FMO DATABASE

FMODB ID: LQ6G9

Calculation Name: 1HG8-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HG8

Chain ID: A

ChEMBL ID:

UniProt ID: Q07181

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	345
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5012680.804148
FMO2-HF: Nuclear repulsion	4883997.88487
FMO2-HF: Total energy	-128682.919277
FMO2-MP2: Total energy	-129055.113073

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:25:ASP)

Summations of interaction energy for fragment #1(A:25: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.
-39.876	-36.786	14.084	-7.644	-9.531	0.07

Interaction energy analysis for fragmet #1(A:25:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.036

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	27	CYS	0	-0.060	-0.021	1.856	-14.214	-14.150	10.857	-5.408	-5.514	0.044
4	A	28	SER	0	-0.004	0.012	2.488	-13.463	-10.646	3.211	-2.088	-3.940	0.025
5	A	29	VAL	0	0.030	0.023	4.004	-9.862	-9.653	0.016	-0.148	-0.077	0.001
6	A	30	THR	0	0.022	0.002	5.857	0.359	0.359	0.000	0.000	0.000	0.000
7	A	31	GLU	-1	-0.898	-0.939	8.269	-4.270	-4.270	0.000	0.000	0.000	0.000
8	A	32	TYR	0	-0.015	-0.028	10.545	-0.152	-0.152	0.000	0.000	0.000	0.000
9	A	33	SER	0	-0.044	-0.026	11.306	0.193	0.193	0.000	0.000	0.000	0.000
10	A	34	GLY	0	0.012	0.008	8.422	-0.274	-0.274	0.000	0.000	0.000	0.000
11	A	35	LEU	0	-0.007	-0.005	9.291	0.987	0.987	0.000	0.000	0.000	0.000
12	A	36	ALA	0	0.042	0.018	10.889	0.831	0.831	0.000	0.000	0.000	0.000
13	A	37	THR	0	0.012	0.001	7.881	0.570	0.570	0.000	0.000	0.000	0.000
14	A	38	ALA	0	0.037	0.035	6.889	0.949	0.949	0.000	0.000	0.000	0.000
15	A	39	VAL	0	0.014	0.003	7.779	1.026	1.026	0.000	0.000	0.000	0.000
16	A	40	SER	0	-0.014	-0.008	11.227	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	41	SER	0	-0.079	-0.047	7.377	-0.821	-0.821	0.000	0.000	0.000	0.000
18	A	43	LYS	1	0.884	0.945	7.926	-4.079	-4.079	0.000	0.000	0.000	0.000
19	A	44	ASN	0	-0.024	-0.014	7.865	-1.679	-1.679	0.000	0.000	0.000	0.000
20	A	45	ILE	0	0.014	0.018	6.491	4.248	4.248	0.000	0.000	0.000	0.000
21	A	46	VAL	0	-0.027	-0.014	5.572	-1.745	-1.745	0.000	0.000	0.000	0.000
22	A	47	LEU	0	0.026	0.015	7.344	-0.537	-0.537	0.000	0.000	0.000	0.000
23	A	48	ASN	0	-0.035	-0.057	6.071	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	49	GLY	0	-0.006	0.030	10.239	-0.286	-0.286	0.000	0.000	0.000	0.000
25	A	50	PHE	0	-0.007	-0.010	10.748	-0.507	-0.507	0.000	0.000	0.000	0.000
26	A	51	GLN	0	-0.002	0.005	14.836	0.307	0.307	0.000	0.000	0.000	0.000
27	A	52	VAL	0	-0.008	-0.001	16.978	-0.231	-0.231	0.000	0.000	0.000	0.000
28	A	53	PRO	0	-0.023	-0.015	17.612	0.013	0.013	0.000	0.000	0.000	0.000
29	A	54	THR	0	0.018	-0.016	20.657	0.100	0.100	0.000	0.000	0.000	0.000
30	A	55	GLY	0	0.029	0.011	24.042	-0.072	-0.072	0.000	0.000	0.000	0.000
31	A	56	LYS	1	0.831	0.921	20.027	0.302	0.302	0.000	0.000	0.000	0.000
32	A	57	GLN	0	0.054	0.033	20.980	0.001	0.001	0.000	0.000	0.000	0.000
33	A	58	LEU	0	-0.035	-0.023	14.944	-0.077	-0.077	0.000	0.000	0.000	0.000
34	A	59	ASP	-1	-0.826	-0.891	17.685	1.179	1.179	0.000	0.000	0.000	0.000
35	A	60	LEU	0	-0.038	-0.025	13.942	0.327	0.327	0.000	0.000	0.000	0.000
36	A	61	SER	0	-0.026	-0.037	17.027	0.095	0.095	0.000	0.000	0.000	0.000
37	A	62	SER	0	0.000	-0.011	16.879	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	63	LEU	0	-0.037	-0.010	13.412	0.315	0.315	0.000	0.000	0.000	0.000
39	A	64	GLN	0	-0.013	-0.001	11.686	-0.370	-0.370	0.000	0.000	0.000	0.000
40	A	65	ASN	0	0.022	0.014	15.886	0.163	0.163	0.000	0.000	0.000	0.000
41	A	66	ASP	-1	-0.837	-0.908	16.088	2.965	2.965	0.000	0.000	0.000	0.000
42	A	67	SER	0	-0.049	-0.021	12.685	0.625	0.625	0.000	0.000	0.000	0.000
43	A	68	THR	0	-0.019	-0.008	11.930	-0.780	-0.780	0.000	0.000	0.000	0.000
44	A	69	VAL	0	-0.008	-0.006	10.852	1.352	1.352	0.000	0.000	0.000	0.000
45	A	70	THR	0	-0.028	-0.010	9.967	-0.866	-0.866	0.000	0.000	0.000	0.000
46	A	71	PHE	0	0.029	0.009	10.725	0.535	0.535	0.000	0.000	0.000	0.000
47	A	72	LYS	1	0.883	0.916	8.433	-4.537	-4.537	0.000	0.000	0.000	0.000
48	A	73	GLY	0	0.030	0.027	13.054	-0.282	-0.282	0.000	0.000	0.000	0.000
49	A	74	THR	0	0.034	0.005	15.363	0.080	0.080	0.000	0.000	0.000	0.000
50	A	75	THR	0	-0.009	0.000	15.478	-0.112	-0.112	0.000	0.000	0.000	0.000
51	A	76	THR	0	-0.012	-0.001	17.387	0.000	0.000	0.000	0.000	0.000	0.000
52	A	77	PHE	0	0.056	0.023	19.597	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	78	ALA	0	0.033	0.016	22.320	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	79	THR	0	-0.031	-0.024	24.122	0.067	0.067	0.000	0.000	0.000	0.000
55	A	80	THR	0	0.008	0.021	26.060	-0.095	-0.095	0.000	0.000	0.000	0.000
56	A	81	ALA	0	-0.039	-0.013	28.631	0.051	0.051	0.000	0.000	0.000	0.000
57	A	82	ASP	-1	-0.881	-0.951	31.225	0.066	0.066	0.000	0.000	0.000	0.000
58	A	83	ASN	0	0.056	0.016	32.306	0.020	0.020	0.000	0.000	0.000	0.000
59	A	84	ASP	-1	-0.887	-0.931	32.844	0.247	0.247	0.000	0.000	0.000	0.000
60	A	85	PHE	0	-0.087	-0.043	24.109	0.040	0.040	0.000	0.000	0.000	0.000
61	A	86	ASN	0	0.021	-0.008	24.945	0.048	0.048	0.000	0.000	0.000	0.000
62	A	87	PRO	0	-0.051	-0.018	23.889	0.002	0.002	0.000	0.000	0.000	0.000
63	A	88	ILE	0	-0.013	-0.002	19.608	0.052	0.052	0.000	0.000	0.000	0.000
64	A	89	VAL	0	0.037	0.052	20.814	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	90	ILE	0	-0.030	-0.021	19.052	0.196	0.196	0.000	0.000	0.000	0.000
66	A	91	SER	0	-0.041	-0.027	19.959	-0.197	-0.197	0.000	0.000	0.000	0.000
67	A	92	GLY	0	0.056	0.030	19.481	0.211	0.211	0.000	0.000	0.000	0.000
68	A	93	SER	0	-0.031	-0.017	20.277	-0.145	-0.145	0.000	0.000	0.000	0.000
69	A	94	ASN	0	-0.029	-0.029	19.866	0.202	0.202	0.000	0.000	0.000	0.000
70	A	95	ILE	0	-0.008	0.016	16.826	0.309	0.309	0.000	0.000	0.000	0.000
71	A	96	THR	0	-0.010	-0.010	15.884	-0.390	-0.390	0.000	0.000	0.000	0.000
72	A	97	ILE	0	0.017	0.018	15.274	0.558	0.558	0.000	0.000	0.000	0.000
73	A	98	THR	0	0.008	-0.028	14.537	-0.326	-0.326	0.000	0.000	0.000	0.000
74	A	99	GLY	0	0.058	0.026	15.001	0.242	0.242	0.000	0.000	0.000	0.000
75	A	100	ALA	0	-0.021	0.000	13.070	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	101	SER	0	-0.001	-0.018	15.213	-0.298	-0.298	0.000	0.000	0.000	0.000
77	A	102	GLY	0	-0.012	-0.003	17.231	0.023	0.023	0.000	0.000	0.000	0.000
78	A	103	HIS	0	-0.073	-0.002	15.812	-0.171	-0.171	0.000	0.000	0.000	0.000
79	A	104	VAL	0	0.007	0.006	17.529	-0.108	-0.108	0.000	0.000	0.000	0.000
80	A	105	ILE	0	-0.005	0.003	17.986	0.028	0.028	0.000	0.000	0.000	0.000
81	A	106	ASP	-1	-0.803	-0.882	20.424	0.321	0.321	0.000	0.000	0.000	0.000
82	A	107	GLY	0	0.049	0.001	22.954	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	108	ASN	0	-0.074	-0.042	25.342	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	109	GLY	0	0.049	0.022	27.150	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	110	GLN	0	-0.003	-0.018	30.133	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	111	ALA	0	-0.048	-0.001	30.340	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	112	TYR	0	0.018	-0.003	27.388	-0.054	-0.054	0.000	0.000	0.000	0.000
88	A	113	TRP	0	-0.081	-0.018	31.655	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	114	ASP	-1	-0.709	-0.871	36.137	0.090	0.090	0.000	0.000	0.000	0.000
90	A	115	GLY	0	0.005	0.003	39.764	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	116	LYS	1	0.796	0.905	41.233	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	117	GLY	0	0.020	0.027	38.135	0.006	0.006	0.000	0.000	0.000	0.000
93	A	118	SER	0	0.028	0.003	38.033	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	119	ASN	0	-0.036	-0.005	39.012	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	120	SER	0	0.048	0.025	41.687	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	121	ASN	0	-0.073	-0.024	43.109	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	122	SER	0	-0.071	-0.045	40.853	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	123	ASN	0	-0.081	-0.057	37.595	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	124	GLN	0	0.034	0.030	35.321	0.029	0.029	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.784	0.869	33.102	-0.179	-0.179	0.000	0.000	0.000	0.000
101	A	126	PRO	0	-0.018	0.014	28.639	0.015	0.015	0.000	0.000	0.000	0.000
102	A	127	ASP	-1	-0.853	-0.929	31.018	0.395	0.395	0.000	0.000	0.000	0.000
103	A	128	HIS	0	0.053	0.023	29.385	0.070	0.070	0.000	0.000	0.000	0.000
104	A	129	PHE	0	-0.030	-0.008	22.655	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	130	ILE	0	-0.010	-0.018	22.472	0.056	0.056	0.000	0.000	0.000	0.000
106	A	131	VAL	0	0.022	0.027	24.696	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	132	VAL	0	-0.036	-0.023	23.564	0.119	0.119	0.000	0.000	0.000	0.000
108	A	133	GLN	0	0.039	0.011	24.752	-0.100	-0.100	0.000	0.000	0.000	0.000
109	A	134	LYS	1	0.942	0.982	24.773	-0.673	-0.673	0.000	0.000	0.000	0.000
110	A	135	THR	0	0.017	0.023	22.625	0.150	0.150	0.000	0.000	0.000	0.000
111	A	136	THR	0	-0.012	-0.005	23.992	-0.110	-0.110	0.000	0.000	0.000	0.000
112	A	137	GLY	0	0.042	0.037	24.098	0.154	0.154	0.000	0.000	0.000	0.000
113	A	138	ASN	0	-0.030	-0.030	24.136	0.061	0.061	0.000	0.000	0.000	0.000
114	A	139	SER	0	0.000	0.004	21.838	0.196	0.196	0.000	0.000	0.000	0.000
115	A	140	LYS	1	0.895	0.934	19.179	-2.747	-2.747	0.000	0.000	0.000	0.000
116	A	141	ILE	0	0.009	0.011	20.052	0.248	0.248	0.000	0.000	0.000	0.000
117	A	142	THR	0	0.002	-0.008	19.129	-0.138	-0.138	0.000	0.000	0.000	0.000
118	A	143	ASN	0	-0.034	0.001	19.458	0.071	0.071	0.000	0.000	0.000	0.000
119	A	144	LEU	0	0.004	0.010	17.756	0.137	0.137	0.000	0.000	0.000	0.000
120	A	145	ASN	0	-0.037	-0.025	20.629	-0.177	-0.177	0.000	0.000	0.000	0.000
121	A	146	ILE	0	0.010	0.008	22.089	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	147	GLN	0	-0.036	-0.038	23.942	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	148	ASN	0	-0.032	-0.034	26.007	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	149	TRP	0	0.020	0.022	27.160	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	150	PRO	0	-0.034	-0.025	27.988	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	151	VAL	0	0.003	0.007	31.275	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	152	HIS	1	0.841	0.937	32.175	-0.425	-0.425	0.000	0.000	0.000	0.000
128	A	153	CYS	0	-0.069	-0.010	27.627	0.040	0.040	0.000	0.000	0.000	0.000
129	A	154	PHE	0	0.005	-0.016	23.227	0.080	0.080	0.000	0.000	0.000	0.000
130	A	155	ASP	-1	-0.850	-0.917	28.238	0.619	0.619	0.000	0.000	0.000	0.000
131	A	156	ILE	0	-0.042	-0.024	27.856	0.083	0.083	0.000	0.000	0.000	0.000
132	A	157	THR	0	0.047	0.015	29.277	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	158	GLY	0	0.029	0.014	29.494	0.065	0.065	0.000	0.000	0.000	0.000
134	A	159	SER	0	-0.039	-0.031	27.648	0.090	0.090	0.000	0.000	0.000	0.000
135	A	160	SER	0	-0.026	-0.031	28.317	-0.055	-0.055	0.000	0.000	0.000	0.000
136	A	161	GLN	0	-0.036	-0.017	27.926	0.145	0.145	0.000	0.000	0.000	0.000
137	A	162	LEU	0	0.015	0.033	24.418	0.114	0.114	0.000	0.000	0.000	0.000
138	A	163	THR	0	-0.005	-0.005	25.187	-0.105	-0.105	0.000	0.000	0.000	0.000
139	A	164	ILE	0	0.004	-0.006	24.577	0.148	0.148	0.000	0.000	0.000	0.000
140	A	165	SER	0	0.027	0.012	24.587	-0.082	-0.082	0.000	0.000	0.000	0.000
141	A	166	GLY	0	0.041	0.027	24.122	0.149	0.149	0.000	0.000	0.000	0.000
142	A	167	LEU	0	-0.074	-0.027	22.605	0.063	0.063	0.000	0.000	0.000	0.000
143	A	168	ILE	0	-0.020	-0.012	24.950	-0.117	-0.117	0.000	0.000	0.000	0.000
144	A	169	LEU	0	-0.001	0.010	25.907	0.027	0.027	0.000	0.000	0.000	0.000
145	A	170	ASP	-1	-0.822	-0.911	28.000	0.469	0.469	0.000	0.000	0.000	0.000
146	A	171	ASN	0	0.081	0.033	29.537	0.001	0.001	0.000	0.000	0.000	0.000
147	A	172	ARG	1	0.918	0.954	32.196	-0.540	-0.540	0.000	0.000	0.000	0.000
148	A	173	ALA	0	-0.079	-0.024	32.239	-0.043	-0.043	0.000	0.000	0.000	0.000
149	A	174	GLY	0	-0.001	-0.011	34.199	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	175	ASP	-1	-0.815	-0.891	36.247	0.329	0.329	0.000	0.000	0.000	0.000
151	A	176	LYS	1	0.852	0.925	35.671	-0.203	-0.203	0.000	0.000	0.000	0.000
152	A	177	PRO	0	-0.001	0.005	40.004	0.003	0.003	0.000	0.000	0.000	0.000
153	A	178	ASN	0	0.023	-0.013	37.308	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	179	ALA	0	-0.015	-0.018	40.554	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	180	LYS	1	0.877	0.952	36.035	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	181	SER	0	-0.038	-0.022	41.638	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	182	GLY	0	0.002	0.007	43.500	0.003	0.003	0.000	0.000	0.000	0.000
158	A	183	SER	0	-0.029	-0.022	46.264	0.000	0.000	0.000	0.000	0.000	0.000
159	A	184	LEU	0	0.007	0.012	44.240	0.011	0.011	0.000	0.000	0.000	0.000
160	A	185	PRO	0	0.052	0.039	41.028	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	186	ALA	0	-0.027	-0.009	37.758	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	187	ALA	0	0.019	0.014	35.469	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	188	HIS	0	-0.013	-0.024	37.258	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	189	ASN	0	-0.010	-0.004	37.509	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	190	THR	0	0.023	-0.005	33.802	0.011	0.011	0.000	0.000	0.000	0.000
166	A	191	ASP	-1	-0.831	-0.911	33.999	0.473	0.473	0.000	0.000	0.000	0.000
167	A	192	GLY	0	0.011	0.007	31.656	0.028	0.028	0.000	0.000	0.000	0.000
168	A	193	PHE	0	-0.013	-0.033	27.073	0.070	0.070	0.000	0.000	0.000	0.000
169	A	194	ASP	-1	-0.753	-0.859	31.833	0.518	0.518	0.000	0.000	0.000	0.000
170	A	195	ILE	0	-0.013	-0.011	32.141	0.058	0.058	0.000	0.000	0.000	0.000
171	A	196	SER	0	0.043	0.031	33.760	-0.058	-0.058	0.000	0.000	0.000	0.000
172	A	197	SER	0	-0.047	-0.051	33.913	0.045	0.045	0.000	0.000	0.000	0.000
173	A	198	SER	0	-0.019	-0.018	31.868	0.051	0.051	0.000	0.000	0.000	0.000
174	A	199	ASP	-1	-0.781	-0.847	32.781	0.730	0.730	0.000	0.000	0.000	0.000
175	A	200	HIS	0	-0.066	-0.057	32.264	0.068	0.068	0.000	0.000	0.000	0.000
176	A	201	VAL	0	-0.022	0.005	29.669	0.080	0.080	0.000	0.000	0.000	0.000
177	A	202	THR	0	0.001	-0.003	30.003	-0.082	-0.082	0.000	0.000	0.000	0.000
178	A	203	LEU	0	-0.009	-0.004	29.230	0.092	0.092	0.000	0.000	0.000	0.000
179	A	204	ASP	-1	-0.796	-0.872	29.338	0.922	0.922	0.000	0.000	0.000	0.000
180	A	205	ASN	0	-0.014	-0.020	28.583	0.021	0.021	0.000	0.000	0.000	0.000
181	A	206	ASN	0	-0.015	-0.007	27.437	0.137	0.137	0.000	0.000	0.000	0.000
182	A	207	HIS	0	0.009	0.004	29.320	-0.102	-0.102	0.000	0.000	0.000	0.000
183	A	208	VAL	0	-0.006	-0.005	30.051	0.043	0.043	0.000	0.000	0.000	0.000
184	A	209	TYR	0	-0.056	-0.028	31.191	-0.067	-0.067	0.000	0.000	0.000	0.000
185	A	210	ASN	0	-0.057	-0.058	33.299	0.004	0.004	0.000	0.000	0.000	0.000
186	A	211	GLN	0	-0.003	-0.005	35.449	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	212	ASP	-1	-0.781	-0.885	37.817	0.330	0.330	0.000	0.000	0.000	0.000
188	A	213	ASP	-1	-0.765	-0.826	38.241	0.439	0.439	0.000	0.000	0.000	0.000
189	A	214	CYS	0	-0.057	-0.011	34.671	0.058	0.058	0.000	0.000	0.000	0.000
190	A	215	VAL	0	0.010	-0.018	33.767	0.051	0.051	0.000	0.000	0.000	0.000
191	A	216	ALA	0	0.018	0.026	35.742	-0.040	-0.040	0.000	0.000	0.000	0.000
192	A	217	VAL	0	0.009	0.008	36.498	0.019	0.019	0.000	0.000	0.000	0.000
193	A	218	THR	0	-0.083	-0.047	37.632	-0.048	-0.048	0.000	0.000	0.000	0.000
194	A	219	SER	0	-0.036	-0.049	38.428	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	220	GLY	0	0.020	0.011	37.072	0.036	0.036	0.000	0.000	0.000	0.000
196	A	221	THR	0	-0.051	-0.058	37.083	-0.040	-0.040	0.000	0.000	0.000	0.000
197	A	222	ASN	0	-0.077	-0.046	36.673	0.022	0.022	0.000	0.000	0.000	0.000
198	A	223	ILE	0	-0.029	0.008	34.629	0.050	0.050	0.000	0.000	0.000	0.000
199	A	224	VAL	0	-0.011	-0.013	34.300	-0.048	-0.048	0.000	0.000	0.000	0.000
200	A	225	VAL	0	0.009	0.006	33.904	0.048	0.048	0.000	0.000	0.000	0.000
201	A	226	SER	0	-0.011	-0.036	33.558	-0.053	-0.053	0.000	0.000	0.000	0.000
202	A	227	ASN	0	-0.111	-0.059	33.272	0.005	0.005	0.000	0.000	0.000	0.000
203	A	228	MET	0	0.014	0.017	32.099	0.056	0.056	0.000	0.000	0.000	0.000
204	A	229	TYR	0	-0.025	-0.012	33.174	-0.064	-0.064	0.000	0.000	0.000	0.000
205	A	231	SER	0	0.006	-0.009	36.636	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	232	GLY	0	0.035	0.026	37.412	0.014	0.014	0.000	0.000	0.000	0.000
207	A	233	GLY	0	0.041	0.037	38.624	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	234	HIS	0	-0.064	-0.051	39.432	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	235	GLY	0	0.078	0.050	40.724	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	236	LEU	0	-0.039	-0.016	37.221	0.021	0.021	0.000	0.000	0.000	0.000
211	A	237	SER	0	0.006	-0.016	39.972	-0.031	-0.031	0.000	0.000	0.000	0.000
212	A	238	ILE	0	0.001	0.007	40.377	0.026	0.026	0.000	0.000	0.000	0.000
213	A	239	GLY	0	0.018	0.001	41.707	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	240	SER	0	-0.050	-0.027	41.795	0.018	0.018	0.000	0.000	0.000	0.000
215	A	241	VAL	0	0.035	0.033	43.253	0.013	0.013	0.000	0.000	0.000	0.000
216	A	242	GLY	0	0.063	0.025	45.292	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	243	GLY	0	-0.028	-0.017	46.486	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	244	LYS	1	0.892	0.955	40.694	-0.397	-0.397	0.000	0.000	0.000	0.000
219	A	245	SER	0	0.025	0.007	39.231	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	246	ASP	-1	-0.760	-0.841	39.127	0.500	0.500	0.000	0.000	0.000	0.000
221	A	247	ASN	0	-0.052	-0.023	41.381	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	248	VAL	0	0.030	0.015	42.611	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	249	VAL	0	0.013	0.023	41.152	0.028	0.028	0.000	0.000	0.000	0.000
224	A	250	ASP	-1	-0.897	-0.943	41.800	0.444	0.444	0.000	0.000	0.000	0.000
225	A	251	GLY	0	0.037	0.025	41.565	0.031	0.031	0.000	0.000	0.000	0.000
226	A	252	VAL	0	-0.022	-0.009	38.804	0.035	0.035	0.000	0.000	0.000	0.000
227	A	253	GLN	0	-0.030	-0.019	39.267	-0.048	-0.048	0.000	0.000	0.000	0.000
228	A	254	PHE	0	0.052	0.028	37.972	0.041	0.041	0.000	0.000	0.000	0.000
229	A	255	LEU	0	0.009	-0.007	38.026	-0.036	-0.036	0.000	0.000	0.000	0.000
230	A	256	SER	0	-0.014	-0.014	38.606	0.014	0.014	0.000	0.000	0.000	0.000
231	A	257	SER	0	0.016	0.005	37.670	0.051	0.051	0.000	0.000	0.000	0.000
232	A	258	GLN	0	-0.038	-0.017	38.406	-0.045	-0.045	0.000	0.000	0.000	0.000
233	A	259	VAL	0	0.001	0.010	38.935	0.022	0.022	0.000	0.000	0.000	0.000
234	A	260	VAL	0	0.030	0.004	39.829	-0.028	-0.028	0.000	0.000	0.000	0.000
235	A	261	ASN	0	-0.018	0.002	41.598	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	262	SER	0	0.022	0.014	41.505	0.009	0.009	0.000	0.000	0.000	0.000
237	A	263	GLN	0	0.036	0.032	43.498	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	264	ASN	0	-0.053	-0.068	44.724	-0.033	-0.033	0.000	0.000	0.000	0.000
239	A	265	GLY	0	0.050	0.024	44.300	0.018	0.018	0.000	0.000	0.000	0.000
240	A	266	CYS	0	-0.072	-0.024	43.591	0.034	0.034	0.000	0.000	0.000	0.000
241	A	267	ARG	1	0.851	0.912	42.812	-0.380	-0.380	0.000	0.000	0.000	0.000
242	A	268	ILE	0	-0.022	-0.002	44.769	0.021	0.021	0.000	0.000	0.000	0.000
243	A	269	LYS	1	0.885	0.952	42.040	-0.415	-0.415	0.000	0.000	0.000	0.000
244	A	270	SER	0	0.004	-0.013	46.549	0.016	0.016	0.000	0.000	0.000	0.000
245	A	271	ASN	0	-0.051	-0.042	45.790	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	272	SER	0	-0.033	-0.013	49.827	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	273	GLY	0	-0.008	-0.015	53.010	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	274	ALA	0	-0.025	0.008	49.670	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	275	THR	0	-0.018	-0.021	50.737	0.001	0.001	0.000	0.000	0.000	0.000
250	A	276	GLY	0	0.054	0.008	48.041	0.009	0.009	0.000	0.000	0.000	0.000
251	A	277	THR	0	-0.099	-0.045	47.054	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	278	ILE	0	0.038	0.025	45.525	0.017	0.017	0.000	0.000	0.000	0.000
253	A	279	ASN	0	0.037	0.018	46.211	-0.038	-0.038	0.000	0.000	0.000	0.000
254	A	280	ASN	0	-0.010	0.000	44.790	0.017	0.017	0.000	0.000	0.000	0.000
255	A	281	VAL	0	0.031	0.035	43.445	0.026	0.026	0.000	0.000	0.000	0.000
256	A	282	THR	0	-0.030	-0.025	43.949	-0.032	-0.032	0.000	0.000	0.000	0.000
257	A	283	TYR	0	0.015	-0.003	42.529	0.024	0.024	0.000	0.000	0.000	0.000
258	A	284	GLN	0	-0.007	-0.020	43.502	-0.027	-0.027	0.000	0.000	0.000	0.000
259	A	285	ASN	0	-0.067	-0.038	43.039	0.004	0.004	0.000	0.000	0.000	0.000
260	A	286	ILE	0	0.004	0.012	41.460	0.021	0.021	0.000	0.000	0.000	0.000
261	A	287	ALA	0	0.011	0.011	43.043	-0.027	-0.027	0.000	0.000	0.000	0.000
262	A	288	LEU	0	0.017	0.022	43.552	0.013	0.013	0.000	0.000	0.000	0.000
263	A	289	THR	0	-0.019	-0.023	44.775	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	290	ASN	0	-0.052	-0.024	45.717	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	291	ILE	0	-0.004	0.018	45.137	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	292	SER	0	0.062	0.027	47.678	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	293	THR	0	-0.037	-0.013	49.183	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	294	TYR	0	0.009	0.009	49.691	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	295	GLY	0	0.060	0.032	48.918	0.017	0.017	0.000	0.000	0.000	0.000
270	A	296	VAL	0	-0.052	-0.028	48.449	0.023	0.023	0.000	0.000	0.000	0.000
271	A	297	ASP	-1	-0.817	-0.931	48.673	0.289	0.289	0.000	0.000	0.000	0.000
272	A	298	VAL	0	-0.021	-0.012	49.183	0.020	0.020	0.000	0.000	0.000	0.000
273	A	299	GLN	0	-0.008	-0.004	50.527	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	300	GLN	0	0.046	0.024	51.011	0.004	0.004	0.000	0.000	0.000	0.000
275	A	301	ASP	-1	-0.770	-0.872	53.179	0.228	0.228	0.000	0.000	0.000	0.000
276	A	302	TYR	0	0.006	0.010	46.954	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	303	LEU	0	0.001	-0.007	51.151	0.002	0.002	0.000	0.000	0.000	0.000
278	A	304	ASN	0	-0.035	-0.027	48.415	0.003	0.003	0.000	0.000	0.000	0.000
279	A	305	GLY	0	0.044	0.029	46.515	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	306	GLY	0	0.019	0.026	47.215	0.006	0.006	0.000	0.000	0.000	0.000
281	A	307	PRO	0	0.000	0.010	50.393	0.002	0.002	0.000	0.000	0.000	0.000
282	A	308	THR	0	-0.006	-0.013	53.193	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	309	GLY	0	-0.014	-0.005	56.501	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	310	LYS	1	0.827	0.903	58.158	-0.175	-0.175	0.000	0.000	0.000	0.000
285	A	311	PRO	0	0.021	0.018	56.544	0.001	0.001	0.000	0.000	0.000	0.000
286	A	312	THR	0	-0.028	-0.008	55.114	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	313	ASN	0	0.007	-0.018	55.876	0.010	0.010	0.000	0.000	0.000	0.000
288	A	314	GLY	0	0.036	0.028	54.700	0.003	0.003	0.000	0.000	0.000	0.000
289	A	315	VAL	0	-0.022	-0.003	49.053	0.010	0.010	0.000	0.000	0.000	0.000
290	A	316	LYS	1	0.849	0.930	51.557	-0.270	-0.270	0.000	0.000	0.000	0.000
291	A	317	ILE	0	0.035	0.009	49.861	0.017	0.017	0.000	0.000	0.000	0.000
292	A	318	SER	0	-0.003	-0.025	50.516	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	319	ASN	0	-0.083	-0.042	49.975	0.010	0.010	0.000	0.000	0.000	0.000
294	A	320	ILE	0	0.009	0.031	48.205	0.021	0.021	0.000	0.000	0.000	0.000
295	A	321	LYS	1	0.930	0.954	48.230	-0.444	-0.444	0.000	0.000	0.000	0.000
296	A	322	PHE	0	0.061	0.043	47.744	0.017	0.017	0.000	0.000	0.000	0.000
297	A	323	ILE	0	0.027	0.008	48.030	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	324	LYS	1	0.927	0.960	47.794	-0.388	-0.388	0.000	0.000	0.000	0.000
299	A	325	VAL	0	0.021	0.019	46.891	0.016	0.016	0.000	0.000	0.000	0.000
300	A	326	THR	0	-0.058	-0.033	47.902	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	327	GLY	0	0.041	0.029	48.094	0.016	0.016	0.000	0.000	0.000	0.000
302	A	328	THR	0	-0.020	-0.029	49.126	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	329	VAL	0	-0.041	-0.013	49.300	0.016	0.016	0.000	0.000	0.000	0.000
304	A	330	ALA	0	0.021	0.014	50.992	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	331	SER	0	0.011	-0.004	52.723	0.000	0.000	0.000	0.000	0.000	0.000
306	A	332	SER	0	-0.068	-0.051	52.638	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	333	ALA	0	-0.044	-0.004	52.199	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	334	GLN	0	-0.063	-0.037	54.140	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	335	ASP	-1	-0.778	-0.900	53.672	0.275	0.275	0.000	0.000	0.000	0.000
310	A	336	TRP	0	-0.018	-0.031	52.371	0.024	0.024	0.000	0.000	0.000	0.000
311	A	337	PHE	0	-0.026	-0.015	53.291	-0.020	-0.020	0.000	0.000	0.000	0.000
312	A	338	ILE	0	-0.033	-0.017	53.632	0.014	0.014	0.000	0.000	0.000	0.000
313	A	339	LEU	0	-0.022	-0.002	54.997	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	340	CYS	0	-0.008	0.011	54.966	0.023	0.023	0.000	0.000	0.000	0.000
315	A	341	GLY	0	0.037	0.017	56.334	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	342	ASP	-1	-0.937	-0.968	58.143	0.207	0.207	0.000	0.000	0.000	0.000
317	A	343	GLY	0	0.047	0.023	60.802	0.001	0.001	0.000	0.000	0.000	0.000
318	A	344	SER	0	-0.096	-0.056	55.175	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	346	SER	0	-0.006	-0.007	54.947	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	347	GLY	0	0.025	0.008	54.479	0.013	0.013	0.000	0.000	0.000	0.000
321	A	348	PHE	0	0.003	-0.006	53.209	0.014	0.014	0.000	0.000	0.000	0.000
322	A	349	THR	0	-0.040	-0.020	52.424	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	350	PHE	0	0.035	0.013	52.784	0.013	0.013	0.000	0.000	0.000	0.000
324	A	351	SER	0	-0.024	-0.013	52.850	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	352	GLY	0	0.008	-0.004	52.498	0.014	0.014	0.000	0.000	0.000	0.000
326	A	353	ASN	0	-0.031	-0.017	51.227	0.023	0.023	0.000	0.000	0.000	0.000
327	A	354	ALA	0	0.002	-0.008	52.348	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	355	ILE	0	-0.024	0.013	50.689	0.010	0.010	0.000	0.000	0.000	0.000
329	A	356	THR	0	-0.029	-0.011	53.115	-0.013	-0.013	0.000	0.000	0.000	0.000
330	A	357	GLY	0	0.055	0.021	53.913	0.009	0.009	0.000	0.000	0.000	0.000
331	A	358	GLY	0	-0.003	0.004	56.088	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	359	GLY	0	-0.023	-0.003	56.874	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	360	LYS	1	0.849	0.928	57.816	-0.213	-0.213	0.000	0.000	0.000	0.000
334	A	361	THR	0	0.012	-0.002	59.154	0.008	0.008	0.000	0.000	0.000	0.000
335	A	362	SER	0	0.007	-0.012	58.065	0.002	0.002	0.000	0.000	0.000	0.000
336	A	363	SER	0	-0.054	-0.025	58.401	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	364	CYS	0	0.026	0.017	58.105	0.016	0.016	0.000	0.000	0.000	0.000
338	A	365	ASN	0	0.006	-0.001	58.942	0.000	0.000	0.000	0.000	0.000	0.000
339	A	366	TYR	0	0.050	0.037	56.785	0.001	0.001	0.000	0.000	0.000	0.000
340	A	367	PRO	0	0.002	-0.020	57.927	0.007	0.007	0.000	0.000	0.000	0.000
341	A	368	THR	0	-0.008	0.008	60.562	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	369	ASN	0	0.001	0.000	62.328	0.006	0.006	0.000	0.000	0.000	0.000
343	A	370	THR	0	-0.057	-0.030	63.169	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	372	PRO	0	-0.070	-0.037	55.864	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	373	SER	-1	-0.797	-0.868	57.957	0.254	0.254	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ASP)