FMO DATABASE

FMODB ID: J4RK9

Calculation Name: 1HWM-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | beta-d-mannopyranose | beta-d-galactopyranose | alpha-d-mannopyranose

Ligand 3-letter code: NAG | BMA | GAL | MAN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HWM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9AVR2

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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3344491.661341
FMO2-HF: Nuclear repulsion	3246500.858996
FMO2-HF: Total energy	-97990.802345
FMO2-MP2: Total energy	-98279.636418

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:ILE)

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

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.
-62.239	-52.855	15.264	-8.233	-16.413	-0.093

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.799 / q_NPA : 0.905

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	TYR	0	-0.018	-0.021	2.549	-9.024	-3.705	4.556	-3.057	-6.819	-0.030
4	A	4	PRO	0	-0.013	0.001	4.100	3.987	4.077	0.001	-0.023	-0.067	0.000
50	A	50	VAL	0	0.073	0.022	3.723	-1.481	-1.289	0.001	-0.027	-0.166	0.000
51	A	51	LYS	1	0.881	0.941	2.248	24.482	25.247	1.031	-0.689	-1.107	0.001
52	A	52	ASN	0	-0.020	-0.007	3.310	-1.350	-1.196	0.019	0.202	-0.374	-0.001
100	A	100	ASN	0	-0.109	-0.061	2.195	-13.846	-12.880	4.485	-1.990	-3.461	-0.016
101	A	101	LEU	0	-0.013	-0.007	2.172	-33.198	-31.619	2.775	-1.658	-2.696	-0.038
102	A	102	PHE	0	0.020	-0.007	4.744	3.035	3.153	-0.001	-0.005	-0.111	0.000
103	A	103	LEU	0	0.032	0.036	2.369	1.880	2.081	2.397	-0.986	-1.612	-0.009
5	A	5	SER	0	0.032	0.003	7.690	0.099	0.099	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.045	-0.018	10.490	1.562	1.562	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.015	-0.012	14.117	-0.802	-0.802	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.013	-0.005	16.859	0.848	0.848	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.046	0.022	20.525	-0.222	-0.222	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.049	0.029	23.017	0.416	0.416	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.006	0.004	26.265	0.596	0.596	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.015	-0.002	27.850	-0.103	-0.103	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.042	-0.002	26.741	0.138	0.138	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.954	0.970	28.369	9.956	9.956	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.053	0.030	28.359	-0.414	-0.414	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.043	-0.019	28.643	-0.193	-0.193	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.061	0.013	25.035	-0.280	-0.280	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.018	-0.003	23.768	-0.318	-0.318	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.865	0.914	23.623	10.750	10.750	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.816	-0.893	23.067	-11.984	-11.984	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.031	0.002	16.894	-0.550	-0.550	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.041	0.011	18.997	-0.804	-0.804	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.767	0.868	20.244	13.156	13.156	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.006	-0.015	16.551	-0.564	-0.564	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.010	-0.001	14.618	-0.916	-0.916	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.767	0.846	15.614	12.090	12.090	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.779	-0.869	17.024	-14.503	-14.503	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.833	0.918	11.521	21.013	21.013	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.011	-0.005	12.036	-1.448	-1.448	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.019	0.020	14.037	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.037	-0.001	11.734	0.785	0.785	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.028	0.014	14.393	-0.673	-0.673	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.043	-0.032	16.200	-0.482	-0.482	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.035	0.031	18.821	0.380	0.380	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.918	-0.979	22.490	-11.794	-11.794	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.013	0.006	24.795	0.267	0.267	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.020	-0.017	28.077	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.008	0.014	28.215	0.104	0.104	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.057	-0.026	25.649	-0.277	-0.277	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.002	-0.008	20.520	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.026	0.003	21.233	-0.100	-0.100	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.040	-0.016	16.223	-0.380	-0.380	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.838	0.911	11.286	19.950	19.950	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.919	0.965	15.980	13.436	13.436	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.819	-0.918	13.373	-20.059	-20.059	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.045	-0.025	13.589	-0.883	-0.883	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.892	-0.949	14.110	-16.742	-16.742	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.013	0.034	8.763	-0.772	-0.772	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.006	-0.008	7.169	-0.590	-0.590	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.867	0.932	5.554	26.206	26.206	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.002	-0.001	5.053	3.188	3.188	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.017	0.013	6.470	-2.140	-2.140	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.032	-0.008	6.346	0.528	0.528	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.036	0.010	9.836	1.709	1.709	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.922	0.956	12.350	21.507	21.507	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.007	0.004	15.298	0.983	0.983	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.048	-0.031	18.861	-0.519	-0.519	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.001	-0.021	21.170	0.379	0.379	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.017	-0.037	24.502	-0.080	-0.080	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.040	-0.011	26.806	0.518	0.518	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.008	0.012	23.570	0.024	0.024	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.847	-0.904	21.381	-14.155	-14.155	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.060	-0.040	15.969	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.009	0.024	16.238	-1.084	-1.084	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.042	-0.023	10.331	-0.285	-0.285	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.011	-0.013	12.366	0.448	0.448	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.001	0.010	8.847	-1.000	-1.000	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.019	0.002	10.696	1.797	1.797	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.792	-0.860	10.668	-25.468	-25.468	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.002	-0.009	9.794	1.823	1.823	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.052	-0.042	12.321	1.573	1.573	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.021	0.000	14.687	0.795	0.795	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.054	0.024	15.692	0.859	0.859	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.016	0.001	16.166	0.885	0.885	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.001	0.004	14.564	-1.589	-1.589	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.015	-0.015	10.852	0.810	0.810	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.005	-0.003	10.500	-0.072	-0.072	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.008	-0.008	12.553	-0.598	-0.598	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.046	-0.040	10.926	-0.936	-0.936	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.052	0.026	12.935	0.390	0.390	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.017	0.020	15.744	-0.617	-0.617	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.040	0.029	13.793	0.591	0.591	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.011	0.011	13.904	-0.644	-0.644	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.017	0.002	10.701	-0.656	-0.656	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.011	-0.003	12.697	0.761	0.761	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.009	0.000	8.550	-0.577	-0.577	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.017	0.015	14.422	1.274	1.274	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.867	0.930	16.938	12.204	12.204	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.849	-0.942	18.438	-16.151	-16.151	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.052	-0.009	13.033	-0.569	-0.569	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.008	-0.022	11.865	-0.169	-0.169	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.817	-0.899	9.363	-28.571	-28.571	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.002	0.005	6.503	-3.153	-3.153	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.059	0.048	6.391	-3.998	-3.998	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.934	0.972	6.825	16.569	16.569	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.025	-0.011	5.255	-2.527	-2.527	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.007	-0.001	5.826	0.132	0.132	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.055	-0.017	8.803	3.628	3.628	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.008	0.000	10.906	-0.789	-0.789	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.030	-0.009	8.173	2.901	2.901	0.000	0.000	0.000	0.000
108	A	108	HIS	1	0.843	0.913	13.142	19.617	19.617	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.001	-0.003	15.443	-1.370	-1.370	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.003	0.020	17.751	0.902	0.902	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.032	0.003	20.227	-0.063	-0.063	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.003	-0.004	21.571	0.555	0.555	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.023	0.002	20.836	-0.561	-0.561	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.041	0.017	19.760	0.284	0.284	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.042	-0.007	20.709	-0.237	-0.237	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.031	-0.021	24.051	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.831	-0.909	26.492	-10.624	-10.624	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.034	-0.009	25.247	0.228	0.228	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.001	0.002	21.914	0.087	0.087	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.746	-0.859	26.002	-10.013	-10.013	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.111	-0.073	29.730	0.251	0.251	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.044	-0.020	26.528	0.226	0.226	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.048	-0.021	28.110	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.022	0.005	29.465	0.237	0.237	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.060	-0.038	32.050	0.280	0.280	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.891	0.940	31.940	9.209	9.209	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.859	0.899	28.123	10.745	10.745	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.858	-0.939	31.910	-9.238	-9.238	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.095	-0.049	34.900	0.264	0.264	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.050	-0.009	29.201	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.818	-0.900	32.808	-9.528	-9.528	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.019	-0.008	27.994	-0.491	-0.491	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.053	0.003	29.588	0.441	0.441	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.024	-0.014	29.087	-0.387	-0.387	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.034	0.017	29.001	-0.379	-0.379	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.031	0.020	29.727	-0.232	-0.232	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.010	0.009	22.890	-0.372	-0.372	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.815	-0.915	24.969	-12.146	-12.146	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.020	0.023	26.014	-0.305	-0.305	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.002	0.002	23.993	-0.181	-0.181	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.033	-0.018	20.397	-0.550	-0.550	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.022	-0.008	21.934	-0.471	-0.471	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.063	-0.048	24.178	0.070	0.070	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.049	-0.020	19.159	-0.183	-0.183	0.000	0.000	0.000	0.000
145	A	145	TRP	0	-0.003	-0.017	17.335	-1.451	-1.451	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.078	-0.036	20.685	-0.178	-0.178	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.947	-0.960	21.114	-14.468	-14.468	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.066	0.039	22.323	0.504	0.504	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.001	0.006	24.787	-0.235	-0.235	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.010	0.016	20.508	0.008	0.008	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.032	0.012	23.119	-0.261	-0.261	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.923	0.925	24.595	10.221	10.221	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.015	-0.008	23.287	0.227	0.227	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.000	-0.010	18.043	-0.371	-0.371	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.016	0.014	22.040	-0.203	-0.203	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.023	0.012	25.172	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.018	-0.011	17.767	-0.063	-0.063	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.007	-0.014	19.983	-0.485	-0.485	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.014	-0.035	21.926	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.017	0.014	24.495	0.321	0.321	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.015	0.006	18.014	-0.120	-0.120	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.015	-0.005	17.877	0.169	0.169	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.731	-0.820	20.023	-12.942	-12.942	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.008	0.018	23.638	0.451	0.451	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.021	-0.012	19.667	0.256	0.256	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.805	0.906	19.476	14.735	14.735	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.044	0.005	23.531	0.358	0.358	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.872	0.907	27.062	10.673	10.673	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.025	0.022	28.683	0.085	0.085	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.037	0.021	27.240	0.189	0.189	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.817	-0.885	26.164	-11.723	-11.723	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.054	-0.031	27.811	0.024	0.024	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.853	-0.933	31.509	-8.832	-8.832	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.010	0.010	26.853	0.168	0.168	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.894	0.948	28.777	10.167	10.167	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.896	0.944	30.823	8.608	8.608	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.009	-0.010	31.248	0.061	0.061	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.003	-0.008	27.280	0.056	0.056	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.048	-0.026	31.953	0.163	0.163	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.035	-0.012	34.643	0.085	0.085	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.002	0.018	33.541	0.168	0.168	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.002	0.008	35.929	0.090	0.090	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.075	-0.070	34.468	-0.385	-0.385	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.014	-0.001	30.658	0.275	0.275	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.064	0.044	34.095	-0.204	-0.204	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.021	-0.016	31.391	0.160	0.160	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.013	0.008	33.934	0.230	0.230	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.075	0.031	35.541	-0.233	-0.233	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.006	0.010	35.684	-0.142	-0.142	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.032	-0.008	29.163	-0.120	-0.120	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.025	0.010	31.396	-0.286	-0.286	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.017	0.002	32.061	-0.080	-0.080	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.048	-0.002	29.938	-0.095	-0.095	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.785	-0.875	27.666	-11.264	-11.264	0.000	0.000	0.000	0.000
195	A	195	ASN	0	0.005	0.006	27.787	-0.622	-0.622	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.007	0.011	30.146	0.157	0.157	0.000	0.000	0.000	0.000
197	A	197	TRP	0	0.042	0.024	20.138	-0.077	-0.077	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.016	0.014	26.042	-0.047	-0.047	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.015	-0.001	27.021	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.021	0.012	29.096	0.061	0.061	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.006	-0.015	25.529	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.052	-0.010	27.540	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.767	-0.889	29.604	-8.482	-8.482	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.013	0.009	29.586	0.195	0.195	0.000	0.000	0.000	0.000
205	A	205	GLN	0	0.019	-0.009	24.489	0.015	0.015	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.030	-0.020	29.645	0.093	0.093	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.025	-0.024	32.854	0.279	0.279	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.026	0.024	32.027	0.207	0.207	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.873	-0.948	30.720	-9.462	-9.462	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.029	-0.022	32.615	0.234	0.234	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.056	0.001	35.542	0.296	0.296	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.025	-0.011	36.164	-0.203	-0.203	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.024	-0.026	38.123	-0.117	-0.117	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.017	0.000	34.398	-0.196	-0.196	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.021	-0.006	37.335	0.225	0.225	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.016	-0.006	37.697	0.216	0.216	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.038	-0.031	38.722	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.017	-0.013	33.855	-0.144	-0.144	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.057	-0.027	35.147	0.335	0.335	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.013	-0.029	34.071	-0.315	-0.315	0.000	0.000	0.000	0.000
221	A	221	GLN	0	0.020	0.016	37.617	0.399	0.399	0.000	0.000	0.000	0.000
222	A	222	ASN	0	0.015	0.018	39.115	-0.195	-0.195	0.000	0.000	0.000	0.000
223	A	223	TYR	0	0.013	-0.009	39.084	-0.131	-0.131	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.834	-0.892	42.024	-7.019	-7.019	0.000	0.000	0.000	0.000
225	A	225	HIS	0	-0.055	-0.033	40.648	-0.097	-0.097	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.056	-0.038	43.304	0.082	0.082	0.000	0.000	0.000	0.000
227	A	227	PRO	0	-0.049	-0.032	42.542	-0.141	-0.141	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.871	0.920	40.591	7.628	7.628	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.015	-0.014	40.452	-0.156	-0.156	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.029	0.003	36.796	0.120	0.120	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.834	-0.918	38.763	-7.454	-7.454	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.016	-0.010	38.713	-0.041	-0.041	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.069	0.024	30.832	-0.096	-0.096	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.823	-0.919	35.548	-8.180	-8.180	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.837	-0.907	37.820	-7.577	-7.577	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.036	0.016	31.365	-0.112	-0.112	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.047	-0.003	30.614	-0.351	-0.351	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.836	0.905	33.803	7.597	7.597	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.039	-0.002	35.900	0.058	0.058	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.005	-0.024	31.016	-0.211	-0.211	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.006	0.001	30.773	-0.291	-0.291	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.022	-0.003	26.697	-0.353	-0.353	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.025	-0.006	24.289	0.258	0.258	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.012	0.010	19.532	-0.276	-0.276	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.013	0.020	22.628	0.293	0.293	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.012	0.013	20.017	-0.699	-0.699	0.000	0.000	0.000	0.000
247	A	247	PHE	0	0.056	0.024	20.263	0.536	0.536	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.836	0.916	21.992	11.087	11.087	0.000	0.000	0.000	0.000
249	A	249	CYS	0	-0.019	0.008	25.265	0.302	0.302	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.081	-0.066	25.284	-0.499	-0.499	0.000	0.000	0.000	0.000
251	A	251	ALA	-1	-0.886	-0.919	27.147	-9.737	-9.737	0.000	0.000	0.000	0.000

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