FMO DATABASE

FMODB ID: RQLJ8

Calculation Name: 1CZF-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | zinc ion

Ligand 3-letter code: NAG | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CZF

Chain ID: A

ChEMBL ID:

UniProt ID: P26214

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	331
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4748400.149869
FMO2-HF: Nuclear repulsion	4624046.59244
FMO2-HF: Total energy	-124353.557429
FMO2-MP2: Total energy	-124712.686738

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:28:ASP)

Summations of interaction energy for fragment #1(A:28:ASP)

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.
-50.818	-44.298	14.196	-10.389	-10.327	-0.087

Interaction energy analysis for fragmet #1(A:28:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.120 / q_NPA : -0.063

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	30	CYS	0	-0.097	-0.022	1.807	-25.344	-23.883	10.182	-6.249	-5.394	-0.071
17	A	44	LYS	1	0.954	0.983	2.898	-18.101	-15.082	0.357	-1.619	-1.757	0.013
18	A	46	SER	0	0.115	0.056	2.132	-8.931	-7.188	3.656	-2.470	-2.929	-0.029
19	A	47	THR	0	-0.082	-0.053	3.931	6.443	6.740	0.001	-0.051	-0.247	0.000
4	A	31	THR	0	0.021	0.006	5.466	-0.297	-0.297	0.000	0.000	0.000	0.000
5	A	32	PHE	0	-0.038	-0.013	6.549	0.741	0.741	0.000	0.000	0.000	0.000
6	A	33	THR	0	0.078	0.035	11.442	-0.140	-0.140	0.000	0.000	0.000	0.000
7	A	34	THR	0	0.030	0.011	14.377	0.119	0.119	0.000	0.000	0.000	0.000
8	A	35	ALA	0	0.082	0.031	14.387	-0.095	-0.095	0.000	0.000	0.000	0.000
9	A	36	ALA	0	-0.010	0.003	15.033	-0.067	-0.067	0.000	0.000	0.000	0.000
10	A	37	ALA	0	-0.008	-0.010	11.468	0.148	0.148	0.000	0.000	0.000	0.000
11	A	38	ALA	0	0.035	0.018	10.266	0.147	0.147	0.000	0.000	0.000	0.000
12	A	39	LYS	1	0.875	0.929	10.501	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	40	ALA	0	-0.021	-0.012	11.471	0.022	0.022	0.000	0.000	0.000	0.000
14	A	41	GLY	0	-0.002	-0.007	7.272	0.677	0.677	0.000	0.000	0.000	0.000
15	A	42	LYS	1	0.780	0.884	6.125	1.018	1.018	0.000	0.000	0.000	0.000
16	A	43	ALA	0	0.058	0.039	6.618	-2.058	-2.058	0.000	0.000	0.000	0.000
20	A	48	ILE	0	0.002	0.012	6.022	-1.138	-1.138	0.000	0.000	0.000	0.000
21	A	49	THR	0	0.030	0.026	8.390	0.727	0.727	0.000	0.000	0.000	0.000
22	A	50	LEU	0	-0.036	-0.027	10.877	0.433	0.433	0.000	0.000	0.000	0.000
23	A	51	ASN	0	-0.014	-0.014	13.647	0.339	0.339	0.000	0.000	0.000	0.000
24	A	52	ASN	0	-0.029	-0.032	15.809	0.201	0.201	0.000	0.000	0.000	0.000
25	A	53	ILE	0	-0.021	0.009	13.940	0.127	0.127	0.000	0.000	0.000	0.000
26	A	54	GLU	-1	-0.852	-0.898	18.463	-0.292	-0.292	0.000	0.000	0.000	0.000
27	A	55	VAL	0	-0.064	-0.043	19.442	0.048	0.048	0.000	0.000	0.000	0.000
28	A	56	PRO	0	-0.023	-0.023	20.623	0.023	0.023	0.000	0.000	0.000	0.000
29	A	57	ALA	0	0.049	0.026	23.793	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	58	GLY	0	0.051	0.041	26.194	0.024	0.024	0.000	0.000	0.000	0.000
31	A	59	THR	0	-0.098	-0.044	20.822	0.028	0.028	0.000	0.000	0.000	0.000
32	A	60	THR	0	-0.052	-0.030	19.806	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	61	LEU	0	-0.007	-0.012	15.335	0.063	0.063	0.000	0.000	0.000	0.000
34	A	62	ASP	-1	-0.791	-0.880	16.772	-0.899	-0.899	0.000	0.000	0.000	0.000
35	A	63	LEU	0	0.003	0.005	12.165	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	64	THR	0	-0.019	-0.032	14.155	-0.235	-0.235	0.000	0.000	0.000	0.000
37	A	65	GLY	0	0.002	0.005	13.627	0.009	0.009	0.000	0.000	0.000	0.000
38	A	66	LEU	0	-0.039	-0.018	9.725	-0.191	-0.191	0.000	0.000	0.000	0.000
39	A	67	THR	0	0.004	-0.017	6.566	1.130	1.130	0.000	0.000	0.000	0.000
40	A	68	SER	0	0.044	0.043	8.928	-0.677	-0.677	0.000	0.000	0.000	0.000
41	A	69	GLY	0	-0.020	-0.001	9.158	-0.747	-0.747	0.000	0.000	0.000	0.000
42	A	70	THR	0	-0.087	-0.047	7.229	-1.904	-1.904	0.000	0.000	0.000	0.000
43	A	71	LYS	1	0.952	0.979	7.792	8.033	8.033	0.000	0.000	0.000	0.000
44	A	72	VAL	0	0.005	-0.007	9.145	-1.025	-1.025	0.000	0.000	0.000	0.000
45	A	73	ILE	0	0.003	0.014	11.325	0.385	0.385	0.000	0.000	0.000	0.000
46	A	74	PHE	0	0.028	0.010	13.944	0.057	0.057	0.000	0.000	0.000	0.000
47	A	75	GLU	-1	-0.859	-0.934	14.958	-1.891	-1.891	0.000	0.000	0.000	0.000
48	A	76	GLY	0	-0.002	0.005	17.735	0.121	0.121	0.000	0.000	0.000	0.000
49	A	77	THR	0	0.008	-0.010	21.008	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	78	THR	0	-0.040	-0.009	19.254	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	79	THR	0	0.024	0.005	21.255	0.012	0.012	0.000	0.000	0.000	0.000
52	A	80	PHE	0	0.062	0.022	21.922	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	81	GLN	0	-0.001	-0.003	25.243	0.043	0.043	0.000	0.000	0.000	0.000
54	A	82	TYR	0	-0.017	-0.002	27.677	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	83	GLU	-1	-0.881	-0.956	30.090	-0.116	-0.116	0.000	0.000	0.000	0.000
56	A	84	GLU	-1	-0.874	-0.927	32.042	-0.233	-0.233	0.000	0.000	0.000	0.000
57	A	85	TRP	0	0.002	0.001	24.498	0.028	0.028	0.000	0.000	0.000	0.000
58	A	86	ALA	0	0.026	0.000	31.183	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	87	GLY	0	0.006	0.033	27.202	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	88	PRO	0	-0.081	-0.024	23.153	0.045	0.045	0.000	0.000	0.000	0.000
61	A	89	LEU	0	0.035	0.007	23.903	0.022	0.022	0.000	0.000	0.000	0.000
62	A	90	ILE	0	-0.026	-0.011	18.256	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	91	SER	0	-0.023	0.003	19.183	0.033	0.033	0.000	0.000	0.000	0.000
64	A	92	MET	0	-0.036	-0.015	14.395	-0.185	-0.185	0.000	0.000	0.000	0.000
65	A	93	SER	0	0.049	0.031	15.734	0.091	0.091	0.000	0.000	0.000	0.000
66	A	94	GLY	0	0.001	0.003	13.733	-0.257	-0.257	0.000	0.000	0.000	0.000
67	A	95	GLU	-1	-0.850	-0.934	13.676	-1.637	-1.637	0.000	0.000	0.000	0.000
68	A	96	HIS	1	0.815	0.896	13.186	1.898	1.898	0.000	0.000	0.000	0.000
69	A	97	ILE	0	-0.033	0.001	11.202	-0.655	-0.655	0.000	0.000	0.000	0.000
70	A	98	THR	0	-0.014	-0.007	12.214	0.529	0.529	0.000	0.000	0.000	0.000
71	A	99	VAL	0	0.000	-0.006	13.113	-0.502	-0.502	0.000	0.000	0.000	0.000
72	A	100	THR	0	-0.008	-0.003	14.577	0.265	0.265	0.000	0.000	0.000	0.000
73	A	101	GLY	0	0.058	0.016	16.721	-0.084	-0.084	0.000	0.000	0.000	0.000
74	A	102	ALA	0	-0.004	0.012	17.425	0.027	0.027	0.000	0.000	0.000	0.000
75	A	103	SER	0	-0.008	-0.013	19.124	0.151	0.151	0.000	0.000	0.000	0.000
76	A	104	GLY	0	-0.003	-0.005	22.519	0.013	0.013	0.000	0.000	0.000	0.000
77	A	105	HIS	0	-0.072	-0.008	20.477	0.050	0.050	0.000	0.000	0.000	0.000
78	A	106	LEU	0	-0.015	-0.010	22.405	0.055	0.055	0.000	0.000	0.000	0.000
79	A	107	ILE	0	-0.007	0.004	20.220	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	108	ASN	0	0.007	-0.001	23.629	0.045	0.045	0.000	0.000	0.000	0.000
81	A	109	CYS	0	-0.020	-0.010	25.663	0.009	0.009	0.000	0.000	0.000	0.000
82	A	110	ASP	-1	-0.876	-0.939	27.873	-0.325	-0.325	0.000	0.000	0.000	0.000
83	A	111	GLY	0	0.065	0.024	31.313	0.037	0.037	0.000	0.000	0.000	0.000
84	A	112	ALA	0	0.014	0.016	33.316	0.027	0.027	0.000	0.000	0.000	0.000
85	A	113	ARG	1	0.744	0.878	28.679	0.405	0.405	0.000	0.000	0.000	0.000
86	A	114	TRP	0	-0.068	-0.063	29.348	0.022	0.022	0.000	0.000	0.000	0.000
87	A	115	TRP	0	-0.049	0.002	34.544	0.019	0.019	0.000	0.000	0.000	0.000
88	A	116	ASP	-1	-0.760	-0.893	38.673	-0.240	-0.240	0.000	0.000	0.000	0.000
89	A	117	GLY	0	-0.026	-0.012	42.167	0.018	0.018	0.000	0.000	0.000	0.000
90	A	118	LYS	1	0.860	0.947	42.414	0.211	0.211	0.000	0.000	0.000	0.000
91	A	119	GLY	0	0.074	0.057	38.873	0.000	0.000	0.000	0.000	0.000	0.000
92	A	120	THR	0	-0.015	-0.028	37.233	0.009	0.009	0.000	0.000	0.000	0.000
93	A	121	SER	0	-0.065	-0.020	39.113	0.023	0.023	0.000	0.000	0.000	0.000
94	A	122	GLY	0	-0.050	-0.041	41.209	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	123	LYS	1	0.833	0.923	37.966	0.228	0.228	0.000	0.000	0.000	0.000
96	A	124	LYS	1	0.894	0.952	35.174	0.206	0.206	0.000	0.000	0.000	0.000
97	A	125	LYS	1	0.812	0.901	33.717	0.296	0.296	0.000	0.000	0.000	0.000
98	A	126	PRO	0	-0.023	0.013	28.218	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	127	LYS	1	0.963	0.973	28.546	0.488	0.488	0.000	0.000	0.000	0.000
100	A	128	PHE	0	0.025	0.000	22.814	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	129	PHE	0	0.015	-0.006	18.220	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	130	TYR	0	-0.012	-0.018	22.560	0.063	0.063	0.000	0.000	0.000	0.000
103	A	131	ALA	0	0.040	0.018	20.717	-0.127	-0.127	0.000	0.000	0.000	0.000
104	A	132	HIS	0	-0.020	0.010	21.200	0.092	0.092	0.000	0.000	0.000	0.000
105	A	133	GLY	0	0.044	0.021	20.702	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	134	LEU	0	-0.057	-0.033	15.788	-0.159	-0.159	0.000	0.000	0.000	0.000
107	A	135	ASP	-1	-0.743	-0.875	18.174	-1.261	-1.261	0.000	0.000	0.000	0.000
108	A	136	SER	0	-0.045	-0.047	17.822	-0.282	-0.282	0.000	0.000	0.000	0.000
109	A	137	SER	0	-0.054	-0.031	16.581	-0.419	-0.419	0.000	0.000	0.000	0.000
110	A	138	SER	0	-0.003	-0.003	16.950	0.153	0.153	0.000	0.000	0.000	0.000
111	A	139	ILE	0	-0.029	-0.014	17.432	-0.260	-0.260	0.000	0.000	0.000	0.000
112	A	140	THR	0	0.011	-0.004	19.047	0.223	0.223	0.000	0.000	0.000	0.000
113	A	141	GLY	0	0.003	-0.004	20.355	-0.124	-0.124	0.000	0.000	0.000	0.000
114	A	142	LEU	0	-0.051	-0.018	18.809	0.027	0.027	0.000	0.000	0.000	0.000
115	A	143	ASN	0	-0.016	-0.008	22.816	0.130	0.130	0.000	0.000	0.000	0.000
116	A	144	ILE	0	0.007	-0.001	23.421	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	145	LYS	1	0.827	0.911	26.737	0.552	0.552	0.000	0.000	0.000	0.000
118	A	146	ASN	0	-0.028	-0.040	29.192	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	147	THR	0	0.019	-0.003	28.319	0.011	0.011	0.000	0.000	0.000	0.000
120	A	148	PRO	0	0.001	-0.007	29.706	0.025	0.025	0.000	0.000	0.000	0.000
121	A	149	LEU	0	-0.001	0.001	31.815	0.038	0.038	0.000	0.000	0.000	0.000
122	A	150	MET	0	-0.026	0.028	31.108	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	151	ALA	0	-0.022	0.002	28.389	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	152	PHE	0	0.007	-0.004	22.244	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	153	SER	0	-0.022	-0.016	26.096	0.075	0.075	0.000	0.000	0.000	0.000
126	A	154	VAL	0	-0.028	-0.018	24.935	-0.091	-0.091	0.000	0.000	0.000	0.000
127	A	155	GLN	0	-0.013	-0.012	25.053	0.124	0.124	0.000	0.000	0.000	0.000
128	A	156	ALA	0	-0.010	-0.001	22.068	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	157	ASN	0	-0.027	-0.019	22.916	0.142	0.142	0.000	0.000	0.000	0.000
130	A	158	ASP	-1	-0.851	-0.899	22.051	-1.588	-1.588	0.000	0.000	0.000	0.000
131	A	159	ILE	0	-0.028	0.009	20.963	-0.154	-0.154	0.000	0.000	0.000	0.000
132	A	160	THR	0	-0.006	-0.002	21.608	0.163	0.163	0.000	0.000	0.000	0.000
133	A	161	PHE	0	0.016	0.002	21.879	-0.174	-0.174	0.000	0.000	0.000	0.000
134	A	162	THR	0	-0.018	-0.024	23.265	0.070	0.070	0.000	0.000	0.000	0.000
135	A	163	ASP	-1	-0.873	-0.939	24.195	-1.212	-1.212	0.000	0.000	0.000	0.000
136	A	164	VAL	0	-0.071	-0.019	23.683	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	165	THR	0	0.007	0.007	26.278	0.105	0.105	0.000	0.000	0.000	0.000
138	A	166	ILE	0	-0.020	-0.015	27.940	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	167	ASN	0	0.011	0.004	30.216	0.078	0.078	0.000	0.000	0.000	0.000
140	A	168	ASN	0	0.046	0.015	32.305	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	169	ALA	0	0.087	0.053	34.727	0.034	0.034	0.000	0.000	0.000	0.000
142	A	170	ASP	-1	-0.810	-0.883	35.970	-0.414	-0.414	0.000	0.000	0.000	0.000
143	A	171	GLY	0	0.017	-0.006	37.833	0.029	0.029	0.000	0.000	0.000	0.000
144	A	172	ASP	-1	-0.823	-0.880	39.045	-0.377	-0.377	0.000	0.000	0.000	0.000
145	A	173	THR	0	-0.104	-0.051	42.122	0.024	0.024	0.000	0.000	0.000	0.000
146	A	174	GLN	0	-0.024	-0.023	38.556	0.001	0.001	0.000	0.000	0.000	0.000
147	A	175	GLY	0	0.001	0.018	41.360	0.008	0.008	0.000	0.000	0.000	0.000
148	A	176	GLY	0	0.009	-0.008	38.673	0.004	0.004	0.000	0.000	0.000	0.000
149	A	177	HIS	0	0.024	-0.002	38.907	0.011	0.011	0.000	0.000	0.000	0.000
150	A	178	ASN	0	-0.016	-0.003	37.541	0.019	0.019	0.000	0.000	0.000	0.000
151	A	179	THR	0	-0.006	-0.015	34.337	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	180	ASP	-1	-0.799	-0.894	33.566	-0.509	-0.509	0.000	0.000	0.000	0.000
153	A	181	ALA	0	-0.020	-0.003	31.559	-0.036	-0.036	0.000	0.000	0.000	0.000
154	A	182	PHE	0	0.023	-0.019	26.505	-0.075	-0.075	0.000	0.000	0.000	0.000
155	A	183	ASP	-1	-0.833	-0.907	30.167	-0.550	-0.550	0.000	0.000	0.000	0.000
156	A	184	VAL	0	-0.017	-0.023	29.564	-0.061	-0.061	0.000	0.000	0.000	0.000
157	A	185	GLY	0	0.019	0.014	30.113	0.063	0.063	0.000	0.000	0.000	0.000
158	A	186	ASN	0	-0.058	-0.042	29.551	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	187	SER	0	0.047	0.023	27.699	-0.065	-0.065	0.000	0.000	0.000	0.000
160	A	188	VAL	0	-0.014	0.002	27.498	0.059	0.059	0.000	0.000	0.000	0.000
161	A	189	GLY	0	0.025	0.020	27.093	-0.074	-0.074	0.000	0.000	0.000	0.000
162	A	190	VAL	0	-0.040	-0.023	26.289	-0.080	-0.080	0.000	0.000	0.000	0.000
163	A	191	ASN	0	0.008	0.003	25.039	0.147	0.147	0.000	0.000	0.000	0.000
164	A	192	ILE	0	-0.020	-0.013	26.445	-0.084	-0.084	0.000	0.000	0.000	0.000
165	A	193	ILE	0	0.024	0.013	26.320	0.075	0.075	0.000	0.000	0.000	0.000
166	A	194	LYS	1	0.901	0.955	28.295	0.796	0.796	0.000	0.000	0.000	0.000
167	A	195	PRO	0	-0.001	0.031	29.592	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	196	TRP	0	-0.002	-0.009	30.459	0.061	0.061	0.000	0.000	0.000	0.000
169	A	197	VAL	0	0.007	-0.012	31.710	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	198	HIS	0	-0.046	-0.031	34.021	0.019	0.019	0.000	0.000	0.000	0.000
171	A	199	ASN	0	-0.087	-0.067	34.777	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	200	GLN	0	0.000	-0.015	36.755	0.006	0.006	0.000	0.000	0.000	0.000
173	A	201	ASP	-1	-0.763	-0.885	37.401	-0.378	-0.378	0.000	0.000	0.000	0.000
174	A	202	ASP	-1	-0.775	-0.824	37.375	-0.452	-0.452	0.000	0.000	0.000	0.000
175	A	203	CYS	0	-0.072	-0.035	35.468	-0.075	-0.075	0.000	0.000	0.000	0.000
176	A	204	LEU	0	0.000	-0.010	32.531	-0.055	-0.055	0.000	0.000	0.000	0.000
177	A	205	ALA	0	0.052	0.035	34.099	0.040	0.040	0.000	0.000	0.000	0.000
178	A	206	VAL	0	0.008	0.007	33.898	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	207	ASN	0	-0.030	-0.021	33.167	0.055	0.055	0.000	0.000	0.000	0.000
180	A	208	SER	0	0.007	-0.004	34.161	0.020	0.020	0.000	0.000	0.000	0.000
181	A	209	GLY	0	-0.023	-0.008	32.383	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	210	GLU	-1	-0.913	-0.970	32.013	-0.513	-0.513	0.000	0.000	0.000	0.000
183	A	211	ASN	0	-0.024	-0.006	31.035	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	212	ILE	0	-0.012	0.008	30.753	-0.067	-0.067	0.000	0.000	0.000	0.000
185	A	213	TRP	0	-0.047	-0.035	28.934	0.014	0.014	0.000	0.000	0.000	0.000
186	A	214	PHE	0	0.016	-0.001	30.900	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	215	THR	0	-0.005	-0.011	31.449	0.049	0.049	0.000	0.000	0.000	0.000
188	A	216	GLY	0	0.021	0.005	32.695	-0.051	-0.051	0.000	0.000	0.000	0.000
189	A	217	GLY	0	-0.007	0.002	33.885	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	218	THR	0	-0.061	-0.032	34.657	0.051	0.051	0.000	0.000	0.000	0.000
191	A	220	ILE	0	0.024	0.002	37.988	0.031	0.031	0.000	0.000	0.000	0.000
192	A	221	GLY	0	0.042	0.027	39.044	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	222	GLY	0	-0.014	0.014	39.306	0.018	0.018	0.000	0.000	0.000	0.000
194	A	223	HIS	0	-0.016	-0.022	40.020	0.016	0.016	0.000	0.000	0.000	0.000
195	A	224	GLY	0	0.054	0.043	40.738	0.013	0.013	0.000	0.000	0.000	0.000
196	A	225	LEU	0	-0.034	-0.027	36.833	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	226	SER	0	0.004	-0.017	38.603	0.031	0.031	0.000	0.000	0.000	0.000
198	A	227	ILE	0	-0.012	0.007	38.130	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	228	GLY	0	0.006	-0.006	38.947	0.029	0.029	0.000	0.000	0.000	0.000
200	A	229	SER	0	-0.067	-0.052	39.907	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	230	VAL	0	-0.018	0.007	39.754	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	231	GLY	0	0.034	0.000	41.462	0.020	0.020	0.000	0.000	0.000	0.000
203	A	232	ASP	-1	-0.895	-0.959	41.835	-0.273	-0.273	0.000	0.000	0.000	0.000
204	A	233	ARG	1	0.895	0.967	35.453	0.421	0.421	0.000	0.000	0.000	0.000
205	A	234	SER	0	-0.030	-0.022	34.687	0.009	0.009	0.000	0.000	0.000	0.000
206	A	235	ASN	0	0.002	-0.013	33.522	0.021	0.021	0.000	0.000	0.000	0.000
207	A	236	ASN	0	0.007	0.010	37.186	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	237	VAL	0	0.035	0.022	37.406	0.021	0.021	0.000	0.000	0.000	0.000
209	A	238	VAL	0	-0.008	0.000	36.894	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	239	LYS	1	0.825	0.905	36.667	0.517	0.517	0.000	0.000	0.000	0.000
211	A	240	ASN	0	0.017	-0.001	35.029	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	241	VAL	0	-0.007	-0.004	35.388	-0.043	-0.043	0.000	0.000	0.000	0.000
213	A	242	THR	0	0.005	0.015	35.656	0.041	0.041	0.000	0.000	0.000	0.000
214	A	243	ILE	0	-0.006	-0.002	35.537	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	244	GLU	-1	-0.781	-0.901	35.878	-0.607	-0.607	0.000	0.000	0.000	0.000
216	A	245	HIS	0	-0.042	-0.001	37.185	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	246	SER	0	-0.018	-0.018	36.950	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	247	THR	0	-0.036	-0.017	38.874	0.038	0.038	0.000	0.000	0.000	0.000
219	A	248	VAL	0	-0.001	-0.001	39.949	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	249	SER	0	-0.031	-0.032	42.178	0.019	0.019	0.000	0.000	0.000	0.000
221	A	250	ASN	0	-0.037	-0.009	43.161	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	251	SER	0	0.009	0.001	42.572	-0.016	-0.016	0.000	0.000	0.000	0.000
223	A	252	GLU	-1	-0.772	-0.854	44.418	-0.325	-0.325	0.000	0.000	0.000	0.000
224	A	253	ASN	0	-0.090	-0.096	44.181	0.031	0.031	0.000	0.000	0.000	0.000
225	A	254	ALA	0	0.015	0.012	43.781	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	255	VAL	0	-0.013	-0.004	42.783	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	256	ARG	1	0.795	0.871	41.694	0.403	0.403	0.000	0.000	0.000	0.000
228	A	257	ILE	0	0.015	0.014	42.764	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	258	LYS	1	0.902	0.968	41.078	0.410	0.410	0.000	0.000	0.000	0.000
230	A	259	THR	0	-0.007	-0.012	43.880	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	260	ILE	0	0.008	-0.002	43.436	0.008	0.008	0.000	0.000	0.000	0.000
232	A	261	SER	0	-0.012	-0.010	47.421	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	262	GLY	0	-0.025	-0.021	50.676	0.006	0.006	0.000	0.000	0.000	0.000
234	A	263	ALA	0	0.001	0.032	45.817	0.003	0.003	0.000	0.000	0.000	0.000
235	A	264	THR	0	-0.047	-0.039	46.367	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	265	GLY	0	0.003	-0.017	43.421	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	266	SER	0	-0.068	-0.026	42.442	0.014	0.014	0.000	0.000	0.000	0.000
238	A	267	VAL	0	0.034	0.024	41.496	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	268	SER	0	-0.019	-0.012	41.259	0.018	0.018	0.000	0.000	0.000	0.000
240	A	269	GLU	-1	-0.770	-0.880	39.489	-0.509	-0.509	0.000	0.000	0.000	0.000
241	A	270	ILE	0	-0.027	0.006	39.955	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	271	THR	0	0.016	0.004	40.279	0.030	0.030	0.000	0.000	0.000	0.000
243	A	272	TYR	0	-0.022	-0.028	40.260	-0.026	-0.026	0.000	0.000	0.000	0.000
244	A	273	SER	0	0.007	-0.038	41.041	0.023	0.023	0.000	0.000	0.000	0.000
245	A	274	ASN	0	-0.057	-0.042	41.459	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	275	ILE	0	-0.034	0.004	40.432	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	276	VAL	0	0.012	0.010	43.142	0.026	0.026	0.000	0.000	0.000	0.000
248	A	277	MET	0	-0.034	0.007	44.052	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	278	SER	0	-0.015	-0.005	46.504	0.018	0.018	0.000	0.000	0.000	0.000
250	A	279	GLY	0	0.015	0.021	47.266	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	280	ILE	0	-0.020	-0.004	45.939	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	281	SER	0	0.037	-0.002	48.868	0.009	0.009	0.000	0.000	0.000	0.000
253	A	282	ASP	-1	-0.907	-0.926	49.146	-0.269	-0.269	0.000	0.000	0.000	0.000
254	A	283	TYR	0	-0.009	-0.027	48.799	0.016	0.016	0.000	0.000	0.000	0.000
255	A	284	GLY	0	0.050	0.024	48.284	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	285	VAL	0	-0.021	-0.011	47.718	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	286	VAL	0	-0.033	-0.011	47.305	0.018	0.018	0.000	0.000	0.000	0.000
258	A	287	ILE	0	0.027	0.020	47.350	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	288	GLN	0	-0.054	-0.045	48.559	0.009	0.009	0.000	0.000	0.000	0.000
260	A	289	GLN	0	0.033	0.019	48.668	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	290	ASP	-1	-0.740	-0.841	50.551	-0.240	-0.240	0.000	0.000	0.000	0.000
262	A	291	TYR	0	0.016	0.025	47.318	0.005	0.005	0.000	0.000	0.000	0.000
263	A	292	GLU	-1	-0.896	-0.955	49.131	-0.199	-0.199	0.000	0.000	0.000	0.000
264	A	293	ASP	-1	-0.915	-0.957	48.334	-0.203	-0.203	0.000	0.000	0.000	0.000
265	A	294	GLY	0	-0.046	-0.026	46.009	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	295	LYS	1	0.914	0.955	46.825	0.201	0.201	0.000	0.000	0.000	0.000
267	A	296	PRO	0	0.026	0.039	49.981	0.003	0.003	0.000	0.000	0.000	0.000
268	A	297	THR	0	-0.019	-0.039	52.056	0.013	0.013	0.000	0.000	0.000	0.000
269	A	298	GLY	0	-0.028	-0.019	55.318	0.010	0.010	0.000	0.000	0.000	0.000
270	A	299	LYS	1	0.840	0.908	56.163	0.180	0.180	0.000	0.000	0.000	0.000
271	A	300	PRO	0	-0.013	0.013	53.891	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	301	THR	0	-0.026	-0.014	51.882	0.009	0.009	0.000	0.000	0.000	0.000
273	A	302	ASN	0	-0.021	-0.045	52.338	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	303	GLY	0	0.019	0.029	50.339	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	304	VAL	0	-0.004	0.008	44.813	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	305	THR	0	0.004	0.005	46.032	0.011	0.011	0.000	0.000	0.000	0.000
277	A	306	ILE	0	-0.012	-0.017	46.112	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	307	GLN	0	-0.039	-0.028	45.974	0.008	0.008	0.000	0.000	0.000	0.000
279	A	308	ASP	-1	-0.842	-0.916	44.570	-0.393	-0.393	0.000	0.000	0.000	0.000
280	A	309	VAL	0	-0.043	-0.015	44.610	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	310	LYS	1	0.869	0.935	44.597	0.434	0.434	0.000	0.000	0.000	0.000
282	A	311	LEU	0	-0.035	-0.010	44.923	-0.019	-0.019	0.000	0.000	0.000	0.000
283	A	312	GLU	-1	-0.768	-0.857	44.253	-0.420	-0.420	0.000	0.000	0.000	0.000
284	A	313	SER	0	-0.006	-0.003	45.850	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	314	VAL	0	-0.020	0.009	45.304	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	315	THR	0	-0.032	-0.027	47.492	0.022	0.022	0.000	0.000	0.000	0.000
287	A	316	GLY	0	0.022	0.014	48.200	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	317	SER	0	-0.073	-0.041	50.397	0.010	0.010	0.000	0.000	0.000	0.000
289	A	318	VAL	0	0.008	0.004	50.526	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	319	ASP	-1	-0.853	-0.929	52.007	-0.277	-0.277	0.000	0.000	0.000	0.000
291	A	320	SER	0	-0.012	-0.022	54.479	0.003	0.003	0.000	0.000	0.000	0.000
292	A	321	GLY	0	-0.086	-0.044	56.920	0.009	0.009	0.000	0.000	0.000	0.000
293	A	322	ALA	0	0.022	0.040	52.746	0.004	0.004	0.000	0.000	0.000	0.000
294	A	323	THR	0	-0.088	-0.051	53.783	0.014	0.014	0.000	0.000	0.000	0.000
295	A	324	GLU	-1	-0.863	-0.935	53.149	-0.260	-0.260	0.000	0.000	0.000	0.000
296	A	325	ILE	0	0.029	0.002	52.510	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	326	TYR	0	-0.032	-0.040	52.544	0.016	0.016	0.000	0.000	0.000	0.000
298	A	327	LEU	0	0.038	0.003	51.805	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	328	LEU	0	-0.038	-0.011	53.127	0.014	0.014	0.000	0.000	0.000	0.000
300	A	329	CYS	0	-0.012	0.015	50.658	-0.023	-0.023	0.000	0.000	0.000	0.000
301	A	330	GLY	0	0.056	0.030	53.047	0.013	0.013	0.000	0.000	0.000	0.000
302	A	331	SER	0	-0.058	-0.055	54.661	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	332	GLY	0	0.009	0.009	56.112	0.004	0.004	0.000	0.000	0.000	0.000
304	A	333	SER	0	-0.009	-0.003	50.775	0.001	0.001	0.000	0.000	0.000	0.000
305	A	335	SER	0	-0.030	-0.014	50.818	0.011	0.011	0.000	0.000	0.000	0.000
306	A	336	ASP	-1	-0.911	-0.955	49.818	-0.326	-0.326	0.000	0.000	0.000	0.000
307	A	337	TRP	0	0.016	-0.014	49.291	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	338	THR	0	-0.036	-0.023	48.398	0.006	0.006	0.000	0.000	0.000	0.000
309	A	339	TRP	0	0.027	0.005	49.606	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	340	ASP	-1	-0.840	-0.919	49.757	-0.323	-0.323	0.000	0.000	0.000	0.000
311	A	341	ASP	-1	-0.954	-0.983	50.230	-0.334	-0.334	0.000	0.000	0.000	0.000
312	A	342	VAL	0	-0.022	0.001	49.966	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	343	LYS	1	0.911	0.948	51.620	0.295	0.295	0.000	0.000	0.000	0.000
314	A	344	VAL	0	0.019	0.019	50.652	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	345	THR	0	-0.098	-0.057	53.224	0.014	0.014	0.000	0.000	0.000	0.000
316	A	346	GLY	0	0.041	0.018	55.030	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	347	GLY	0	0.009	0.009	56.664	0.004	0.004	0.000	0.000	0.000	0.000
318	A	348	LYS	1	0.873	0.937	57.619	0.221	0.221	0.000	0.000	0.000	0.000
319	A	349	LYS	1	0.994	1.011	57.995	0.218	0.218	0.000	0.000	0.000	0.000
320	A	350	SER	0	-0.011	-0.004	57.515	0.012	0.012	0.000	0.000	0.000	0.000
321	A	351	THR	0	-0.018	-0.021	59.584	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	352	ALA	0	-0.039	-0.012	59.334	0.006	0.006	0.000	0.000	0.000	0.000
323	A	362	CYS	-1	-0.876	-0.862	55.766	-0.257	-0.257	0.000	0.000	0.000	0.000
324	A	354	LYS	1	0.930	0.958	57.656	0.208	0.208	0.000	0.000	0.000	0.000
325	A	355	ASN	0	-0.080	-0.056	56.878	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	356	PHE	0	0.030	0.038	54.736	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	357	PRO	0	0.006	0.003	52.779	0.011	0.011	0.000	0.000	0.000	0.000
328	A	358	SER	0	-0.023	-0.018	55.948	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	359	VAL	0	-0.016	0.007	53.729	0.006	0.006	0.000	0.000	0.000	0.000
330	A	360	ALA	0	0.004	0.005	53.599	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	361	SER	0	-0.072	-0.070	55.487	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ASP)