FMO DATABASE

FMODB ID: J4YZ9

Calculation Name: 3TGO-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | glycerol | chloride ion | potassium ion

Ligand 3-letter code: PO4 | GOL | CL | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3TGO

Chain ID: A

ChEMBL ID:

UniProt ID: P0A903

Base Structure: X-ray

Registration Date: 2025-09-02

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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2409571.236156
FMO2-HF: Nuclear repulsion	2322063.69157
FMO2-HF: Total energy	-87507.544586
FMO2-MP2: Total energy	-87762.843191

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:26:GLU)

Summations of interaction energy for fragment #1(A:26:GLU)

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.
3.902	6.555	0.178	-1.022	-1.809	-0.004

Interaction energy analysis for fragmet #1(A:26:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.114 / q_NPA : -0.065

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	28	PRO	0	0.053	0.032	3.046	5.362	7.705	0.181	-0.986	-1.539	-0.004
4	A	29	ASP	-1	-0.896	-0.943	4.743	2.558	2.673	-0.001	-0.003	-0.110	0.000
28	A	53	THR	0	-0.069	-0.048	3.912	-1.270	-1.181	-0.001	-0.026	-0.063	0.000
36	A	61	ARG	1	0.811	0.898	4.291	-0.234	-0.128	-0.001	-0.007	-0.097	0.000
5	A	30	ASN	0	-0.038	-0.007	7.302	-0.361	-0.361	0.000	0.000	0.000	0.000
6	A	31	PRO	0	0.042	0.009	10.207	-0.117	-0.117	0.000	0.000	0.000	0.000
7	A	32	PRO	0	0.021	0.008	13.040	-0.488	-0.488	0.000	0.000	0.000	0.000
8	A	33	ASN	0	0.048	0.024	14.214	-0.478	-0.478	0.000	0.000	0.000	0.000
9	A	34	GLU	-1	-0.850	-0.911	13.159	-0.493	-0.493	0.000	0.000	0.000	0.000
10	A	35	ILE	0	-0.005	0.019	8.901	-0.555	-0.555	0.000	0.000	0.000	0.000
11	A	36	TYR	0	-0.041	-0.048	11.952	-0.585	-0.585	0.000	0.000	0.000	0.000
12	A	37	ALA	0	0.020	0.012	15.055	-0.126	-0.126	0.000	0.000	0.000	0.000
13	A	38	THR	0	-0.041	-0.032	10.396	-0.129	-0.129	0.000	0.000	0.000	0.000
14	A	39	ALA	0	-0.033	-0.026	12.210	-0.440	-0.440	0.000	0.000	0.000	0.000
15	A	40	GLN	0	-0.010	-0.001	13.044	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	41	GLN	0	0.003	0.005	15.517	0.223	0.223	0.000	0.000	0.000	0.000
17	A	42	LYS	1	0.895	0.952	10.813	5.609	5.609	0.000	0.000	0.000	0.000
18	A	43	LEU	0	-0.035	-0.019	14.094	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	44	GLN	0	-0.063	-0.036	16.347	0.304	0.304	0.000	0.000	0.000	0.000
20	A	45	ASP	-1	-0.936	-0.962	16.079	-3.095	-3.095	0.000	0.000	0.000	0.000
21	A	46	GLY	0	-0.011	-0.005	18.102	0.035	0.035	0.000	0.000	0.000	0.000
22	A	47	ASN	0	-0.048	-0.019	12.202	-0.895	-0.895	0.000	0.000	0.000	0.000
23	A	48	TRP	0	0.055	0.020	12.490	-0.865	-0.865	0.000	0.000	0.000	0.000
24	A	49	ARG	1	0.919	0.949	8.159	6.861	6.861	0.000	0.000	0.000	0.000
25	A	50	GLN	0	0.028	0.021	7.949	-1.568	-1.568	0.000	0.000	0.000	0.000
26	A	51	ALA	0	0.032	0.019	8.849	-0.752	-0.752	0.000	0.000	0.000	0.000
27	A	52	ILE	0	0.012	0.005	9.701	-0.114	-0.114	0.000	0.000	0.000	0.000
29	A	54	GLN	0	-0.001	-0.004	6.805	-0.258	-0.258	0.000	0.000	0.000	0.000
30	A	55	LEU	0	0.007	0.000	8.567	1.063	1.063	0.000	0.000	0.000	0.000
31	A	56	GLU	-1	-0.837	-0.897	8.088	-4.369	-4.369	0.000	0.000	0.000	0.000
32	A	57	ALA	0	-0.024	-0.004	5.787	1.098	1.098	0.000	0.000	0.000	0.000
33	A	58	LEU	0	-0.029	-0.005	7.777	1.602	1.602	0.000	0.000	0.000	0.000
34	A	59	ASP	-1	-0.896	-0.960	11.261	-1.150	-1.150	0.000	0.000	0.000	0.000
35	A	60	ASN	0	-0.077	-0.058	9.646	1.027	1.027	0.000	0.000	0.000	0.000
37	A	62	TYR	0	-0.039	-0.017	11.167	0.596	0.596	0.000	0.000	0.000	0.000
38	A	63	PRO	0	0.075	0.045	14.795	-0.154	-0.154	0.000	0.000	0.000	0.000
39	A	64	PHE	0	-0.061	-0.041	17.355	-0.073	-0.073	0.000	0.000	0.000	0.000
40	A	65	GLY	0	0.025	0.022	18.524	0.098	0.098	0.000	0.000	0.000	0.000
41	A	66	PRO	0	-0.041	-0.031	19.427	-0.065	-0.065	0.000	0.000	0.000	0.000
42	A	67	TYR	0	-0.028	-0.030	17.148	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	68	SER	0	0.040	0.033	18.242	-0.211	-0.211	0.000	0.000	0.000	0.000
44	A	69	GLN	0	0.039	0.012	19.067	-0.218	-0.218	0.000	0.000	0.000	0.000
45	A	70	GLN	0	0.059	0.015	20.702	-0.092	-0.092	0.000	0.000	0.000	0.000
46	A	71	VAL	0	0.023	0.024	14.342	-0.205	-0.205	0.000	0.000	0.000	0.000
47	A	72	GLN	0	0.020	0.004	16.758	-0.205	-0.205	0.000	0.000	0.000	0.000
48	A	73	LEU	0	-0.041	-0.018	18.524	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	74	ASP	-1	-0.784	-0.882	16.893	-2.365	-2.365	0.000	0.000	0.000	0.000
50	A	75	LEU	0	-0.016	-0.004	12.412	-0.272	-0.272	0.000	0.000	0.000	0.000
51	A	76	ILE	0	-0.041	-0.010	16.238	-0.090	-0.090	0.000	0.000	0.000	0.000
52	A	77	TYR	0	-0.020	-0.007	19.488	0.041	0.041	0.000	0.000	0.000	0.000
53	A	78	ALA	0	0.032	0.006	14.816	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	79	TYR	0	-0.046	-0.069	12.690	0.142	0.142	0.000	0.000	0.000	0.000
55	A	80	TYR	0	-0.031	-0.017	16.850	0.067	0.067	0.000	0.000	0.000	0.000
56	A	81	LYS	1	0.880	0.949	18.663	2.208	2.208	0.000	0.000	0.000	0.000
57	A	82	ASN	0	-0.056	-0.043	13.988	-0.214	-0.214	0.000	0.000	0.000	0.000
58	A	83	ALA	0	0.003	0.017	17.086	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	84	ASP	-1	-0.758	-0.836	13.773	-4.620	-4.620	0.000	0.000	0.000	0.000
60	A	85	LEU	0	-0.016	-0.016	17.489	0.094	0.094	0.000	0.000	0.000	0.000
61	A	86	PRO	0	0.011	-0.018	19.599	0.117	0.117	0.000	0.000	0.000	0.000
62	A	87	LEU	0	0.005	0.009	13.879	0.192	0.192	0.000	0.000	0.000	0.000
63	A	88	ALA	0	0.046	0.029	17.961	0.081	0.081	0.000	0.000	0.000	0.000
64	A	89	GLN	0	0.019	0.007	20.025	0.250	0.250	0.000	0.000	0.000	0.000
65	A	90	ALA	0	-0.002	0.013	18.769	0.150	0.150	0.000	0.000	0.000	0.000
66	A	91	ALA	0	0.042	0.014	17.811	0.166	0.166	0.000	0.000	0.000	0.000
67	A	92	ILE	0	0.013	0.003	19.746	0.182	0.182	0.000	0.000	0.000	0.000
68	A	93	ASP	-1	-0.835	-0.916	23.448	-1.007	-1.007	0.000	0.000	0.000	0.000
69	A	94	ARG	1	0.859	0.936	19.714	1.317	1.317	0.000	0.000	0.000	0.000
70	A	95	PHE	0	0.043	0.028	22.257	0.148	0.148	0.000	0.000	0.000	0.000
71	A	96	ILE	0	0.015	-0.009	24.008	0.113	0.113	0.000	0.000	0.000	0.000
72	A	97	ARG	1	0.869	0.945	25.921	0.633	0.633	0.000	0.000	0.000	0.000
73	A	98	LEU	0	-0.002	-0.008	22.481	0.099	0.099	0.000	0.000	0.000	0.000
74	A	99	ASN	0	-0.021	0.008	23.898	0.120	0.120	0.000	0.000	0.000	0.000
75	A	100	PRO	0	0.015	0.005	28.132	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	101	THR	0	-0.021	-0.015	31.415	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	102	HIS	0	0.000	0.007	26.787	0.007	0.007	0.000	0.000	0.000	0.000
78	A	103	PRO	0	0.007	-0.010	30.492	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	104	ASN	0	0.018	0.024	27.205	0.036	0.036	0.000	0.000	0.000	0.000
80	A	105	ILE	0	-0.001	-0.004	28.867	-0.093	-0.093	0.000	0.000	0.000	0.000
81	A	106	ASP	-1	-0.782	-0.863	30.340	-0.901	-0.901	0.000	0.000	0.000	0.000
82	A	107	TYR	0	0.013	-0.004	23.980	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	108	VAL	0	0.000	0.005	25.057	-0.080	-0.080	0.000	0.000	0.000	0.000
84	A	109	MET	0	-0.019	-0.010	27.237	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	110	TYR	0	-0.064	-0.058	29.297	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	111	MET	0	0.018	0.010	23.121	0.001	0.001	0.000	0.000	0.000	0.000
87	A	112	ARG	1	0.772	0.908	26.151	1.094	1.094	0.000	0.000	0.000	0.000
88	A	113	GLY	0	0.048	0.013	27.522	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	114	LEU	0	-0.006	-0.012	27.380	0.009	0.009	0.000	0.000	0.000	0.000
90	A	115	THR	0	-0.045	-0.031	23.585	-0.106	-0.106	0.000	0.000	0.000	0.000
91	A	116	ASN	0	-0.025	-0.016	25.919	-0.060	-0.060	0.000	0.000	0.000	0.000
92	A	117	MET	0	0.014	0.026	28.688	0.035	0.035	0.000	0.000	0.000	0.000
93	A	118	ALA	0	0.009	0.014	25.925	0.025	0.025	0.000	0.000	0.000	0.000
94	A	119	LEU	0	0.020	0.008	24.065	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	120	ASP	-1	-0.853	-0.924	27.602	-0.892	-0.892	0.000	0.000	0.000	0.000
96	A	121	ASP	-1	-0.858	-0.928	30.378	-1.052	-1.052	0.000	0.000	0.000	0.000
97	A	122	SER	0	-0.051	-0.034	26.875	0.013	0.013	0.000	0.000	0.000	0.000
98	A	123	ALA	0	-0.002	0.005	28.825	0.010	0.010	0.000	0.000	0.000	0.000
99	A	124	LEU	0	-0.036	-0.021	30.810	0.051	0.051	0.000	0.000	0.000	0.000
100	A	125	GLN	0	-0.038	-0.024	29.010	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	126	GLY	0	-0.015	-0.006	30.505	0.016	0.016	0.000	0.000	0.000	0.000
102	A	127	PHE	0	-0.006	0.003	31.154	0.018	0.018	0.000	0.000	0.000	0.000
103	A	128	PHE	0	0.005	0.006	34.581	0.069	0.069	0.000	0.000	0.000	0.000
104	A	129	GLY	0	-0.022	-0.012	36.580	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	130	VAL	0	-0.080	-0.043	36.719	0.041	0.041	0.000	0.000	0.000	0.000
106	A	131	ASP	-1	-0.793	-0.881	37.938	-0.801	-0.801	0.000	0.000	0.000	0.000
107	A	132	ARG	1	0.820	0.893	39.467	0.584	0.584	0.000	0.000	0.000	0.000
108	A	133	SER	0	0.030	0.021	40.906	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	134	ASP	-1	-0.833	-0.911	43.146	-0.545	-0.545	0.000	0.000	0.000	0.000
110	A	135	ARG	1	0.866	0.925	35.116	0.849	0.849	0.000	0.000	0.000	0.000
111	A	136	ASP	-1	-0.796	-0.882	37.899	-0.675	-0.675	0.000	0.000	0.000	0.000
112	A	137	PRO	0	-0.018	0.016	35.738	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	138	GLN	0	0.000	-0.029	30.787	0.048	0.048	0.000	0.000	0.000	0.000
114	A	139	HIS	0	-0.038	-0.011	29.098	0.008	0.008	0.000	0.000	0.000	0.000
115	A	140	ALA	0	0.050	0.027	32.179	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	141	ARG	1	0.848	0.900	34.997	0.665	0.665	0.000	0.000	0.000	0.000
117	A	142	ALA	0	-0.024	-0.007	31.486	0.028	0.028	0.000	0.000	0.000	0.000
118	A	143	ALA	0	0.046	0.011	31.988	0.009	0.009	0.000	0.000	0.000	0.000
119	A	144	PHE	0	0.004	0.008	33.035	0.019	0.019	0.000	0.000	0.000	0.000
120	A	145	SER	0	-0.010	0.006	34.801	0.038	0.038	0.000	0.000	0.000	0.000
121	A	146	ASP	-1	-0.835	-0.928	30.652	-0.955	-0.955	0.000	0.000	0.000	0.000
122	A	147	PHE	0	0.028	-0.005	31.755	0.014	0.014	0.000	0.000	0.000	0.000
123	A	148	SER	0	-0.040	-0.028	35.277	0.048	0.048	0.000	0.000	0.000	0.000
124	A	149	LYS	1	0.837	0.925	32.790	0.825	0.825	0.000	0.000	0.000	0.000
125	A	150	LEU	0	0.006	0.016	33.102	0.028	0.028	0.000	0.000	0.000	0.000
126	A	151	VAL	0	-0.005	-0.006	35.894	0.029	0.029	0.000	0.000	0.000	0.000
127	A	152	ARG	1	0.905	0.957	39.368	0.570	0.570	0.000	0.000	0.000	0.000
128	A	153	GLY	0	-0.005	0.010	38.501	0.031	0.031	0.000	0.000	0.000	0.000
129	A	154	TYR	0	0.009	-0.008	34.818	0.022	0.022	0.000	0.000	0.000	0.000
130	A	155	PRO	0	0.040	0.032	38.788	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	156	ASN	0	-0.026	-0.028	41.300	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	157	SER	0	-0.035	-0.035	34.781	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	158	GLN	0	0.004	-0.001	32.453	0.029	0.029	0.000	0.000	0.000	0.000
134	A	159	TYR	0	0.026	0.005	30.523	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	160	THR	0	0.003	0.003	34.911	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	161	THR	0	0.019	0.018	38.015	0.020	0.020	0.000	0.000	0.000	0.000
137	A	162	ASP	-1	-0.793	-0.852	34.167	-0.966	-0.966	0.000	0.000	0.000	0.000
138	A	163	ALA	0	0.040	0.015	35.200	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	164	THR	0	-0.008	-0.020	36.564	0.023	0.023	0.000	0.000	0.000	0.000
140	A	165	LYS	1	0.915	0.957	39.084	0.649	0.649	0.000	0.000	0.000	0.000
141	A	166	ARG	1	0.861	0.898	32.310	1.062	1.062	0.000	0.000	0.000	0.000
142	A	167	LEU	0	-0.011	0.001	37.720	0.008	0.008	0.000	0.000	0.000	0.000
143	A	168	VAL	0	-0.003	0.000	39.733	0.019	0.019	0.000	0.000	0.000	0.000
144	A	169	PHE	0	0.009	0.005	36.484	0.016	0.016	0.000	0.000	0.000	0.000
145	A	170	LEU	0	-0.019	-0.011	34.969	0.001	0.001	0.000	0.000	0.000	0.000
146	A	171	LYS	1	0.838	0.910	39.148	0.508	0.508	0.000	0.000	0.000	0.000
147	A	172	ASP	-1	-0.820	-0.892	42.607	-0.573	-0.573	0.000	0.000	0.000	0.000
148	A	173	ARG	1	0.864	0.923	34.954	0.899	0.899	0.000	0.000	0.000	0.000
149	A	174	LEU	0	-0.052	-0.030	38.463	0.010	0.010	0.000	0.000	0.000	0.000
150	A	175	ALA	0	0.041	0.023	41.922	0.017	0.017	0.000	0.000	0.000	0.000
151	A	176	LYS	1	0.857	0.903	43.792	0.603	0.603	0.000	0.000	0.000	0.000
152	A	177	TYR	0	0.001	0.030	41.680	0.015	0.015	0.000	0.000	0.000	0.000
153	A	178	GLU	-1	-0.808	-0.880	43.825	-0.474	-0.474	0.000	0.000	0.000	0.000
154	A	179	TYR	0	-0.060	-0.054	46.661	0.023	0.023	0.000	0.000	0.000	0.000
155	A	180	SER	0	0.022	-0.005	45.609	0.017	0.017	0.000	0.000	0.000	0.000
156	A	181	VAL	0	-0.033	-0.010	45.417	0.014	0.014	0.000	0.000	0.000	0.000
157	A	182	ALA	0	-0.008	-0.001	48.210	0.021	0.021	0.000	0.000	0.000	0.000
158	A	183	GLU	-1	-0.858	-0.899	50.398	-0.425	-0.425	0.000	0.000	0.000	0.000
159	A	184	TYR	0	0.035	0.019	48.326	0.017	0.017	0.000	0.000	0.000	0.000
160	A	185	TYR	0	-0.011	-0.023	48.854	0.012	0.012	0.000	0.000	0.000	0.000
161	A	186	THR	0	-0.031	-0.029	53.433	0.023	0.023	0.000	0.000	0.000	0.000
162	A	187	GLU	-1	-0.903	-0.945	52.305	-0.395	-0.395	0.000	0.000	0.000	0.000
163	A	188	ARG	1	0.773	0.872	51.376	0.398	0.398	0.000	0.000	0.000	0.000
164	A	189	GLY	0	0.021	0.021	56.495	0.009	0.009	0.000	0.000	0.000	0.000
165	A	190	ALA	0	-0.010	0.007	55.164	0.011	0.011	0.000	0.000	0.000	0.000
166	A	191	TRP	0	0.037	-0.002	56.587	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	192	VAL	0	0.045	0.013	57.117	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	193	ALA	0	-0.019	-0.002	52.772	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	194	VAL	0	-0.014	0.004	53.321	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	195	VAL	0	-0.007	-0.007	54.744	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	196	ASN	0	0.022	0.002	53.564	0.001	0.001	0.000	0.000	0.000	0.000
172	A	197	ARG	1	0.794	0.884	44.617	0.459	0.459	0.000	0.000	0.000	0.000
173	A	198	VAL	0	0.020	0.000	51.424	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	199	GLU	-1	-0.953	-0.974	53.772	-0.304	-0.304	0.000	0.000	0.000	0.000
175	A	200	GLY	0	-0.013	-0.006	50.461	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	201	MET	0	-0.055	-0.021	48.646	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	202	LEU	0	-0.006	-0.012	50.843	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	203	ARG	1	0.804	0.901	48.590	0.395	0.395	0.000	0.000	0.000	0.000
179	A	204	ASP	-1	-0.842	-0.901	46.675	-0.432	-0.432	0.000	0.000	0.000	0.000
180	A	205	TYR	0	-0.029	-0.028	42.602	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	206	PRO	0	0.056	0.060	48.939	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	207	ASP	-1	-0.854	-0.902	48.771	-0.466	-0.466	0.000	0.000	0.000	0.000
183	A	208	THR	0	-0.049	-0.030	46.743	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	209	GLN	0	-0.024	-0.024	49.462	0.016	0.016	0.000	0.000	0.000	0.000
185	A	210	ALA	0	0.038	0.020	48.129	0.015	0.015	0.000	0.000	0.000	0.000
186	A	211	THR	0	-0.001	-0.031	50.162	0.009	0.009	0.000	0.000	0.000	0.000
187	A	212	ARG	1	0.859	0.926	52.343	0.410	0.410	0.000	0.000	0.000	0.000
188	A	213	ASP	-1	-0.796	-0.892	51.839	-0.426	-0.426	0.000	0.000	0.000	0.000
189	A	214	ALA	0	0.019	0.008	52.530	0.009	0.009	0.000	0.000	0.000	0.000
190	A	215	LEU	0	-0.002	0.003	54.616	0.015	0.015	0.000	0.000	0.000	0.000
191	A	216	PRO	0	0.036	0.004	57.719	0.014	0.014	0.000	0.000	0.000	0.000
192	A	217	LEU	0	0.000	0.015	54.060	0.013	0.013	0.000	0.000	0.000	0.000
193	A	218	MET	0	-0.027	-0.001	57.558	0.009	0.009	0.000	0.000	0.000	0.000
194	A	219	GLU	-1	-0.812	-0.904	59.162	-0.255	-0.255	0.000	0.000	0.000	0.000
195	A	220	ASN	0	0.016	0.013	60.615	0.020	0.020	0.000	0.000	0.000	0.000
196	A	221	ALA	0	0.001	0.007	59.358	0.010	0.010	0.000	0.000	0.000	0.000
197	A	222	TYR	0	0.020	-0.010	61.185	0.008	0.008	0.000	0.000	0.000	0.000
198	A	223	ARG	1	0.779	0.876	64.202	0.252	0.252	0.000	0.000	0.000	0.000
199	A	224	GLN	0	-0.039	-0.009	63.233	0.015	0.015	0.000	0.000	0.000	0.000
200	A	225	MET	0	-0.069	-0.027	61.465	0.008	0.008	0.000	0.000	0.000	0.000
201	A	226	GLN	0	-0.033	-0.010	66.235	0.011	0.011	0.000	0.000	0.000	0.000
202	A	227	MET	0	-0.027	-0.005	64.755	0.005	0.005	0.000	0.000	0.000	0.000
203	A	228	ASN	0	0.040	0.005	67.735	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	229	ALA	0	0.023	0.016	69.677	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	230	GLN	0	-0.005	-0.008	64.740	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	231	ALA	0	0.058	0.028	65.111	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	232	GLU	-1	-0.877	-0.955	66.025	-0.222	-0.222	0.000	0.000	0.000	0.000
208	A	233	LYS	1	0.849	0.935	65.449	0.227	0.227	0.000	0.000	0.000	0.000
209	A	234	VAL	0	0.033	0.021	60.808	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	235	ALA	0	0.053	0.035	63.402	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	236	LYS	1	0.904	0.947	65.841	0.225	0.225	0.000	0.000	0.000	0.000
212	A	237	ILE	0	-0.003	0.004	60.091	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	238	ILE	0	0.025	0.016	60.815	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	239	ALA	0	-0.005	-0.006	62.583	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	240	ALA	0	-0.075	-0.038	63.988	0.001	0.001	0.000	0.000	0.000	0.000
216	A	241	ASN	0	-0.132	-0.085	59.153	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	242	SER	-1	-0.939	-0.932	60.379	-0.347	-0.347	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:26:GLU)