.000	0.000	0.000
109	A	485	LEU	0	-0.065	-0.018	27.608	-0.124	-0.124	0.000	0.000	0.000	0.000
110	A	486	LEU	0	-0.002	-0.005	30.212	0.175	0.175	0.000	0.000	0.000	0.000
111	A	487	GLU	-1	-0.958	-0.974	32.515	-9.394	-9.394	0.000	0.000	0.000	0.000
112	A	488	GLU	-1	-0.765	-0.830	28.036	-10.565	-10.565	0.000	0.000	0.000	0.000
113	A	489	TRP	0	0.016	-0.003	29.231	0.287	0.287	0.000	0.000	0.000	0.000
114	A	490	SER	0	-0.021	0.000	33.454	0.294	0.294	0.000	0.000	0.000	0.000
115	A	491	ARG	1	0.834	0.884	30.144	10.235	10.235	0.000	0.000	0.000	0.000
116	A	492	GLU	-1	-0.855	-0.916	29.972	-10.482	-10.482	0.000	0.000	0.000	0.000
117	A	493	GLY	0	-0.001	0.011	34.286	0.089	0.089	0.000	0.000	0.000	0.000
118	A	494	ARG	1	0.781	0.877	29.633	10.280	10.280	0.000	0.000	0.000	0.000
119	A	495	LEU	0	-0.045	-0.026	35.694	0.149	0.149	0.000	0.000	0.000	0.000
120	A	496	GLN	0	0.021	0.021	39.000	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	497	LEU	0	-0.042	-0.023	37.325	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	498	ALA	0	0.057	0.041	41.994	0.069	0.069	0.000	0.000	0.000	0.000
123	A	499	ALA	0	0.039	0.022	45.662	0.019	0.019	0.000	0.000	0.000	0.000
124	A	500	ASN	0	-0.011	-0.009	43.583	-0.128	-0.128	0.000	0.000	0.000	0.000
125	A	501	THR	0	-0.074	-0.045	43.515	-0.077	-0.077	0.000	0.000	0.000	0.000
126	A	502	VAL	0	0.003	-0.005	38.303	-0.109	-0.109	0.000	0.000	0.000	0.000
127	A	503	ALA	0	0.011	0.004	41.660	0.098	0.098	0.000	0.000	0.000	0.000
128	A	504	LEU	0	0.035	0.013	39.236	-0.207	-0.207	0.000	0.000	0.000	0.000
129	A	505	ALA	0	-0.024	-0.014	40.728	0.206	0.206	0.000	0.000	0.000	0.000
130	A	506	GLY	0	0.011	0.010	42.464	0.141	0.141	0.000	0.000	0.000	0.000
131	A	507	PHE	0	-0.057	-0.030	44.512	0.113	0.113	0.000	0.000	0.000	0.000
132	A	508	THR	0	0.015	0.016	46.270	0.139	0.139	0.000	0.000	0.000	0.000
133	A	509	PRO	0	-0.041	-0.018	49.688	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	510	SER	0	0.009	0.014	51.155	0.142	0.142	0.000	0.000	0.000	0.000
135	A	511	PHE	0	-0.011	-0.004	53.061	0.031	0.031	0.000	0.000	0.000	0.000
136	A	512	SER	0	0.029	-0.010	56.642	0.069	0.069	0.000	0.000	0.000	0.000
137	A	513	GLU	-1	-0.825	-0.947	59.173	-5.208	-5.208	0.000	0.000	0.000	0.000
138	A	514	THR	0	-0.016	-0.001	62.722	0.090	0.090	0.000	0.000	0.000	0.000
139	A	515	GLN	0	0.063	0.045	56.463	0.035	0.035	0.000	0.000	0.000	0.000
140	A	516	LYS	1	0.916	0.975	58.133	5.511	5.511	0.000	0.000	0.000	0.000
141	A	517	LYS	1	0.879	0.928	62.380	4.666	4.666	0.000	0.000	0.000	0.000
142	A	518	LEU	0	0.020	0.017	63.357	0.057	0.057	0.000	0.000	0.000	0.000
143	A	519	LEU	0	0.021	0.012	59.067	0.037	0.037	0.000	0.000	0.000	0.000
144	A	520	LYS	1	0.933	0.967	63.670	4.666	4.666	0.000	0.000	0.000	0.000
145	A	521	ASP	-1	-0.844	-0.912	66.377	-4.568	-4.568	0.000	0.000	0.000	0.000
146	A	522	LEU	0	-0.001	-0.002	64.010	0.063	0.063	0.000	0.000	0.000	0.000
147	A	523	GLU	-1	-0.827	-0.914	65.457	-4.887	-4.887	0.000	0.000	0.000	0.000
148	A	524	ASP	-1	-0.861	-0.920	67.302	-4.409	-4.409	0.000	0.000	0.000	0.000
149	A	525	LYS	1	0.973	1.000	70.894	4.448	4.448	0.000	0.000	0.000	0.000
150	A	526	TYR	0	-0.012	-0.002	67.046	0.068	0.068	0.000	0.000	0.000	0.000
151	A	527	ARG	1	0.792	0.895	68.098	4.686	4.686	0.000	0.000	0.000	0.000
152	A	528	VAL	0	-0.019	-0.010	71.520	0.046	0.046	0.000	0.000	0.000	0.000
153	A	529	SER	0	-0.051	-0.034	73.671	0.070	0.070	0.000	0.000	0.000	0.000
154	A	530	ARG	1	0.954	0.980	73.489	4.197	4.197	0.000	0.000	0.000	0.000
155	A	531	TRP	0	-0.014	-0.017	73.028	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	532	GLN	0	-0.075	-0.019	75.300	0.038	0.038	0.000	0.000	0.000	0.000
157	A	533	PRO	0	0.005	0.022	71.047	0.026	0.026	0.000	0.000	0.000	0.000
158	A	534	PRO	0	-0.003	-0.007	70.988	0.031	0.031	0.000	0.000	0.000	0.000
159	A	535	SER	0	0.009	-0.006	71.146	-0.080	-0.080	0.000	0.000	0.000	0.000
160	A	536	PHE	0	0.014	-0.005	63.150	0.036	0.036	0.000	0.000	0.000	0.000
161	A	537	LYS	1	0.967	0.972	68.630	4.593	4.593	0.000	0.000	0.000	0.000
162	A	538	GLU	-1	-0.863	-0.917	71.088	-4.312	-4.312	0.000	0.000	0.000	0.000
163	A	539	VAL	0	-0.039	-0.021	68.010	0.035	0.035	0.000	0.000	0.000	0.000
164	A	540	ALA	0	0.029	0.017	68.013	0.003	0.003	0.000	0.000	0.000	0.000
165	A	541	GLY	0	0.019	0.011	69.377	0.005	0.005	0.000	0.000	0.000	0.000
166	A	542	SER	0	-0.085	-0.045	72.849	0.039	0.039	0.000	0.000	0.000	0.000
167	A	543	PHE	0	-0.059	-0.043	68.980	0.034	0.034	0.000	0.000	0.000	0.000
168	A	544	ASN	0	-0.061	-0.023	69.931	0.028	0.028	0.000	0.000	0.000	0.000
169	A	545	LEU	0	-0.008	0.009	64.804	-0.042	-0.042	0.000	0.000	0.000	0.000
170	A	546	ASP	-1	-0.854	-0.922	63.567	-4.958	-4.958	0.000	0.000	0.000	0.000
171	A	547	PRO	0	-0.061	-0.056	63.361	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	548	SER	0	0.016	0.008	58.013	-0.070	-0.070	0.000	0.000	0.000	0.000
173	A	549	GLU	-1	-0.838	-0.913	59.280	-5.243	-5.243	0.000	0.000	0.000	0.000
174	A	550	LEU	0	-0.019	-0.009	60.852	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	551	GLU	-1	-0.874	-0.932	57.712	-5.593	-5.593	0.000	0.000	0.000	0.000
176	A	552	GLU	-1	-0.820	-0.905	54.878	-6.026	-6.026	0.000	0.000	0.000	0.000
177	A	553	LEU	0	-0.011	-0.011	57.422	-0.053	-0.053	0.000	0.000	0.000	0.000
178	A	554	LEU	0	-0.015	-0.011	60.034	0.005	0.005	0.000	0.000	0.000	0.000
179	A	555	HIS	0	-0.031	-0.029	55.823	0.023	0.023	0.000	0.000	0.000	0.000
180	A	556	TYR	0	-0.094	-0.061	54.497	-0.049	-0.049	0.000	0.000	0.000	0.000
181	A	557	LEU	0	0.037	0.008	56.618	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	558	VAL	0	-0.044	-0.012	57.380	0.047	0.047	0.000	0.000	0.000	0.000
183	A	559	ARG	1	0.824	0.912	51.433	6.145	6.145	0.000	0.000	0.000	0.000
184	A	560	GLU	-1	-0.843	-0.897	54.681	-5.934	-5.934	0.000	0.000	0.000	0.000
185	A	561	GLY	0	-0.034	-0.013	57.036	0.056	0.056	0.000	0.000	0.000	0.000
186	A	562	VAL	0	0.010	0.018	59.490	0.106	0.106	0.000	0.000	0.000	0.000
187	A	563	LEU	0	-0.024	-0.015	61.690	0.122	0.122	0.000	0.000	0.000	0.000
188	A	564	VAL	0	-0.023	-0.015	61.533	-0.115	-0.115	0.000	0.000	0.000	0.000
189	A	565	LYS	1	0.878	0.955	60.174	5.437	5.437	0.000	0.000	0.000	0.000
190	A	566	ILE	0	-0.055	-0.015	63.046	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	567	ASN	0	0.041	0.006	64.892	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	568	ASP	-1	-0.856	-0.945	62.184	-5.277	-5.277	0.000	0.000	0.000	0.000
193	A	569	GLU	-1	-0.960	-0.956	64.912	-4.522	-4.522	0.000	0.000	0.000	0.000
194	A	570	PHE	0	0.002	-0.009	68.094	0.044	0.044	0.000	0.000	0.000	0.000
195	A	571	TYR	0	0.050	0.015	60.400	-0.049	-0.049	0.000	0.000	0.000	0.000
196	A	572	TRP	0	0.004	-0.010	66.147	0.117	0.117	0.000	0.000	0.000	0.000
197	A	573	HIS	0	0.043	-0.001	66.076	-0.043	-0.043	0.000	0.000	0.000	0.000
198	A	574	ARG	1	0.887	0.940	59.586	5.383	5.383	0.000	0.000	0.000	0.000
199	A	575	GLN	0	0.016	0.010	65.853	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	576	ALA	0	0.023	0.021	68.582	0.049	0.049	0.000	0.000	0.000	0.000
201	A	577	LEU	0	0.005	-0.006	65.526	0.055	0.055	0.000	0.000	0.000	0.000
202	A	578	GLY	0	0.000	0.003	68.847	0.008	0.008	0.000	0.000	0.000	0.000
203	A	579	GLU	-1	-0.868	-0.941	69.453	-4.366	-4.366	0.000	0.000	0.000	0.000
204	A	580	ALA	0	-0.024	-0.007	71.893	0.061	0.061	0.000	0.000	0.000	0.000
205	A	581	ARG	1	0.855	0.916	64.517	4.943	4.943	0.000	0.000	0.000	0.000
206	A	582	GLU	-1	-0.927	-0.957	71.735	-4.445	-4.445	0.000	0.000	0.000	0.000
207	A	583	VAL	0	-0.012	-0.005	74.292	0.056	0.056	0.000	0.000	0.000	0.000
208	A	584	ILE	0	-0.027	-0.018	73.669	0.048	0.048	0.000	0.000	0.000	0.000
209	A	585	LYS	1	0.870	0.921	69.538	4.644	4.644	0.000	0.000	0.000	0.000
210	A	586	ASN	0	0.000	0.005	75.582	0.046	0.046	0.000	0.000	0.000	0.000
211	A	587	LEU	0	-0.025	0.009	78.775	0.051	0.051	0.000	0.000	0.000	0.000
212	A	588	ALA	0	-0.006	-0.015	76.418	0.038	0.038	0.000	0.000	0.000	0.000
213	A	589	SER	0	-0.080	-0.039	78.430	0.021	0.021	0.000	0.000	0.000	0.000
214	A	590	THR	0	-0.032	-0.012	79.900	0.045	0.045	0.000	0.000	0.000	0.000
215	A	591	GLY	0	0.011	0.014	80.919	0.046	0.046	0.000	0.000	0.000	0.000
216	A	592	PRO	0	-0.038	-0.031	79.054	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	593	PHE	0	0.017	0.016	74.935	0.057	0.057	0.000	0.000	0.000	0.000
218	A	594	GLY	0	0.064	0.018	79.269	-0.050	-0.050	0.000	0.000	0.000	0.000
219	A	595	LEU	0	-0.032	-0.027	77.135	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	596	ALA	0	-0.013	-0.002	79.906	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	597	GLU	-1	-0.778	-0.901	82.354	-3.912	-3.912	0.000	0.000	0.000	0.000
222	A	598	ALA	0	0.025	0.013	77.753	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	599	ARG	1	0.773	0.891	79.863	3.888	3.888	0.000	0.000	0.000	0.000
224	A	600	ASP	-1	-0.899	-0.953	81.257	-3.808	-3.808	0.000	0.000	0.000	0.000
225	A	601	ALA	0	-0.025	-0.004	80.807	0.011	0.011	0.000	0.000	0.000	0.000
226	A	602	LEU	0	-0.014	-0.003	75.841	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	603	GLY	0	0.005	0.012	79.767	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	604	SER	0	-0.009	-0.017	77.119	0.036	0.036	0.000	0.000	0.000	0.000
229	A	605	SER	0	0.025	-0.004	79.852	0.015	0.015	0.000	0.000	0.000	0.000
230	A	606	ARG	1	1.012	0.989	78.337	3.905	3.905	0.000	0.000	0.000	0.000
231	A	607	LYS	1	0.885	0.964	75.884	4.190	4.190	0.000	0.000	0.000	0.000
232	A	608	TYR	0	0.051	0.034	73.944	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	609	VAL	0	0.029	0.003	73.449	-0.067	-0.067	0.000	0.000	0.000	0.000
234	A	610	LEU	0	-0.006	-0.001	73.693	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	611	PRO	0	0.025	0.006	69.959	-0.047	-0.047	0.000	0.000	0.000	0.000
236	A	612	LEU	0	0.012	0.022	69.436	-0.076	-0.076	0.000	0.000	0.000	0.000
237	A	613	LEU	0	0.016	-0.011	69.759	-0.053	-0.053	0.000	0.000	0.000	0.000
238	A	614	GLU	-1	-0.936	-0.958	68.556	-4.643	-4.643	0.000	0.000	0.000	0.000
239	A	615	TYR	0	0.030	0.010	62.488	-0.062	-0.062	0.000	0.000	0.000	0.000
240	A	616	LEU	0	-0.025	-0.021	65.454	-0.077	-0.077	0.000	0.000	0.000	0.000
241	A	617	ASP	-1	-0.782	-0.840	67.131	-4.661	-4.661	0.000	0.000	0.000	0.000
242	A	618	GLN	0	-0.037	-0.006	60.928	0.001	0.001	0.000	0.000	0.000	0.000
243	A	619	VAL	0	-0.087	-0.047	61.295	-0.104	-0.104	0.000	0.000	0.000	0.000
244	A	620	LYS	1	0.906	0.955	59.992	5.350	5.350	0.000	0.000	0.000	0.000
245	A	621	PHE	0	0.036	0.032	64.871	0.014	0.014	0.000	0.000	0.000	0.000
246	A	622	THR	0	0.012	-0.031	67.289	0.073	0.073	0.000	0.000	0.000	0.000
247	A	623	ARG	1	0.952	0.970	66.632	4.706	4.706	0.000	0.000	0.000	0.000
248	A	624	ARG	1	0.943	0.977	70.668	4.485	4.485	0.000	0.000	0.000	0.000
249	A	625	VAL	0	-0.035	-0.023	72.474	-0.055	-0.055	0.000	0.000	0.000	0.000
250	A	626	GLY	0	0.024	0.021	75.296	0.063	0.063	0.000	0.000	0.000	0.000
251	A	627	ASP	-1	-0.930	-0.972	76.447	-4.151	-4.151	0.000	0.000	0.000	0.000
252	A	628	LYS	1	0.874	0.949	78.510	3.936	3.936	0.000	0.000	0.000	0.000
253	A	629	ARG	1	0.814	0.885	71.501	4.436	4.436	0.000	0.000	0.000	0.000
254	A	630	VAL	0	0.022	0.020	73.085	0.072	0.072	0.000	0.000	0.000	0.000
255	A	631	VAL	0	0.027	0.004	70.893	-0.051	-0.051	0.000	0.000	0.000	0.000
256	A	632	VAL	0	-0.082	-0.045	67.408	0.032	0.032	0.000	0.000	0.000	0.000
257	A	633	GLY	0	0.005	0.025	66.481	-0.074	-0.074	0.000	0.000	0.000	0.000
258	A	634	ASN	-1	-0.818	-0.888	64.103	-4.799	-4.799	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:377:GLY)