FMO DATABASE

FMODB ID: 64N6Z

Calculation Name: 1TE2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-phosphoglycolic acid | calcium ion

Ligand 3-letter code: PGA | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1TE2

Chain ID: A

ChEMBL ID:

UniProt ID: P77247

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	218
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2568041.466375
FMO2-HF: Nuclear repulsion	2483488.101581
FMO2-HF: Total energy	-84553.364794
FMO2-MP2: Total energy	-84797.406963

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:5:ARG)

Summations of interaction energy for fragment #1(A:5:ARG)

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.
-398.816	-390.997	29.499	-15.944	-21.373	-0.197

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.637 / q_NPA : 1.797

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	7	ILE	0	-0.033	-0.012	2.454	-14.648	-11.904	2.349	-1.360	-3.733	-0.013
4	A	8	LEU	0	0.005	-0.003	4.339	6.705	6.768	-0.001	-0.026	-0.037	0.000
162	A	166	LEU	0	-0.055	-0.036	2.433	-13.460	-12.476	1.137	-0.724	-1.397	-0.003
163	A	167	THR	0	-0.075	-0.042	1.794	-42.683	-44.597	13.098	-5.620	-5.564	-0.078
164	A	168	CYS	0	0.024	0.036	3.971	10.320	10.479	-0.001	-0.042	-0.116	0.000
165	A	169	VAL	0	-0.035	-0.014	4.138	-16.179	-15.803	0.001	-0.072	-0.305	0.000
178	A	182	LYS	1	0.809	0.899	3.621	72.398	72.600	0.000	-0.037	-0.165	0.000
181	A	185	ARG	1	0.893	0.947	3.992	61.641	62.323	-0.001	-0.338	-0.343	-0.001
182	A	186	MET	0	0.016	0.042	1.820	-50.825	-49.979	11.118	-6.551	-5.413	-0.092
183	A	187	ARG	1	0.796	0.900	2.863	69.335	72.429	1.773	-1.140	-3.726	-0.010
184	A	188	SER	0	-0.023	-0.009	4.082	8.613	8.845	0.026	0.023	-0.281	0.000
202	A	206	ASN	0	-0.088	-0.046	4.603	-8.173	-8.063	-0.001	-0.004	-0.104	0.000
218	A	222	GLY	-1	-0.894	-0.919	4.168	-86.707	-86.466	0.001	-0.053	-0.189	0.000
5	A	9	ALA	0	0.030	0.017	7.208	6.248	6.248	0.000	0.000	0.000	0.000
6	A	10	ALA	0	0.022	0.012	7.590	-6.985	-6.985	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.041	-0.021	9.089	3.931	3.931	0.000	0.000	0.000	0.000
8	A	12	PHE	0	0.029	0.005	11.771	-1.931	-1.931	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.779	-0.895	14.651	-30.978	-30.978	0.000	0.000	0.000	0.000
10	A	14	MET	0	-0.047	-0.031	16.208	0.623	0.623	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.733	-0.808	20.062	-23.832	-23.832	0.000	0.000	0.000	0.000
12	A	16	GLY	0	0.090	0.061	20.937	-0.733	-0.733	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.105	-0.034	16.301	-0.358	-0.358	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.049	-0.034	18.534	-0.066	-0.066	0.000	0.000	0.000	0.000
15	A	19	ILE	0	-0.002	-0.016	21.616	1.047	1.047	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.900	-0.942	24.739	-22.076	-22.076	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.038	-0.068	25.238	0.713	0.713	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.859	-0.919	24.040	-23.021	-23.021	0.000	0.000	0.000	0.000
19	A	23	PRO	0	0.038	0.015	27.251	0.754	0.754	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.074	-0.039	30.282	0.835	0.835	0.000	0.000	0.000	0.000
21	A	25	TRP	0	-0.008	-0.039	25.859	1.177	1.177	0.000	0.000	0.000	0.000
22	A	26	ASP	-1	-0.762	-0.846	30.428	-18.551	-18.551	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.840	0.915	32.276	15.912	15.912	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.003	-0.007	33.040	0.569	0.569	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.790	-0.868	31.361	-17.998	-17.998	0.000	0.000	0.000	0.000
26	A	30	LEU	0	-0.018	-0.006	34.594	0.510	0.510	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.793	-0.892	37.564	-14.869	-14.869	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.065	-0.025	37.157	0.492	0.492	0.000	0.000	0.000	0.000
29	A	33	MET	0	0.048	0.042	34.835	0.532	0.532	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.035	0.020	39.396	0.355	0.355	0.000	0.000	0.000	0.000
31	A	35	SER	0	-0.117	-0.061	42.215	0.362	0.362	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.030	-0.017	39.621	0.248	0.248	0.000	0.000	0.000	0.000
33	A	37	GLY	0	-0.028	-0.009	43.659	0.131	0.131	0.000	0.000	0.000	0.000
34	A	38	VAL	0	-0.037	-0.006	38.766	0.119	0.119	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.841	-0.903	42.246	-13.915	-13.915	0.000	0.000	0.000	0.000
36	A	40	ILE	0	0.029	-0.006	38.424	-0.316	-0.316	0.000	0.000	0.000	0.000
37	A	41	SER	0	-0.078	-0.060	38.795	-0.345	-0.345	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.805	0.875	39.154	14.253	14.253	0.000	0.000	0.000	0.000
39	A	43	ARG	1	0.776	0.853	31.352	18.030	18.030	0.000	0.000	0.000	0.000
40	A	44	ASN	0	-0.019	-0.012	33.655	-0.289	-0.289	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.816	-0.878	34.343	-15.219	-15.219	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.047	-0.006	30.431	-0.134	-0.134	0.000	0.000	0.000	0.000
43	A	47	PRO	0	-0.040	-0.019	26.312	0.058	0.058	0.000	0.000	0.000	0.000
44	A	48	ASP	-1	-0.851	-0.938	22.409	-24.396	-24.396	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.006	-0.016	24.457	-0.224	-0.224	0.000	0.000	0.000	0.000
46	A	50	LEU	0	0.059	0.045	20.729	-0.532	-0.532	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.042	0.020	19.428	-1.196	-1.196	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.092	-0.032	19.871	-0.843	-0.843	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.736	0.824	22.113	23.524	23.524	0.000	0.000	0.000	0.000
50	A	54	ILE	0	0.076	0.031	23.803	0.466	0.466	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.752	-0.858	26.261	-21.173	-21.173	0.000	0.000	0.000	0.000
52	A	56	MET	0	-0.015	-0.005	24.159	0.411	0.411	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.042	0.027	26.952	0.431	0.431	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.025	-0.007	29.342	0.747	0.747	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.840	-0.934	30.403	-17.708	-17.708	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.054	-0.028	27.300	0.539	0.539	0.000	0.000	0.000	0.000
57	A	61	TRP	0	0.008	-0.019	31.756	0.679	0.679	0.000	0.000	0.000	0.000
58	A	62	TYR	0	-0.015	-0.004	34.900	0.445	0.445	0.000	0.000	0.000	0.000
59	A	63	ALA	0	-0.050	-0.024	34.368	0.379	0.379	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.782	0.898	31.536	17.778	17.778	0.000	0.000	0.000	0.000
61	A	65	GLN	0	-0.055	-0.031	38.156	0.785	0.785	0.000	0.000	0.000	0.000
62	A	66	PRO	0	-0.004	0.015	40.212	-0.117	-0.117	0.000	0.000	0.000	0.000
63	A	67	TRP	0	0.017	0.015	36.105	0.245	0.245	0.000	0.000	0.000	0.000
64	A	68	ASN	0	-0.039	-0.038	43.009	-0.124	-0.124	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.019	0.007	44.969	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	70	PRO	0	-0.017	-0.009	41.190	-0.046	-0.046	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.005	-0.031	39.005	-0.296	-0.296	0.000	0.000	0.000	0.000
68	A	72	ARG	1	0.877	0.923	34.051	16.486	16.486	0.000	0.000	0.000	0.000
69	A	73	GLN	0	0.004	0.003	30.930	-0.379	-0.379	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.828	-0.884	34.943	-14.748	-14.748	0.000	0.000	0.000	0.000
71	A	75	VAL	0	-0.037	-0.015	35.455	0.021	0.021	0.000	0.000	0.000	0.000
72	A	76	VAL	0	0.012	0.013	30.344	-0.183	-0.183	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.845	-0.923	32.440	-18.461	-18.461	0.000	0.000	0.000	0.000
74	A	78	ARG	1	0.851	0.924	34.369	14.698	14.698	0.000	0.000	0.000	0.000
75	A	79	VAL	0	0.000	-0.004	31.671	0.105	0.105	0.000	0.000	0.000	0.000
76	A	80	ILE	0	0.044	0.018	29.347	-0.296	-0.296	0.000	0.000	0.000	0.000
77	A	81	ALA	0	-0.018	-0.005	31.880	-0.134	-0.134	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.822	0.926	34.989	15.784	15.784	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.077	0.030	30.430	0.123	0.123	0.000	0.000	0.000	0.000
80	A	84	ILE	0	-0.017	-0.015	30.164	-0.224	-0.224	0.000	0.000	0.000	0.000
81	A	85	SER	0	-0.039	-0.030	32.126	0.095	0.095	0.000	0.000	0.000	0.000
82	A	86	LEU	0	-0.008	0.002	33.890	0.199	0.199	0.000	0.000	0.000	0.000
83	A	87	VAL	0	0.026	0.027	28.679	-0.072	-0.072	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.874	-0.933	31.902	-17.679	-17.679	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-1.020	-1.002	34.258	-15.513	-15.513	0.000	0.000	0.000	0.000
86	A	90	THR	0	-0.039	-0.051	33.536	0.004	0.004	0.000	0.000	0.000	0.000
87	A	91	ARG	1	0.834	0.923	31.853	18.581	18.581	0.000	0.000	0.000	0.000
88	A	92	PRO	0	0.016	0.024	28.896	-0.239	-0.239	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.028	-0.017	24.412	-0.796	-0.796	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.015	0.016	23.235	0.616	0.616	0.000	0.000	0.000	0.000
91	A	95	PRO	0	-0.012	-0.026	24.489	-0.302	-0.302	0.000	0.000	0.000	0.000
92	A	96	GLY	0	0.047	0.019	21.604	-0.934	-0.934	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.007	0.015	20.291	-1.491	-1.491	0.000	0.000	0.000	0.000
94	A	98	ARG	1	0.858	0.920	20.294	21.723	21.723	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.882	-0.952	21.104	-25.685	-25.685	0.000	0.000	0.000	0.000
96	A	100	ALA	0	0.020	0.016	16.380	-1.209	-1.209	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.028	0.013	16.170	-2.083	-2.083	0.000	0.000	0.000	0.000
98	A	102	ALA	0	-0.004	0.000	17.288	-0.890	-0.890	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.016	-0.007	14.361	-0.815	-0.815	0.000	0.000	0.000	0.000
100	A	104	CYS	0	-0.058	-0.039	12.855	-2.969	-2.969	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.859	0.944	13.397	30.814	30.814	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.931	-0.964	15.980	-29.711	-29.711	0.000	0.000	0.000	0.000
103	A	107	GLN	0	-0.129	-0.062	11.107	-2.276	-2.276	0.000	0.000	0.000	0.000
104	A	108	GLY	0	-0.022	-0.008	11.344	-3.385	-3.385	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.082	-0.031	8.198	-2.139	-2.139	0.000	0.000	0.000	0.000
106	A	110	LEU	0	0.000	0.004	11.708	3.252	3.252	0.000	0.000	0.000	0.000
107	A	111	VAL	0	-0.002	-0.008	12.098	-3.266	-3.266	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.006	0.002	13.412	1.953	1.953	0.000	0.000	0.000	0.000
109	A	113	LEU	0	0.005	-0.001	14.645	-0.259	-0.259	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.014	0.005	13.495	0.370	0.370	0.000	0.000	0.000	0.000
111	A	115	SER	0	0.033	0.028	15.521	-0.290	-0.290	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.028	-0.003	18.400	0.174	0.174	0.000	0.000	0.000	0.000
113	A	117	SER	0	0.001	-0.018	20.647	1.274	1.274	0.000	0.000	0.000	0.000
114	A	118	PRO	0	0.037	0.040	23.025	-0.815	-0.815	0.000	0.000	0.000	0.000
115	A	119	LEU	0	0.004	0.004	22.393	-0.122	-0.122	0.000	0.000	0.000	0.000
116	A	120	HIS	0	0.004	-0.002	24.890	-0.232	-0.232	0.000	0.000	0.000	0.000
117	A	121	MET	0	0.022	0.023	26.345	0.416	0.416	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.005	-0.006	20.306	-0.169	-0.169	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.804	-0.877	24.139	-23.796	-23.796	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.826	0.919	26.305	18.251	18.251	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.002	-0.005	24.820	0.428	0.428	0.000	0.000	0.000	0.000
122	A	126	LEU	0	0.031	0.013	20.949	0.130	0.130	0.000	0.000	0.000	0.000
123	A	127	THR	0	-0.035	-0.030	25.219	0.179	0.179	0.000	0.000	0.000	0.000
124	A	128	MET	0	-0.051	-0.003	28.636	0.505	0.505	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.017	0.013	26.594	0.572	0.572	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.896	-0.934	27.606	-20.184	-20.184	0.000	0.000	0.000	0.000
127	A	131	LEU	0	0.016	0.001	22.313	-0.566	-0.566	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.776	0.855	22.183	24.126	24.126	0.000	0.000	0.000	0.000
129	A	133	ASP	-1	-0.869	-0.927	23.577	-24.578	-24.578	0.000	0.000	0.000	0.000
130	A	134	SER	0	-0.046	-0.025	20.372	-0.767	-0.767	0.000	0.000	0.000	0.000
131	A	135	PHE	0	-0.018	-0.019	17.125	-1.864	-1.864	0.000	0.000	0.000	0.000
132	A	136	ASP	-1	-0.806	-0.891	16.401	-32.287	-32.287	0.000	0.000	0.000	0.000
133	A	137	ALA	0	-0.032	-0.022	16.121	0.959	0.959	0.000	0.000	0.000	0.000
134	A	138	LEU	0	0.003	0.004	17.251	-1.028	-1.028	0.000	0.000	0.000	0.000
135	A	139	ALA	0	-0.061	-0.031	16.009	0.673	0.673	0.000	0.000	0.000	0.000
136	A	140	SER	0	-0.003	-0.029	18.092	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.024	-0.010	18.550	0.080	0.080	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.904	-0.946	20.279	-20.702	-20.702	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.932	0.958	23.555	22.443	22.443	0.000	0.000	0.000	0.000
140	A	144	LEU	0	-0.006	0.024	17.933	0.258	0.258	0.000	0.000	0.000	0.000
141	A	145	PRO	0	-0.019	-0.009	21.244	0.422	0.422	0.000	0.000	0.000	0.000
142	A	146	TYR	0	-0.002	0.001	19.336	0.637	0.637	0.000	0.000	0.000	0.000
143	A	147	SER	0	0.043	0.025	18.730	-1.252	-1.252	0.000	0.000	0.000	0.000
144	A	148	LYS	1	0.787	0.888	14.500	34.345	34.345	0.000	0.000	0.000	0.000
145	A	149	PRO	0	0.035	0.018	15.230	1.440	1.440	0.000	0.000	0.000	0.000
146	A	150	HIS	0	-0.022	-0.018	14.246	-2.755	-2.755	0.000	0.000	0.000	0.000
147	A	151	PRO	0	0.026	-0.001	10.685	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	152	GLN	0	-0.073	-0.039	12.071	-1.638	-1.638	0.000	0.000	0.000	0.000
149	A	153	VAL	0	0.033	0.016	14.089	-0.884	-0.884	0.000	0.000	0.000	0.000
150	A	154	TYR	0	-0.005	-0.053	9.288	-1.260	-1.260	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.046	-0.019	8.865	-2.713	-2.713	0.000	0.000	0.000	0.000
152	A	156	ASP	-1	-0.841	-0.917	11.210	-32.155	-32.155	0.000	0.000	0.000	0.000
153	A	157	CYS	0	-0.078	-0.040	12.300	0.436	0.436	0.000	0.000	0.000	0.000
154	A	158	ALA	0	0.037	0.014	9.038	0.219	0.219	0.000	0.000	0.000	0.000
155	A	159	ALA	0	-0.003	0.000	10.861	0.749	0.749	0.000	0.000	0.000	0.000
156	A	160	LYS	1	0.862	0.929	13.706	30.836	30.836	0.000	0.000	0.000	0.000
157	A	161	LEU	0	0.000	0.007	11.445	1.362	1.362	0.000	0.000	0.000	0.000
158	A	162	GLY	0	-0.017	0.008	14.170	-0.051	-0.051	0.000	0.000	0.000	0.000
159	A	163	VAL	0	-0.042	-0.024	9.020	-0.801	-0.801	0.000	0.000	0.000	0.000
160	A	164	ASP	-1	-0.824	-0.910	6.602	-66.845	-66.845	0.000	0.000	0.000	0.000
161	A	165	PRO	0	0.060	0.025	5.937	-5.767	-5.767	0.000	0.000	0.000	0.000
166	A	170	ALA	0	0.002	0.003	6.285	6.118	6.118	0.000	0.000	0.000	0.000
167	A	171	LEU	0	-0.021	-0.005	9.204	-1.328	-1.328	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.725	-0.840	11.987	-35.375	-35.375	0.000	0.000	0.000	0.000
169	A	173	ASP	-1	-0.742	-0.882	14.343	-29.404	-29.404	0.000	0.000	0.000	0.000
170	A	174	SER	0	0.062	0.045	16.384	0.820	0.820	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.008	-0.019	14.942	-2.267	-2.267	0.000	0.000	0.000	0.000
172	A	176	ASN	0	0.007	-0.012	14.363	-2.319	-2.319	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.060	0.014	14.250	-1.199	-1.199	0.000	0.000	0.000	0.000
174	A	178	MET	0	-0.039	0.020	10.118	-3.295	-3.295	0.000	0.000	0.000	0.000
175	A	179	ILE	0	-0.010	-0.003	9.613	-4.544	-4.544	0.000	0.000	0.000	0.000
176	A	180	ALA	0	-0.001	0.020	10.351	-2.363	-2.363	0.000	0.000	0.000	0.000
177	A	181	SER	0	-0.019	-0.023	7.735	-3.714	-3.714	0.000	0.000	0.000	0.000
179	A	183	ALA	0	-0.018	-0.008	6.562	-3.614	-3.614	0.000	0.000	0.000	0.000
180	A	184	ALA	0	-0.009	-0.002	7.312	0.523	0.523	0.000	0.000	0.000	0.000
185	A	189	ILE	0	0.054	0.020	7.444	-0.806	-0.806	0.000	0.000	0.000	0.000
186	A	190	VAL	0	-0.034	-0.017	10.884	1.369	1.369	0.000	0.000	0.000	0.000
187	A	191	VAL	0	0.008	-0.004	13.865	0.156	0.156	0.000	0.000	0.000	0.000
188	A	192	PRO	0	-0.074	-0.033	17.191	0.913	0.913	0.000	0.000	0.000	0.000
189	A	193	ALA	0	0.110	0.072	19.198	0.936	0.936	0.000	0.000	0.000	0.000
190	A	194	PRO	0	0.006	-0.018	22.325	-0.053	-0.053	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.950	-0.968	25.038	-21.547	-21.547	0.000	0.000	0.000	0.000
192	A	196	ALA	0	0.002	0.009	20.395	0.065	0.065	0.000	0.000	0.000	0.000
193	A	197	GLN	0	0.013	0.005	21.223	-0.888	-0.888	0.000	0.000	0.000	0.000
194	A	198	ASN	0	-0.109	-0.066	21.988	0.021	0.021	0.000	0.000	0.000	0.000
195	A	199	ASP	-1	-0.745	-0.833	19.285	-27.982	-27.982	0.000	0.000	0.000	0.000
196	A	200	PRO	0	-0.026	-0.022	18.754	-1.367	-1.367	0.000	0.000	0.000	0.000
197	A	201	ARG	1	0.855	0.900	15.989	26.106	26.106	0.000	0.000	0.000	0.000
198	A	202	PHE	0	0.018	-0.007	13.810	-2.629	-2.629	0.000	0.000	0.000	0.000
199	A	203	VAL	0	-0.056	-0.014	12.804	-2.174	-2.174	0.000	0.000	0.000	0.000
200	A	204	LEU	0	-0.033	-0.012	8.638	-2.112	-2.112	0.000	0.000	0.000	0.000
201	A	205	ALA	0	0.020	0.010	8.065	-6.023	-6.023	0.000	0.000	0.000	0.000
203	A	207	VAL	0	0.021	0.022	7.801	0.511	0.511	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.942	0.973	11.262	31.214	31.214	0.000	0.000	0.000	0.000
205	A	209	LEU	0	-0.033	0.003	14.282	0.554	0.554	0.000	0.000	0.000	0.000
206	A	210	SER	0	-0.094	-0.084	17.092	0.825	0.825	0.000	0.000	0.000	0.000
207	A	211	SER	0	0.023	0.007	19.711	0.903	0.903	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.058	0.026	16.199	-1.389	-1.389	0.000	0.000	0.000	0.000
209	A	213	THR	0	-0.044	-0.032	18.519	-0.470	-0.470	0.000	0.000	0.000	0.000
210	A	214	GLU	-1	-0.812	-0.872	18.076	-29.052	-29.052	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.046	-0.005	12.060	-1.443	-1.443	0.000	0.000	0.000	0.000
212	A	216	THR	0	-0.016	-0.039	13.260	0.255	0.255	0.000	0.000	0.000	0.000
213	A	217	ALA	0	0.055	0.013	11.821	-2.358	-2.358	0.000	0.000	0.000	0.000
214	A	218	LYS	1	0.803	0.887	7.681	55.590	55.590	0.000	0.000	0.000	0.000
215	A	219	ASP	-1	-0.801	-0.876	8.392	-48.715	-48.715	0.000	0.000	0.000	0.000
216	A	220	LEU	0	0.044	0.024	7.811	-6.401	-6.401	0.000	0.000	0.000	0.000
217	A	221	LEU	0	0.000	-0.013	5.554	-8.295	-8.295	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:5:ARG)