FMO DATABASE

FMODB ID: ZL3KN

Calculation Name: 6ZK3-A-Xray547

Preferred Name:

Target Type:

Ligand Name: alpha-d-ribofuranose | triethylene glycol | di(hydroxyethyl)ether | calcium ion | 1,2-ethanediol

Ligand 3-letter code: RIB | PGE | PEG | CA | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6ZK3

Chain ID: A

ChEMBL ID:

UniProt ID:

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	319
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4738827.177892
FMO2-HF: Nuclear repulsion	4618369.117453
FMO2-HF: Total energy	-120458.06044
FMO2-MP2: Total energy	-120810.90618

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:7:GLN)

Summations of interaction energy for fragment #1(A:7: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.
-39.618	-37.993	-0.003	-0.814	-0.808	-0.001

Interaction energy analysis for fragmet #1(A:7:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.923

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	9	ARG	1	0.898	0.933	3.600	19.822	21.357	-0.002	-0.804	-0.728	-0.001
4	A	10	ARG	1	0.886	0.947	4.517	39.319	39.409	-0.001	-0.010	-0.080	0.000
5	A	11	ASP	-1	-0.830	-0.901	7.730	-23.650	-23.650	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.860	0.938	11.535	23.421	23.421	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.035	-0.013	13.779	1.123	1.123	0.000	0.000	0.000	0.000
8	A	14	ILE	0	0.030	0.020	16.056	-0.250	-0.250	0.000	0.000	0.000	0.000
9	A	15	ILE	0	-0.018	-0.012	17.259	0.058	0.058	0.000	0.000	0.000	0.000
10	A	16	ASP	-1	-0.816	-0.862	21.001	-11.226	-11.226	0.000	0.000	0.000	0.000
11	A	17	THR	0	-0.037	-0.057	23.180	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.756	-0.879	26.153	-10.100	-10.100	0.000	0.000	0.000	0.000
13	A	19	PRO	0	-0.036	0.003	25.527	0.278	0.278	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.041	0.025	27.870	0.259	0.259	0.000	0.000	0.000	0.000
15	A	21	ILE	0	0.010	0.009	27.623	-0.501	-0.501	0.000	0.000	0.000	0.000
16	A	22	ASP	-1	-0.775	-0.895	25.887	-11.376	-11.376	0.000	0.000	0.000	0.000
17	A	23	ASP	-1	-0.690	-0.802	24.223	-12.071	-12.071	0.000	0.000	0.000	0.000
18	A	24	SER	0	-0.031	-0.044	22.759	-0.762	-0.762	0.000	0.000	0.000	0.000
19	A	25	MET	0	-0.081	-0.031	22.068	-0.439	-0.439	0.000	0.000	0.000	0.000
20	A	26	THR	0	0.005	-0.020	20.002	-0.913	-0.913	0.000	0.000	0.000	0.000
21	A	27	ILE	0	0.019	0.007	18.361	-1.112	-1.112	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.030	-0.008	17.095	-1.101	-1.101	0.000	0.000	0.000	0.000
23	A	29	MET	0	-0.051	-0.019	15.946	-0.826	-0.826	0.000	0.000	0.000	0.000
24	A	30	ALA	0	-0.012	-0.003	14.211	-1.515	-1.515	0.000	0.000	0.000	0.000
25	A	31	PHE	0	0.021	-0.008	12.494	-1.866	-1.866	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.749	0.869	11.457	20.015	20.015	0.000	0.000	0.000	0.000
27	A	33	ALA	0	0.017	0.023	10.546	-1.623	-1.623	0.000	0.000	0.000	0.000
28	A	34	PRO	0	-0.015	-0.008	5.276	-1.782	-1.782	0.000	0.000	0.000	0.000
29	A	35	SER	0	-0.007	-0.016	5.575	-6.548	-6.548	0.000	0.000	0.000	0.000
30	A	36	VAL	0	0.008	0.013	7.662	1.512	1.512	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.893	-0.945	9.446	-28.863	-28.863	0.000	0.000	0.000	0.000
32	A	38	ILE	0	0.034	0.011	10.867	1.478	1.478	0.000	0.000	0.000	0.000
33	A	39	ILE	0	-0.019	-0.009	14.052	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	40	GLY	0	0.029	0.006	15.999	0.742	0.742	0.000	0.000	0.000	0.000
35	A	41	LEU	0	-0.072	-0.023	18.956	-0.268	-0.268	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.031	-0.052	21.558	0.196	0.196	0.000	0.000	0.000	0.000
37	A	43	THR	0	0.021	0.002	25.099	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	44	ILE	0	-0.041	-0.007	27.928	0.312	0.312	0.000	0.000	0.000	0.000
39	A	45	PHE	0	-0.026	-0.016	31.051	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	46	GLY	0	0.059	0.003	33.494	-0.082	-0.082	0.000	0.000	0.000	0.000
41	A	47	ASN	0	-0.026	-0.010	30.042	0.649	0.649	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.019	0.000	31.743	0.211	0.211	0.000	0.000	0.000	0.000
43	A	49	ASP	-1	-0.868	-0.945	34.668	-8.541	-8.541	0.000	0.000	0.000	0.000
44	A	50	THR	0	0.040	-0.014	31.932	-0.158	-0.158	0.000	0.000	0.000	0.000
45	A	51	LYS	1	0.911	0.973	31.899	7.904	7.904	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.013	0.005	32.336	-0.217	-0.217	0.000	0.000	0.000	0.000
47	A	53	ALA	0	0.038	0.032	29.194	-0.284	-0.284	0.000	0.000	0.000	0.000
48	A	54	THR	0	-0.020	-0.040	27.882	-0.579	-0.579	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.820	0.909	27.545	9.155	9.155	0.000	0.000	0.000	0.000
50	A	56	ASN	0	-0.035	-0.037	27.486	-0.270	-0.270	0.000	0.000	0.000	0.000
51	A	57	ALA	0	0.051	0.019	23.819	-0.468	-0.468	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.015	0.000	22.783	-0.642	-0.642	0.000	0.000	0.000	0.000
53	A	59	LEU	0	-0.007	-0.002	23.354	-0.448	-0.448	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.052	-0.017	21.186	-0.358	-0.358	0.000	0.000	0.000	0.000
55	A	61	CYS	0	-0.020	0.001	18.810	-0.900	-0.900	0.000	0.000	0.000	0.000
56	A	62	GLU	-1	-0.795	-0.904	18.884	-12.732	-12.732	0.000	0.000	0.000	0.000
57	A	63	ARG	1	0.891	0.962	20.419	12.149	12.149	0.000	0.000	0.000	0.000
58	A	64	ALA	0	-0.031	-0.014	15.709	-0.329	-0.329	0.000	0.000	0.000	0.000
59	A	65	GLY	0	-0.055	-0.025	15.775	-1.052	-1.052	0.000	0.000	0.000	0.000
60	A	66	CYS	0	-0.051	-0.015	13.638	-1.267	-1.267	0.000	0.000	0.000	0.000
61	A	67	PRO	0	0.003	-0.004	16.290	0.400	0.400	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.880	-0.950	15.171	-18.392	-18.392	0.000	0.000	0.000	0.000
63	A	69	VAL	0	-0.037	-0.012	15.158	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	70	PRO	0	-0.016	0.008	18.075	0.737	0.737	0.000	0.000	0.000	0.000
65	A	71	VAL	0	0.040	0.010	21.360	-0.195	-0.195	0.000	0.000	0.000	0.000
66	A	72	ALA	0	0.013	0.014	23.961	0.427	0.427	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.796	-0.877	26.552	-9.587	-9.587	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.044	0.013	29.810	0.072	0.072	0.000	0.000	0.000	0.000
69	A	75	SER	0	-0.049	-0.033	31.433	0.288	0.288	0.000	0.000	0.000	0.000
70	A	76	HIS	0	-0.005	0.000	34.703	0.016	0.016	0.000	0.000	0.000	0.000
71	A	77	GLU	-1	-0.920	-0.946	37.325	-7.278	-7.278	0.000	0.000	0.000	0.000
72	A	78	PRO	0	0.018	0.029	38.018	-0.227	-0.227	0.000	0.000	0.000	0.000
73	A	79	LEU	0	-0.014	-0.019	37.168	0.156	0.156	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.781	0.888	40.234	7.497	7.497	0.000	0.000	0.000	0.000
75	A	81	GLY	0	0.006	0.016	42.423	0.197	0.197	0.000	0.000	0.000	0.000
76	A	82	GLY	0	-0.029	-0.017	43.742	0.070	0.070	0.000	0.000	0.000	0.000
77	A	83	LYS	1	0.944	0.960	41.704	7.352	7.352	0.000	0.000	0.000	0.000
78	A	84	PRO	0	0.025	0.028	38.351	0.188	0.188	0.000	0.000	0.000	0.000
79	A	85	ARG	1	0.884	0.932	41.340	6.989	6.989	0.000	0.000	0.000	0.000
80	A	86	VAL	0	0.002	0.000	37.103	-0.065	-0.065	0.000	0.000	0.000	0.000
81	A	87	ALA	0	0.032	0.024	36.022	0.202	0.202	0.000	0.000	0.000	0.000
82	A	88	ASP	-1	-0.839	-0.924	37.003	-7.826	-7.826	0.000	0.000	0.000	0.000
83	A	89	PHE	0	-0.065	-0.036	38.537	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	90	VAL	0	-0.047	-0.018	34.887	0.050	0.050	0.000	0.000	0.000	0.000
85	A	91	HIS	0	0.039	0.007	30.789	-0.238	-0.238	0.000	0.000	0.000	0.000
86	A	92	GLY	0	0.017	0.024	34.205	-0.177	-0.177	0.000	0.000	0.000	0.000
87	A	93	SER	0	-0.017	-0.028	36.410	-0.073	-0.073	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.814	-0.903	34.143	-9.061	-9.061	0.000	0.000	0.000	0.000
89	A	95	GLY	0	0.001	0.015	32.444	-0.284	-0.284	0.000	0.000	0.000	0.000
90	A	96	ILE	0	-0.028	-0.022	28.538	-0.348	-0.348	0.000	0.000	0.000	0.000
91	A	97	GLY	0	0.047	0.014	31.235	-0.114	-0.114	0.000	0.000	0.000	0.000
92	A	98	ASN	0	-0.096	-0.051	34.189	0.201	0.201	0.000	0.000	0.000	0.000
93	A	99	LEU	0	0.001	0.003	30.441	0.098	0.098	0.000	0.000	0.000	0.000
94	A	100	PHE	0	-0.058	-0.036	34.379	0.022	0.022	0.000	0.000	0.000	0.000
95	A	101	LEU	0	0.016	0.025	28.988	0.030	0.030	0.000	0.000	0.000	0.000
96	A	102	PRO	0	0.035	0.010	31.652	0.127	0.127	0.000	0.000	0.000	0.000
97	A	103	ALA	0	-0.011	-0.005	31.400	-0.172	-0.172	0.000	0.000	0.000	0.000
98	A	104	PRO	0	-0.004	0.014	27.108	0.026	0.026	0.000	0.000	0.000	0.000
99	A	105	SER	0	-0.066	-0.039	27.024	0.469	0.469	0.000	0.000	0.000	0.000
100	A	106	ALA	0	-0.019	-0.010	24.038	0.124	0.124	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.898	0.941	25.996	10.467	10.467	0.000	0.000	0.000	0.000
102	A	108	LYS	1	0.888	0.948	26.075	9.240	9.240	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.040	-0.017	24.286	0.088	0.088	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-0.970	-0.981	27.446	-9.327	-9.327	0.000	0.000	0.000	0.000
105	A	111	GLU	-1	-0.919	-0.961	25.947	-11.526	-11.526	0.000	0.000	0.000	0.000
106	A	112	SER	0	-0.018	-0.040	29.357	-0.183	-0.183	0.000	0.000	0.000	0.000
107	A	113	ALA	0	0.001	-0.012	27.376	-0.326	-0.326	0.000	0.000	0.000	0.000
108	A	114	ALA	0	0.018	0.004	27.586	-0.322	-0.322	0.000	0.000	0.000	0.000
109	A	115	ASP	-1	-0.784	-0.845	29.384	-9.915	-9.915	0.000	0.000	0.000	0.000
110	A	116	PHE	0	-0.003	0.004	20.377	-0.287	-0.287	0.000	0.000	0.000	0.000
111	A	117	LEU	0	-0.007	-0.001	23.890	-0.556	-0.556	0.000	0.000	0.000	0.000
112	A	118	ILE	0	-0.001	0.002	24.798	-0.341	-0.341	0.000	0.000	0.000	0.000
113	A	119	ASN	0	-0.023	0.000	24.919	0.073	0.073	0.000	0.000	0.000	0.000
114	A	120	LYS	1	0.866	0.914	19.103	15.120	15.120	0.000	0.000	0.000	0.000
115	A	121	VAL	0	-0.021	-0.009	20.833	-0.593	-0.593	0.000	0.000	0.000	0.000
116	A	122	SER	0	-0.043	-0.043	22.914	0.247	0.247	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.877	-0.904	19.714	-15.311	-15.311	0.000	0.000	0.000	0.000
118	A	124	PHE	0	-0.036	-0.011	16.112	-0.626	-0.626	0.000	0.000	0.000	0.000
119	A	125	PRO	0	0.018	0.015	19.188	-0.216	-0.216	0.000	0.000	0.000	0.000
120	A	126	GLY	0	0.000	-0.008	20.511	-0.271	-0.271	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.974	-1.004	14.838	-20.646	-20.646	0.000	0.000	0.000	0.000
122	A	128	VAL	0	-0.029	-0.015	16.367	-0.929	-0.929	0.000	0.000	0.000	0.000
123	A	129	SER	0	-0.021	-0.005	17.353	1.084	1.084	0.000	0.000	0.000	0.000
124	A	130	VAL	0	-0.001	-0.006	19.121	-0.329	-0.329	0.000	0.000	0.000	0.000
125	A	131	LEU	0	-0.026	-0.009	19.423	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	132	ALA	0	-0.017	-0.012	21.876	0.006	0.006	0.000	0.000	0.000	0.000
127	A	133	LEU	0	-0.031	-0.028	22.097	-0.092	-0.092	0.000	0.000	0.000	0.000
128	A	134	GLY	0	0.124	0.096	26.294	0.297	0.297	0.000	0.000	0.000	0.000
129	A	135	PRO	0	-0.075	-0.037	29.604	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	136	LEU	0	0.010	0.007	29.333	-0.163	-0.163	0.000	0.000	0.000	0.000
131	A	137	THR	0	-0.032	-0.047	31.918	-0.104	-0.104	0.000	0.000	0.000	0.000
132	A	138	ASN	0	-0.025	-0.038	28.549	0.505	0.505	0.000	0.000	0.000	0.000
133	A	139	VAL	0	0.034	0.016	27.270	-0.081	-0.081	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.009	0.005	29.838	0.065	0.065	0.000	0.000	0.000	0.000
135	A	141	LEU	0	-0.004	-0.007	33.068	0.195	0.195	0.000	0.000	0.000	0.000
136	A	142	ALA	0	0.004	0.010	29.312	0.113	0.113	0.000	0.000	0.000	0.000
137	A	143	ILE	0	-0.014	-0.014	30.260	0.153	0.153	0.000	0.000	0.000	0.000
138	A	144	LYS	1	0.896	0.949	32.819	8.426	8.426	0.000	0.000	0.000	0.000
139	A	145	ARG	1	0.836	0.908	32.593	9.775	9.775	0.000	0.000	0.000	0.000
140	A	146	ASP	-1	-0.751	-0.830	29.641	-10.486	-10.486	0.000	0.000	0.000	0.000
141	A	147	PRO	0	0.012	-0.002	32.098	-0.248	-0.248	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.062	-0.046	30.453	-0.159	-0.159	0.000	0.000	0.000	0.000
143	A	149	PHE	0	0.061	0.034	25.659	-0.391	-0.391	0.000	0.000	0.000	0.000
144	A	150	ALA	0	0.005	-0.013	27.139	-0.449	-0.449	0.000	0.000	0.000	0.000
145	A	151	SER	0	-0.125	-0.071	28.140	-0.043	-0.043	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.827	0.906	24.667	11.086	11.086	0.000	0.000	0.000	0.000
147	A	153	VAL	0	0.011	0.016	22.759	-0.718	-0.718	0.000	0.000	0.000	0.000
148	A	154	LYS	1	0.866	0.953	15.348	19.890	19.890	0.000	0.000	0.000	0.000
149	A	155	LYS	1	0.810	0.882	20.625	14.266	14.266	0.000	0.000	0.000	0.000
150	A	156	ILE	0	0.011	0.007	21.993	-0.355	-0.355	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.020	-0.010	21.367	0.432	0.432	0.000	0.000	0.000	0.000
152	A	158	VAL	0	-0.001	-0.002	23.986	-0.072	-0.072	0.000	0.000	0.000	0.000
153	A	159	LEU	0	0.005	0.019	26.372	0.110	0.110	0.000	0.000	0.000	0.000
154	A	160	GLY	0	0.033	0.016	28.020	0.167	0.167	0.000	0.000	0.000	0.000
155	A	161	GLY	0	-0.019	-0.034	31.831	-0.049	-0.049	0.000	0.000	0.000	0.000
156	A	162	ALA	0	-0.016	-0.008	34.764	-0.188	-0.188	0.000	0.000	0.000	0.000
157	A	163	PHE	0	-0.022	-0.015	33.455	0.251	0.251	0.000	0.000	0.000	0.000
158	A	164	PHE	0	-0.059	-0.040	37.692	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	165	ALA	0	0.010	0.010	38.627	0.061	0.061	0.000	0.000	0.000	0.000
160	A	166	ALA	0	-0.004	0.005	40.708	0.058	0.058	0.000	0.000	0.000	0.000
161	A	167	GLY	0	-0.012	-0.008	39.601	-0.234	-0.234	0.000	0.000	0.000	0.000
162	A	168	ASN	0	0.034	0.001	35.097	0.157	0.157	0.000	0.000	0.000	0.000
163	A	169	VAL	0	-0.004	0.024	38.817	0.027	0.027	0.000	0.000	0.000	0.000
164	A	170	ASN	0	0.002	-0.006	41.305	0.203	0.203	0.000	0.000	0.000	0.000
165	A	171	PRO	0	0.042	0.001	43.067	-0.127	-0.127	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.014	0.030	44.177	-0.052	-0.052	0.000	0.000	0.000	0.000
167	A	173	ALA	0	-0.002	0.017	40.778	-0.156	-0.156	0.000	0.000	0.000	0.000
168	A	174	GLU	-1	-0.730	-0.863	33.876	-9.253	-9.253	0.000	0.000	0.000	0.000
169	A	175	ALA	0	0.011	0.001	34.866	0.068	0.068	0.000	0.000	0.000	0.000
170	A	176	ASN	0	0.003	-0.026	29.860	0.330	0.330	0.000	0.000	0.000	0.000
171	A	177	ILE	0	-0.055	-0.030	33.357	0.057	0.057	0.000	0.000	0.000	0.000
172	A	178	HIS	0	-0.030	-0.033	36.306	0.356	0.356	0.000	0.000	0.000	0.000
173	A	179	GLY	0	-0.018	0.003	36.758	0.195	0.195	0.000	0.000	0.000	0.000
174	A	180	ASP	-1	-0.756	-0.871	36.015	-8.308	-8.308	0.000	0.000	0.000	0.000
175	A	181	PRO	0	-0.003	0.013	37.176	-0.132	-0.132	0.000	0.000	0.000	0.000
176	A	182	GLU	-1	-0.767	-0.881	39.162	-7.540	-7.540	0.000	0.000	0.000	0.000
177	A	183	ALA	0	-0.027	-0.014	34.788	-0.082	-0.082	0.000	0.000	0.000	0.000
178	A	184	ALA	0	0.028	0.010	34.401	-0.239	-0.239	0.000	0.000	0.000	0.000
179	A	185	ASP	-1	-0.766	-0.843	35.279	-8.064	-8.064	0.000	0.000	0.000	0.000
180	A	186	ILE	0	-0.028	0.001	35.139	-0.045	-0.045	0.000	0.000	0.000	0.000
181	A	187	VAL	0	0.019	0.014	30.352	-0.156	-0.156	0.000	0.000	0.000	0.000
182	A	188	PHE	0	-0.009	-0.006	31.450	-0.175	-0.175	0.000	0.000	0.000	0.000
183	A	189	THR	0	-0.039	-0.037	34.411	0.007	0.007	0.000	0.000	0.000	0.000
184	A	190	SER	0	-0.077	-0.043	32.181	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	191	GLY	0	-0.046	-0.037	33.340	0.018	0.018	0.000	0.000	0.000	0.000
186	A	192	ALA	0	0.028	0.029	27.859	-0.118	-0.118	0.000	0.000	0.000	0.000
187	A	193	ASP	-1	-0.862	-0.911	24.606	-12.642	-12.642	0.000	0.000	0.000	0.000
188	A	194	ILE	0	0.004	0.006	25.542	-0.504	-0.504	0.000	0.000	0.000	0.000
189	A	195	VAL	0	-0.043	-0.035	24.382	0.266	0.266	0.000	0.000	0.000	0.000
190	A	196	VAL	0	0.008	0.013	26.594	-0.251	-0.251	0.000	0.000	0.000	0.000
191	A	197	VAL	0	-0.011	-0.014	25.427	0.100	0.100	0.000	0.000	0.000	0.000
192	A	198	GLY	0	0.085	0.049	28.762	0.026	0.026	0.000	0.000	0.000	0.000
193	A	199	ILE	0	0.044	0.015	31.829	-0.152	-0.152	0.000	0.000	0.000	0.000
194	A	200	ASN	0	0.001	0.021	33.720	0.051	0.051	0.000	0.000	0.000	0.000
195	A	201	ILE	0	-0.059	-0.020	28.789	0.014	0.014	0.000	0.000	0.000	0.000
196	A	202	THR	0	-0.003	-0.033	28.283	0.008	0.008	0.000	0.000	0.000	0.000
197	A	203	THR	0	-0.033	-0.018	30.552	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	204	GLN	0	-0.084	-0.042	31.541	0.080	0.080	0.000	0.000	0.000	0.000
199	A	205	VAL	0	-0.057	-0.031	26.322	-0.183	-0.183	0.000	0.000	0.000	0.000
200	A	206	CYS	0	-0.008	0.002	29.725	0.012	0.012	0.000	0.000	0.000	0.000
201	A	207	LEU	0	-0.046	-0.010	25.401	-0.368	-0.368	0.000	0.000	0.000	0.000
202	A	208	THR	0	0.030	-0.013	29.549	0.310	0.310	0.000	0.000	0.000	0.000
203	A	209	ASP	-1	-0.743	-0.870	31.656	-8.758	-8.758	0.000	0.000	0.000	0.000
204	A	210	GLU	-1	-0.982	-0.978	31.118	-9.197	-9.197	0.000	0.000	0.000	0.000
205	A	211	ASP	-1	-0.771	-0.852	27.594	-10.653	-10.653	0.000	0.000	0.000	0.000
206	A	212	LEU	0	0.010	0.001	27.330	-0.456	-0.456	0.000	0.000	0.000	0.000
207	A	213	LEU	0	-0.036	-0.012	28.790	-0.167	-0.167	0.000	0.000	0.000	0.000
208	A	214	GLU	-1	-0.869	-0.928	24.771	-11.756	-11.756	0.000	0.000	0.000	0.000
209	A	215	LEU	0	0.017	-0.001	22.783	-0.343	-0.343	0.000	0.000	0.000	0.000
210	A	216	ARG	1	0.846	0.935	24.619	9.204	9.204	0.000	0.000	0.000	0.000
211	A	217	ASN	0	-0.009	0.004	26.984	0.110	0.110	0.000	0.000	0.000	0.000
212	A	218	SER	0	-0.016	-0.004	21.454	-0.327	-0.327	0.000	0.000	0.000	0.000
213	A	219	LYS	1	0.904	0.934	19.150	12.548	12.548	0.000	0.000	0.000	0.000
214	A	220	GLY	0	0.068	0.050	18.380	-0.550	-0.550	0.000	0.000	0.000	0.000
215	A	221	LYS	1	0.850	0.930	15.033	19.167	19.167	0.000	0.000	0.000	0.000
216	A	222	HIS	0	0.016	-0.004	17.055	1.042	1.042	0.000	0.000	0.000	0.000
217	A	223	ALA	0	0.021	0.021	21.680	0.532	0.532	0.000	0.000	0.000	0.000
218	A	224	ALA	0	0.004	-0.003	23.885	0.398	0.398	0.000	0.000	0.000	0.000
219	A	225	PHE	0	0.019	-0.003	23.957	0.324	0.324	0.000	0.000	0.000	0.000
220	A	226	LEU	0	0.014	0.006	21.184	0.227	0.227	0.000	0.000	0.000	0.000
221	A	227	TYR	0	0.027	0.007	25.800	0.431	0.431	0.000	0.000	0.000	0.000
222	A	228	GLU	-1	-0.834	-0.902	29.010	-8.902	-8.902	0.000	0.000	0.000	0.000
223	A	229	MET	0	0.000	0.013	25.135	0.237	0.237	0.000	0.000	0.000	0.000
224	A	230	CYS	0	-0.044	-0.029	28.047	0.200	0.200	0.000	0.000	0.000	0.000
225	A	231	LYS	1	0.808	0.899	31.033	9.192	9.192	0.000	0.000	0.000	0.000
226	A	232	PHE	0	0.011	0.012	34.582	0.249	0.249	0.000	0.000	0.000	0.000
227	A	233	TYR	0	0.020	-0.014	29.661	0.263	0.263	0.000	0.000	0.000	0.000
228	A	234	ARG	1	0.774	0.862	33.977	8.294	8.294	0.000	0.000	0.000	0.000
229	A	235	ASP	-1	-0.876	-0.939	35.496	-7.727	-7.727	0.000	0.000	0.000	0.000
230	A	236	TRP	0	-0.033	-0.004	37.091	0.334	0.334	0.000	0.000	0.000	0.000
231	A	237	HIS	0	-0.012	-0.015	33.139	0.070	0.070	0.000	0.000	0.000	0.000
232	A	238	ALA	0	-0.014	-0.001	38.183	0.162	0.162	0.000	0.000	0.000	0.000
233	A	239	LYS	1	0.863	0.931	40.830	7.513	7.513	0.000	0.000	0.000	0.000
234	A	240	SER	0	-0.060	-0.012	40.778	0.248	0.248	0.000	0.000	0.000	0.000
235	A	241	ASP	-1	-0.872	-0.954	38.996	-8.011	-8.011	0.000	0.000	0.000	0.000
236	A	242	GLY	0	-0.012	0.011	41.118	0.038	0.038	0.000	0.000	0.000	0.000
237	A	243	PHE	0	-0.062	-0.031	33.627	0.012	0.012	0.000	0.000	0.000	0.000
238	A	244	HIS	0	0.002	-0.005	38.084	-0.149	-0.149	0.000	0.000	0.000	0.000
239	A	245	GLY	0	0.048	0.008	34.000	-0.146	-0.146	0.000	0.000	0.000	0.000
240	A	246	ILE	0	-0.060	-0.025	28.278	0.120	0.120	0.000	0.000	0.000	0.000
241	A	247	PHE	0	0.054	0.016	31.507	-0.142	-0.142	0.000	0.000	0.000	0.000
242	A	248	LEU	0	-0.047	-0.026	25.124	-0.280	-0.280	0.000	0.000	0.000	0.000
243	A	249	HIS	0	0.075	0.050	27.810	-0.196	-0.196	0.000	0.000	0.000	0.000
244	A	250	ASP	-1	-0.751	-0.883	23.998	-12.096	-12.096	0.000	0.000	0.000	0.000
245	A	251	PRO	0	-0.004	-0.006	21.650	-0.574	-0.574	0.000	0.000	0.000	0.000
246	A	252	VAL	0	0.002	0.017	21.567	-0.722	-0.722	0.000	0.000	0.000	0.000
247	A	253	SER	0	-0.003	-0.006	23.149	-0.358	-0.358	0.000	0.000	0.000	0.000
248	A	254	PHE	0	0.074	0.018	14.104	-0.591	-0.591	0.000	0.000	0.000	0.000
249	A	255	THR	0	-0.059	-0.052	18.465	-1.057	-1.057	0.000	0.000	0.000	0.000
250	A	256	ALA	0	-0.005	0.000	19.760	-0.369	-0.369	0.000	0.000	0.000	0.000
251	A	257	VAL	0	-0.041	-0.013	16.611	-0.033	-0.033	0.000	0.000	0.000	0.000
252	A	258	LEU	0	-0.051	-0.030	12.591	-0.803	-0.803	0.000	0.000	0.000	0.000
253	A	259	HIS	1	0.758	0.872	13.943	17.946	17.946	0.000	0.000	0.000	0.000
254	A	260	PRO	0	0.070	0.045	18.395	0.887	0.887	0.000	0.000	0.000	0.000
255	A	261	GLU	-1	-0.819	-0.902	18.222	-15.975	-15.975	0.000	0.000	0.000	0.000
256	A	262	TYR	0	-0.072	-0.034	17.657	0.151	0.151	0.000	0.000	0.000	0.000
257	A	263	PHE	0	0.018	0.011	22.271	0.525	0.525	0.000	0.000	0.000	0.000
258	A	264	THR	0	-0.025	0.014	26.268	0.015	0.015	0.000	0.000	0.000	0.000
259	A	265	PHE	0	0.037	0.011	24.558	0.100	0.100	0.000	0.000	0.000	0.000
260	A	266	LYS	1	0.899	0.967	30.423	9.059	9.059	0.000	0.000	0.000	0.000
261	A	267	LYS	1	0.887	0.945	30.337	10.191	10.191	0.000	0.000	0.000	0.000
262	A	268	GLY	0	0.039	0.004	33.875	0.269	0.269	0.000	0.000	0.000	0.000
263	A	269	VAL	0	-0.028	0.010	35.732	-0.255	-0.255	0.000	0.000	0.000	0.000
264	A	270	VAL	0	-0.025	-0.016	35.066	0.139	0.139	0.000	0.000	0.000	0.000
265	A	271	ARG	1	0.786	0.858	37.858	7.583	7.583	0.000	0.000	0.000	0.000
266	A	272	VAL	0	-0.016	-0.016	37.538	-0.063	-0.063	0.000	0.000	0.000	0.000
267	A	273	GLU	-1	-0.847	-0.891	40.665	-6.667	-6.667	0.000	0.000	0.000	0.000
268	A	274	THR	0	-0.017	-0.022	42.561	-0.080	-0.080	0.000	0.000	0.000	0.000
269	A	275	GLN	0	-0.062	-0.038	44.694	0.174	0.174	0.000	0.000	0.000	0.000
270	A	276	GLY	0	0.051	0.028	48.183	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	277	ILE	0	-0.024	-0.026	48.743	-0.117	-0.117	0.000	0.000	0.000	0.000
272	A	278	CYS	0	-0.025	-0.005	46.226	-0.041	-0.041	0.000	0.000	0.000	0.000
273	A	279	THR	0	0.002	-0.002	43.655	-0.156	-0.156	0.000	0.000	0.000	0.000
274	A	280	GLY	0	0.043	0.002	40.532	-0.044	-0.044	0.000	0.000	0.000	0.000
275	A	281	HIS	0	-0.088	-0.039	39.800	-0.142	-0.142	0.000	0.000	0.000	0.000
276	A	282	THR	0	-0.001	0.009	36.031	-0.077	-0.077	0.000	0.000	0.000	0.000
277	A	283	LEU	0	0.023	0.022	39.374	0.016	0.016	0.000	0.000	0.000	0.000
278	A	284	MET	0	-0.012	0.004	35.218	-0.106	-0.106	0.000	0.000	0.000	0.000
279	A	285	ASP	-1	-0.808	-0.886	39.747	-7.218	-7.218	0.000	0.000	0.000	0.000
280	A	286	GLN	0	-0.011	-0.029	38.287	-0.345	-0.345	0.000	0.000	0.000	0.000
281	A	287	GLY	0	0.005	0.006	40.103	-0.102	-0.102	0.000	0.000	0.000	0.000
282	A	288	LEU	0	-0.067	-0.033	40.972	0.109	0.109	0.000	0.000	0.000	0.000
283	A	289	LYS	1	0.931	0.971	44.277	6.453	6.453	0.000	0.000	0.000	0.000
284	A	290	LYS	1	0.959	0.987	47.396	6.485	6.485	0.000	0.000	0.000	0.000
285	A	291	TRP	0	0.005	-0.018	46.057	0.269	0.269	0.000	0.000	0.000	0.000
286	A	292	ASN	0	-0.021	-0.018	51.206	0.030	0.030	0.000	0.000	0.000	0.000
287	A	293	SER	0	-0.024	-0.010	53.154	0.121	0.121	0.000	0.000	0.000	0.000
288	A	294	GLU	-1	-0.908	-0.955	48.967	-6.739	-6.739	0.000	0.000	0.000	0.000
289	A	295	ASN	0	0.012	0.007	46.965	0.011	0.011	0.000	0.000	0.000	0.000
290	A	296	PRO	0	0.038	0.008	46.163	-0.088	-0.088	0.000	0.000	0.000	0.000
291	A	297	TRP	0	0.002	-0.007	41.147	-0.054	-0.054	0.000	0.000	0.000	0.000
292	A	298	SER	0	0.016	0.010	42.875	-0.158	-0.158	0.000	0.000	0.000	0.000
293	A	299	GLY	0	-0.007	0.000	43.572	-0.029	-0.029	0.000	0.000	0.000	0.000
294	A	300	TYR	0	-0.019	-0.005	38.806	-0.169	-0.169	0.000	0.000	0.000	0.000
295	A	301	LYS	1	0.963	0.985	33.899	9.307	9.307	0.000	0.000	0.000	0.000
296	A	302	PRO	0	-0.028	0.004	34.814	-0.048	-0.048	0.000	0.000	0.000	0.000
297	A	303	ILE	0	0.059	0.039	31.184	-0.341	-0.341	0.000	0.000	0.000	0.000
298	A	304	SER	0	-0.050	-0.044	28.118	0.324	0.324	0.000	0.000	0.000	0.000
299	A	305	VAL	0	0.038	0.028	30.089	-0.144	-0.144	0.000	0.000	0.000	0.000
300	A	306	ALA	0	0.012	0.003	28.007	0.031	0.031	0.000	0.000	0.000	0.000
301	A	307	TRP	0	-0.047	-0.038	29.977	0.345	0.345	0.000	0.000	0.000	0.000
302	A	308	THR	0	-0.052	-0.038	30.954	0.254	0.254	0.000	0.000	0.000	0.000
303	A	309	VAL	0	0.062	0.020	26.248	-0.384	-0.384	0.000	0.000	0.000	0.000
304	A	310	ASP	-1	-0.805	-0.883	24.907	-11.493	-11.493	0.000	0.000	0.000	0.000
305	A	311	VAL	0	0.058	0.021	25.356	-0.532	-0.532	0.000	0.000	0.000	0.000
306	A	312	PRO	0	0.001	0.002	25.891	-0.320	-0.320	0.000	0.000	0.000	0.000
307	A	313	LYS	1	0.820	0.902	21.404	11.965	11.965	0.000	0.000	0.000	0.000
308	A	314	VAL	0	0.026	0.010	20.970	-0.769	-0.769	0.000	0.000	0.000	0.000
309	A	315	ILE	0	0.048	0.028	21.821	-0.513	-0.513	0.000	0.000	0.000	0.000
310	A	316	SER	0	-0.045	-0.010	20.044	-0.481	-0.481	0.000	0.000	0.000	0.000
311	A	317	PHE	0	-0.027	-0.028	13.631	-0.866	-0.866	0.000	0.000	0.000	0.000
312	A	318	ILE	0	0.033	0.012	17.603	-0.703	-0.703	0.000	0.000	0.000	0.000
313	A	319	LYS	1	0.847	0.893	19.715	11.195	11.195	0.000	0.000	0.000	0.000
314	A	320	LYS	1	0.917	0.960	11.660	20.063	20.063	0.000	0.000	0.000	0.000
315	A	321	LEU	0	-0.030	-0.016	12.795	-0.804	-0.804	0.000	0.000	0.000	0.000
316	A	322	LEU	0	-0.003	0.004	16.137	-0.176	-0.176	0.000	0.000	0.000	0.000
317	A	323	MET	0	-0.047	-0.021	18.970	0.499	0.499	0.000	0.000	0.000	0.000
318	A	324	ALA	0	-0.003	0.009	13.622	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	325	PRO	-1	-0.842	-0.886	13.701	-19.733	-19.733	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLN)