FMO DATABASE

FMODB ID: VYZ61

Calculation Name: 2YZC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: allantoate ion

Ligand 3-letter code: 1AL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2YZC

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWQ1

Base Structure: X-ray

Registration Date: 2025-10-05

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	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3744618.149136
FMO2-HF: Nuclear repulsion	3632304.975067
FMO2-HF: Total energy	-112313.174069
FMO2-MP2: Total energy	-112646.941179

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:11:THR)

Summations of interaction energy for fragment #1(A:11:THR)

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.
-95.723	-93.555	0.041	-1.02	-1.189	-0.004

Interaction energy analysis for fragmet #1(A:11:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.920

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	13	VAL	0	0.041	0.028	3.299	-4.310	-2.142	0.041	-1.020	-1.189	-0.004
4	A	14	VAL	0	-0.035	-0.034	5.991	1.604	1.604	0.000	0.000	0.000	0.000
5	A	15	LEU	0	0.030	0.038	8.418	-0.202	-0.202	0.000	0.000	0.000	0.000
6	A	16	GLY	0	0.026	0.017	12.059	-0.143	-0.143	0.000	0.000	0.000	0.000
7	A	17	GLN	0	0.007	-0.007	13.352	0.547	0.547	0.000	0.000	0.000	0.000
8	A	18	ASN	0	-0.042	-0.023	16.802	0.286	0.286	0.000	0.000	0.000	0.000
9	A	19	GLN	0	0.027	0.003	18.901	0.677	0.677	0.000	0.000	0.000	0.000
10	A	20	TYR	0	-0.024	-0.017	22.561	-0.235	-0.235	0.000	0.000	0.000	0.000
11	A	21	GLY	0	0.044	0.018	25.041	0.275	0.275	0.000	0.000	0.000	0.000
12	A	22	LYS	1	0.770	0.891	28.834	9.306	9.306	0.000	0.000	0.000	0.000
13	A	23	ALA	0	0.046	0.021	30.368	0.078	0.078	0.000	0.000	0.000	0.000
14	A	24	GLU	-1	-0.874	-0.921	32.340	-8.717	-8.717	0.000	0.000	0.000	0.000
15	A	25	VAL	0	-0.011	-0.005	35.679	0.190	0.190	0.000	0.000	0.000	0.000
16	A	26	ARG	1	0.783	0.870	38.080	7.385	7.385	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.004	0.010	41.328	0.090	0.090	0.000	0.000	0.000	0.000
18	A	28	VAL	0	0.018	0.012	43.972	0.034	0.034	0.000	0.000	0.000	0.000
19	A	29	LYS	1	0.857	0.930	47.640	6.195	6.195	0.000	0.000	0.000	0.000
20	A	30	VAL	0	0.034	0.016	49.445	0.080	0.080	0.000	0.000	0.000	0.000
21	A	31	THR	0	-0.002	0.003	53.231	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.913	0.949	55.376	5.440	5.440	0.000	0.000	0.000	0.000
23	A	33	ASN	0	0.008	0.002	57.749	0.007	0.007	0.000	0.000	0.000	0.000
24	A	34	THR	0	0.008	0.011	60.702	0.107	0.107	0.000	0.000	0.000	0.000
25	A	35	ALA	0	0.040	0.011	62.554	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	36	ARG	1	0.826	0.908	61.605	4.957	4.957	0.000	0.000	0.000	0.000
27	A	37	HIS	0	-0.025	-0.013	57.917	-0.104	-0.104	0.000	0.000	0.000	0.000
28	A	38	GLU	-1	-0.807	-0.890	55.198	-5.475	-5.475	0.000	0.000	0.000	0.000
29	A	39	ILE	0	-0.049	-0.029	51.153	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	40	GLN	0	0.000	0.011	47.831	0.007	0.007	0.000	0.000	0.000	0.000
31	A	41	ASP	-1	-0.800	-0.873	46.127	-6.837	-6.837	0.000	0.000	0.000	0.000
32	A	42	LEU	0	0.043	0.024	41.660	-0.064	-0.064	0.000	0.000	0.000	0.000
33	A	43	ASN	0	-0.078	-0.053	37.278	0.056	0.056	0.000	0.000	0.000	0.000
34	A	44	VAL	0	0.006	0.009	36.731	-0.120	-0.120	0.000	0.000	0.000	0.000
35	A	45	THR	0	0.007	0.001	30.713	-0.052	-0.052	0.000	0.000	0.000	0.000
36	A	46	SER	0	-0.012	-0.019	32.024	0.115	0.115	0.000	0.000	0.000	0.000
37	A	47	GLN	0	-0.025	-0.019	25.866	-0.421	-0.421	0.000	0.000	0.000	0.000
38	A	48	LEU	0	0.005	0.018	26.740	0.161	0.161	0.000	0.000	0.000	0.000
39	A	49	ARG	1	0.793	0.849	23.146	11.600	11.600	0.000	0.000	0.000	0.000
40	A	50	GLY	0	0.034	0.015	22.389	0.541	0.541	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.900	-0.932	20.345	-15.281	-15.281	0.000	0.000	0.000	0.000
42	A	52	PHE	0	0.016	-0.005	19.957	0.658	0.658	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-0.854	-0.923	13.500	-21.933	-21.933	0.000	0.000	0.000	0.000
44	A	54	ALA	0	0.018	0.016	17.141	-0.746	-0.746	0.000	0.000	0.000	0.000
45	A	55	ALA	0	0.005	0.014	19.417	0.020	0.020	0.000	0.000	0.000	0.000
46	A	56	HIS	0	-0.071	-0.049	15.924	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	57	THR	0	-0.098	-0.062	13.331	-0.559	-0.559	0.000	0.000	0.000	0.000
48	A	58	ALA	0	-0.032	-0.020	15.904	-0.472	-0.472	0.000	0.000	0.000	0.000
49	A	59	GLY	0	0.002	0.019	19.202	0.658	0.658	0.000	0.000	0.000	0.000
50	A	60	ASP	-1	-0.909	-0.957	21.708	-11.980	-11.980	0.000	0.000	0.000	0.000
51	A	61	ASN	0	0.000	-0.025	23.715	-0.164	-0.164	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.002	0.014	26.313	0.399	0.399	0.000	0.000	0.000	0.000
53	A	63	HIS	1	0.845	0.922	22.982	12.796	12.796	0.000	0.000	0.000	0.000
54	A	64	VAL	0	0.009	0.019	24.743	0.060	0.060	0.000	0.000	0.000	0.000
55	A	65	VAL	0	0.033	0.034	27.305	0.395	0.395	0.000	0.000	0.000	0.000
56	A	66	ALA	0	0.046	0.029	30.125	-0.158	-0.158	0.000	0.000	0.000	0.000
57	A	67	THR	0	0.084	0.032	29.075	0.421	0.421	0.000	0.000	0.000	0.000
58	A	68	ASP	-1	-0.853	-0.906	31.818	-8.222	-8.222	0.000	0.000	0.000	0.000
59	A	69	THR	0	0.066	0.030	34.502	0.169	0.169	0.000	0.000	0.000	0.000
60	A	70	GLN	0	0.033	0.045	29.375	0.287	0.287	0.000	0.000	0.000	0.000
61	A	71	LYS	1	0.871	0.925	35.136	8.342	8.342	0.000	0.000	0.000	0.000
62	A	72	ASN	0	-0.034	-0.041	37.279	0.316	0.316	0.000	0.000	0.000	0.000
63	A	73	THR	0	-0.011	-0.009	37.815	0.215	0.215	0.000	0.000	0.000	0.000
64	A	74	VAL	0	0.013	0.023	37.654	0.183	0.183	0.000	0.000	0.000	0.000
65	A	75	TYR	0	-0.037	-0.047	40.413	0.145	0.145	0.000	0.000	0.000	0.000
66	A	76	ALA	0	-0.031	-0.011	42.938	0.200	0.200	0.000	0.000	0.000	0.000
67	A	77	PHE	0	0.005	-0.014	39.682	0.173	0.173	0.000	0.000	0.000	0.000
68	A	78	ALA	0	0.029	0.021	44.422	0.137	0.137	0.000	0.000	0.000	0.000
69	A	79	ARG	1	0.860	0.929	46.212	6.232	6.232	0.000	0.000	0.000	0.000
70	A	80	ASP	-1	-0.844	-0.901	47.535	-6.464	-6.464	0.000	0.000	0.000	0.000
71	A	81	GLY	0	-0.049	-0.011	48.687	0.136	0.136	0.000	0.000	0.000	0.000
72	A	82	PHE	0	-0.016	-0.020	45.992	-0.120	-0.120	0.000	0.000	0.000	0.000
73	A	83	ALA	0	0.008	0.027	48.010	0.095	0.095	0.000	0.000	0.000	0.000
74	A	84	THR	0	0.010	-0.024	45.634	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.016	-0.039	40.817	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	86	GLU	-1	-0.781	-0.888	40.259	-7.517	-7.517	0.000	0.000	0.000	0.000
77	A	87	GLU	-1	-0.820	-0.879	40.632	-6.852	-6.852	0.000	0.000	0.000	0.000
78	A	88	PHE	0	-0.040	-0.016	41.286	-0.088	-0.088	0.000	0.000	0.000	0.000
79	A	89	LEU	0	-0.028	-0.015	36.289	-0.140	-0.140	0.000	0.000	0.000	0.000
80	A	90	LEU	0	0.012	0.001	37.364	-0.220	-0.220	0.000	0.000	0.000	0.000
81	A	91	ARG	1	0.802	0.892	38.581	7.010	7.010	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.029	-0.020	36.482	-0.093	-0.093	0.000	0.000	0.000	0.000
83	A	93	GLY	0	0.046	0.005	33.907	-0.165	-0.165	0.000	0.000	0.000	0.000
84	A	94	LYS	1	0.954	0.995	34.114	7.573	7.573	0.000	0.000	0.000	0.000
85	A	95	HIS	0	-0.024	0.000	36.003	0.018	0.018	0.000	0.000	0.000	0.000
86	A	96	PHE	0	-0.043	-0.036	31.891	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	97	THR	0	-0.024	-0.024	30.137	-0.179	-0.179	0.000	0.000	0.000	0.000
88	A	98	GLU	-1	-0.937	-0.975	32.292	-8.238	-8.238	0.000	0.000	0.000	0.000
89	A	99	GLY	0	-0.028	0.004	34.943	0.128	0.128	0.000	0.000	0.000	0.000
90	A	100	PHE	0	-0.047	-0.041	30.566	0.039	0.039	0.000	0.000	0.000	0.000
91	A	101	ASP	-1	-0.866	-0.920	30.140	-9.863	-9.863	0.000	0.000	0.000	0.000
92	A	102	TRP	0	-0.070	-0.039	25.147	-0.179	-0.179	0.000	0.000	0.000	0.000
93	A	103	VAL	0	-0.061	-0.029	25.342	-0.629	-0.629	0.000	0.000	0.000	0.000
94	A	104	THR	0	0.048	0.011	24.032	0.301	0.301	0.000	0.000	0.000	0.000
95	A	105	GLY	0	0.038	0.005	27.061	0.219	0.219	0.000	0.000	0.000	0.000
96	A	106	GLY	0	-0.022	-0.022	27.041	-0.117	-0.117	0.000	0.000	0.000	0.000
97	A	107	ARG	1	0.757	0.865	27.111	10.900	10.900	0.000	0.000	0.000	0.000
98	A	108	TRP	0	-0.011	0.018	29.472	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	109	ALA	0	0.017	0.010	32.625	0.104	0.104	0.000	0.000	0.000	0.000
100	A	110	ALA	0	-0.010	-0.013	34.456	0.054	0.054	0.000	0.000	0.000	0.000
101	A	111	GLN	0	-0.002	0.012	37.261	0.034	0.034	0.000	0.000	0.000	0.000
102	A	112	GLN	0	0.049	0.024	39.558	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	113	PHE	0	-0.056	-0.029	41.024	0.031	0.031	0.000	0.000	0.000	0.000
104	A	114	PHE	0	0.034	0.020	46.031	0.082	0.082	0.000	0.000	0.000	0.000
105	A	115	TRP	0	-0.082	-0.075	49.062	0.055	0.055	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.833	-0.901	52.858	-5.738	-5.738	0.000	0.000	0.000	0.000
107	A	117	ARG	1	0.774	0.859	56.383	5.311	5.311	0.000	0.000	0.000	0.000
108	A	118	ILE	0	-0.009	-0.004	59.117	0.050	0.050	0.000	0.000	0.000	0.000
109	A	119	ASN	0	-0.038	-0.031	61.771	0.035	0.035	0.000	0.000	0.000	0.000
110	A	120	ASP	-1	-0.837	-0.906	63.348	-4.890	-4.890	0.000	0.000	0.000	0.000
111	A	121	HIS	0	0.032	0.025	63.125	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	122	ASP	-1	-0.819	-0.905	62.326	-4.966	-4.966	0.000	0.000	0.000	0.000
113	A	123	HIS	0	-0.093	-0.054	60.021	-0.065	-0.065	0.000	0.000	0.000	0.000
114	A	124	ALA	0	0.016	0.026	59.767	-0.053	-0.053	0.000	0.000	0.000	0.000
115	A	125	PHE	0	0.029	0.008	55.821	0.025	0.025	0.000	0.000	0.000	0.000
116	A	126	SER	0	0.003	0.002	55.860	0.013	0.013	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.865	0.939	44.904	6.693	6.693	0.000	0.000	0.000	0.000
118	A	128	ASN	0	0.069	0.039	51.112	-0.040	-0.040	0.000	0.000	0.000	0.000
119	A	129	LYS	1	0.909	0.933	48.251	6.157	6.157	0.000	0.000	0.000	0.000
120	A	130	SER	0	0.007	0.016	47.695	-0.080	-0.080	0.000	0.000	0.000	0.000
121	A	131	GLU	-1	-0.779	-0.845	45.603	-6.466	-6.466	0.000	0.000	0.000	0.000
122	A	132	VAL	0	-0.065	-0.026	40.817	0.065	0.065	0.000	0.000	0.000	0.000
123	A	133	ARG	1	0.812	0.899	42.488	6.879	6.879	0.000	0.000	0.000	0.000
124	A	134	THR	0	-0.061	-0.035	37.161	-0.154	-0.154	0.000	0.000	0.000	0.000
125	A	135	ALA	0	0.038	0.025	38.210	0.110	0.110	0.000	0.000	0.000	0.000
126	A	136	VAL	0	-0.003	-0.013	31.541	-0.170	-0.170	0.000	0.000	0.000	0.000
127	A	137	LEU	0	0.012	0.025	33.809	0.117	0.117	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.778	-0.864	27.321	-11.590	-11.590	0.000	0.000	0.000	0.000
129	A	139	ILE	0	-0.047	-0.008	30.257	0.278	0.278	0.000	0.000	0.000	0.000
130	A	140	SER	0	-0.002	-0.002	27.098	-0.606	-0.606	0.000	0.000	0.000	0.000
131	A	141	GLY	0	0.012	0.005	28.572	0.122	0.122	0.000	0.000	0.000	0.000
132	A	142	SER	0	-0.013	-0.011	30.014	0.141	0.141	0.000	0.000	0.000	0.000
133	A	143	GLU	-1	-0.840	-0.893	30.672	-9.615	-9.615	0.000	0.000	0.000	0.000
134	A	144	GLN	0	0.017	-0.009	32.281	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	145	ALA	0	0.021	0.025	32.006	0.230	0.230	0.000	0.000	0.000	0.000
136	A	146	ILE	0	0.028	0.000	34.001	-0.114	-0.114	0.000	0.000	0.000	0.000
137	A	147	VAL	0	-0.007	0.001	33.173	0.083	0.083	0.000	0.000	0.000	0.000
138	A	148	ALA	0	0.006	0.012	36.045	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.032	0.003	38.654	-0.104	-0.104	0.000	0.000	0.000	0.000
140	A	150	ILE	0	-0.055	-0.013	39.855	0.125	0.125	0.000	0.000	0.000	0.000
141	A	151	GLU	-1	-0.766	-0.873	37.257	-8.478	-8.478	0.000	0.000	0.000	0.000
142	A	152	GLY	0	-0.012	-0.017	40.952	0.144	0.144	0.000	0.000	0.000	0.000
143	A	153	LEU	0	0.029	0.028	42.876	0.133	0.133	0.000	0.000	0.000	0.000
144	A	154	THR	0	-0.041	-0.037	45.612	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	155	VAL	0	-0.056	-0.014	46.917	0.147	0.147	0.000	0.000	0.000	0.000
146	A	156	LEU	0	-0.006	-0.012	48.675	-0.099	-0.099	0.000	0.000	0.000	0.000
147	A	157	LYS	1	0.807	0.929	51.382	5.963	5.963	0.000	0.000	0.000	0.000
148	A	158	SER	0	0.016	-0.013	53.771	-0.077	-0.077	0.000	0.000	0.000	0.000
149	A	159	THR	0	0.048	0.007	56.515	0.036	0.036	0.000	0.000	0.000	0.000
150	A	160	GLY	0	-0.007	-0.002	55.755	-0.056	-0.056	0.000	0.000	0.000	0.000
151	A	161	SER	0	-0.040	-0.028	50.710	-0.147	-0.147	0.000	0.000	0.000	0.000
152	A	162	GLU	-1	-0.807	-0.872	52.201	-5.504	-5.504	0.000	0.000	0.000	0.000
153	A	163	PHE	0	-0.083	-0.058	44.519	-0.195	-0.195	0.000	0.000	0.000	0.000
154	A	164	HIS	0	-0.006	-0.016	50.470	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	165	GLY	0	0.020	0.015	49.915	-0.083	-0.083	0.000	0.000	0.000	0.000
156	A	166	PHE	0	-0.069	-0.016	45.549	-0.118	-0.118	0.000	0.000	0.000	0.000
157	A	167	PRO	0	-0.016	-0.010	43.079	0.092	0.092	0.000	0.000	0.000	0.000
158	A	168	ARG	1	0.880	0.916	45.537	6.213	6.213	0.000	0.000	0.000	0.000
159	A	169	ASP	-1	-0.826	-0.902	41.499	-7.332	-7.332	0.000	0.000	0.000	0.000
160	A	170	LYS	1	0.885	0.938	39.597	7.780	7.780	0.000	0.000	0.000	0.000
161	A	171	TYR	0	0.004	-0.001	39.345	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	172	THR	0	-0.022	-0.013	43.818	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	173	THR	0	0.003	-0.003	45.642	0.141	0.141	0.000	0.000	0.000	0.000
164	A	174	LEU	0	0.002	0.022	45.778	0.144	0.144	0.000	0.000	0.000	0.000
165	A	175	GLN	0	0.001	-0.001	48.539	0.088	0.088	0.000	0.000	0.000	0.000
166	A	176	GLU	-1	-0.868	-0.933	51.273	-5.994	-5.994	0.000	0.000	0.000	0.000
167	A	177	THR	0	-0.026	-0.023	52.383	0.128	0.128	0.000	0.000	0.000	0.000
168	A	178	THR	0	0.031	0.005	54.190	-0.075	-0.075	0.000	0.000	0.000	0.000
169	A	179	ASP	-1	-0.863	-0.901	56.353	-5.318	-5.318	0.000	0.000	0.000	0.000
170	A	180	ARG	1	0.858	0.941	47.139	6.297	6.297	0.000	0.000	0.000	0.000
171	A	181	ILE	0	0.034	0.033	51.108	0.001	0.001	0.000	0.000	0.000	0.000
172	A	182	LEU	0	-0.057	-0.015	46.475	-0.127	-0.127	0.000	0.000	0.000	0.000
173	A	183	ALA	0	0.026	0.003	48.050	0.081	0.081	0.000	0.000	0.000	0.000
174	A	184	THR	0	-0.020	-0.026	42.792	-0.178	-0.178	0.000	0.000	0.000	0.000
175	A	185	ASP	-1	-0.792	-0.873	41.489	-7.003	-7.003	0.000	0.000	0.000	0.000
176	A	186	VAL	0	0.014	-0.006	41.689	-0.173	-0.173	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.015	0.002	37.572	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	188	ALA	0	-0.019	-0.006	38.397	-0.138	-0.138	0.000	0.000	0.000	0.000
179	A	189	ARG	1	0.863	0.912	34.188	8.658	8.658	0.000	0.000	0.000	0.000
180	A	190	TRP	0	0.035	0.012	37.309	-0.099	-0.099	0.000	0.000	0.000	0.000
181	A	191	ARG	1	0.774	0.883	33.029	8.819	8.819	0.000	0.000	0.000	0.000
182	A	192	TYR	0	0.041	0.007	36.943	0.182	0.182	0.000	0.000	0.000	0.000
183	A	193	ASN	0	-0.083	-0.053	37.623	-0.169	-0.169	0.000	0.000	0.000	0.000
184	A	194	THR	0	0.014	0.010	39.420	-0.075	-0.075	0.000	0.000	0.000	0.000
185	A	195	VAL	0	-0.003	-0.014	39.065	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	196	GLU	-1	-0.996	-0.990	41.636	-6.674	-6.674	0.000	0.000	0.000	0.000
187	A	197	VAL	0	0.030	0.006	43.253	0.068	0.068	0.000	0.000	0.000	0.000
188	A	198	ASP	-1	-0.867	-0.917	46.277	-6.148	-6.148	0.000	0.000	0.000	0.000
189	A	199	PHE	0	0.013	-0.015	41.610	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	200	ASP	-1	-0.823	-0.895	46.190	-6.566	-6.566	0.000	0.000	0.000	0.000
191	A	201	ALA	0	-0.017	-0.004	48.908	0.033	0.033	0.000	0.000	0.000	0.000
192	A	202	VAL	0	0.006	-0.002	45.389	0.041	0.041	0.000	0.000	0.000	0.000
193	A	203	TYR	0	-0.034	-0.040	43.938	-0.093	-0.093	0.000	0.000	0.000	0.000
194	A	204	ALA	0	-0.022	-0.020	46.758	0.013	0.013	0.000	0.000	0.000	0.000
195	A	205	SER	0	-0.058	-0.035	49.660	0.107	0.107	0.000	0.000	0.000	0.000
196	A	206	VAL	0	0.033	0.013	43.841	0.039	0.039	0.000	0.000	0.000	0.000
197	A	207	ARG	1	0.859	0.905	47.300	6.198	6.198	0.000	0.000	0.000	0.000
198	A	208	GLY	0	-0.015	-0.007	48.129	0.046	0.046	0.000	0.000	0.000	0.000
199	A	209	LEU	0	-0.028	-0.014	48.513	0.067	0.067	0.000	0.000	0.000	0.000
200	A	210	LEU	0	-0.002	0.000	43.663	0.006	0.006	0.000	0.000	0.000	0.000
201	A	211	LEU	0	0.007	-0.004	47.686	0.025	0.025	0.000	0.000	0.000	0.000
202	A	212	LYS	1	0.838	0.906	50.547	5.614	5.614	0.000	0.000	0.000	0.000
203	A	213	ALA	0	0.032	0.025	48.858	0.070	0.070	0.000	0.000	0.000	0.000
204	A	214	PHE	0	0.022	0.008	47.648	0.023	0.023	0.000	0.000	0.000	0.000
205	A	215	ALA	0	-0.016	-0.009	50.060	0.059	0.059	0.000	0.000	0.000	0.000
206	A	216	GLU	-1	-0.870	-0.919	53.810	-5.443	-5.443	0.000	0.000	0.000	0.000
207	A	217	THR	0	-0.052	-0.029	49.914	0.053	0.053	0.000	0.000	0.000	0.000
208	A	218	HIS	0	-0.048	-0.042	52.978	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	219	SER	0	-0.052	-0.028	48.849	-0.076	-0.076	0.000	0.000	0.000	0.000
210	A	220	LEU	0	0.059	0.026	50.330	0.017	0.017	0.000	0.000	0.000	0.000
211	A	221	ALA	0	-0.001	-0.006	45.041	-0.097	-0.097	0.000	0.000	0.000	0.000
212	A	222	LEU	0	0.033	0.027	42.245	0.051	0.051	0.000	0.000	0.000	0.000
213	A	223	GLN	0	0.062	0.015	39.822	0.132	0.132	0.000	0.000	0.000	0.000
214	A	224	GLN	0	0.050	0.034	42.656	-0.061	-0.061	0.000	0.000	0.000	0.000
215	A	225	THR	0	-0.003	-0.003	45.957	0.082	0.082	0.000	0.000	0.000	0.000
216	A	226	MET	0	0.026	0.014	38.538	0.000	0.000	0.000	0.000	0.000	0.000
217	A	227	TYR	0	-0.029	-0.003	42.100	-0.036	-0.036	0.000	0.000	0.000	0.000
218	A	228	GLU	-1	-0.808	-0.888	43.831	-6.310	-6.310	0.000	0.000	0.000	0.000
219	A	229	MET	0	-0.062	-0.025	44.067	0.041	0.041	0.000	0.000	0.000	0.000
220	A	230	GLY	0	0.016	0.002	42.462	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	231	ARG	1	0.761	0.844	43.362	6.265	6.265	0.000	0.000	0.000	0.000
222	A	232	ALA	0	0.042	0.020	45.758	0.047	0.047	0.000	0.000	0.000	0.000
223	A	233	VAL	0	-0.003	0.011	43.458	0.077	0.077	0.000	0.000	0.000	0.000
224	A	234	ILE	0	-0.023	-0.008	40.860	0.031	0.031	0.000	0.000	0.000	0.000
225	A	235	GLU	-1	-0.879	-0.930	44.837	-6.258	-6.258	0.000	0.000	0.000	0.000
226	A	236	THR	0	-0.054	-0.030	48.513	0.150	0.150	0.000	0.000	0.000	0.000
227	A	237	HIS	0	0.010	0.018	45.786	0.135	0.135	0.000	0.000	0.000	0.000
228	A	238	PRO	0	-0.003	-0.003	45.249	-0.182	-0.182	0.000	0.000	0.000	0.000
229	A	239	GLU	-1	-0.830	-0.905	44.102	-6.760	-6.760	0.000	0.000	0.000	0.000
230	A	240	ILE	0	-0.050	-0.015	40.331	-0.221	-0.221	0.000	0.000	0.000	0.000
231	A	241	ASP	-1	-0.785	-0.879	37.352	-8.025	-8.025	0.000	0.000	0.000	0.000
232	A	242	GLU	-1	-0.805	-0.889	33.450	-9.199	-9.199	0.000	0.000	0.000	0.000
233	A	243	ILE	0	0.000	-0.002	38.098	0.016	0.016	0.000	0.000	0.000	0.000
234	A	244	LYS	1	0.816	0.914	29.833	9.891	9.891	0.000	0.000	0.000	0.000
235	A	245	MET	0	-0.052	-0.029	35.984	0.203	0.203	0.000	0.000	0.000	0.000
236	A	246	SER	0	-0.017	-0.042	34.409	-0.092	-0.092	0.000	0.000	0.000	0.000
237	A	247	LEU	0	0.017	0.000	36.760	0.167	0.167	0.000	0.000	0.000	0.000
238	A	248	PRO	0	-0.006	0.013	39.053	-0.034	-0.034	0.000	0.000	0.000	0.000
239	A	249	ASN	0	0.000	-0.004	40.237	0.299	0.299	0.000	0.000	0.000	0.000
240	A	250	LYS	1	0.851	0.909	42.949	6.923	6.923	0.000	0.000	0.000	0.000
241	A	251	HIS	0	0.007	0.007	43.199	0.031	0.031	0.000	0.000	0.000	0.000
242	A	252	HIS	0	0.001	-0.008	46.749	0.085	0.085	0.000	0.000	0.000	0.000
243	A	253	PHE	0	-0.004	-0.005	45.826	0.038	0.038	0.000	0.000	0.000	0.000
244	A	254	LEU	0	0.017	0.023	51.655	0.039	0.039	0.000	0.000	0.000	0.000
245	A	255	VAL	0	-0.038	-0.017	55.410	-0.045	-0.045	0.000	0.000	0.000	0.000
246	A	256	ASP	-1	-0.830	-0.914	56.994	-5.156	-5.156	0.000	0.000	0.000	0.000
247	A	257	LEU	0	-0.017	-0.011	59.055	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	258	GLN	0	0.027	0.029	62.444	0.116	0.116	0.000	0.000	0.000	0.000
249	A	259	PRO	0	-0.076	-0.040	60.632	0.088	0.088	0.000	0.000	0.000	0.000
250	A	260	PHE	0	-0.056	-0.027	60.675	0.030	0.030	0.000	0.000	0.000	0.000
251	A	261	GLY	0	-0.034	-0.008	66.226	0.072	0.072	0.000	0.000	0.000	0.000
252	A	262	GLN	0	-0.062	-0.035	65.710	0.029	0.029	0.000	0.000	0.000	0.000
253	A	263	ASP	-1	-0.887	-0.951	65.141	-4.772	-4.772	0.000	0.000	0.000	0.000
254	A	264	ASN	0	-0.008	-0.042	59.112	0.013	0.013	0.000	0.000	0.000	0.000
255	A	265	PRO	0	-0.004	0.022	62.037	-0.079	-0.079	0.000	0.000	0.000	0.000
256	A	266	ASN	0	-0.055	-0.038	59.306	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	267	GLU	-1	-0.922	-0.952	60.167	-4.875	-4.875	0.000	0.000	0.000	0.000
258	A	268	VAL	0	-0.030	-0.021	58.657	-0.067	-0.067	0.000	0.000	0.000	0.000
259	A	269	PHE	0	0.020	-0.005	53.836	-0.065	-0.065	0.000	0.000	0.000	0.000
260	A	270	TYR	0	-0.014	-0.006	47.763	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	271	ALA	0	-0.010	-0.001	49.371	-0.074	-0.074	0.000	0.000	0.000	0.000
262	A	272	ALA	0	-0.011	-0.003	45.582	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	273	ASP	-1	-0.929	-0.952	42.867	-6.974	-6.974	0.000	0.000	0.000	0.000
264	A	274	ARG	1	0.895	0.939	36.224	7.904	7.904	0.000	0.000	0.000	0.000
265	A	275	PRO	0	-0.014	-0.008	38.938	0.085	0.085	0.000	0.000	0.000	0.000
266	A	276	TYR	0	0.011	0.002	35.508	0.178	0.178	0.000	0.000	0.000	0.000
267	A	277	GLY	0	0.001	0.013	38.503	-0.210	-0.210	0.000	0.000	0.000	0.000
268	A	278	LEU	0	-0.018	-0.006	33.292	0.149	0.149	0.000	0.000	0.000	0.000
269	A	279	ILE	0	-0.048	-0.021	36.573	-0.078	-0.078	0.000	0.000	0.000	0.000
270	A	280	GLU	-1	-0.831	-0.891	32.148	-9.265	-9.265	0.000	0.000	0.000	0.000
271	A	281	ALA	0	-0.030	-0.020	35.272	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	282	THR	0	0.004	0.006	33.129	-0.092	-0.092	0.000	0.000	0.000	0.000
273	A	283	ILE	0	-0.029	-0.003	35.502	0.058	0.058	0.000	0.000	0.000	0.000
274	A	284	GLN	0	-0.039	-0.042	32.755	0.027	0.027	0.000	0.000	0.000	0.000
275	A	285	ARG	1	0.857	0.934	38.475	7.282	7.282	0.000	0.000	0.000	0.000
276	A	286	GLU	-1	-0.915	-0.956	39.240	-7.415	-7.415	0.000	0.000	0.000	0.000
277	A	287	GLY	0	-0.029	-0.015	37.891	0.077	0.077	0.000	0.000	0.000	0.000
278	A	288	SER	0	-0.069	-0.027	37.109	-0.174	-0.174	0.000	0.000	0.000	0.000
279	A	289	ARG	1	0.830	0.897	27.659	10.110	10.110	0.000	0.000	0.000	0.000
280	A	290	ALA	0	0.017	0.017	30.155	-0.023	-0.023	0.000	0.000	0.000	0.000
281	A	291	ASP	-1	-0.745	-0.853	26.791	-10.395	-10.395	0.000	0.000	0.000	0.000
282	A	292	HIS	0	-0.047	-0.039	28.254	-0.243	-0.243	0.000	0.000	0.000	0.000
283	A	293	PRO	0	0.005	-0.014	24.804	-0.078	-0.078	0.000	0.000	0.000	0.000
284	A	294	ILE	0	0.022	0.027	25.952	-0.262	-0.262	0.000	0.000	0.000	0.000
285	A	295	TRP	0	-0.036	-0.046	27.974	0.131	0.131	0.000	0.000	0.000	0.000
286	A	296	SER	0	-0.063	-0.026	22.392	-0.254	-0.254	0.000	0.000	0.000	0.000
287	A	297	ASN	-1	-0.830	-0.886	23.572	-12.319	-12.319	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:THR)