FMO DATABASE

FMODB ID: VV6Y1

Calculation Name: 1HQL-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | alpha-d-galactopyranose | methyl beta-d-galactopyranoside | calcium ion | manganese (ii) ion

Ligand 3-letter code: NAG | GLA | MBG | CA | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HQL

Chain ID: A

ChEMBL ID:

UniProt ID: Q8W1R6

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	236
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2991463.507648
FMO2-HF: Nuclear repulsion	2901277.989887
FMO2-HF: Total energy	-90185.517761
FMO2-MP2: Total energy	-90453.997437

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-250.357	-242.872	9.484	-8.869	-8.1	-0.084

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.806 / q_NPA : 0.898

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	6	SER	0	0.011	-0.006	3.845	2.226	3.444	-0.019	-0.533	-0.666	0.000
55	A	58	VAL	0	-0.037	-0.015	4.167	-6.285	-6.262	-0.001	-0.009	-0.012	0.000
56	A	59	GLN	0	0.046	0.009	2.327	-14.851	-12.735	2.368	-2.118	-2.366	-0.029
57	A	60	LEU	0	-0.010	-0.014	4.928	-5.297	-5.234	-0.001	-0.001	-0.061	0.000
234	A	237	SER	0	-0.017	0.005	3.458	2.716	3.239	0.002	-0.219	-0.306	-0.001
235	A	238	ASN	0	-0.060	-0.041	2.161	-34.799	-32.702	7.085	-5.338	-3.844	-0.047
236	A	239	LEU	-1	-0.837	-0.904	3.044	-45.263	-43.818	0.050	-0.651	-0.845	-0.007
4	A	7	PHE	0	0.015	0.033	6.627	1.842	1.842	0.000	0.000	0.000	0.000
5	A	8	THR	0	-0.044	-0.058	10.451	0.558	0.558	0.000	0.000	0.000	0.000
6	A	9	PHE	0	0.046	0.047	13.756	0.491	0.491	0.000	0.000	0.000	0.000
7	A	10	PRO	0	-0.012	-0.015	17.203	0.317	0.317	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.022	-0.016	19.631	0.786	0.786	0.000	0.000	0.000	0.000
9	A	12	PHE	0	0.008	-0.003	18.342	-0.785	-0.785	0.000	0.000	0.000	0.000
10	A	13	TRP	0	-0.009	-0.002	22.826	0.561	0.561	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.045	-0.003	20.904	0.403	0.403	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.836	-0.915	23.569	-12.393	-12.393	0.000	0.000	0.000	0.000
13	A	16	VAL	0	-0.084	-0.043	19.208	-0.515	-0.515	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.908	-0.959	19.577	-13.249	-13.249	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.900	-0.931	18.845	-15.667	-15.667	0.000	0.000	0.000	0.000
16	A	19	SER	0	-0.107	-0.083	15.439	-1.414	-1.414	0.000	0.000	0.000	0.000
17	A	20	ILE	0	-0.073	-0.012	15.071	-1.505	-1.505	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.017	0.021	16.151	1.028	1.028	0.000	0.000	0.000	0.000
19	A	22	PHE	0	-0.001	-0.002	18.732	-0.171	-0.171	0.000	0.000	0.000	0.000
20	A	23	GLN	0	0.054	0.027	19.474	0.293	0.293	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.010	0.003	23.365	0.136	0.136	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.818	-0.925	26.905	-9.984	-9.984	0.000	0.000	0.000	0.000
23	A	26	ALA	0	-0.062	-0.004	23.800	0.218	0.218	0.000	0.000	0.000	0.000
24	A	27	ASN	0	0.000	-0.007	25.406	0.019	0.019	0.000	0.000	0.000	0.000
25	A	28	THR	0	0.016	0.011	23.732	-0.286	-0.286	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.014	-0.027	26.252	0.449	0.449	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.039	-0.010	28.758	-0.152	-0.152	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.071	0.030	26.376	0.089	0.089	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.084	-0.048	24.771	-0.483	-0.483	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.033	0.022	19.296	0.101	0.101	0.000	0.000	0.000	0.000
31	A	34	GLN	0	-0.006	-0.008	24.042	0.242	0.242	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.014	0.010	22.080	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	36	CYS	0	-0.033	-0.003	26.066	0.075	0.075	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.895	0.949	29.711	10.230	10.230	0.000	0.000	0.000	0.000
35	A	38	THR	0	0.009	0.006	32.603	0.058	0.058	0.000	0.000	0.000	0.000
36	A	39	ASN	0	0.018	0.012	35.611	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	40	GLN	0	0.058	0.015	38.885	-0.250	-0.250	0.000	0.000	0.000	0.000
38	A	41	TYR	0	-0.055	-0.024	41.063	0.107	0.107	0.000	0.000	0.000	0.000
39	A	42	GLY	0	-0.007	0.004	37.991	0.034	0.034	0.000	0.000	0.000	0.000
40	A	43	THR	0	-0.043	-0.021	37.913	-0.084	-0.084	0.000	0.000	0.000	0.000
41	A	44	PRO	0	-0.003	0.019	34.744	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.023	0.012	35.104	0.360	0.360	0.000	0.000	0.000	0.000
43	A	46	GLN	0	-0.021	-0.006	35.520	-0.123	-0.123	0.000	0.000	0.000	0.000
44	A	47	TRP	0	-0.079	-0.043	34.864	-0.141	-0.141	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.019	0.003	31.809	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.065	-0.007	27.262	-0.082	-0.082	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.016	0.006	25.420	0.172	0.172	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.771	0.881	19.808	14.979	14.979	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.023	0.024	18.959	0.312	0.312	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.005	-0.005	14.932	-0.648	-0.648	0.000	0.000	0.000	0.000
51	A	54	TYR	0	0.011	0.009	9.305	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	55	SER	0	0.011	-0.017	12.906	0.277	0.277	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.906	-0.944	8.243	-29.613	-29.613	0.000	0.000	0.000	0.000
54	A	57	PRO	0	-0.061	-0.038	8.581	-0.981	-0.981	0.000	0.000	0.000	0.000
58	A	61	TRP	0	-0.041	-0.024	7.728	1.502	1.502	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.850	-0.900	8.595	-34.785	-34.785	0.000	0.000	0.000	0.000
60	A	63	ASN	0	-0.046	-0.046	11.216	2.012	2.012	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.929	0.952	15.029	16.001	16.001	0.000	0.000	0.000	0.000
62	A	65	THR	0	-0.019	0.000	10.426	1.905	1.905	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.999	-0.985	13.413	-16.977	-16.977	0.000	0.000	0.000	0.000
64	A	67	SER	0	0.015	0.010	8.911	1.426	1.426	0.000	0.000	0.000	0.000
65	A	68	VAL	0	-0.033	-0.015	9.372	-2.456	-2.456	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.010	0.009	5.155	-0.255	-0.255	0.000	0.000	0.000	0.000
67	A	70	SER	0	0.003	0.005	6.702	6.430	6.430	0.000	0.000	0.000	0.000
68	A	71	PHE	0	-0.047	-0.033	6.415	-6.253	-6.253	0.000	0.000	0.000	0.000
69	A	72	TYR	0	-0.054	-0.050	8.009	4.318	4.318	0.000	0.000	0.000	0.000
70	A	73	THR	0	-0.055	-0.037	9.935	-1.907	-1.907	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.827	-0.902	12.594	-16.423	-16.423	0.000	0.000	0.000	0.000
72	A	75	PHE	0	0.022	0.008	15.882	-0.479	-0.479	0.000	0.000	0.000	0.000
73	A	76	THR	0	0.020	0.037	18.693	0.443	0.443	0.000	0.000	0.000	0.000
74	A	77	PHE	0	0.025	0.002	22.370	-0.132	-0.132	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.012	-0.008	24.804	0.356	0.356	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.024	0.019	28.253	-0.144	-0.144	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.947	0.972	30.992	9.151	9.151	0.000	0.000	0.000	0.000
78	A	81	ILE	0	-0.009	0.002	33.886	0.073	0.073	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.049	-0.030	36.481	0.122	0.122	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.012	0.001	39.737	0.255	0.255	0.000	0.000	0.000	0.000
81	A	84	ASN	0	0.009	-0.009	39.868	-0.236	-0.236	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.044	0.031	39.379	-0.064	-0.064	0.000	0.000	0.000	0.000
83	A	86	PRO	0	-0.024	-0.009	34.384	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.020	0.030	33.554	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.842	-0.947	30.539	-9.527	-9.527	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.047	0.020	28.382	0.025	0.025	0.000	0.000	0.000	0.000
87	A	90	LEU	0	-0.062	-0.033	22.567	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.026	0.007	21.069	0.112	0.112	0.000	0.000	0.000	0.000
89	A	92	PHE	0	0.015	0.020	11.712	-0.205	-0.205	0.000	0.000	0.000	0.000
90	A	93	PHE	0	-0.044	-0.036	16.126	0.467	0.467	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.042	0.028	10.035	-1.389	-1.389	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.039	0.005	13.680	1.686	1.686	0.000	0.000	0.000	0.000
93	A	96	PRO	0	0.032	0.017	13.838	-1.558	-1.558	0.000	0.000	0.000	0.000
94	A	97	PRO	0	0.007	0.009	12.240	0.861	0.861	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.891	-0.930	14.763	-17.400	-17.400	0.000	0.000	0.000	0.000
96	A	99	SER	0	-0.065	-0.030	17.791	1.524	1.524	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.795	-0.892	19.390	-13.810	-13.810	0.000	0.000	0.000	0.000
98	A	101	VAL	0	-0.068	-0.041	22.194	-0.100	-0.100	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.797	0.907	22.140	14.137	14.137	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.812	-0.893	26.567	-9.811	-9.811	0.000	0.000	0.000	0.000
101	A	104	ALA	0	-0.001	0.003	28.679	-0.325	-0.325	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.017	0.005	30.956	0.073	0.073	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.812	-0.895	30.618	-9.563	-9.563	0.000	0.000	0.000	0.000
104	A	107	TYR	0	-0.035	-0.018	28.564	-0.149	-0.149	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.047	0.026	24.954	-0.611	-0.611	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.062	0.056	24.614	-0.549	-0.549	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.047	-0.017	20.237	-0.591	-0.591	0.000	0.000	0.000	0.000
108	A	111	PHE	0	0.003	0.005	23.152	-0.243	-0.243	0.000	0.000	0.000	0.000
109	A	112	ASN	0	0.016	-0.015	26.045	0.011	0.011	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.879	0.923	29.245	9.285	9.285	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.034	-0.005	32.678	0.050	0.050	0.000	0.000	0.000	0.000
112	A	115	THR	0	-0.011	-0.023	27.650	0.265	0.265	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.046	0.047	27.788	-0.263	-0.263	0.000	0.000	0.000	0.000
114	A	117	THR	0	0.024	0.023	28.275	-0.258	-0.258	0.000	0.000	0.000	0.000
115	A	118	GLN	0	-0.060	-0.038	29.233	0.193	0.193	0.000	0.000	0.000	0.000
116	A	119	PRO	0	0.060	0.026	25.098	-0.205	-0.205	0.000	0.000	0.000	0.000
117	A	120	SER	0	-0.020	-0.010	24.602	-0.430	-0.430	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.871	0.939	26.578	10.311	10.311	0.000	0.000	0.000	0.000
119	A	122	ASN	0	-0.068	-0.039	23.109	0.171	0.171	0.000	0.000	0.000	0.000
120	A	123	GLN	0	0.048	0.007	18.305	-0.863	-0.863	0.000	0.000	0.000	0.000
121	A	124	VAL	0	-0.035	-0.021	17.601	-0.533	-0.533	0.000	0.000	0.000	0.000
122	A	125	VAL	0	0.005	0.011	15.438	0.771	0.771	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.009	-0.012	16.311	-0.970	-0.970	0.000	0.000	0.000	0.000
124	A	127	VAL	0	-0.018	0.000	17.404	0.417	0.417	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.851	-0.917	19.853	-12.016	-12.016	0.000	0.000	0.000	0.000
126	A	129	PHE	0	-0.003	-0.019	20.452	0.039	0.039	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.821	-0.905	25.728	-10.245	-10.245	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.031	-0.065	28.997	0.130	0.130	0.000	0.000	0.000	0.000
129	A	132	TRP	0	-0.065	-0.041	32.272	0.575	0.575	0.000	0.000	0.000	0.000
130	A	133	THR	0	-0.008	0.007	33.891	-0.108	-0.108	0.000	0.000	0.000	0.000
131	A	134	ASN	0	-0.041	-0.031	33.040	0.430	0.430	0.000	0.000	0.000	0.000
132	A	135	PRO	0	-0.037	-0.021	36.381	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	136	ASN	0	-0.054	-0.031	35.674	0.215	0.215	0.000	0.000	0.000	0.000
134	A	137	PHE	0	0.002	-0.002	31.300	0.051	0.051	0.000	0.000	0.000	0.000
135	A	138	PRO	0	-0.035	-0.010	33.727	0.088	0.088	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.728	-0.871	31.568	-10.210	-10.210	0.000	0.000	0.000	0.000
137	A	140	PRO	0	-0.017	-0.006	31.486	0.344	0.344	0.000	0.000	0.000	0.000
138	A	141	SER	0	-0.016	-0.002	34.583	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	142	TYR	0	-0.038	-0.015	32.864	0.165	0.165	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.882	0.940	32.746	8.489	8.489	0.000	0.000	0.000	0.000
141	A	144	HIS	1	0.869	0.942	28.407	10.609	10.609	0.000	0.000	0.000	0.000
142	A	145	ILE	0	0.018	0.026	23.981	-0.201	-0.201	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.013	-0.003	24.637	0.404	0.404	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.023	0.002	19.906	-0.595	-0.595	0.000	0.000	0.000	0.000
145	A	148	ASN	0	0.055	0.018	21.185	0.633	0.633	0.000	0.000	0.000	0.000
146	A	149	VAL	0	0.022	0.005	19.717	-0.919	-0.919	0.000	0.000	0.000	0.000
147	A	150	ASN	0	-0.026	-0.006	19.631	0.601	0.601	0.000	0.000	0.000	0.000
148	A	151	SER	0	-0.010	-0.001	22.531	0.641	0.641	0.000	0.000	0.000	0.000
149	A	152	ILE	0	0.011	0.000	24.944	-0.479	-0.479	0.000	0.000	0.000	0.000
150	A	153	VAL	0	-0.055	-0.015	27.218	0.202	0.202	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.017	-0.024	25.545	-0.135	-0.135	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.062	-0.022	22.972	0.406	0.406	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.002	0.002	24.884	0.344	0.344	0.000	0.000	0.000	0.000
154	A	157	THR	0	-0.003	-0.012	25.747	-0.224	-0.224	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.840	0.914	27.285	11.459	11.459	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.876	0.937	29.198	8.503	8.503	0.000	0.000	0.000	0.000
157	A	160	TRP	0	-0.010	-0.012	28.183	-0.331	-0.331	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.786	-0.896	31.406	-8.560	-8.560	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.808	-0.911	34.289	-8.611	-8.611	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.062	-0.041	35.784	0.062	0.062	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.754	-0.829	31.641	-9.592	-9.592	0.000	0.000	0.000	0.000
162	A	165	ILE	0	-0.025	0.013	31.393	-0.171	-0.171	0.000	0.000	0.000	0.000
163	A	166	PHE	0	-0.074	-0.047	33.201	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	167	SER	0	-0.044	-0.018	32.943	0.198	0.198	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.011	0.004	35.039	0.175	0.175	0.000	0.000	0.000	0.000
166	A	169	LYS	1	0.755	0.866	32.053	8.936	8.936	0.000	0.000	0.000	0.000
167	A	170	ILE	0	-0.033	-0.017	26.301	-0.146	-0.146	0.000	0.000	0.000	0.000
168	A	171	ALA	0	0.022	0.031	26.247	0.115	0.115	0.000	0.000	0.000	0.000
169	A	172	THR	0	-0.013	-0.023	21.161	-0.394	-0.394	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.013	0.022	19.997	0.297	0.297	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.876	0.929	17.176	13.929	13.929	0.000	0.000	0.000	0.000
172	A	175	ILE	0	0.006	-0.005	14.325	0.911	0.911	0.000	0.000	0.000	0.000
173	A	176	SER	0	-0.010	-0.009	12.788	-1.189	-1.189	0.000	0.000	0.000	0.000
174	A	177	TYR	0	-0.048	-0.038	10.247	1.546	1.546	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.822	-0.908	10.972	-24.202	-24.202	0.000	0.000	0.000	0.000
176	A	179	GLY	0	0.026	-0.004	10.801	1.483	1.483	0.000	0.000	0.000	0.000
177	A	180	SER	0	-0.023	-0.014	11.821	0.555	0.555	0.000	0.000	0.000	0.000
178	A	181	ALA	0	-0.052	-0.032	14.076	1.301	1.301	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.852	-0.900	14.976	-17.895	-17.895	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.043	-0.019	15.777	1.401	1.401	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.030	0.004	14.378	-1.357	-1.357	0.000	0.000	0.000	0.000
182	A	185	THR	0	-0.005	-0.032	16.383	1.181	1.181	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.013	-0.009	17.179	-0.972	-0.972	0.000	0.000	0.000	0.000
184	A	187	VAL	0	-0.002	-0.010	19.703	0.749	0.749	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.007	0.003	21.431	-0.496	-0.496	0.000	0.000	0.000	0.000
186	A	189	SER	0	0.010	-0.019	23.925	0.178	0.178	0.000	0.000	0.000	0.000
187	A	190	TYR	0	0.024	0.009	25.913	-0.314	-0.314	0.000	0.000	0.000	0.000
188	A	191	PRO	0	-0.018	-0.017	28.889	0.074	0.074	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.846	-0.899	30.372	-8.913	-8.913	0.000	0.000	0.000	0.000
190	A	193	GLY	0	-0.005	0.001	31.539	0.192	0.192	0.000	0.000	0.000	0.000
191	A	194	SER	0	-0.063	-0.047	31.050	0.124	0.124	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.830	-0.892	26.373	-11.990	-11.990	0.000	0.000	0.000	0.000
193	A	196	TYR	0	-0.088	-0.060	26.495	0.328	0.328	0.000	0.000	0.000	0.000
194	A	197	ILE	0	0.022	0.013	23.138	-0.541	-0.541	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.042	-0.010	23.193	0.634	0.634	0.000	0.000	0.000	0.000
196	A	199	SER	0	-0.012	-0.009	20.957	-0.834	-0.834	0.000	0.000	0.000	0.000
197	A	200	HIS	0	-0.023	-0.014	20.430	1.298	1.298	0.000	0.000	0.000	0.000
198	A	201	SER	0	0.037	0.037	19.571	-0.666	-0.666	0.000	0.000	0.000	0.000
199	A	202	VAL	0	-0.058	-0.038	16.360	0.722	0.722	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.694	-0.809	16.083	-20.173	-20.173	0.000	0.000	0.000	0.000
201	A	204	MET	0	-0.015	-0.007	11.970	0.936	0.936	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.861	0.886	13.827	19.943	19.943	0.000	0.000	0.000	0.000
203	A	206	GLN	0	-0.085	-0.031	15.571	1.036	1.036	0.000	0.000	0.000	0.000
204	A	207	ASN	0	-0.071	-0.040	17.235	1.579	1.579	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.017	0.017	13.329	0.473	0.473	0.000	0.000	0.000	0.000
206	A	209	PRO	0	0.007	0.014	13.820	-0.065	-0.065	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.841	-0.916	10.742	-24.704	-24.704	0.000	0.000	0.000	0.000
208	A	211	SER	0	-0.038	-0.015	8.959	-4.659	-4.659	0.000	0.000	0.000	0.000
209	A	212	VAL	0	0.001	0.000	9.125	3.508	3.508	0.000	0.000	0.000	0.000
210	A	213	ARG	1	0.832	0.912	9.652	19.129	19.129	0.000	0.000	0.000	0.000
211	A	214	VAL	0	0.017	0.002	9.231	0.934	0.934	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.047	0.009	11.936	0.156	0.156	0.000	0.000	0.000	0.000
213	A	216	ILE	0	-0.046	-0.002	15.306	0.147	0.147	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.032	-0.034	18.581	0.256	0.256	0.000	0.000	0.000	0.000
215	A	218	ALA	0	0.011	-0.003	21.924	0.066	0.066	0.000	0.000	0.000	0.000
216	A	219	SER	0	-0.011	-0.031	25.638	-0.147	-0.147	0.000	0.000	0.000	0.000
217	A	220	THR	0	0.003	0.002	29.104	0.046	0.046	0.000	0.000	0.000	0.000
218	A	221	GLY	0	0.113	0.059	32.899	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	222	ASN	0	-0.019	-0.008	35.804	0.094	0.094	0.000	0.000	0.000	0.000
220	A	223	ASN	0	-0.028	0.001	37.878	0.338	0.338	0.000	0.000	0.000	0.000
221	A	224	GLN	0	-0.029	-0.030	37.530	-0.027	-0.027	0.000	0.000	0.000	0.000
222	A	225	PHE	0	-0.047	-0.018	38.208	0.072	0.072	0.000	0.000	0.000	0.000
223	A	226	LEU	0	0.045	0.027	30.630	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	227	THR	0	-0.041	-0.023	30.821	0.092	0.092	0.000	0.000	0.000	0.000
225	A	228	VAL	0	0.027	0.030	25.472	0.056	0.056	0.000	0.000	0.000	0.000
226	A	229	TYR	0	-0.014	-0.008	26.639	0.129	0.129	0.000	0.000	0.000	0.000
227	A	230	ILE	0	0.013	0.005	19.938	-0.035	-0.035	0.000	0.000	0.000	0.000
228	A	231	LEU	0	-0.035	-0.027	23.396	0.106	0.106	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.028	-0.016	19.600	-0.166	-0.166	0.000	0.000	0.000	0.000
230	A	233	TRP	0	0.009	-0.011	13.292	0.263	0.263	0.000	0.000	0.000	0.000
231	A	234	ARG	1	0.905	0.974	11.254	21.760	21.760	0.000	0.000	0.000	0.000
232	A	235	PHE	0	0.026	0.022	5.515	0.954	0.954	0.000	0.000	0.000	0.000
233	A	236	SER	0	-0.003	-0.015	5.828	0.631	0.631	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)