FMO DATABASE

FMODB ID: VVGL1

Calculation Name: 1SDD-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | calcium ion | copper (ii) ion

Ligand 3-letter code: NAG | CA | CU

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SDD

Chain ID: A

ChEMBL ID:

UniProt ID: Q28107

Base Structure: X-ray

Registration Date: 2025-10-03

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	281
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4072699.410652
FMO2-HF: Nuclear repulsion	3959813.419254
FMO2-HF: Total energy	-112885.991398
FMO2-MP2: Total energy	-113212.159465

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:1:ALA)

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

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.
-106.404	-100.873	10.796	-8.954	-7.373	-0.112

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.784 / q_NPA : 0.884

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	3	LEU	0	0.016	0.021	3.735	-2.808	-1.482	0.003	-0.642	-0.687	0.001
51	A	65	GLU	-1	-0.767	-0.885	4.270	-42.409	-42.380	-0.001	-0.006	-0.022	0.000
53	A	67	GLY	0	-0.008	-0.005	3.523	-11.395	-10.716	0.016	-0.289	-0.406	-0.001
54	A	68	ASP	-1	-0.808	-0.889	1.853	-126.658	-123.253	10.757	-8.054	-6.107	-0.111
55	A	69	ILE	0	-0.001	-0.002	3.407	10.256	10.348	0.021	0.037	-0.151	-0.001
4	A	4	ARG	1	0.799	0.890	4.887	48.136	48.136	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.067	0.036	8.957	1.828	1.828	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.034	0.009	11.272	0.139	0.139	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.011	0.006	15.626	-0.392	-0.392	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.049	0.046	18.684	0.904	0.904	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.004	-0.014	21.044	0.208	0.208	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.013	0.027	24.657	0.063	0.063	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.044	0.024	27.400	0.021	0.021	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.015	-0.016	30.826	0.082	0.082	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.043	-0.015	31.363	0.043	0.043	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.909	0.952	35.084	7.748	7.748	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.046	-0.022	32.746	-0.205	-0.205	0.000	0.000	0.000	0.000
16	A	16	ASN	-1	-0.820	-0.899	37.324	-7.898	-7.898	0.000	0.000	0.000	0.000
17	A	31	THR	0	0.009	-0.012	44.171	0.072	0.072	0.000	0.000	0.000	0.000
18	A	32	SER	0	-0.012	-0.011	41.461	-0.168	-0.168	0.000	0.000	0.000	0.000
19	A	33	PHE	0	0.046	0.041	39.730	0.200	0.200	0.000	0.000	0.000	0.000
20	A	34	LYS	1	0.876	0.928	38.232	8.002	8.002	0.000	0.000	0.000	0.000
21	A	35	LYS	1	0.849	0.928	34.722	8.963	8.963	0.000	0.000	0.000	0.000
22	A	36	ILE	0	-0.045	-0.030	30.463	0.018	0.018	0.000	0.000	0.000	0.000
23	A	37	VAL	0	0.005	0.012	27.595	-0.098	-0.098	0.000	0.000	0.000	0.000
24	A	38	TYR	0	-0.006	-0.005	23.622	0.016	0.016	0.000	0.000	0.000	0.000
25	A	39	ARG	1	0.838	0.907	25.000	11.873	11.873	0.000	0.000	0.000	0.000
26	A	40	GLU	-1	-0.902	-0.972	18.761	-17.073	-17.073	0.000	0.000	0.000	0.000
27	A	41	TYR	0	-0.048	-0.046	21.037	-0.142	-0.142	0.000	0.000	0.000	0.000
28	A	42	GLU	-1	-0.820	-0.899	20.385	-15.370	-15.370	0.000	0.000	0.000	0.000
29	A	43	ALA	0	-0.041	-0.031	20.089	0.624	0.624	0.000	0.000	0.000	0.000
30	A	44	TYR	0	0.011	0.012	20.446	-0.596	-0.596	0.000	0.000	0.000	0.000
31	A	45	PHE	0	0.002	-0.007	21.535	0.616	0.616	0.000	0.000	0.000	0.000
32	A	46	GLN	0	0.023	0.019	24.776	0.331	0.331	0.000	0.000	0.000	0.000
33	A	47	LYS	1	0.960	0.971	25.869	11.531	11.531	0.000	0.000	0.000	0.000
34	A	48	GLU	-1	-0.846	-0.910	24.604	-12.172	-12.172	0.000	0.000	0.000	0.000
35	A	49	LYS	1	0.863	0.917	19.771	15.773	15.773	0.000	0.000	0.000	0.000
36	A	50	PRO	0	-0.009	0.002	24.647	-0.294	-0.294	0.000	0.000	0.000	0.000
37	A	51	GLN	0	-0.018	-0.014	23.454	-0.466	-0.466	0.000	0.000	0.000	0.000
38	A	52	SER	0	0.009	0.004	26.952	0.136	0.136	0.000	0.000	0.000	0.000
39	A	53	ARG	1	0.952	0.982	26.251	11.878	11.878	0.000	0.000	0.000	0.000
40	A	54	THR	0	0.027	-0.018	27.887	-0.688	-0.688	0.000	0.000	0.000	0.000
41	A	55	SER	0	0.000	-0.024	25.531	-0.055	-0.055	0.000	0.000	0.000	0.000
42	A	56	GLY	0	0.039	0.031	27.653	-0.152	-0.152	0.000	0.000	0.000	0.000
43	A	57	LEU	0	-0.029	-0.016	30.225	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	58	LEU	0	-0.084	-0.021	23.461	-0.174	-0.174	0.000	0.000	0.000	0.000
45	A	59	GLY	0	0.027	0.007	23.823	0.109	0.109	0.000	0.000	0.000	0.000
46	A	60	PRO	0	-0.051	-0.026	19.576	-0.053	-0.053	0.000	0.000	0.000	0.000
47	A	61	THR	0	-0.026	-0.022	16.192	0.419	0.419	0.000	0.000	0.000	0.000
48	A	62	LEU	0	-0.023	0.030	14.464	-0.715	-0.715	0.000	0.000	0.000	0.000
49	A	63	TYR	0	0.010	0.009	10.984	-0.249	-0.249	0.000	0.000	0.000	0.000
50	A	64	ALA	0	0.014	0.005	7.150	-1.616	-1.616	0.000	0.000	0.000	0.000
52	A	66	VAL	0	-0.008	-0.012	5.514	-2.431	-2.431	0.000	0.000	0.000	0.000
56	A	70	MET	0	-0.019	0.009	6.217	1.214	1.214	0.000	0.000	0.000	0.000
57	A	71	LYS	1	0.839	0.909	8.998	26.332	26.332	0.000	0.000	0.000	0.000
58	A	72	VAL	0	-0.003	0.001	12.418	0.158	0.158	0.000	0.000	0.000	0.000
59	A	73	HIS	0	-0.008	-0.004	15.183	1.792	1.792	0.000	0.000	0.000	0.000
60	A	74	PHE	0	0.000	-0.003	18.439	0.181	0.181	0.000	0.000	0.000	0.000
61	A	75	LYS	1	0.863	0.922	21.539	11.862	11.862	0.000	0.000	0.000	0.000
62	A	76	ASN	0	-0.014	-0.016	25.106	0.071	0.071	0.000	0.000	0.000	0.000
63	A	77	LYS	1	0.887	0.949	27.477	11.628	11.628	0.000	0.000	0.000	0.000
64	A	78	ALA	0	-0.011	0.005	31.265	0.314	0.314	0.000	0.000	0.000	0.000
65	A	79	HIS	0	-0.014	-0.015	33.049	-0.100	-0.100	0.000	0.000	0.000	0.000
66	A	80	LYS	1	0.900	0.954	34.011	9.191	9.191	0.000	0.000	0.000	0.000
67	A	81	PRO	0	-0.006	0.005	31.362	-0.238	-0.238	0.000	0.000	0.000	0.000
68	A	82	LEU	0	-0.009	-0.003	27.733	0.071	0.071	0.000	0.000	0.000	0.000
69	A	83	SER	0	0.017	-0.007	24.172	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	84	ILE	0	-0.010	0.004	18.591	0.079	0.079	0.000	0.000	0.000	0.000
71	A	85	HIS	0	0.029	0.026	20.631	-0.549	-0.549	0.000	0.000	0.000	0.000
72	A	86	ALA	0	0.018	-0.005	17.223	0.130	0.130	0.000	0.000	0.000	0.000
73	A	87	GLN	0	-0.014	-0.001	19.176	-0.613	-0.613	0.000	0.000	0.000	0.000
74	A	88	GLY	0	-0.042	-0.058	16.931	0.152	0.152	0.000	0.000	0.000	0.000
75	A	89	ILE	0	0.006	0.006	11.951	-1.355	-1.355	0.000	0.000	0.000	0.000
76	A	90	LYS	1	0.860	0.944	13.900	20.367	20.367	0.000	0.000	0.000	0.000
77	A	91	TYR	0	-0.016	0.010	14.305	-1.243	-1.243	0.000	0.000	0.000	0.000
78	A	92	SER	0	0.017	0.005	15.984	0.515	0.515	0.000	0.000	0.000	0.000
79	A	93	LYS	1	0.840	0.895	17.950	12.309	12.309	0.000	0.000	0.000	0.000
80	A	94	PHE	0	0.056	0.030	16.458	0.213	0.213	0.000	0.000	0.000	0.000
81	A	95	SER	0	-0.100	-0.063	15.522	0.033	0.033	0.000	0.000	0.000	0.000
82	A	96	GLU	-1	-0.766	-0.831	18.068	-13.643	-13.643	0.000	0.000	0.000	0.000
83	A	97	GLY	0	0.030	0.011	20.505	-0.146	-0.146	0.000	0.000	0.000	0.000
84	A	98	ALA	0	-0.007	0.003	22.963	0.403	0.403	0.000	0.000	0.000	0.000
85	A	99	SER	0	-0.011	0.000	25.912	0.048	0.048	0.000	0.000	0.000	0.000
86	A	100	TYR	0	-0.039	-0.062	25.029	0.409	0.409	0.000	0.000	0.000	0.000
87	A	101	SER	0	-0.023	-0.013	31.077	-0.100	-0.100	0.000	0.000	0.000	0.000
88	A	102	ASP	-1	-0.806	-0.869	27.729	-10.980	-10.980	0.000	0.000	0.000	0.000
89	A	103	HIS	0	-0.049	-0.028	29.822	0.002	0.002	0.000	0.000	0.000	0.000
90	A	104	THR	0	-0.027	-0.021	25.819	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	105	LEU	0	0.033	0.018	28.230	0.366	0.366	0.000	0.000	0.000	0.000
92	A	106	PRO	0	0.013	-0.008	28.246	-0.331	-0.331	0.000	0.000	0.000	0.000
93	A	107	MET	0	-0.036	-0.020	22.363	-0.101	-0.101	0.000	0.000	0.000	0.000
94	A	108	GLU	-1	-0.881	-0.975	23.563	-13.074	-13.074	0.000	0.000	0.000	0.000
95	A	109	LYS	1	0.953	1.003	24.686	10.083	10.083	0.000	0.000	0.000	0.000
96	A	110	MET	0	-0.067	0.018	24.379	0.188	0.188	0.000	0.000	0.000	0.000
97	A	111	ASP	0	0.049	0.006	21.652	-0.511	-0.511	0.000	0.000	0.000	0.000
98	A	112	ASP	-1	-0.865	-0.918	23.752	-12.063	-12.063	0.000	0.000	0.000	0.000
99	A	113	ALA	0	-0.032	-0.032	26.184	0.147	0.147	0.000	0.000	0.000	0.000
100	A	114	VAL	0	-0.015	0.012	24.379	0.184	0.184	0.000	0.000	0.000	0.000
101	A	115	ALA	0	0.045	0.008	27.792	0.191	0.191	0.000	0.000	0.000	0.000
102	A	116	PRO	0	-0.018	-0.017	30.545	-0.279	-0.279	0.000	0.000	0.000	0.000
103	A	117	GLY	0	0.000	0.011	31.322	0.254	0.254	0.000	0.000	0.000	0.000
104	A	118	GLN	0	-0.040	-0.013	28.329	0.005	0.005	0.000	0.000	0.000	0.000
105	A	119	GLU	-1	-0.875	-0.946	23.978	-12.679	-12.679	0.000	0.000	0.000	0.000
106	A	120	TYR	0	-0.027	-0.042	22.306	0.139	0.139	0.000	0.000	0.000	0.000
107	A	121	THR	0	-0.027	-0.017	16.703	-0.504	-0.504	0.000	0.000	0.000	0.000
108	A	122	TYR	0	-0.005	0.002	16.754	0.270	0.270	0.000	0.000	0.000	0.000
109	A	123	GLU	-1	-0.852	-0.908	11.696	-24.794	-24.794	0.000	0.000	0.000	0.000
110	A	124	TRP	0	-0.014	-0.040	11.496	0.612	0.612	0.000	0.000	0.000	0.000
111	A	125	ILE	0	0.045	0.017	7.989	-3.317	-3.317	0.000	0.000	0.000	0.000
112	A	126	ILE	0	-0.012	0.012	6.368	2.092	2.092	0.000	0.000	0.000	0.000
113	A	127	SER	0	0.013	-0.001	6.876	-4.656	-4.656	0.000	0.000	0.000	0.000
114	A	128	GLU	-1	-0.737	-0.872	8.764	-30.744	-30.744	0.000	0.000	0.000	0.000
115	A	129	HIS	0	0.045	0.020	9.854	0.963	0.963	0.000	0.000	0.000	0.000
116	A	130	SER	0	-0.047	-0.038	11.079	2.048	2.048	0.000	0.000	0.000	0.000
117	A	131	GLY	0	0.023	0.016	11.197	-0.242	-0.242	0.000	0.000	0.000	0.000
118	A	132	PRO	0	-0.038	-0.021	11.404	1.187	1.187	0.000	0.000	0.000	0.000
119	A	133	THR	0	-0.047	-0.033	13.946	-0.689	-0.689	0.000	0.000	0.000	0.000
120	A	134	HIS	0	-0.071	-0.054	14.791	-2.083	-2.083	0.000	0.000	0.000	0.000
121	A	135	ASP	-1	-0.869	-0.921	17.081	-13.174	-13.174	0.000	0.000	0.000	0.000
122	A	136	ASP	-1	-0.792	-0.878	17.361	-17.656	-17.656	0.000	0.000	0.000	0.000
123	A	137	PRO	0	-0.008	-0.018	18.287	-0.505	-0.505	0.000	0.000	0.000	0.000
124	A	138	PRO	0	0.006	0.007	14.451	-0.855	-0.855	0.000	0.000	0.000	0.000
125	A	139	CYS	0	-0.071	-0.044	9.122	-0.345	-0.345	0.000	0.000	0.000	0.000
126	A	140	LEU	0	0.023	0.042	14.034	1.566	1.566	0.000	0.000	0.000	0.000
127	A	141	THR	0	0.003	-0.023	15.157	-1.139	-1.139	0.000	0.000	0.000	0.000
128	A	142	HIS	1	0.879	0.965	15.797	18.378	18.378	0.000	0.000	0.000	0.000
129	A	143	ILE	0	0.034	0.023	19.086	-0.149	-0.149	0.000	0.000	0.000	0.000
130	A	144	TYR	0	-0.002	-0.006	18.985	-0.215	-0.215	0.000	0.000	0.000	0.000
131	A	145	TYR	0	0.029	0.001	21.480	0.288	0.288	0.000	0.000	0.000	0.000
132	A	146	SER	0	0.005	0.004	24.146	-0.484	-0.484	0.000	0.000	0.000	0.000
133	A	147	TYR	0	0.028	0.000	26.120	0.205	0.205	0.000	0.000	0.000	0.000
134	A	148	VAL	0	-0.049	-0.010	27.889	0.371	0.371	0.000	0.000	0.000	0.000
135	A	149	ASN	0	-0.033	-0.021	30.484	0.310	0.310	0.000	0.000	0.000	0.000
136	A	150	LEU	0	0.014	0.019	28.737	-0.079	-0.079	0.000	0.000	0.000	0.000
137	A	151	VAL	0	-0.029	-0.002	31.752	-0.055	-0.055	0.000	0.000	0.000	0.000
138	A	152	GLU	-1	-0.804	-0.900	35.029	-8.481	-8.481	0.000	0.000	0.000	0.000
139	A	153	ASP	-1	-0.820	-0.898	30.069	-10.174	-10.174	0.000	0.000	0.000	0.000
140	A	154	PHE	0	0.046	0.015	29.838	-0.161	-0.161	0.000	0.000	0.000	0.000
141	A	155	ASN	0	0.029	0.017	31.193	0.018	0.018	0.000	0.000	0.000	0.000
142	A	156	SER	0	0.004	-0.023	33.473	0.238	0.238	0.000	0.000	0.000	0.000
143	A	157	GLY	0	-0.015	-0.008	31.728	0.099	0.099	0.000	0.000	0.000	0.000
144	A	158	LEU	0	-0.064	-0.016	27.257	-0.407	-0.407	0.000	0.000	0.000	0.000
145	A	159	ILE	0	0.021	-0.019	25.144	0.028	0.028	0.000	0.000	0.000	0.000
146	A	160	GLY	0	0.015	0.011	21.913	0.115	0.115	0.000	0.000	0.000	0.000
147	A	161	PRO	0	-0.006	-0.005	19.037	-0.152	-0.152	0.000	0.000	0.000	0.000
148	A	162	LEU	0	0.000	0.003	13.552	-0.462	-0.462	0.000	0.000	0.000	0.000
149	A	163	LEU	0	-0.033	-0.016	13.378	0.578	0.578	0.000	0.000	0.000	0.000
150	A	164	ILE	0	0.009	0.005	9.979	-2.083	-2.083	0.000	0.000	0.000	0.000
151	A	166	LYS	1	0.896	0.945	8.510	22.196	22.196	0.000	0.000	0.000	0.000
152	A	167	LYS	1	0.892	0.929	5.565	31.099	31.099	0.000	0.000	0.000	0.000
153	A	168	GLY	0	0.022	0.029	6.084	4.096	4.096	0.000	0.000	0.000	0.000
154	A	169	THR	0	-0.071	-0.043	7.893	5.123	5.123	0.000	0.000	0.000	0.000
155	A	170	LEU	0	-0.087	-0.044	8.158	3.271	3.271	0.000	0.000	0.000	0.000
156	A	171	THR	0	-0.043	-0.026	9.530	-0.835	-0.835	0.000	0.000	0.000	0.000
157	A	172	GLU	-1	-0.983	-1.005	8.938	-29.187	-29.187	0.000	0.000	0.000	0.000
158	A	173	ASP	-1	-0.896	-0.942	9.919	-21.760	-21.760	0.000	0.000	0.000	0.000
159	A	174	GLY	0	-0.020	-0.006	11.476	1.092	1.092	0.000	0.000	0.000	0.000
160	A	175	THR	0	-0.001	-0.019	12.569	2.375	2.375	0.000	0.000	0.000	0.000
161	A	176	GLN	0	0.008	0.011	12.970	-0.637	-0.637	0.000	0.000	0.000	0.000
162	A	177	LYS	1	1.011	1.015	10.970	26.939	26.939	0.000	0.000	0.000	0.000
163	A	178	MET	0	-0.048	-0.010	14.291	1.142	1.142	0.000	0.000	0.000	0.000
164	A	179	PHE	0	-0.017	-0.036	14.447	0.466	0.466	0.000	0.000	0.000	0.000
165	A	180	GLU	-1	-0.848	-0.910	17.920	-13.237	-13.237	0.000	0.000	0.000	0.000
166	A	181	LYS	1	0.783	0.866	19.432	11.707	11.707	0.000	0.000	0.000	0.000
167	A	182	GLN	0	0.042	0.049	18.999	0.889	0.889	0.000	0.000	0.000	0.000
168	A	183	HIS	1	0.871	0.936	20.949	11.963	11.963	0.000	0.000	0.000	0.000
169	A	184	VAL	0	0.020	0.001	20.443	-0.373	-0.373	0.000	0.000	0.000	0.000
170	A	185	LEU	0	-0.020	0.003	23.546	0.379	0.379	0.000	0.000	0.000	0.000
171	A	186	MET	0	0.006	0.001	26.644	-0.380	-0.380	0.000	0.000	0.000	0.000
172	A	187	PHE	0	0.012	-0.005	28.386	0.280	0.280	0.000	0.000	0.000	0.000
173	A	188	ALA	0	0.044	0.028	30.843	-0.171	-0.171	0.000	0.000	0.000	0.000
174	A	189	VAL	0	-0.048	0.004	32.928	0.179	0.179	0.000	0.000	0.000	0.000
175	A	190	PHE	0	-0.001	-0.001	31.510	-0.224	-0.224	0.000	0.000	0.000	0.000
176	A	191	ASP	-1	-0.796	-0.877	37.079	-7.356	-7.356	0.000	0.000	0.000	0.000
177	A	192	GLU	-1	-0.786	-0.881	38.792	-8.519	-8.519	0.000	0.000	0.000	0.000
178	A	193	SER	0	-0.050	-0.030	40.966	0.137	0.137	0.000	0.000	0.000	0.000
179	A	194	LYS	1	0.797	0.898	39.339	7.724	7.724	0.000	0.000	0.000	0.000
180	A	195	SER	0	0.023	-0.016	37.655	-0.319	-0.319	0.000	0.000	0.000	0.000
181	A	196	TRP	0	-0.007	-0.001	37.244	0.048	0.048	0.000	0.000	0.000	0.000
182	A	197	ASN	0	-0.025	-0.011	39.029	0.030	0.030	0.000	0.000	0.000	0.000
183	A	198	GLN	0	0.034	0.026	42.698	-0.156	-0.156	0.000	0.000	0.000	0.000
184	A	199	THR	0	-0.048	-0.034	43.066	0.184	0.184	0.000	0.000	0.000	0.000
185	A	200	SER	0	0.010	-0.006	44.566	-0.115	-0.115	0.000	0.000	0.000	0.000
186	A	201	SER	0	-0.008	-0.003	42.983	0.170	0.170	0.000	0.000	0.000	0.000
187	A	202	LEU	0	-0.005	0.017	41.133	-0.173	-0.173	0.000	0.000	0.000	0.000
188	A	203	MET	0	-0.015	-0.011	38.586	0.171	0.171	0.000	0.000	0.000	0.000
189	A	204	TYR	0	0.039	0.006	38.424	-0.146	-0.146	0.000	0.000	0.000	0.000
190	A	205	THR	0	-0.050	-0.022	34.371	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	206	VAL	0	-0.001	-0.015	31.592	-0.156	-0.156	0.000	0.000	0.000	0.000
192	A	207	ASN	0	-0.034	-0.024	26.999	0.110	0.110	0.000	0.000	0.000	0.000
193	A	208	GLY	0	0.035	0.023	30.756	-0.098	-0.098	0.000	0.000	0.000	0.000
194	A	209	TYR	0	-0.016	-0.005	31.669	0.272	0.272	0.000	0.000	0.000	0.000
195	A	210	VAL	0	0.064	0.028	36.071	-0.094	-0.094	0.000	0.000	0.000	0.000
196	A	211	ASN	0	-0.013	-0.016	38.721	-0.120	-0.120	0.000	0.000	0.000	0.000
197	A	212	GLY	0	0.085	0.040	39.973	0.093	0.093	0.000	0.000	0.000	0.000
198	A	213	THR	0	-0.085	-0.053	38.928	-0.094	-0.094	0.000	0.000	0.000	0.000
199	A	214	MET	0	0.038	0.050	34.117	-0.074	-0.074	0.000	0.000	0.000	0.000
200	A	215	PRO	0	-0.047	-0.002	32.488	0.019	0.019	0.000	0.000	0.000	0.000
201	A	216	ASP	-1	-0.758	-0.858	31.722	-9.482	-9.482	0.000	0.000	0.000	0.000
202	A	217	ILE	0	-0.080	-0.064	28.033	-0.285	-0.285	0.000	0.000	0.000	0.000
203	A	218	THR	0	0.056	0.037	31.496	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	219	VAL	0	-0.093	-0.015	30.993	-0.461	-0.461	0.000	0.000	0.000	0.000
205	A	220	CYS	0	0.009	0.047	29.472	-0.094	-0.094	0.000	0.000	0.000	0.000
206	A	221	ALA	0	0.117	0.058	31.598	0.061	0.061	0.000	0.000	0.000	0.000
207	A	222	HIS	0	0.037	0.003	24.088	0.489	0.489	0.000	0.000	0.000	0.000
208	A	223	ASP	0	0.045	-0.019	24.614	0.421	0.421	0.000	0.000	0.000	0.000
209	A	224	HIS	1	0.831	0.937	27.362	9.903	9.903	0.000	0.000	0.000	0.000
210	A	225	ILE	0	0.022	0.032	27.669	-0.483	-0.483	0.000	0.000	0.000	0.000
211	A	226	SER	0	-0.001	-0.025	22.882	0.155	0.155	0.000	0.000	0.000	0.000
212	A	227	TRP	0	0.083	0.030	25.431	0.028	0.028	0.000	0.000	0.000	0.000
213	A	228	HIS	1	0.804	0.902	17.710	15.429	15.429	0.000	0.000	0.000	0.000
214	A	229	LEU	0	0.016	0.029	22.931	0.116	0.116	0.000	0.000	0.000	0.000
215	A	230	ILE	0	0.005	-0.015	21.084	-0.462	-0.462	0.000	0.000	0.000	0.000
216	A	231	GLY	0	0.019	0.023	25.378	0.239	0.239	0.000	0.000	0.000	0.000
217	A	232	MET	0	-0.006	0.015	27.009	0.173	0.173	0.000	0.000	0.000	0.000
218	A	233	SER	0	0.027	-0.007	30.083	0.302	0.302	0.000	0.000	0.000	0.000
219	A	234	SER	0	-0.020	0.016	32.791	0.403	0.403	0.000	0.000	0.000	0.000
220	A	235	GLY	0	0.026	0.016	34.369	0.014	0.014	0.000	0.000	0.000	0.000
221	A	236	PRO	0	-0.026	-0.014	35.988	-0.232	-0.232	0.000	0.000	0.000	0.000
222	A	237	GLU	-1	-0.789	-0.879	35.570	-8.113	-8.113	0.000	0.000	0.000	0.000
223	A	238	LEU	0	-0.031	-0.025	34.790	-0.300	-0.300	0.000	0.000	0.000	0.000
224	A	239	PHE	0	0.000	0.006	31.890	0.242	0.242	0.000	0.000	0.000	0.000
225	A	240	SER	0	0.020	0.002	33.331	-0.306	-0.306	0.000	0.000	0.000	0.000
226	A	241	ILE	0	0.002	0.019	30.469	0.245	0.245	0.000	0.000	0.000	0.000
227	A	242	HIS	0	-0.023	-0.020	33.645	0.028	0.028	0.000	0.000	0.000	0.000
228	A	243	PHE	0	0.038	-0.001	28.866	0.093	0.093	0.000	0.000	0.000	0.000
229	A	244	ASN	0	-0.023	-0.001	34.438	0.294	0.294	0.000	0.000	0.000	0.000
230	A	245	GLY	0	0.043	-0.013	34.428	-0.025	-0.025	0.000	0.000	0.000	0.000
231	A	246	GLN	0	-0.064	-0.007	33.252	-0.120	-0.120	0.000	0.000	0.000	0.000
232	A	247	VAL	0	0.004	-0.007	27.717	-0.099	-0.099	0.000	0.000	0.000	0.000
233	A	248	LEU	0	-0.037	-0.020	27.757	-0.476	-0.476	0.000	0.000	0.000	0.000
234	A	249	GLU	-1	-0.787	-0.921	26.269	-10.644	-10.644	0.000	0.000	0.000	0.000
235	A	250	GLN	0	-0.047	-0.036	25.401	-0.331	-0.331	0.000	0.000	0.000	0.000
236	A	251	ASN	0	-0.031	-0.015	23.227	0.381	0.381	0.000	0.000	0.000	0.000
237	A	252	HIS	0	-0.002	-0.002	24.292	-0.444	-0.444	0.000	0.000	0.000	0.000
238	A	253	HIS	0	0.000	-0.007	27.013	0.669	0.669	0.000	0.000	0.000	0.000
239	A	254	LYS	1	0.903	0.996	29.685	9.051	9.051	0.000	0.000	0.000	0.000
240	A	255	ILE	0	0.016	0.023	29.479	0.312	0.312	0.000	0.000	0.000	0.000
241	A	256	SER	0	-0.047	-0.053	32.877	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	257	ALA	0	-0.008	-0.006	33.949	0.055	0.055	0.000	0.000	0.000	0.000
243	A	258	ILE	0	0.005	0.014	27.478	-0.131	-0.131	0.000	0.000	0.000	0.000
244	A	259	THR	0	0.000	-0.005	31.381	0.179	0.179	0.000	0.000	0.000	0.000
245	A	260	LEU	0	-0.057	-0.017	26.974	-0.367	-0.367	0.000	0.000	0.000	0.000
246	A	261	VAL	0	0.046	0.000	30.251	0.420	0.420	0.000	0.000	0.000	0.000
247	A	262	SER	0	-0.007	-0.023	30.321	-0.384	-0.384	0.000	0.000	0.000	0.000
248	A	263	ALA	0	0.027	0.008	27.733	0.006	0.006	0.000	0.000	0.000	0.000
249	A	264	THR	0	-0.011	0.001	25.945	-0.431	-0.431	0.000	0.000	0.000	0.000
250	A	265	SER	0	0.024	0.009	21.247	0.255	0.255	0.000	0.000	0.000	0.000
251	A	266	THR	0	-0.030	-0.022	22.542	-0.072	-0.072	0.000	0.000	0.000	0.000
252	A	267	THR	0	-0.071	-0.019	19.271	0.238	0.238	0.000	0.000	0.000	0.000
253	A	268	ALA	0	0.086	0.056	20.053	-0.737	-0.737	0.000	0.000	0.000	0.000
254	A	269	ASN	0	-0.093	-0.069	17.359	-0.096	-0.096	0.000	0.000	0.000	0.000
255	A	270	MET	0	-0.052	0.009	20.541	0.238	0.238	0.000	0.000	0.000	0.000
256	A	271	THR	0	0.006	-0.013	23.188	-0.348	-0.348	0.000	0.000	0.000	0.000
257	A	272	VAL	0	-0.074	0.009	25.905	0.145	0.145	0.000	0.000	0.000	0.000
258	A	273	SER	0	-0.004	0.007	29.641	0.107	0.107	0.000	0.000	0.000	0.000
259	A	274	PRO	0	0.001	0.001	33.059	0.142	0.142	0.000	0.000	0.000	0.000
260	A	275	GLU	-1	-0.728	-0.881	34.794	-9.404	-9.404	0.000	0.000	0.000	0.000
261	A	276	GLY	0	-0.007	-0.001	36.149	0.231	0.231	0.000	0.000	0.000	0.000
262	A	277	ARG	1	0.760	0.846	34.492	8.649	8.649	0.000	0.000	0.000	0.000
263	A	278	TRP	0	-0.026	-0.029	36.208	0.216	0.216	0.000	0.000	0.000	0.000
264	A	279	THR	0	0.004	0.000	37.096	0.043	0.043	0.000	0.000	0.000	0.000
265	A	280	ILE	0	-0.035	0.009	31.092	-0.046	-0.046	0.000	0.000	0.000	0.000
266	A	281	ALA	0	0.054	0.018	35.291	0.061	0.061	0.000	0.000	0.000	0.000
267	A	282	SER	0	0.032	0.019	35.341	-0.167	-0.167	0.000	0.000	0.000	0.000
268	A	283	LEU	0	-0.014	0.007	37.577	0.194	0.194	0.000	0.000	0.000	0.000
269	A	284	ILE	0	0.045	0.016	38.088	0.080	0.080	0.000	0.000	0.000	0.000
270	A	285	PRO	0	0.002	-0.019	42.004	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	286	ARG	1	0.935	0.972	43.045	7.139	7.139	0.000	0.000	0.000	0.000
272	A	287	HIS	0	-0.017	-0.013	37.440	-0.132	-0.132	0.000	0.000	0.000	0.000
273	A	288	PHE	0	0.008	0.016	40.687	0.014	0.014	0.000	0.000	0.000	0.000
274	A	289	GLN	0	-0.038	-0.017	41.850	0.105	0.105	0.000	0.000	0.000	0.000
275	A	290	ALA	0	-0.006	-0.007	42.536	0.169	0.169	0.000	0.000	0.000	0.000
276	A	291	GLY	0	-0.024	0.000	41.842	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	292	MET	0	-0.019	-0.001	35.241	-0.085	-0.085	0.000	0.000	0.000	0.000
278	A	293	GLN	0	-0.008	-0.015	36.765	0.070	0.070	0.000	0.000	0.000	0.000
279	A	294	ALA	0	0.004	0.015	32.604	-0.028	-0.028	0.000	0.000	0.000	0.000
280	A	295	TYR	0	-0.041	-0.039	34.645	0.001	0.001	0.000	0.000	0.000	0.000
281	A	296	ILE	-1	-0.828	-0.918	31.879	-9.612	-9.612	0.000	0.000	0.000	0.000

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