FMO DATABASE

FMODB ID: VNL61

Calculation Name: 5ZRQ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-oxymethionine | sulfate ion | glycerol | calcium ion | zinc ion

Ligand 3-letter code: MHO | SO4 | GOL | CA | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5ZRQ

Chain ID: A

ChEMBL ID:

UniProt ID: W0TJ64

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	262
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3644279.673085
FMO2-HF: Nuclear repulsion	3542883.005105
FMO2-HF: Total energy	-101396.667979
FMO2-MP2: Total energy	-101694.157767

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:43:GLY)

Summations of interaction energy for fragment #1(A:43: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.
-320.436	-324.77	35.53	-18.087	-13.107	-0.23

Interaction energy analysis for fragmet #1(A:43:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.752 / q_NPA : 0.834

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	45	GLN	0	-0.073	-0.038	3.370	9.688	10.769	0.006	-0.424	-0.663	-0.001
4	A	46	ASP	-1	-0.878	-0.917	1.877	-124.735	-126.938	16.267	-8.420	-5.644	-0.105
5	A	47	ASN	0	0.041	0.011	3.728	14.832	15.191	-0.001	-0.088	-0.270	0.000
8	A	50	GLU	-1	-0.818	-0.869	1.774	-133.948	-138.083	19.224	-9.044	-6.044	-0.123
12	A	54	ASP	-1	-0.852	-0.912	4.761	-54.637	-54.494	-0.001	-0.007	-0.134	0.000
239	A	281	ARG	1	0.753	0.858	2.955	58.314	58.735	0.035	-0.104	-0.352	-0.001
6	A	48	PRO	0	0.007	0.013	5.230	-4.378	-4.378	0.000	0.000	0.000	0.000
7	A	49	TYR	0	-0.033	-0.026	7.652	4.289	4.289	0.000	0.000	0.000	0.000
9	A	51	ARG	1	0.761	0.872	6.035	34.342	34.342	0.000	0.000	0.000	0.000
10	A	52	GLY	0	0.018	0.001	8.616	0.700	0.700	0.000	0.000	0.000	0.000
11	A	53	PRO	0	-0.020	-0.026	6.905	-4.921	-4.921	0.000	0.000	0.000	0.000
13	A	55	PRO	0	-0.055	-0.004	7.442	3.611	3.611	0.000	0.000	0.000	0.000
14	A	56	THR	0	-0.025	-0.036	10.775	-0.076	-0.076	0.000	0.000	0.000	0.000
15	A	57	GLU	-1	-0.800	-0.883	13.926	-15.866	-15.866	0.000	0.000	0.000	0.000
16	A	58	ASP	-1	-0.815	-0.901	17.054	-16.385	-16.385	0.000	0.000	0.000	0.000
17	A	59	SER	0	-0.085	-0.053	13.717	-0.097	-0.097	0.000	0.000	0.000	0.000
18	A	60	ILE	0	-0.012	0.007	13.982	0.115	0.115	0.000	0.000	0.000	0.000
19	A	61	GLU	-1	-0.864	-0.928	16.640	-13.323	-13.323	0.000	0.000	0.000	0.000
20	A	62	ALA	0	0.006	0.027	18.820	1.061	1.061	0.000	0.000	0.000	0.000
21	A	63	ILE	0	-0.029	-0.026	20.736	0.040	0.040	0.000	0.000	0.000	0.000
22	A	64	ARG	1	0.757	0.851	20.367	13.460	13.460	0.000	0.000	0.000	0.000
23	A	65	GLY	0	0.079	0.046	16.109	-0.105	-0.105	0.000	0.000	0.000	0.000
24	A	66	PRO	0	-0.033	-0.017	11.846	0.981	0.981	0.000	0.000	0.000	0.000
25	A	67	PHE	0	-0.022	0.009	11.128	0.654	0.654	0.000	0.000	0.000	0.000
26	A	68	SER	0	-0.061	-0.060	16.395	1.221	1.221	0.000	0.000	0.000	0.000
27	A	69	VAL	0	-0.007	-0.013	19.737	-0.372	-0.372	0.000	0.000	0.000	0.000
28	A	70	ALA	0	-0.040	-0.009	22.130	0.635	0.635	0.000	0.000	0.000	0.000
29	A	71	THR	0	-0.031	-0.025	24.868	-0.133	-0.133	0.000	0.000	0.000	0.000
30	A	72	GLU	-1	-0.849	-0.914	27.608	-10.230	-10.230	0.000	0.000	0.000	0.000
31	A	73	ARG	1	0.916	0.961	29.781	9.187	9.187	0.000	0.000	0.000	0.000
32	A	74	VAL	0	0.017	0.018	31.018	0.182	0.182	0.000	0.000	0.000	0.000
33	A	75	SER	0	0.026	0.010	33.993	0.120	0.120	0.000	0.000	0.000	0.000
34	A	76	SER	0	0.037	0.012	37.246	-0.127	-0.127	0.000	0.000	0.000	0.000
35	A	77	PHE	0	-0.053	-0.032	39.181	0.123	0.123	0.000	0.000	0.000	0.000
36	A	78	ALA	0	-0.004	0.011	35.416	0.033	0.033	0.000	0.000	0.000	0.000
37	A	79	SER	0	-0.012	-0.011	37.454	0.122	0.122	0.000	0.000	0.000	0.000
38	A	80	GLY	0	0.035	0.016	36.204	-0.257	-0.257	0.000	0.000	0.000	0.000
39	A	81	PHE	0	-0.021	-0.018	32.273	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	82	GLY	0	0.076	0.052	36.314	0.091	0.091	0.000	0.000	0.000	0.000
41	A	83	GLY	0	-0.012	0.002	34.915	0.120	0.120	0.000	0.000	0.000	0.000
42	A	84	GLY	0	0.003	-0.015	32.131	-0.162	-0.162	0.000	0.000	0.000	0.000
43	A	85	THR	0	-0.091	-0.046	28.953	0.223	0.223	0.000	0.000	0.000	0.000
44	A	86	ILE	0	-0.003	0.006	24.991	-0.294	-0.294	0.000	0.000	0.000	0.000
45	A	87	TYR	0	-0.001	-0.001	23.684	0.384	0.384	0.000	0.000	0.000	0.000
46	A	88	TYR	0	0.011	-0.005	21.052	-0.333	-0.333	0.000	0.000	0.000	0.000
47	A	89	PRO	0	0.049	0.046	16.560	0.743	0.743	0.000	0.000	0.000	0.000
48	A	90	ARG	1	0.877	0.921	18.915	13.873	13.873	0.000	0.000	0.000	0.000
49	A	91	GLU	-1	-0.735	-0.822	15.775	-15.888	-15.888	0.000	0.000	0.000	0.000
50	A	92	THR	0	0.003	-0.023	16.033	0.095	0.095	0.000	0.000	0.000	0.000
51	A	93	ASP	-1	-0.950	-0.965	13.952	-20.737	-20.737	0.000	0.000	0.000	0.000
52	A	94	GLU	-1	-0.797	-0.894	9.169	-31.616	-31.616	0.000	0.000	0.000	0.000
53	A	95	GLY	0	-0.006	0.006	10.810	-1.623	-1.623	0.000	0.000	0.000	0.000
54	A	96	THR	0	-0.050	-0.023	13.594	-0.569	-0.569	0.000	0.000	0.000	0.000
55	A	97	PHE	0	0.003	0.001	13.013	-1.711	-1.711	0.000	0.000	0.000	0.000
56	A	98	GLY	0	0.072	0.042	14.411	1.030	1.030	0.000	0.000	0.000	0.000
57	A	99	ALA	0	-0.045	-0.028	16.038	0.390	0.390	0.000	0.000	0.000	0.000
58	A	100	VAL	0	-0.003	0.002	19.498	0.080	0.080	0.000	0.000	0.000	0.000
59	A	101	ALA	0	-0.004	0.010	21.519	0.389	0.389	0.000	0.000	0.000	0.000
60	A	102	VAL	0	0.011	-0.013	24.414	-0.088	-0.088	0.000	0.000	0.000	0.000
61	A	103	ALA	0	0.031	0.015	27.015	0.402	0.402	0.000	0.000	0.000	0.000
62	A	104	PRO	0	0.021	0.015	30.630	-0.099	-0.099	0.000	0.000	0.000	0.000
63	A	105	GLY	0	0.048	0.030	33.289	0.070	0.070	0.000	0.000	0.000	0.000
64	A	106	PHE	0	0.024	-0.006	35.874	0.114	0.114	0.000	0.000	0.000	0.000
65	A	107	THR	0	-0.100	-0.054	39.615	0.064	0.064	0.000	0.000	0.000	0.000
66	A	108	ALA	0	-0.019	0.000	36.943	0.095	0.095	0.000	0.000	0.000	0.000
67	A	109	SER	0	0.028	0.006	37.078	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	110	GLN	0	0.060	0.032	32.251	-0.431	-0.431	0.000	0.000	0.000	0.000
69	A	111	GLY	0	-0.004	0.002	32.192	-0.286	-0.286	0.000	0.000	0.000	0.000
70	A	112	SER	0	-0.084	-0.045	33.237	-0.206	-0.206	0.000	0.000	0.000	0.000
71	A	113	MET	0	0.034	0.017	28.115	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	114	SER	0	-0.038	-0.024	28.207	-0.459	-0.459	0.000	0.000	0.000	0.000
73	A	115	TRP	0	-0.033	-0.014	24.096	-0.532	-0.532	0.000	0.000	0.000	0.000
74	A	116	TYR	0	0.012	-0.019	23.621	-0.527	-0.527	0.000	0.000	0.000	0.000
75	A	117	GLY	0	0.036	0.008	22.950	-0.631	-0.631	0.000	0.000	0.000	0.000
76	A	118	GLU	-1	-0.803	-0.899	22.647	-13.278	-13.278	0.000	0.000	0.000	0.000
77	A	119	ARG	1	0.777	0.904	21.338	13.023	13.023	0.000	0.000	0.000	0.000
78	A	120	VAL	0	0.029	0.020	17.977	-0.680	-0.680	0.000	0.000	0.000	0.000
79	A	121	ALA	0	0.022	0.013	17.585	-0.975	-0.975	0.000	0.000	0.000	0.000
80	A	122	SER	0	0.006	-0.025	17.548	-0.930	-0.930	0.000	0.000	0.000	0.000
81	A	123	GLN	0	-0.012	-0.013	13.941	-1.911	-1.911	0.000	0.000	0.000	0.000
82	A	124	GLY	0	0.000	0.020	12.837	-2.165	-2.165	0.000	0.000	0.000	0.000
83	A	125	PHE	0	-0.020	-0.016	12.836	-0.400	-0.400	0.000	0.000	0.000	0.000
84	A	126	ILE	0	-0.013	-0.011	16.715	0.986	0.986	0.000	0.000	0.000	0.000
85	A	127	VAL	0	-0.023	-0.001	20.182	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	128	PHE	0	-0.010	-0.015	22.568	0.565	0.565	0.000	0.000	0.000	0.000
87	A	129	THR	0	0.013	0.017	26.146	0.055	0.055	0.000	0.000	0.000	0.000
88	A	130	ILE	0	-0.026	-0.011	28.733	0.308	0.308	0.000	0.000	0.000	0.000
89	A	131	ASP	-1	-0.810	-0.910	31.749	-8.768	-8.768	0.000	0.000	0.000	0.000
90	A	132	THR	0	-0.069	-0.056	35.198	-0.138	-0.138	0.000	0.000	0.000	0.000
91	A	133	ASN	0	-0.045	-0.034	37.193	0.167	0.167	0.000	0.000	0.000	0.000
92	A	134	THR	0	-0.014	-0.029	40.253	0.277	0.277	0.000	0.000	0.000	0.000
93	A	135	ARG	1	0.982	1.010	40.135	7.367	7.367	0.000	0.000	0.000	0.000
94	A	136	LEU	0	-0.006	0.000	41.046	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	137	ASP	-1	-0.767	-0.834	39.031	-7.956	-7.956	0.000	0.000	0.000	0.000
96	A	138	GLN	0	0.041	0.004	39.601	-0.154	-0.154	0.000	0.000	0.000	0.000
97	A	139	PRO	0	0.031	0.020	35.616	-0.117	-0.117	0.000	0.000	0.000	0.000
98	A	140	GLY	0	0.117	0.066	35.414	-0.228	-0.228	0.000	0.000	0.000	0.000
99	A	141	GLN	0	-0.065	-0.037	36.790	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	142	ARG	1	0.818	0.897	33.836	8.583	8.583	0.000	0.000	0.000	0.000
101	A	143	GLY	0	0.054	0.031	31.673	-0.260	-0.260	0.000	0.000	0.000	0.000
102	A	144	ARG	1	0.942	0.957	31.662	8.190	8.190	0.000	0.000	0.000	0.000
103	A	145	GLN	0	-0.063	-0.032	33.279	-0.099	-0.099	0.000	0.000	0.000	0.000
104	A	146	LEU	0	-0.011	0.006	27.422	-0.129	-0.129	0.000	0.000	0.000	0.000
105	A	147	LEU	0	-0.004	0.001	27.922	-0.348	-0.348	0.000	0.000	0.000	0.000
106	A	148	ALA	0	0.029	0.017	29.513	-0.179	-0.179	0.000	0.000	0.000	0.000
107	A	149	ALA	0	-0.019	0.001	29.107	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	150	LEU	0	0.011	-0.005	23.488	-0.230	-0.230	0.000	0.000	0.000	0.000
109	A	151	ASP	-1	-0.795	-0.868	26.663	-11.199	-11.199	0.000	0.000	0.000	0.000
110	A	152	TYR	0	-0.046	-0.025	29.144	0.016	0.016	0.000	0.000	0.000	0.000
111	A	153	LEU	0	0.010	-0.002	23.482	0.028	0.028	0.000	0.000	0.000	0.000
112	A	154	VAL	0	0.023	0.037	24.286	-0.232	-0.232	0.000	0.000	0.000	0.000
113	A	155	GLU	-1	-0.818	-0.897	26.528	-9.908	-9.908	0.000	0.000	0.000	0.000
114	A	156	ARG	1	0.742	0.833	30.206	10.063	10.063	0.000	0.000	0.000	0.000
115	A	157	SER	0	-0.027	0.000	26.901	0.275	0.275	0.000	0.000	0.000	0.000
116	A	158	ASP	-1	-0.752	-0.857	29.217	-10.712	-10.712	0.000	0.000	0.000	0.000
117	A	159	ARG	1	0.861	0.922	26.726	11.092	11.092	0.000	0.000	0.000	0.000
118	A	160	LYS	1	0.775	0.865	25.419	10.313	10.313	0.000	0.000	0.000	0.000
119	A	161	VAL	0	0.024	0.019	23.709	-0.627	-0.627	0.000	0.000	0.000	0.000
120	A	162	ARG	1	0.826	0.913	22.927	10.607	10.607	0.000	0.000	0.000	0.000
121	A	163	GLU	-1	-0.823	-0.910	22.575	-13.232	-13.232	0.000	0.000	0.000	0.000
122	A	164	ARG	1	0.784	0.887	18.998	14.078	14.078	0.000	0.000	0.000	0.000
123	A	165	LEU	0	-0.014	-0.001	18.227	-1.011	-1.011	0.000	0.000	0.000	0.000
124	A	166	ASP	-1	-0.770	-0.874	15.211	-19.814	-19.814	0.000	0.000	0.000	0.000
125	A	167	PRO	0	-0.040	-0.028	18.056	0.113	0.113	0.000	0.000	0.000	0.000
126	A	168	ASN	0	-0.056	-0.031	17.755	1.314	1.314	0.000	0.000	0.000	0.000
127	A	169	ARG	1	0.745	0.857	12.194	24.378	24.378	0.000	0.000	0.000	0.000
128	A	170	LEU	0	0.012	0.016	17.309	0.009	0.009	0.000	0.000	0.000	0.000
129	A	171	ALA	0	0.012	0.011	19.058	-0.058	-0.058	0.000	0.000	0.000	0.000
130	A	172	VAL	0	-0.046	-0.026	21.111	0.530	0.530	0.000	0.000	0.000	0.000
131	A	173	MET	0	0.046	0.035	22.621	-0.459	-0.459	0.000	0.000	0.000	0.000
132	A	174	GLY	0	0.019	0.004	25.247	0.358	0.358	0.000	0.000	0.000	0.000
133	A	175	HIS	0	0.033	0.026	28.752	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	176	ALA	0	-0.010	-0.002	31.484	0.313	0.313	0.000	0.000	0.000	0.000
135	A	177	MET	0	-0.002	0.020	33.898	-0.140	-0.140	0.000	0.000	0.000	0.000
136	A	178	GLY	0	0.033	0.019	32.429	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	179	GLY	0	-0.006	0.010	29.728	-0.348	-0.348	0.000	0.000	0.000	0.000
138	A	180	GLY	0	0.033	0.001	30.507	-0.178	-0.178	0.000	0.000	0.000	0.000
139	A	181	GLY	0	-0.003	-0.015	32.390	-0.046	-0.046	0.000	0.000	0.000	0.000
140	A	182	SER	0	-0.004	-0.017	26.179	-0.224	-0.224	0.000	0.000	0.000	0.000
141	A	183	LEU	0	0.016	0.032	27.793	-0.371	-0.371	0.000	0.000	0.000	0.000
142	A	184	GLU	-1	-0.840	-0.920	29.758	-9.039	-9.039	0.000	0.000	0.000	0.000
143	A	185	ALA	0	0.010	-0.005	28.325	0.046	0.046	0.000	0.000	0.000	0.000
144	A	186	THR	0	-0.057	-0.040	25.315	-0.186	-0.186	0.000	0.000	0.000	0.000
145	A	187	VAL	0	-0.006	0.003	27.712	-0.070	-0.070	0.000	0.000	0.000	0.000
146	A	188	MET	0	-0.107	-0.050	31.045	0.180	0.180	0.000	0.000	0.000	0.000
147	A	189	ARG	1	0.821	0.878	26.152	11.634	11.634	0.000	0.000	0.000	0.000
148	A	190	PRO	0	0.030	0.009	26.291	-0.479	-0.479	0.000	0.000	0.000	0.000
149	A	191	SER	0	-0.025	-0.005	23.335	-0.272	-0.272	0.000	0.000	0.000	0.000
150	A	192	LEU	0	-0.039	-0.007	21.787	-0.580	-0.580	0.000	0.000	0.000	0.000
151	A	193	LYS	1	0.930	0.958	15.153	19.927	19.927	0.000	0.000	0.000	0.000
152	A	194	ALA	0	0.021	0.007	17.797	-0.598	-0.598	0.000	0.000	0.000	0.000
153	A	195	SER	0	-0.010	-0.008	19.814	0.639	0.639	0.000	0.000	0.000	0.000
154	A	196	ILE	0	0.026	0.016	19.446	-0.189	-0.189	0.000	0.000	0.000	0.000
155	A	197	PRO	0	-0.015	-0.012	23.950	0.424	0.424	0.000	0.000	0.000	0.000
156	A	198	LEU	0	0.042	0.029	25.124	0.045	0.045	0.000	0.000	0.000	0.000
157	A	199	THR	0	-0.045	-0.037	28.947	0.469	0.469	0.000	0.000	0.000	0.000
158	A	200	PRO	0	-0.042	-0.003	30.511	0.318	0.318	0.000	0.000	0.000	0.000
159	A	201	TRP	0	0.025	-0.012	32.798	0.163	0.163	0.000	0.000	0.000	0.000
160	A	202	ASN	0	0.006	-0.037	35.066	0.173	0.173	0.000	0.000	0.000	0.000
161	A	203	LEU	0	-0.022	0.002	37.577	0.063	0.063	0.000	0.000	0.000	0.000
162	A	204	ASP	-1	-0.805	-0.880	37.568	-8.380	-8.380	0.000	0.000	0.000	0.000
163	A	205	LYS	1	0.799	0.877	36.863	8.023	8.023	0.000	0.000	0.000	0.000
164	A	206	THR	0	-0.079	-0.045	36.077	-0.114	-0.114	0.000	0.000	0.000	0.000
165	A	207	TRP	0	0.026	-0.002	30.913	-0.132	-0.132	0.000	0.000	0.000	0.000
166	A	208	GLY	0	0.051	0.023	30.765	-0.383	-0.383	0.000	0.000	0.000	0.000
167	A	209	GLN	0	-0.006	-0.008	31.648	-0.280	-0.280	0.000	0.000	0.000	0.000
168	A	210	VAL	0	-0.035	-0.010	25.975	-0.168	-0.168	0.000	0.000	0.000	0.000
169	A	211	GLN	0	-0.004	-0.013	24.921	-0.294	-0.294	0.000	0.000	0.000	0.000
170	A	212	VAL	0	-0.012	0.021	21.609	-0.518	-0.518	0.000	0.000	0.000	0.000
171	A	213	PRO	0	0.033	0.027	17.894	0.577	0.577	0.000	0.000	0.000	0.000
172	A	214	THR	0	-0.017	-0.013	20.535	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	215	PHE	0	0.001	-0.003	20.593	0.096	0.096	0.000	0.000	0.000	0.000
174	A	216	ILE	0	-0.027	-0.013	22.909	0.221	0.221	0.000	0.000	0.000	0.000
175	A	217	ILE	0	0.012	0.013	23.457	-0.092	-0.092	0.000	0.000	0.000	0.000
176	A	218	GLY	0	-0.006	-0.014	27.471	0.358	0.358	0.000	0.000	0.000	0.000
177	A	219	ALA	0	-0.036	-0.020	30.897	-0.194	-0.194	0.000	0.000	0.000	0.000
178	A	220	GLU	-1	-0.823	-0.913	33.513	-8.508	-8.508	0.000	0.000	0.000	0.000
179	A	221	LEU	0	-0.032	-0.005	35.909	0.277	0.277	0.000	0.000	0.000	0.000
180	A	222	ASP	-1	-0.773	-0.869	36.149	-8.545	-8.545	0.000	0.000	0.000	0.000
181	A	223	THR	0	0.010	-0.009	38.553	0.061	0.061	0.000	0.000	0.000	0.000
182	A	224	ILE	0	-0.067	-0.027	39.782	0.161	0.161	0.000	0.000	0.000	0.000
183	A	225	ALA	0	-0.078	-0.053	36.323	0.090	0.090	0.000	0.000	0.000	0.000
184	A	226	PRO	0	0.015	0.027	36.852	-0.225	-0.225	0.000	0.000	0.000	0.000
185	A	227	VAL	0	0.057	0.023	33.921	0.010	0.010	0.000	0.000	0.000	0.000
186	A	228	SER	0	-0.021	0.000	36.143	-0.142	-0.142	0.000	0.000	0.000	0.000
187	A	229	THR	0	0.013	-0.008	38.809	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	230	HIS	0	0.012	0.013	35.790	-0.068	-0.068	0.000	0.000	0.000	0.000
189	A	231	ALA	0	0.040	0.024	31.646	-0.117	-0.117	0.000	0.000	0.000	0.000
190	A	232	LYS	1	0.831	0.913	31.903	8.997	8.997	0.000	0.000	0.000	0.000
191	A	233	PRO	0	0.001	-0.001	33.212	-0.158	-0.158	0.000	0.000	0.000	0.000
192	A	234	PHE	0	-0.037	-0.019	31.417	-0.061	-0.061	0.000	0.000	0.000	0.000
193	A	235	TYR	0	0.050	0.024	25.379	-0.334	-0.334	0.000	0.000	0.000	0.000
194	A	236	GLU	-1	-0.849	-0.921	29.584	-10.486	-10.486	0.000	0.000	0.000	0.000
195	A	237	SER	0	-0.048	-0.015	32.158	0.124	0.124	0.000	0.000	0.000	0.000
196	A	238	LEU	0	-0.003	0.019	26.238	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	239	PRO	0	0.012	0.020	27.393	0.055	0.055	0.000	0.000	0.000	0.000
198	A	240	SER	0	-0.008	-0.013	26.991	-0.396	-0.396	0.000	0.000	0.000	0.000
199	A	241	SER	0	-0.014	-0.009	25.170	-0.264	-0.264	0.000	0.000	0.000	0.000
200	A	242	LEU	0	-0.021	0.017	23.023	-0.521	-0.521	0.000	0.000	0.000	0.000
201	A	243	PRO	0	0.024	0.022	18.434	0.159	0.159	0.000	0.000	0.000	0.000
202	A	244	LYS	1	0.831	0.907	20.608	11.405	11.405	0.000	0.000	0.000	0.000
203	A	245	ALA	0	0.036	0.023	21.289	-0.222	-0.222	0.000	0.000	0.000	0.000
204	A	246	TYR	0	-0.090	-0.086	23.278	0.318	0.318	0.000	0.000	0.000	0.000
205	A	247	MET	0	-0.021	0.016	23.882	-0.321	-0.321	0.000	0.000	0.000	0.000
206	A	248	GLU	-1	-0.766	-0.842	26.622	-9.312	-9.312	0.000	0.000	0.000	0.000
207	A	249	LEU	0	-0.029	-0.025	27.260	-0.156	-0.156	0.000	0.000	0.000	0.000
208	A	250	ASP	-1	-0.825	-0.918	30.952	-8.850	-8.850	0.000	0.000	0.000	0.000
209	A	251	GLY	0	0.023	0.014	33.852	-0.047	-0.047	0.000	0.000	0.000	0.000
210	A	252	ALA	0	-0.071	-0.022	33.239	0.152	0.152	0.000	0.000	0.000	0.000
211	A	253	THR	0	0.035	0.004	35.316	0.061	0.061	0.000	0.000	0.000	0.000
212	A	254	HIS	1	0.786	0.874	35.433	8.566	8.566	0.000	0.000	0.000	0.000
213	A	255	PHE	0	0.027	-0.003	35.219	-0.130	-0.130	0.000	0.000	0.000	0.000
214	A	256	ALA	0	0.018	0.030	32.390	-0.110	-0.110	0.000	0.000	0.000	0.000
215	A	257	PRO	0	0.023	0.009	29.296	-0.259	-0.259	0.000	0.000	0.000	0.000
216	A	258	ASN	0	-0.018	-0.020	29.811	-0.080	-0.080	0.000	0.000	0.000	0.000
217	A	259	ILE	0	-0.018	0.006	31.933	0.114	0.114	0.000	0.000	0.000	0.000
218	A	260	PRO	0	-0.011	-0.022	27.979	-0.252	-0.252	0.000	0.000	0.000	0.000
219	A	261	ASN	0	0.017	0.025	27.236	-0.150	-0.150	0.000	0.000	0.000	0.000
220	A	262	THR	0	0.060	0.024	22.906	-0.335	-0.335	0.000	0.000	0.000	0.000
221	A	263	THR	0	0.079	0.048	22.772	-0.658	-0.658	0.000	0.000	0.000	0.000
222	A	264	ILE	0	-0.024	-0.003	23.033	-0.399	-0.399	0.000	0.000	0.000	0.000
223	A	265	ALA	0	-0.014	-0.014	21.269	-0.566	-0.566	0.000	0.000	0.000	0.000
224	A	266	LYS	1	0.789	0.874	18.322	14.364	14.364	0.000	0.000	0.000	0.000
225	A	267	TYR	0	-0.006	-0.037	17.165	-1.431	-1.431	0.000	0.000	0.000	0.000
226	A	268	VAL	0	-0.024	-0.019	18.049	-0.484	-0.484	0.000	0.000	0.000	0.000
227	A	269	ILE	0	-0.029	-0.008	14.270	-0.606	-0.606	0.000	0.000	0.000	0.000
228	A	270	SER	0	0.028	-0.003	13.343	-1.748	-1.748	0.000	0.000	0.000	0.000
229	A	271	TRP	0	-0.052	-0.018	13.498	-1.546	-1.546	0.000	0.000	0.000	0.000
230	A	272	LEU	0	-0.005	-0.013	15.046	-0.373	-0.373	0.000	0.000	0.000	0.000
231	A	273	LYS	1	0.796	0.920	9.345	28.716	28.716	0.000	0.000	0.000	0.000
232	A	274	ARG	1	0.856	0.922	10.585	23.058	23.058	0.000	0.000	0.000	0.000
233	A	275	PHE	0	-0.027	-0.024	11.667	-0.671	-0.671	0.000	0.000	0.000	0.000
234	A	276	VAL	0	-0.049	-0.016	13.727	0.771	0.771	0.000	0.000	0.000	0.000
235	A	277	ASP	-1	-0.775	-0.873	8.861	-26.859	-26.859	0.000	0.000	0.000	0.000
236	A	278	GLU	-1	-0.912	-0.946	8.623	-28.697	-28.697	0.000	0.000	0.000	0.000
237	A	279	ASP	-1	-0.755	-0.869	5.746	-51.492	-51.492	0.000	0.000	0.000	0.000
238	A	280	THR	0	0.002	-0.015	6.175	1.469	1.469	0.000	0.000	0.000	0.000
240	A	282	TYR	0	0.031	0.005	6.698	4.470	4.470	0.000	0.000	0.000	0.000
241	A	283	SER	0	0.008	-0.016	9.805	2.857	2.857	0.000	0.000	0.000	0.000
242	A	284	GLN	0	-0.061	-0.023	9.755	3.678	3.678	0.000	0.000	0.000	0.000
243	A	285	PHE	0	-0.003	0.011	11.467	1.383	1.383	0.000	0.000	0.000	0.000
244	A	286	LEU	0	-0.054	-0.028	14.310	1.348	1.348	0.000	0.000	0.000	0.000
245	A	287	CYS	0	-0.038	0.023	15.988	0.540	0.540	0.000	0.000	0.000	0.000
246	A	288	PRO	0	0.000	-0.011	16.290	-0.930	-0.930	0.000	0.000	0.000	0.000
247	A	289	ASN	0	0.014	0.018	19.488	-0.882	-0.882	0.000	0.000	0.000	0.000
248	A	290	PRO	0	-0.002	0.012	19.997	0.365	0.365	0.000	0.000	0.000	0.000
249	A	291	THR	0	-0.003	-0.002	22.209	0.467	0.467	0.000	0.000	0.000	0.000
250	A	292	ASP	-1	-0.759	-0.836	23.113	-13.568	-13.568	0.000	0.000	0.000	0.000
251	A	293	ARG	1	0.962	0.963	25.929	9.721	9.721	0.000	0.000	0.000	0.000
252	A	294	ALA	0	0.002	0.008	28.196	0.302	0.302	0.000	0.000	0.000	0.000
253	A	295	ILE	0	-0.058	-0.031	24.339	0.006	0.006	0.000	0.000	0.000	0.000
254	A	296	GLU	-1	-0.911	-0.935	28.938	-9.192	-9.192	0.000	0.000	0.000	0.000
255	A	297	GLU	-1	-0.785	-0.867	29.986	-9.837	-9.837	0.000	0.000	0.000	0.000
256	A	298	TYR	0	0.053	0.006	20.624	-0.351	-0.351	0.000	0.000	0.000	0.000
257	A	299	ARG	1	0.714	0.824	26.331	10.168	10.168	0.000	0.000	0.000	0.000
258	A	300	SER	0	0.021	-0.023	21.598	-0.265	-0.265	0.000	0.000	0.000	0.000
259	A	301	THR	0	-0.045	-0.033	22.524	0.356	0.356	0.000	0.000	0.000	0.000
260	A	303	PRO	0	-0.048	-0.033	17.022	0.696	0.696	0.000	0.000	0.000	0.000
261	A	304	TYR	0	-0.012	-0.050	15.281	0.297	0.297	0.000	0.000	0.000	0.000
262	A	305	LYS	0	0.105	0.079	14.171	-8.098	-8.098	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:GLY)