FMO DATABASE

FMODB ID: 46RZN

Calculation Name: 2OOG-D-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | glycerol | zinc ion

Ligand 3-letter code: SO4 | GOL | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OOG

Chain ID: D

ChEMBL ID:

UniProt ID: A0A0H3

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	268
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3961299.307451
FMO2-HF: Nuclear repulsion	3853795.651549
FMO2-HF: Total energy	-107503.655902
FMO2-MP2: Total energy	-107822.896056

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:44:GLN)

Summations of interaction energy for fragment #1(A:44:GLN)

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.
-66.554	-63.135	0.181	-1.905	-1.694	-0.012

Interaction energy analysis for fragmet #1(A:44:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.828 / q_NPA : 0.907

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	46	HIS	0	0.019	0.012	2.925	-17.000	-14.161	0.181	-1.678	-1.342	-0.011
226	A	269	ASP	-1	-0.890	-0.939	3.823	-56.808	-56.325	0.001	-0.227	-0.257	-0.001
227	A	270	LEU	0	-0.086	-0.038	5.196	-2.024	-1.927	-0.001	0.000	-0.095	0.000
4	A	47	THR	0	0.011	0.013	5.407	2.978	2.978	0.000	0.000	0.000	0.000
5	A	48	ASN	0	-0.038	-0.048	8.272	1.162	1.162	0.000	0.000	0.000	0.000
6	A	49	LEU	0	0.006	0.006	11.276	-0.789	-0.789	0.000	0.000	0.000	0.000
7	A	50	THR	0	-0.027	-0.031	13.147	0.028	0.028	0.000	0.000	0.000	0.000
8	A	51	ASN	0	-0.039	-0.014	13.058	-0.257	-0.257	0.000	0.000	0.000	0.000
9	A	52	GLU	-1	-0.723	-0.771	14.020	-16.401	-16.401	0.000	0.000	0.000	0.000
10	A	53	ARG	1	0.835	0.903	10.464	25.252	25.252	0.000	0.000	0.000	0.000
11	A	54	PHE	0	0.005	-0.001	12.934	-1.141	-1.141	0.000	0.000	0.000	0.000
12	A	55	THR	0	-0.048	-0.038	15.816	1.368	1.368	0.000	0.000	0.000	0.000
13	A	56	THR	0	-0.036	-0.034	17.817	0.372	0.372	0.000	0.000	0.000	0.000
14	A	57	ILE	0	0.014	0.016	18.927	0.515	0.515	0.000	0.000	0.000	0.000
15	A	58	ALA	0	-0.013	-0.007	22.879	0.281	0.281	0.000	0.000	0.000	0.000
16	A	59	HIS	0	0.008	0.002	26.614	0.216	0.216	0.000	0.000	0.000	0.000
17	A	60	ARG	1	0.870	0.942	27.797	10.718	10.718	0.000	0.000	0.000	0.000
18	A	61	GLY	0	0.038	0.022	29.628	0.485	0.485	0.000	0.000	0.000	0.000
19	A	62	ALA	0	-0.031	-0.025	30.443	-0.218	-0.218	0.000	0.000	0.000	0.000
20	A	63	SER	0	-0.010	-0.027	31.289	0.392	0.392	0.000	0.000	0.000	0.000
21	A	64	GLY	0	-0.020	0.003	33.075	0.230	0.230	0.000	0.000	0.000	0.000
22	A	65	TYR	0	-0.140	-0.114	33.015	0.410	0.410	0.000	0.000	0.000	0.000
23	A	66	ALA	0	-0.001	0.010	36.514	0.276	0.276	0.000	0.000	0.000	0.000
24	A	67	PRO	0	-0.048	-0.002	37.081	-0.168	-0.168	0.000	0.000	0.000	0.000
25	A	68	GLU	-1	-0.759	-0.839	34.513	-9.301	-9.301	0.000	0.000	0.000	0.000
26	A	69	HIS	0	-0.026	-0.016	30.642	0.290	0.290	0.000	0.000	0.000	0.000
27	A	70	THR	0	0.007	-0.003	35.076	0.251	0.251	0.000	0.000	0.000	0.000
28	A	71	PHE	0	0.047	0.008	35.968	-0.219	-0.219	0.000	0.000	0.000	0.000
29	A	72	GLN	0	0.024	0.003	36.591	-0.296	-0.296	0.000	0.000	0.000	0.000
30	A	73	ALA	0	0.007	0.010	34.245	-0.093	-0.093	0.000	0.000	0.000	0.000
31	A	74	TYR	0	0.028	0.009	31.326	-0.183	-0.183	0.000	0.000	0.000	0.000
32	A	75	ASP	-1	-0.760	-0.821	32.069	-9.068	-9.068	0.000	0.000	0.000	0.000
33	A	76	LYS	1	0.862	0.926	33.682	8.595	8.595	0.000	0.000	0.000	0.000
34	A	77	SER	0	-0.012	-0.011	28.854	-0.195	-0.195	0.000	0.000	0.000	0.000
35	A	78	HIS	0	0.018	0.005	27.273	-0.592	-0.592	0.000	0.000	0.000	0.000
36	A	79	ASN	0	0.004	-0.003	29.729	-0.347	-0.347	0.000	0.000	0.000	0.000
37	A	80	GLU	-1	-0.887	-0.922	32.558	-8.813	-8.813	0.000	0.000	0.000	0.000
38	A	81	LEU	0	-0.016	-0.019	29.705	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	82	LYS	1	0.836	0.927	26.886	9.907	9.907	0.000	0.000	0.000	0.000
40	A	83	ALA	0	0.021	-0.004	25.052	-0.545	-0.545	0.000	0.000	0.000	0.000
41	A	84	SER	0	-0.052	-0.046	20.248	0.459	0.459	0.000	0.000	0.000	0.000
42	A	85	TYR	0	-0.019	-0.019	17.786	-0.371	-0.371	0.000	0.000	0.000	0.000
43	A	86	ILE	0	-0.039	-0.008	23.317	0.353	0.353	0.000	0.000	0.000	0.000
44	A	87	GLU	-1	-0.833	-0.908	24.888	-12.290	-12.290	0.000	0.000	0.000	0.000
45	A	88	ILE	0	-0.041	-0.031	26.927	0.560	0.560	0.000	0.000	0.000	0.000
46	A	89	ASP	-1	-0.721	-0.832	28.731	-11.072	-11.072	0.000	0.000	0.000	0.000
47	A	90	LEU	0	-0.045	-0.031	30.323	0.387	0.387	0.000	0.000	0.000	0.000
48	A	91	GLN	0	0.014	0.022	32.930	0.127	0.127	0.000	0.000	0.000	0.000
49	A	92	ARG	1	0.783	0.865	36.466	8.340	8.340	0.000	0.000	0.000	0.000
50	A	93	THR	0	-0.015	-0.022	38.933	0.027	0.027	0.000	0.000	0.000	0.000
51	A	94	LYS	1	0.977	1.002	42.590	6.391	6.391	0.000	0.000	0.000	0.000
52	A	95	ASP	-1	-0.843	-0.892	45.153	-7.113	-7.113	0.000	0.000	0.000	0.000
53	A	96	GLY	0	0.006	0.010	41.679	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	97	HIS	0	-0.025	-0.023	39.929	-0.288	-0.288	0.000	0.000	0.000	0.000
55	A	98	LEU	0	0.002	0.006	33.091	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	99	VAL	0	-0.032	-0.023	36.837	0.051	0.051	0.000	0.000	0.000	0.000
57	A	100	ALA	0	0.011	0.018	33.934	-0.184	-0.184	0.000	0.000	0.000	0.000
58	A	101	MET	0	-0.040	-0.025	34.890	0.331	0.331	0.000	0.000	0.000	0.000
59	A	102	HIS	0	0.006	0.004	31.216	0.035	0.035	0.000	0.000	0.000	0.000
60	A	103	ASP	-1	-0.811	-0.893	34.681	-8.862	-8.862	0.000	0.000	0.000	0.000
61	A	104	GLU	-1	-0.870	-0.941	37.675	-8.442	-8.442	0.000	0.000	0.000	0.000
62	A	105	THR	0	-0.057	-0.023	39.631	0.152	0.152	0.000	0.000	0.000	0.000
63	A	106	VAL	0	0.046	0.021	41.888	-0.151	-0.151	0.000	0.000	0.000	0.000
64	A	107	ASN	0	0.019	0.025	43.826	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	108	ARG	1	0.699	0.820	36.742	8.791	8.791	0.000	0.000	0.000	0.000
66	A	109	THR	0	-0.015	-0.016	38.769	0.073	0.073	0.000	0.000	0.000	0.000
67	A	110	THR	0	-0.006	-0.020	42.229	0.048	0.048	0.000	0.000	0.000	0.000
68	A	111	ASN	0	-0.039	-0.018	45.448	-0.048	-0.048	0.000	0.000	0.000	0.000
69	A	112	GLY	0	0.065	0.042	47.935	0.176	0.176	0.000	0.000	0.000	0.000
70	A	113	HIS	0	-0.025	-0.031	48.244	-0.128	-0.128	0.000	0.000	0.000	0.000
71	A	114	GLY	0	0.046	0.040	47.660	0.117	0.117	0.000	0.000	0.000	0.000
72	A	115	LYS	1	0.881	0.934	42.012	7.575	7.575	0.000	0.000	0.000	0.000
73	A	116	VAL	0	-0.007	-0.018	40.153	0.132	0.132	0.000	0.000	0.000	0.000
74	A	117	GLU	-1	-0.873	-0.942	42.355	-7.642	-7.642	0.000	0.000	0.000	0.000
75	A	118	ASP	-1	-0.889	-0.942	43.993	-6.782	-6.782	0.000	0.000	0.000	0.000
76	A	119	TYR	0	-0.100	-0.063	45.781	0.187	0.187	0.000	0.000	0.000	0.000
77	A	120	THR	0	-0.051	-0.054	45.940	-0.154	-0.154	0.000	0.000	0.000	0.000
78	A	121	LEU	0	0.002	-0.018	42.399	-0.061	-0.061	0.000	0.000	0.000	0.000
79	A	122	ASP	-1	-0.921	-0.966	45.603	-6.436	-6.436	0.000	0.000	0.000	0.000
80	A	123	GLU	-1	-0.819	-0.890	48.958	-6.396	-6.396	0.000	0.000	0.000	0.000
81	A	124	LEU	0	-0.023	-0.016	41.816	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	125	LYS	1	0.780	0.877	41.567	7.620	7.620	0.000	0.000	0.000	0.000
83	A	126	GLN	0	-0.009	0.000	46.852	0.104	0.104	0.000	0.000	0.000	0.000
84	A	127	LEU	0	-0.034	0.011	45.751	0.077	0.077	0.000	0.000	0.000	0.000
85	A	128	ASP	-1	-0.801	-0.860	47.039	-6.940	-6.940	0.000	0.000	0.000	0.000
86	A	129	ALA	0	0.066	0.018	42.083	0.006	0.006	0.000	0.000	0.000	0.000
87	A	130	GLY	0	0.014	-0.006	42.204	-0.237	-0.237	0.000	0.000	0.000	0.000
88	A	131	SER	0	-0.084	-0.094	43.844	0.035	0.035	0.000	0.000	0.000	0.000
89	A	132	TRP	0	-0.002	0.008	38.476	0.112	0.112	0.000	0.000	0.000	0.000
90	A	133	PHE	0	0.009	0.023	37.963	0.067	0.067	0.000	0.000	0.000	0.000
91	A	134	ASN	0	-0.013	-0.029	42.989	-0.107	-0.107	0.000	0.000	0.000	0.000
92	A	135	LYS	1	0.939	0.978	45.886	6.606	6.606	0.000	0.000	0.000	0.000
93	A	136	LYS	1	0.928	0.980	40.754	7.972	7.972	0.000	0.000	0.000	0.000
94	A	137	TYR	0	0.005	-0.002	38.348	-0.049	-0.049	0.000	0.000	0.000	0.000
95	A	138	PRO	0	0.061	0.022	43.133	-0.062	-0.062	0.000	0.000	0.000	0.000
96	A	139	LYS	1	0.912	0.967	39.275	8.272	8.272	0.000	0.000	0.000	0.000
97	A	140	TYR	0	0.025	0.005	37.852	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	141	ALA	0	0.008	0.022	42.124	-0.077	-0.077	0.000	0.000	0.000	0.000
99	A	142	ARG	1	0.937	0.961	41.929	7.652	7.652	0.000	0.000	0.000	0.000
100	A	143	ALA	0	0.030	0.025	46.053	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	144	SER	0	0.019	0.008	44.743	0.038	0.038	0.000	0.000	0.000	0.000
102	A	145	TYR	0	-0.019	-0.030	39.643	-0.129	-0.129	0.000	0.000	0.000	0.000
103	A	146	LYS	1	0.883	0.935	44.646	6.454	6.454	0.000	0.000	0.000	0.000
104	A	147	ASN	0	-0.030	-0.025	47.743	0.033	0.033	0.000	0.000	0.000	0.000
105	A	148	ALA	0	0.014	0.028	42.044	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	149	LYS	1	0.825	0.915	42.655	6.911	6.911	0.000	0.000	0.000	0.000
107	A	150	VAL	0	0.077	0.042	39.337	-0.186	-0.186	0.000	0.000	0.000	0.000
108	A	151	PRO	0	-0.043	0.007	36.230	0.174	0.174	0.000	0.000	0.000	0.000
109	A	152	THR	0	0.046	-0.015	37.678	-0.162	-0.162	0.000	0.000	0.000	0.000
110	A	153	LEU	0	0.034	0.003	30.293	-0.118	-0.118	0.000	0.000	0.000	0.000
111	A	154	ASP	-1	-0.825	-0.881	33.775	-8.838	-8.838	0.000	0.000	0.000	0.000
112	A	155	GLU	-1	-0.745	-0.846	35.703	-8.043	-8.043	0.000	0.000	0.000	0.000
113	A	156	ILE	0	-0.022	-0.001	31.114	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	157	LEU	0	-0.013	-0.016	29.086	-0.173	-0.173	0.000	0.000	0.000	0.000
115	A	158	GLU	-1	-0.977	-0.983	32.166	-8.591	-8.591	0.000	0.000	0.000	0.000
116	A	159	ARG	1	0.756	0.864	34.987	8.473	8.473	0.000	0.000	0.000	0.000
117	A	160	TYR	0	-0.027	-0.054	30.318	0.060	0.060	0.000	0.000	0.000	0.000
118	A	161	GLY	0	0.044	0.046	30.424	-0.248	-0.248	0.000	0.000	0.000	0.000
119	A	162	PRO	0	0.008	0.002	28.152	-0.360	-0.360	0.000	0.000	0.000	0.000
120	A	163	ASN	0	-0.029	-0.026	25.969	-0.720	-0.720	0.000	0.000	0.000	0.000
121	A	164	ALA	0	0.068	0.065	25.378	-0.353	-0.353	0.000	0.000	0.000	0.000
122	A	165	ASN	0	-0.034	-0.011	21.250	-0.255	-0.255	0.000	0.000	0.000	0.000
123	A	166	TYR	0	-0.020	-0.040	23.365	0.425	0.425	0.000	0.000	0.000	0.000
124	A	167	TYR	0	0.001	-0.029	17.914	-0.376	-0.376	0.000	0.000	0.000	0.000
125	A	168	ILE	0	-0.014	-0.016	23.597	0.581	0.581	0.000	0.000	0.000	0.000
126	A	169	GLU	-1	-0.886	-0.950	25.459	-12.061	-12.061	0.000	0.000	0.000	0.000
127	A	170	THR	0	-0.029	-0.031	27.222	0.363	0.363	0.000	0.000	0.000	0.000
128	A	171	LYS	1	0.964	1.007	29.003	9.797	9.797	0.000	0.000	0.000	0.000
129	A	172	SER	0	0.039	0.014	30.816	-0.429	-0.429	0.000	0.000	0.000	0.000
130	A	173	PRO	0	-0.033	-0.021	30.941	0.239	0.239	0.000	0.000	0.000	0.000
131	A	174	ASP	-1	-0.912	-0.962	33.555	-9.022	-9.022	0.000	0.000	0.000	0.000
132	A	175	VAL	0	0.029	0.024	35.252	0.235	0.235	0.000	0.000	0.000	0.000
133	A	176	TYR	0	-0.003	-0.026	35.300	0.238	0.238	0.000	0.000	0.000	0.000
134	A	177	PRO	0	0.022	0.021	35.841	-0.247	-0.247	0.000	0.000	0.000	0.000
135	A	178	GLY	0	0.020	0.021	35.507	0.254	0.254	0.000	0.000	0.000	0.000
136	A	179	MET	0	0.007	0.029	31.682	-0.159	-0.159	0.000	0.000	0.000	0.000
137	A	180	GLU	-1	-0.757	-0.860	28.899	-10.586	-10.586	0.000	0.000	0.000	0.000
138	A	181	GLU	-1	-0.778	-0.864	30.227	-10.149	-10.149	0.000	0.000	0.000	0.000
139	A	182	GLN	0	-0.022	-0.015	32.547	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	183	LEU	0	0.019	0.033	27.004	0.044	0.044	0.000	0.000	0.000	0.000
141	A	184	LEU	0	0.001	0.000	25.736	-0.152	-0.152	0.000	0.000	0.000	0.000
142	A	185	ALA	0	-0.004	-0.005	29.352	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	186	SER	0	-0.035	-0.022	31.526	0.072	0.072	0.000	0.000	0.000	0.000
144	A	187	LEU	0	0.070	0.017	25.613	0.039	0.039	0.000	0.000	0.000	0.000
145	A	188	LYS	1	0.915	0.959	29.035	9.650	9.650	0.000	0.000	0.000	0.000
146	A	189	LYS	1	0.855	0.917	30.525	8.513	8.513	0.000	0.000	0.000	0.000
147	A	190	HIS	1	0.794	0.891	31.087	9.558	9.558	0.000	0.000	0.000	0.000
148	A	191	HIS	0	-0.003	-0.002	29.498	-0.430	-0.430	0.000	0.000	0.000	0.000
149	A	192	LEU	0	0.028	0.014	25.132	-0.375	-0.375	0.000	0.000	0.000	0.000
150	A	193	LEU	0	-0.028	-0.007	24.162	-0.566	-0.566	0.000	0.000	0.000	0.000
151	A	194	ASN	0	0.013	0.008	24.556	-0.517	-0.517	0.000	0.000	0.000	0.000
152	A	195	ASN	0	0.015	-0.017	20.061	-1.018	-1.018	0.000	0.000	0.000	0.000
153	A	196	ASN	0	-0.037	-0.026	19.858	-1.305	-1.305	0.000	0.000	0.000	0.000
154	A	197	LYS	1	0.841	0.943	20.282	12.114	12.114	0.000	0.000	0.000	0.000
155	A	198	LEU	0	0.004	0.007	19.332	-0.513	-0.513	0.000	0.000	0.000	0.000
156	A	199	LYS	1	0.953	0.973	15.019	16.440	16.440	0.000	0.000	0.000	0.000
157	A	200	ASN	0	-0.023	-0.009	14.631	-2.061	-2.061	0.000	0.000	0.000	0.000
158	A	201	GLY	0	0.050	0.027	16.814	0.132	0.132	0.000	0.000	0.000	0.000
159	A	202	HIS	0	-0.022	-0.017	17.418	0.243	0.243	0.000	0.000	0.000	0.000
160	A	203	VAL	0	-0.036	-0.020	20.289	0.813	0.813	0.000	0.000	0.000	0.000
161	A	204	MET	0	-0.012	0.015	15.476	-1.108	-1.108	0.000	0.000	0.000	0.000
162	A	205	ILE	0	-0.021	-0.007	20.290	0.796	0.796	0.000	0.000	0.000	0.000
163	A	206	GLN	0	0.026	-0.002	21.345	-1.319	-1.319	0.000	0.000	0.000	0.000
164	A	207	SER	0	0.022	-0.016	23.053	0.769	0.769	0.000	0.000	0.000	0.000
165	A	208	PHE	0	0.096	0.070	24.010	-0.685	-0.685	0.000	0.000	0.000	0.000
166	A	209	SER	0	0.002	-0.005	25.850	-0.151	-0.151	0.000	0.000	0.000	0.000
167	A	210	ASP	-1	-0.691	-0.819	22.703	-14.267	-14.267	0.000	0.000	0.000	0.000
168	A	211	GLU	-1	-0.842	-0.910	25.069	-12.014	-12.014	0.000	0.000	0.000	0.000
169	A	212	SER	0	-0.007	-0.011	27.506	0.006	0.006	0.000	0.000	0.000	0.000
170	A	213	LEU	0	-0.004	0.006	21.375	-0.062	-0.062	0.000	0.000	0.000	0.000
171	A	214	LYS	1	0.828	0.898	22.885	12.629	12.629	0.000	0.000	0.000	0.000
172	A	215	LYS	1	0.753	0.864	24.566	10.265	10.265	0.000	0.000	0.000	0.000
173	A	216	ILE	0	0.039	0.010	23.598	0.146	0.146	0.000	0.000	0.000	0.000
174	A	217	HIS	0	-0.003	0.004	17.929	0.454	0.454	0.000	0.000	0.000	0.000
175	A	218	ARG	1	0.904	0.955	22.856	11.586	11.586	0.000	0.000	0.000	0.000
176	A	219	GLN	0	-0.069	-0.036	25.767	0.248	0.248	0.000	0.000	0.000	0.000
177	A	220	ASN	0	-0.030	-0.034	23.047	-0.225	-0.225	0.000	0.000	0.000	0.000
178	A	221	LYS	1	1.013	1.018	19.935	14.291	14.291	0.000	0.000	0.000	0.000
179	A	222	HIS	0	-0.048	-0.017	18.447	-0.461	-0.461	0.000	0.000	0.000	0.000
180	A	223	VAL	0	-0.004	0.000	18.632	-0.374	-0.374	0.000	0.000	0.000	0.000
181	A	224	PRO	0	-0.002	0.007	15.849	-0.306	-0.306	0.000	0.000	0.000	0.000
182	A	225	LEU	0	0.001	0.012	17.325	0.931	0.931	0.000	0.000	0.000	0.000
183	A	226	VAL	0	0.003	-0.004	17.011	-1.450	-1.450	0.000	0.000	0.000	0.000
184	A	227	LYS	1	0.826	0.910	18.586	14.759	14.759	0.000	0.000	0.000	0.000
185	A	228	LEU	0	-0.020	-0.002	19.742	-0.861	-0.861	0.000	0.000	0.000	0.000
186	A	229	VAL	0	-0.034	-0.023	19.331	0.179	0.179	0.000	0.000	0.000	0.000
187	A	230	ASP	-1	-0.821	-0.923	22.633	-11.304	-11.304	0.000	0.000	0.000	0.000
188	A	231	LYS	1	0.832	0.928	24.787	11.003	11.003	0.000	0.000	0.000	0.000
189	A	232	GLY	0	0.002	-0.003	25.045	0.499	0.499	0.000	0.000	0.000	0.000
190	A	233	GLU	-1	-0.886	-0.954	24.120	-13.143	-13.143	0.000	0.000	0.000	0.000
191	A	234	LEU	0	-0.011	-0.011	17.029	-0.373	-0.373	0.000	0.000	0.000	0.000
192	A	235	GLN	0	-0.054	-0.025	19.665	-0.461	-0.461	0.000	0.000	0.000	0.000
193	A	236	GLN	0	-0.056	-0.021	21.585	0.382	0.382	0.000	0.000	0.000	0.000
194	A	237	PHE	0	-0.035	-0.008	18.236	0.184	0.184	0.000	0.000	0.000	0.000
195	A	238	ASN	0	0.040	0.014	17.985	-0.863	-0.863	0.000	0.000	0.000	0.000
196	A	239	ASP	-1	-0.779	-0.912	12.150	-21.327	-21.327	0.000	0.000	0.000	0.000
197	A	240	GLN	0	-0.084	-0.029	14.876	-1.313	-1.313	0.000	0.000	0.000	0.000
198	A	241	ARG	1	0.903	0.929	17.336	13.882	13.882	0.000	0.000	0.000	0.000
199	A	242	LEU	0	0.029	0.010	13.910	-0.203	-0.203	0.000	0.000	0.000	0.000
200	A	243	LYS	1	0.898	0.950	9.519	26.281	26.281	0.000	0.000	0.000	0.000
201	A	244	GLU	-1	-0.888	-0.935	14.934	-14.815	-14.815	0.000	0.000	0.000	0.000
202	A	245	ILE	0	0.004	0.020	16.690	-0.070	-0.070	0.000	0.000	0.000	0.000
203	A	246	ARG	1	0.822	0.911	9.166	29.295	29.295	0.000	0.000	0.000	0.000
204	A	247	SER	0	-0.092	-0.044	14.077	-0.771	-0.771	0.000	0.000	0.000	0.000
205	A	248	TYR	0	-0.071	-0.073	16.369	0.522	0.522	0.000	0.000	0.000	0.000
206	A	249	ALA	0	-0.026	0.003	17.039	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	250	ILE	0	0.001	-0.008	9.973	-1.268	-1.268	0.000	0.000	0.000	0.000
208	A	251	GLY	0	0.009	0.006	12.537	-2.029	-2.029	0.000	0.000	0.000	0.000
209	A	252	LEU	0	-0.013	-0.017	14.998	1.108	1.108	0.000	0.000	0.000	0.000
210	A	253	GLY	0	0.051	0.018	16.525	-0.629	-0.629	0.000	0.000	0.000	0.000
211	A	254	PRO	0	-0.008	0.003	17.836	0.817	0.817	0.000	0.000	0.000	0.000
212	A	255	ASP	-1	-0.699	-0.818	20.806	-12.225	-12.225	0.000	0.000	0.000	0.000
213	A	256	TYR	0	-0.055	-0.049	21.469	-0.395	-0.395	0.000	0.000	0.000	0.000
214	A	257	THR	0	-0.134	-0.096	22.239	-0.070	-0.070	0.000	0.000	0.000	0.000
215	A	258	ASP	-1	-0.796	-0.880	21.335	-13.131	-13.131	0.000	0.000	0.000	0.000
216	A	259	LEU	0	-0.065	-0.024	16.054	-0.681	-0.681	0.000	0.000	0.000	0.000
217	A	260	THR	0	-0.007	-0.026	17.232	0.654	0.654	0.000	0.000	0.000	0.000
218	A	261	GLU	-1	-0.902	-0.947	14.020	-19.700	-19.700	0.000	0.000	0.000	0.000
219	A	262	GLN	0	0.011	0.011	12.841	-1.797	-1.797	0.000	0.000	0.000	0.000
220	A	263	ASN	0	0.057	0.023	12.154	-1.889	-1.889	0.000	0.000	0.000	0.000
221	A	264	THR	0	0.005	-0.008	12.011	-0.707	-0.707	0.000	0.000	0.000	0.000
222	A	265	HIS	0	-0.017	-0.022	8.656	-2.943	-2.943	0.000	0.000	0.000	0.000
223	A	266	HIS	0	-0.003	-0.001	8.061	-4.985	-4.985	0.000	0.000	0.000	0.000
224	A	267	LEU	0	-0.009	-0.004	8.979	-1.674	-1.674	0.000	0.000	0.000	0.000
225	A	268	LYS	1	0.767	0.852	6.816	35.897	35.897	0.000	0.000	0.000	0.000
228	A	271	GLY	0	0.004	0.000	6.517	2.043	2.043	0.000	0.000	0.000	0.000
229	A	272	PHE	0	-0.029	-0.003	7.406	1.971	1.971	0.000	0.000	0.000	0.000
230	A	273	ILE	0	-0.028	-0.004	9.499	-3.040	-3.040	0.000	0.000	0.000	0.000
231	A	274	VAL	0	-0.011	-0.010	11.386	1.931	1.931	0.000	0.000	0.000	0.000
232	A	275	HIS	0	-0.015	0.010	14.107	0.752	0.752	0.000	0.000	0.000	0.000
233	A	276	PRO	0	0.032	0.022	17.408	0.724	0.724	0.000	0.000	0.000	0.000
234	A	277	TYR	0	-0.026	-0.020	20.156	0.439	0.439	0.000	0.000	0.000	0.000
235	A	278	THR	0	-0.002	-0.007	23.970	-0.067	-0.067	0.000	0.000	0.000	0.000
236	A	279	VAL	0	-0.014	0.007	22.398	0.464	0.464	0.000	0.000	0.000	0.000
237	A	280	ASN	0	0.037	0.010	25.740	-0.198	-0.198	0.000	0.000	0.000	0.000
238	A	281	GLU	-1	-0.879	-0.941	28.063	-9.889	-9.889	0.000	0.000	0.000	0.000
239	A	282	LYS	1	0.790	0.855	26.410	10.668	10.668	0.000	0.000	0.000	0.000
240	A	283	ALA	0	-0.002	0.008	25.347	-0.475	-0.475	0.000	0.000	0.000	0.000
241	A	284	ASP	-1	-0.788	-0.889	24.391	-12.769	-12.769	0.000	0.000	0.000	0.000
242	A	285	MET	0	-0.046	0.001	22.144	-0.692	-0.692	0.000	0.000	0.000	0.000
243	A	286	LEU	0	0.034	0.017	20.574	-0.901	-0.901	0.000	0.000	0.000	0.000
244	A	287	ARG	1	0.829	0.911	20.141	13.102	13.102	0.000	0.000	0.000	0.000
245	A	288	LEU	0	0.012	0.005	18.352	-0.870	-0.870	0.000	0.000	0.000	0.000
246	A	289	ASN	0	0.033	0.024	16.200	-1.605	-1.605	0.000	0.000	0.000	0.000
247	A	290	LYS	1	0.937	0.969	15.121	13.843	13.843	0.000	0.000	0.000	0.000
248	A	291	TYR	0	-0.014	0.008	14.756	-0.345	-0.345	0.000	0.000	0.000	0.000
249	A	292	GLY	0	0.047	0.029	11.620	-1.514	-1.514	0.000	0.000	0.000	0.000
250	A	293	VAL	0	-0.013	0.009	11.412	-2.255	-2.255	0.000	0.000	0.000	0.000
251	A	294	ASP	-1	-0.778	-0.861	10.133	-31.734	-31.734	0.000	0.000	0.000	0.000
252	A	295	GLY	0	0.049	0.032	13.159	0.622	0.622	0.000	0.000	0.000	0.000
253	A	296	VAL	0	-0.042	-0.013	16.978	-0.206	-0.206	0.000	0.000	0.000	0.000
254	A	297	PHE	0	0.015	0.025	20.333	0.427	0.427	0.000	0.000	0.000	0.000
255	A	298	THR	0	-0.025	-0.035	23.493	0.353	0.353	0.000	0.000	0.000	0.000
256	A	299	ASN	0	0.041	0.026	26.325	-0.153	-0.153	0.000	0.000	0.000	0.000
257	A	300	PHE	0	-0.066	-0.034	28.685	0.483	0.483	0.000	0.000	0.000	0.000
258	A	301	ALA	0	0.064	0.013	26.238	-0.312	-0.312	0.000	0.000	0.000	0.000
259	A	302	ASP	-1	-0.776	-0.858	26.269	-10.747	-10.747	0.000	0.000	0.000	0.000
260	A	303	LYS	1	0.912	0.955	27.458	10.012	10.012	0.000	0.000	0.000	0.000
261	A	304	TYR	0	0.037	-0.024	18.138	-0.208	-0.208	0.000	0.000	0.000	0.000
262	A	305	LYS	1	0.880	0.933	23.009	12.711	12.711	0.000	0.000	0.000	0.000
263	A	306	GLU	-1	-0.923	-0.940	24.235	-10.697	-10.697	0.000	0.000	0.000	0.000
264	A	307	VAL	0	0.037	0.007	21.578	-0.152	-0.152	0.000	0.000	0.000	0.000
265	A	308	ILE	0	-0.078	-0.037	18.881	-0.405	-0.405	0.000	0.000	0.000	0.000
266	A	309	LYS	1	0.869	0.933	20.644	12.075	12.075	0.000	0.000	0.000	0.000
267	A	310	GLU	-1	-0.884	-0.920	23.428	-11.463	-11.463	0.000	0.000	0.000	0.000
268	A	311	GLY	-1	-0.957	-0.960	19.768	-15.641	-15.641	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:GLN)