FMO DATABASE

FMODB ID: Y7JM2

Calculation Name: 4O6C-D-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: NAG | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4O6C

Chain ID: D

ChEMBL ID:

UniProt ID: Q9Q6P4

Base Structure: X-ray

Registration Date: 2025-10-06

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	347
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5531118.93019
FMO2-HF: Nuclear repulsion	5389330.327976
FMO2-HF: Total energy	-141788.602214
FMO2-MP2: Total energy	-142195.617562

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(D:0:ALA)

Summations of interaction energy for fragment #1(D:0: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.
-46.578	-43.236	0.397	-1.679	-2.059	-0.013

Interaction energy analysis for fragmet #1(D:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.831 / q_NPA : 0.911

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	D	2	THR	0	-0.026	-0.030	3.812	2.500	3.418	-0.008	-0.367	-0.542	0.001
17	D	17	SER	0	-0.011	-0.022	3.852	0.536	0.625	0.002	-0.023	-0.068	0.000
18	D	18	GLY	0	-0.021	-0.019	3.577	5.376	5.658	0.004	-0.076	-0.210	0.000
19	D	19	VAL	0	-0.019	-0.006	2.752	-16.961	-14.908	0.399	-1.213	-1.239	-0.014
4	D	3	GLY	0	0.014	0.023	6.656	1.797	1.797	0.000	0.000	0.000	0.000
5	D	4	CYS	0	-0.035	-0.028	10.178	0.191	0.191	0.000	0.000	0.000	0.000
6	D	5	ALA	0	0.023	0.015	12.767	-0.130	-0.130	0.000	0.000	0.000	0.000
7	D	6	ILE	0	0.022	0.009	14.521	0.422	0.422	0.000	0.000	0.000	0.000
8	D	7	ASP	-1	-0.769	-0.872	16.647	-16.665	-16.665	0.000	0.000	0.000	0.000
9	D	8	ILE	0	0.062	0.015	18.592	0.452	0.452	0.000	0.000	0.000	0.000
10	D	9	SER	0	-0.031	-0.023	19.962	0.411	0.411	0.000	0.000	0.000	0.000
11	D	10	ARG	1	0.835	0.916	14.900	17.361	17.361	0.000	0.000	0.000	0.000
12	D	11	GLN	0	-0.036	-0.002	21.300	0.365	0.365	0.000	0.000	0.000	0.000
13	D	12	GLU	-1	-0.822	-0.894	16.529	-16.881	-16.881	0.000	0.000	0.000	0.000
14	D	13	LEU	0	-0.017	-0.005	16.863	-0.313	-0.313	0.000	0.000	0.000	0.000
15	D	14	ARG	1	0.851	0.910	12.523	18.508	18.508	0.000	0.000	0.000	0.000
16	D	16	GLY	0	0.015	0.005	9.234	1.362	1.362	0.000	0.000	0.000	0.000
20	D	20	PHE	0	-0.058	-0.031	5.527	5.673	5.673	0.000	0.000	0.000	0.000
21	D	21	ILE	0	0.036	0.032	8.432	-0.723	-0.723	0.000	0.000	0.000	0.000
22	D	22	HIS	1	0.870	0.941	9.650	27.360	27.360	0.000	0.000	0.000	0.000
23	D	23	ASN	0	0.021	0.003	13.561	0.024	0.024	0.000	0.000	0.000	0.000
24	D	24	ASP	-1	-0.855	-0.936	14.599	-20.361	-20.361	0.000	0.000	0.000	0.000
25	D	25	VAL	0	0.000	0.014	17.996	0.503	0.503	0.000	0.000	0.000	0.000
26	D	26	GLU	-1	-0.781	-0.889	21.239	-12.293	-12.293	0.000	0.000	0.000	0.000
27	D	27	ALA	0	-0.087	-0.026	20.358	0.473	0.473	0.000	0.000	0.000	0.000
28	D	28	TRP	0	0.041	0.012	22.365	0.075	0.075	0.000	0.000	0.000	0.000
29	D	29	MET	0	-0.061	-0.020	22.721	0.353	0.353	0.000	0.000	0.000	0.000
30	D	30	ASP	-1	-0.777	-0.877	21.613	-13.705	-13.705	0.000	0.000	0.000	0.000
31	D	31	ARG	1	0.878	0.940	17.123	16.269	16.269	0.000	0.000	0.000	0.000
32	D	32	TYR	0	-0.021	-0.019	12.211	-1.602	-1.602	0.000	0.000	0.000	0.000
33	D	33	LYS	1	0.935	0.971	17.614	14.455	14.455	0.000	0.000	0.000	0.000
34	D	34	TYR	0	0.064	0.032	18.010	-0.508	-0.508	0.000	0.000	0.000	0.000
35	D	35	TYR	0	-0.014	-0.020	20.145	0.654	0.654	0.000	0.000	0.000	0.000
36	D	36	PRO	0	0.047	0.024	21.241	-0.585	-0.585	0.000	0.000	0.000	0.000
37	D	37	GLU	-1	-0.789	-0.870	20.243	-14.886	-14.886	0.000	0.000	0.000	0.000
38	D	38	THR	0	-0.007	-0.011	22.338	0.336	0.336	0.000	0.000	0.000	0.000
39	D	39	PRO	0	0.030	0.029	26.136	0.132	0.132	0.000	0.000	0.000	0.000
40	D	40	GLN	0	0.058	0.026	28.939	0.043	0.043	0.000	0.000	0.000	0.000
41	D	41	GLY	0	0.007	-0.006	29.097	0.306	0.306	0.000	0.000	0.000	0.000
42	D	42	LEU	0	-0.017	-0.004	27.276	0.213	0.213	0.000	0.000	0.000	0.000
43	D	43	ALA	0	0.059	0.023	29.876	0.221	0.221	0.000	0.000	0.000	0.000
44	D	44	LYS	1	0.926	0.960	33.068	9.353	9.353	0.000	0.000	0.000	0.000
45	D	45	ILE	0	-0.065	-0.019	29.040	0.159	0.159	0.000	0.000	0.000	0.000
46	D	46	ILE	0	0.026	0.019	31.767	0.188	0.188	0.000	0.000	0.000	0.000
47	D	47	GLN	0	0.006	0.003	34.566	0.215	0.215	0.000	0.000	0.000	0.000
48	D	48	LYS	1	0.839	0.931	34.210	9.477	9.477	0.000	0.000	0.000	0.000
49	D	49	ALA	0	0.036	0.022	34.188	0.131	0.131	0.000	0.000	0.000	0.000
50	D	50	HIS	0	0.032	0.022	36.254	0.293	0.293	0.000	0.000	0.000	0.000
51	D	51	LYS	1	0.928	0.966	39.647	7.830	7.830	0.000	0.000	0.000	0.000
52	D	52	GLU	-1	-0.941	-0.973	37.983	-8.168	-8.168	0.000	0.000	0.000	0.000
53	D	53	GLY	0	-0.055	-0.017	40.248	0.031	0.031	0.000	0.000	0.000	0.000
54	D	54	VAL	0	-0.101	-0.052	35.236	0.013	0.013	0.000	0.000	0.000	0.000
55	D	55	CYS	0	-0.010	0.004	38.685	-0.116	-0.116	0.000	0.000	0.000	0.000
56	D	56	GLY	0	0.076	0.023	36.663	0.083	0.083	0.000	0.000	0.000	0.000
57	D	57	LEU	0	-0.077	-0.033	29.237	-0.118	-0.118	0.000	0.000	0.000	0.000
58	D	58	ARG	1	0.809	0.901	32.112	9.095	9.095	0.000	0.000	0.000	0.000
59	D	59	SER	0	-0.032	-0.054	27.488	-0.341	-0.341	0.000	0.000	0.000	0.000
60	D	60	VAL	0	-0.077	-0.049	23.389	0.256	0.256	0.000	0.000	0.000	0.000
61	D	61	SER	0	0.040	0.012	23.385	-0.135	-0.135	0.000	0.000	0.000	0.000
62	D	62	ARG	1	1.012	1.018	25.402	11.524	11.524	0.000	0.000	0.000	0.000
63	D	63	LEU	0	0.003	0.000	20.124	0.208	0.208	0.000	0.000	0.000	0.000
64	D	64	GLU	-1	-0.820	-0.901	23.762	-12.351	-12.351	0.000	0.000	0.000	0.000
65	D	65	HIS	0	-0.062	-0.038	24.825	0.345	0.345	0.000	0.000	0.000	0.000
66	D	66	GLN	0	-0.042	-0.043	25.618	0.540	0.540	0.000	0.000	0.000	0.000
67	D	67	MET	0	-0.055	-0.004	24.238	-0.083	-0.083	0.000	0.000	0.000	0.000
68	D	68	TRP	0	-0.008	-0.025	26.356	0.378	0.378	0.000	0.000	0.000	0.000
69	D	69	GLU	-1	-0.807	-0.900	29.554	-8.892	-8.892	0.000	0.000	0.000	0.000
70	D	70	ALA	0	-0.050	-0.025	28.256	0.267	0.267	0.000	0.000	0.000	0.000
71	D	71	VAL	0	-0.044	-0.023	28.060	0.147	0.147	0.000	0.000	0.000	0.000
72	D	72	LYS	1	0.887	0.944	30.260	9.107	9.107	0.000	0.000	0.000	0.000
73	D	73	ASP	-1	-0.877	-0.946	33.705	-8.441	-8.441	0.000	0.000	0.000	0.000
74	D	74	GLU	-1	-0.925	-0.960	30.158	-10.314	-10.314	0.000	0.000	0.000	0.000
75	D	75	LEU	0	-0.025	-0.018	30.669	0.100	0.100	0.000	0.000	0.000	0.000
76	D	76	ASN	0	0.023	0.001	34.169	0.287	0.287	0.000	0.000	0.000	0.000
77	D	77	THR	0	-0.035	-0.020	36.569	0.160	0.160	0.000	0.000	0.000	0.000
78	D	78	LEU	0	0.014	0.010	32.610	0.136	0.136	0.000	0.000	0.000	0.000
79	D	79	LEU	0	-0.055	-0.015	36.466	0.117	0.117	0.000	0.000	0.000	0.000
80	D	80	LYS	0	0.015	0.021	39.106	0.183	0.183	0.000	0.000	0.000	0.000
81	D	81	GLU	-1	-0.986	-0.992	38.461	-8.161	-8.161	0.000	0.000	0.000	0.000
82	D	82	ASN	0	-0.115	-0.070	36.872	0.062	0.062	0.000	0.000	0.000	0.000
83	D	83	GLY	0	-0.028	-0.004	41.158	0.098	0.098	0.000	0.000	0.000	0.000
84	D	84	VAL	0	-0.109	-0.061	39.779	0.094	0.094	0.000	0.000	0.000	0.000
85	D	85	ASP	-1	-0.827	-0.910	42.833	-6.825	-6.825	0.000	0.000	0.000	0.000
86	D	86	LEU	0	-0.083	-0.029	38.643	0.036	0.036	0.000	0.000	0.000	0.000
87	D	87	SER	0	0.010	0.003	39.911	-0.108	-0.108	0.000	0.000	0.000	0.000
88	D	88	VAL	0	-0.027	-0.030	33.883	-0.021	-0.021	0.000	0.000	0.000	0.000
89	D	89	VAL	0	0.035	0.021	37.331	0.035	0.035	0.000	0.000	0.000	0.000
90	D	90	VAL	0	-0.052	-0.024	32.986	-0.169	-0.169	0.000	0.000	0.000	0.000
91	D	91	GLU	-1	-0.935	-0.952	36.033	-7.674	-7.674	0.000	0.000	0.000	0.000
92	D	92	LYS	1	0.963	0.957	35.805	7.893	7.893	0.000	0.000	0.000	0.000
93	D	93	GLN	0	-0.044	-0.031	32.358	0.154	0.154	0.000	0.000	0.000	0.000
94	D	94	GLU	-1	-0.949	-0.962	34.147	-8.427	-8.427	0.000	0.000	0.000	0.000
95	D	95	GLY	0	0.038	0.029	35.085	0.105	0.105	0.000	0.000	0.000	0.000
96	D	96	MET	0	-0.098	-0.053	31.882	-0.239	-0.239	0.000	0.000	0.000	0.000
97	D	97	TYR	0	0.033	0.009	28.836	0.150	0.150	0.000	0.000	0.000	0.000
98	D	98	LYS	1	0.918	0.963	30.285	8.370	8.370	0.000	0.000	0.000	0.000
99	D	99	SER	0	0.035	0.014	30.090	0.022	0.022	0.000	0.000	0.000	0.000
100	D	100	ALA	0	0.023	0.005	31.641	0.365	0.365	0.000	0.000	0.000	0.000
101	D	101	PRO	0	-0.035	0.005	32.400	-0.341	-0.341	0.000	0.000	0.000	0.000
102	D	102	LYS	1	0.948	0.989	33.688	8.188	8.188	0.000	0.000	0.000	0.000
103	D	103	ARG	1	0.845	0.905	28.270	10.455	10.455	0.000	0.000	0.000	0.000
104	D	104	LEU	0	0.021	0.006	28.481	0.324	0.324	0.000	0.000	0.000	0.000
105	D	105	THR	0	0.028	0.014	29.300	-0.235	-0.235	0.000	0.000	0.000	0.000
106	D	106	ALA	0	0.040	0.019	26.797	0.141	0.141	0.000	0.000	0.000	0.000
107	D	107	THR	0	-0.002	-0.005	28.702	0.328	0.328	0.000	0.000	0.000	0.000
108	D	108	THR	0	-0.028	-0.028	30.933	0.168	0.168	0.000	0.000	0.000	0.000
109	D	109	GLU	-1	-0.831	-0.926	29.585	-9.981	-9.981	0.000	0.000	0.000	0.000
110	D	110	LYS	1	0.795	0.912	20.989	14.361	14.361	0.000	0.000	0.000	0.000
111	D	111	LEU	0	-0.032	-0.028	25.647	-0.168	-0.168	0.000	0.000	0.000	0.000
112	D	112	GLU	-1	-0.867	-0.929	22.294	-14.705	-14.705	0.000	0.000	0.000	0.000
113	D	113	ILE	0	-0.040	-0.017	20.867	0.633	0.633	0.000	0.000	0.000	0.000
114	D	114	GLY	0	-0.018	-0.014	24.235	-0.174	-0.174	0.000	0.000	0.000	0.000
115	D	115	TRP	0	-0.050	-0.028	26.097	0.297	0.297	0.000	0.000	0.000	0.000
116	D	116	LYS	1	0.868	0.931	24.064	12.566	12.566	0.000	0.000	0.000	0.000
117	D	117	ALA	0	-0.001	0.022	27.700	0.095	0.095	0.000	0.000	0.000	0.000
118	D	118	TRP	0	0.041	-0.001	22.674	-0.262	-0.262	0.000	0.000	0.000	0.000
119	D	119	GLY	0	0.043	0.027	29.504	0.290	0.290	0.000	0.000	0.000	0.000
120	D	120	LYS	1	0.909	0.948	31.153	8.709	8.709	0.000	0.000	0.000	0.000
121	D	121	SER	0	0.047	0.032	33.610	0.288	0.288	0.000	0.000	0.000	0.000
122	D	122	ILE	0	-0.040	-0.023	36.505	-0.075	-0.075	0.000	0.000	0.000	0.000
123	D	123	LEU	0	0.069	0.020	39.463	0.003	0.003	0.000	0.000	0.000	0.000
124	D	124	PHE	0	-0.023	-0.020	41.535	0.149	0.149	0.000	0.000	0.000	0.000
125	D	125	ALA	0	-0.002	0.029	39.875	0.111	0.111	0.000	0.000	0.000	0.000
126	D	126	PRO	0	-0.012	-0.001	38.316	0.040	0.040	0.000	0.000	0.000	0.000
127	D	127	GLU	0	-0.018	-0.024	40.868	0.133	0.133	0.000	0.000	0.000	0.000
128	D	128	LEU	0	-0.022	0.002	43.216	-0.111	-0.111	0.000	0.000	0.000	0.000
129	D	129	ALA	0	0.005	-0.004	44.222	0.074	0.074	0.000	0.000	0.000	0.000
130	D	130	ASN	0	-0.079	-0.046	46.182	0.138	0.138	0.000	0.000	0.000	0.000
131	D	131	ASN	0	-0.002	0.007	44.077	0.136	0.136	0.000	0.000	0.000	0.000
132	D	132	THR	0	0.020	0.015	41.918	-0.136	-0.136	0.000	0.000	0.000	0.000
133	D	133	PHE	0	-0.004	0.001	33.493	-0.065	-0.065	0.000	0.000	0.000	0.000
134	D	134	VAL	0	0.020	0.004	37.636	-0.144	-0.144	0.000	0.000	0.000	0.000
135	D	135	VAL	0	-0.007	-0.003	31.662	-0.141	-0.141	0.000	0.000	0.000	0.000
136	D	136	ASP	-1	-0.732	-0.819	31.454	-10.144	-10.144	0.000	0.000	0.000	0.000
137	D	137	GLY	0	0.070	0.048	34.803	0.264	0.264	0.000	0.000	0.000	0.000
138	D	138	PRO	0	0.040	0.023	37.661	-0.136	-0.136	0.000	0.000	0.000	0.000
139	D	139	GLU	-1	-0.811	-0.882	40.006	-8.066	-8.066	0.000	0.000	0.000	0.000
140	D	140	THR	0	-0.017	-0.004	41.723	0.200	0.200	0.000	0.000	0.000	0.000
141	D	141	LYS	1	0.936	0.937	44.388	6.408	6.408	0.000	0.000	0.000	0.000
142	D	142	GLU	-1	-0.919	-0.938	45.198	-6.988	-6.988	0.000	0.000	0.000	0.000
143	D	144	PRO	0	0.026	0.024	41.015	-0.179	-0.179	0.000	0.000	0.000	0.000
144	D	145	THR	0	0.024	-0.032	36.014	-0.187	-0.187	0.000	0.000	0.000	0.000
145	D	146	GLN	0	-0.029	-0.023	37.572	-0.224	-0.224	0.000	0.000	0.000	0.000
146	D	147	ASN	0	-0.056	-0.023	39.204	-0.111	-0.111	0.000	0.000	0.000	0.000
147	D	148	ARG	1	0.864	0.924	35.091	8.538	8.538	0.000	0.000	0.000	0.000
148	D	149	ALA	0	-0.025	-0.013	31.258	-0.049	-0.049	0.000	0.000	0.000	0.000
149	D	150	TRP	0	0.044	0.026	27.141	0.034	0.034	0.000	0.000	0.000	0.000
150	D	151	ASN	0	0.000	-0.009	23.609	-0.392	-0.392	0.000	0.000	0.000	0.000
151	D	152	SER	0	-0.019	-0.014	24.897	-0.131	-0.131	0.000	0.000	0.000	0.000
152	D	153	LEU	0	-0.028	-0.003	22.553	0.109	0.109	0.000	0.000	0.000	0.000
153	D	154	GLU	-1	-0.846	-0.916	18.005	-16.483	-16.483	0.000	0.000	0.000	0.000
154	D	155	VAL	0	-0.039	-0.027	13.776	0.363	0.363	0.000	0.000	0.000	0.000
155	D	156	GLU	-1	-0.857	-0.895	15.002	-19.898	-19.898	0.000	0.000	0.000	0.000
156	D	157	ASP	-1	-0.881	-0.966	12.235	-22.609	-22.609	0.000	0.000	0.000	0.000
157	D	158	PHE	0	0.006	-0.007	10.450	0.751	0.751	0.000	0.000	0.000	0.000
158	D	159	GLY	0	0.010	0.011	12.457	-0.464	-0.464	0.000	0.000	0.000	0.000
159	D	160	PHE	0	-0.008	-0.014	13.513	0.200	0.200	0.000	0.000	0.000	0.000
160	D	161	GLY	0	0.023	0.001	14.643	1.295	1.295	0.000	0.000	0.000	0.000
161	D	162	LEU	0	-0.052	-0.014	17.288	-0.441	-0.441	0.000	0.000	0.000	0.000
162	D	163	THR	0	-0.019	-0.014	19.666	-0.146	-0.146	0.000	0.000	0.000	0.000
163	D	164	SER	0	-0.056	-0.052	18.585	-0.106	-0.106	0.000	0.000	0.000	0.000
164	D	165	THR	0	-0.001	0.016	12.403	0.033	0.033	0.000	0.000	0.000	0.000
165	D	166	ARG	1	0.914	0.971	15.825	15.380	15.380	0.000	0.000	0.000	0.000
166	D	167	MET	0	0.008	0.017	14.506	-1.830	-1.830	0.000	0.000	0.000	0.000
167	D	168	PHE	0	-0.002	-0.007	15.809	1.723	1.723	0.000	0.000	0.000	0.000
168	D	169	LEU	0	0.001	0.004	17.564	-0.598	-0.598	0.000	0.000	0.000	0.000
169	D	170	LYS	1	0.844	0.921	17.835	17.764	17.764	0.000	0.000	0.000	0.000
170	D	171	VAL	0	-0.021	-0.025	21.577	-0.024	-0.024	0.000	0.000	0.000	0.000
171	D	172	ARG	1	0.819	0.917	19.359	14.635	14.635	0.000	0.000	0.000	0.000
172	D	173	GLU	-1	-0.932	-0.964	23.426	-12.708	-12.708	0.000	0.000	0.000	0.000
173	D	174	SER	0	-0.037	-0.015	23.427	0.658	0.658	0.000	0.000	0.000	0.000
174	D	175	ASN	0	0.019	0.005	25.355	-0.303	-0.303	0.000	0.000	0.000	0.000
175	D	176	THR	0	0.030	0.012	22.725	0.245	0.245	0.000	0.000	0.000	0.000
176	D	177	THR	0	0.013	-0.013	25.817	0.285	0.285	0.000	0.000	0.000	0.000
177	D	178	GLU	-1	-0.923	-0.952	20.717	-14.817	-14.817	0.000	0.000	0.000	0.000
178	D	179	CYS	0	-0.042	-0.007	19.771	0.231	0.231	0.000	0.000	0.000	0.000
179	D	180	ASP	-1	-0.813	-0.916	15.908	-19.698	-19.698	0.000	0.000	0.000	0.000
180	D	181	SER	0	0.085	0.026	13.245	0.052	0.052	0.000	0.000	0.000	0.000
181	D	182	LYS	1	0.817	0.921	10.557	24.462	24.462	0.000	0.000	0.000	0.000
182	D	183	ILE	0	-0.025	-0.011	11.254	-1.933	-1.933	0.000	0.000	0.000	0.000
183	D	184	ILE	0	-0.044	-0.007	13.037	0.742	0.742	0.000	0.000	0.000	0.000
184	D	185	GLY	0	0.001	-0.004	11.119	-2.358	-2.358	0.000	0.000	0.000	0.000
185	D	186	THR	0	-0.024	-0.022	12.001	1.681	1.681	0.000	0.000	0.000	0.000
186	D	187	ALA	0	-0.045	-0.017	11.677	-1.878	-1.878	0.000	0.000	0.000	0.000
187	D	188	VAL	0	0.009	0.004	13.502	1.465	1.465	0.000	0.000	0.000	0.000
188	D	189	LYS	1	0.865	0.936	13.110	18.574	18.574	0.000	0.000	0.000	0.000
189	D	190	ASN	0	-0.056	-0.038	16.132	0.343	0.343	0.000	0.000	0.000	0.000
190	D	191	ASN	0	0.003	0.001	19.395	0.159	0.159	0.000	0.000	0.000	0.000
191	D	192	LEU	0	0.033	0.039	18.749	0.687	0.687	0.000	0.000	0.000	0.000
192	D	193	ALA	0	-0.026	-0.030	18.153	-0.944	-0.944	0.000	0.000	0.000	0.000
193	D	194	ILE	0	-0.008	0.007	15.809	0.671	0.671	0.000	0.000	0.000	0.000
194	D	195	HIS	0	0.007	0.014	16.430	-0.979	-0.979	0.000	0.000	0.000	0.000
195	D	196	SER	0	-0.023	-0.026	14.933	0.653	0.653	0.000	0.000	0.000	0.000
196	D	197	ASP	-1	-0.665	-0.818	15.486	-16.771	-16.771	0.000	0.000	0.000	0.000
197	D	198	LEU	0	-0.002	-0.007	14.975	0.501	0.501	0.000	0.000	0.000	0.000
198	D	199	SER	0	-0.069	-0.022	18.057	0.796	0.796	0.000	0.000	0.000	0.000
199	D	200	TYR	0	-0.015	-0.020	20.191	0.787	0.787	0.000	0.000	0.000	0.000
200	D	201	TRP	0	0.005	-0.011	15.921	-1.443	-1.443	0.000	0.000	0.000	0.000
201	D	202	ILE	0	0.001	0.003	20.172	0.884	0.884	0.000	0.000	0.000	0.000
202	D	203	GLU	-1	-0.811	-0.891	20.440	-13.978	-13.978	0.000	0.000	0.000	0.000
203	D	204	SER	0	0.037	-0.002	22.045	0.564	0.564	0.000	0.000	0.000	0.000
204	D	205	ARG	1	0.894	0.920	22.614	11.185	11.185	0.000	0.000	0.000	0.000
205	D	206	LEU	0	-0.032	0.002	24.683	0.358	0.358	0.000	0.000	0.000	0.000
206	D	207	ASN	0	-0.054	-0.038	26.499	0.106	0.106	0.000	0.000	0.000	0.000
207	D	208	ASP	-1	-0.855	-0.920	29.920	-9.123	-9.123	0.000	0.000	0.000	0.000
208	D	209	THR	0	0.011	0.001	30.170	-0.248	-0.248	0.000	0.000	0.000	0.000
209	D	210	TRP	0	-0.039	-0.014	20.762	-0.211	-0.211	0.000	0.000	0.000	0.000
210	D	211	LYS	1	0.823	0.909	27.499	10.557	10.557	0.000	0.000	0.000	0.000
211	D	212	LEU	0	0.035	0.017	25.528	-0.360	-0.360	0.000	0.000	0.000	0.000
212	D	213	GLU	-1	-0.922	-0.946	26.553	-9.821	-9.821	0.000	0.000	0.000	0.000
213	D	214	ARG	1	0.828	0.914	24.124	12.469	12.469	0.000	0.000	0.000	0.000
214	D	215	ALA	0	0.008	0.001	24.653	-0.508	-0.508	0.000	0.000	0.000	0.000
215	D	216	VAL	0	-0.021	0.000	24.211	0.505	0.505	0.000	0.000	0.000	0.000
216	D	217	LEU	0	-0.022	0.002	23.916	-0.670	-0.670	0.000	0.000	0.000	0.000
217	D	218	GLY	0	0.008	-0.013	24.589	0.459	0.459	0.000	0.000	0.000	0.000
218	D	219	GLU	-1	-0.867	-0.952	24.772	-12.351	-12.351	0.000	0.000	0.000	0.000
219	D	220	VAL	0	0.018	0.018	26.820	-0.328	-0.328	0.000	0.000	0.000	0.000
220	D	221	LYS	1	0.814	0.894	20.566	14.770	14.770	0.000	0.000	0.000	0.000
221	D	222	SER	0	-0.010	-0.021	27.531	0.072	0.072	0.000	0.000	0.000	0.000
222	D	224	THR	0	0.036	0.014	24.168	0.179	0.179	0.000	0.000	0.000	0.000
223	D	225	TRP	0	-0.005	-0.019	16.880	-0.413	-0.413	0.000	0.000	0.000	0.000
224	D	226	PRO	0	0.023	0.018	17.556	0.372	0.372	0.000	0.000	0.000	0.000
225	D	227	GLU	-1	-0.786	-0.882	18.790	-13.741	-13.741	0.000	0.000	0.000	0.000
226	D	228	THR	0	-0.040	-0.017	15.486	-0.498	-0.498	0.000	0.000	0.000	0.000
227	D	229	HIS	0	-0.036	-0.012	12.329	-2.642	-2.642	0.000	0.000	0.000	0.000
228	D	230	THR	0	0.011	0.011	15.537	0.351	0.351	0.000	0.000	0.000	0.000
229	D	231	LEU	0	-0.012	-0.002	15.606	-0.008	-0.008	0.000	0.000	0.000	0.000
230	D	232	TRP	0	-0.030	-0.014	19.064	0.692	0.692	0.000	0.000	0.000	0.000
231	D	233	GLY	0	0.130	0.058	22.351	0.443	0.443	0.000	0.000	0.000	0.000
232	D	234	ASP	-1	-0.930	-0.951	23.887	-11.684	-11.684	0.000	0.000	0.000	0.000
233	D	235	GLY	0	0.000	-0.022	26.584	0.132	0.132	0.000	0.000	0.000	0.000
234	D	236	ILE	0	-0.060	-0.010	26.125	0.284	0.284	0.000	0.000	0.000	0.000
235	D	237	LEU	0	0.008	0.015	29.843	0.232	0.232	0.000	0.000	0.000	0.000
236	D	238	GLU	-1	-0.806	-0.914	30.485	-10.270	-10.270	0.000	0.000	0.000	0.000
237	D	239	SER	0	-0.066	-0.045	32.487	0.054	0.054	0.000	0.000	0.000	0.000
238	D	240	ASP	-1	-0.872	-0.918	32.750	-8.709	-8.709	0.000	0.000	0.000	0.000
239	D	241	LEU	0	-0.033	0.002	27.381	-0.141	-0.141	0.000	0.000	0.000	0.000
240	D	242	ILE	0	-0.029	-0.007	29.637	0.174	0.174	0.000	0.000	0.000	0.000
241	D	243	ILE	0	0.050	0.018	25.655	0.283	0.283	0.000	0.000	0.000	0.000
242	D	244	PRO	0	0.050	0.027	28.545	-0.264	-0.264	0.000	0.000	0.000	0.000
243	D	245	VAL	0	0.035	0.017	26.817	-0.293	-0.293	0.000	0.000	0.000	0.000
244	D	246	THR	0	-0.062	-0.062	27.440	-0.449	-0.449	0.000	0.000	0.000	0.000
245	D	247	LEU	0	-0.030	-0.009	28.626	0.019	0.019	0.000	0.000	0.000	0.000
246	D	248	ALA	0	0.037	0.035	23.032	-0.234	-0.234	0.000	0.000	0.000	0.000
247	D	249	GLY	0	0.035	0.018	23.517	-0.516	-0.516	0.000	0.000	0.000	0.000
248	D	250	PRO	0	-0.036	-0.025	21.020	0.097	0.097	0.000	0.000	0.000	0.000
249	D	251	ARG	1	0.829	0.901	23.089	11.937	11.937	0.000	0.000	0.000	0.000
250	D	252	SER	0	0.019	-0.020	22.166	-0.049	-0.049	0.000	0.000	0.000	0.000
251	D	253	ASN	0	-0.027	-0.028	24.168	0.705	0.705	0.000	0.000	0.000	0.000
252	D	254	HIS	0	0.014	0.021	21.227	0.648	0.648	0.000	0.000	0.000	0.000
253	D	255	ASN	0	-0.047	-0.015	24.883	0.310	0.310	0.000	0.000	0.000	0.000
254	D	256	ARG	1	0.917	0.964	26.468	10.818	10.818	0.000	0.000	0.000	0.000
255	D	257	ARG	1	0.875	0.925	29.712	9.463	9.463	0.000	0.000	0.000	0.000
256	D	258	PRO	0	0.018	0.002	32.540	0.205	0.205	0.000	0.000	0.000	0.000
257	D	259	GLY	0	0.041	0.013	35.652	0.071	0.071	0.000	0.000	0.000	0.000
258	D	260	TYR	0	-0.042	-0.024	35.138	0.208	0.208	0.000	0.000	0.000	0.000
259	D	261	LYS	1	0.954	0.986	35.647	7.821	7.821	0.000	0.000	0.000	0.000
260	D	262	THR	0	-0.003	-0.013	32.956	-0.115	-0.115	0.000	0.000	0.000	0.000
261	D	263	GLN	0	-0.013	-0.016	33.553	0.501	0.501	0.000	0.000	0.000	0.000
262	D	264	ASN	0	0.084	0.027	34.963	-0.008	-0.008	0.000	0.000	0.000	0.000
263	D	265	GLN	0	-0.033	-0.032	36.259	0.081	0.081	0.000	0.000	0.000	0.000
264	D	266	GLY	0	0.078	0.029	35.329	0.182	0.182	0.000	0.000	0.000	0.000
265	D	267	PRO	0	-0.028	0.011	35.176	0.098	0.098	0.000	0.000	0.000	0.000
266	D	268	TRP	0	-0.016	-0.029	30.375	-0.257	-0.257	0.000	0.000	0.000	0.000
267	D	269	ASP	-1	-0.866	-0.944	33.518	-8.847	-8.847	0.000	0.000	0.000	0.000
268	D	270	GLU	-1	-0.822	-0.892	35.290	-7.955	-7.955	0.000	0.000	0.000	0.000
269	D	271	GLY	0	-0.006	0.013	32.322	0.028	0.028	0.000	0.000	0.000	0.000
270	D	272	ARG	1	0.870	0.945	25.349	11.355	11.355	0.000	0.000	0.000	0.000
271	D	273	VAL	0	-0.022	-0.016	29.420	0.373	0.373	0.000	0.000	0.000	0.000
272	D	274	GLU	-1	-0.905	-0.939	28.790	-11.087	-11.087	0.000	0.000	0.000	0.000
273	D	275	ILE	0	-0.024	-0.018	28.843	0.447	0.447	0.000	0.000	0.000	0.000
274	D	276	ASP	-1	-0.804	-0.880	29.198	-9.928	-9.928	0.000	0.000	0.000	0.000
275	D	277	PHE	0	-0.041	-0.023	30.252	0.233	0.233	0.000	0.000	0.000	0.000
276	D	278	ASP	-1	-0.820	-0.902	33.904	-8.471	-8.471	0.000	0.000	0.000	0.000
277	D	279	TYR	0	-0.013	-0.023	36.589	0.071	0.071	0.000	0.000	0.000	0.000
278	D	280	CYS	0	-0.033	-0.006	38.233	-0.352	-0.352	0.000	0.000	0.000	0.000
279	D	281	PRO	0	0.010	0.006	39.843	0.201	0.201	0.000	0.000	0.000	0.000
280	D	282	GLY	0	-0.008	0.004	42.862	0.098	0.098	0.000	0.000	0.000	0.000
281	D	283	THR	0	-0.086	-0.041	43.894	0.133	0.133	0.000	0.000	0.000	0.000
282	D	284	THR	0	-0.025	-0.015	45.239	-0.075	-0.075	0.000	0.000	0.000	0.000
283	D	285	VAL	0	0.028	0.006	42.440	0.023	0.023	0.000	0.000	0.000	0.000
284	D	286	THR	0	-0.035	-0.009	45.462	0.009	0.009	0.000	0.000	0.000	0.000
285	D	287	LEU	0	0.016	0.007	44.305	-0.035	-0.035	0.000	0.000	0.000	0.000
286	D	288	SER	0	0.033	0.031	47.851	0.178	0.178	0.000	0.000	0.000	0.000
287	D	289	GLU	-1	-0.890	-0.945	50.359	-6.092	-6.092	0.000	0.000	0.000	0.000
288	D	290	SER	0	-0.063	-0.051	52.192	0.063	0.063	0.000	0.000	0.000	0.000
289	D	291	CYS	0	-0.052	0.023	47.525	0.051	0.051	0.000	0.000	0.000	0.000
290	D	292	GLY	0	0.061	0.029	50.293	0.025	0.025	0.000	0.000	0.000	0.000
291	D	293	HIS	0	-0.005	-0.025	47.674	-0.211	-0.211	0.000	0.000	0.000	0.000
292	D	294	ARG	1	0.778	0.867	37.583	8.069	8.069	0.000	0.000	0.000	0.000
293	D	295	GLY	0	0.014	0.011	43.954	0.088	0.088	0.000	0.000	0.000	0.000
294	D	296	PRO	0	0.037	0.024	42.053	-0.172	-0.172	0.000	0.000	0.000	0.000
295	D	297	ALA	0	0.016	0.036	38.717	0.129	0.129	0.000	0.000	0.000	0.000
296	D	298	THR	0	-0.051	-0.038	40.743	0.139	0.139	0.000	0.000	0.000	0.000
297	D	299	ARG	1	0.868	0.947	41.252	7.240	7.240	0.000	0.000	0.000	0.000
298	D	300	THR	0	-0.025	-0.036	42.602	0.216	0.216	0.000	0.000	0.000	0.000
299	D	301	THR	0	-0.013	0.003	44.476	0.149	0.149	0.000	0.000	0.000	0.000
300	D	302	THR	0	0.026	0.009	46.130	-0.102	-0.102	0.000	0.000	0.000	0.000
301	D	303	GLU	-1	-0.863	-0.942	48.121	-6.566	-6.566	0.000	0.000	0.000	0.000
302	D	304	SER	0	-0.072	-0.035	49.443	0.017	0.017	0.000	0.000	0.000	0.000
303	D	305	GLY	0	0.020	0.015	48.547	0.061	0.061	0.000	0.000	0.000	0.000
304	D	306	LYS	1	0.891	0.946	49.369	5.735	5.735	0.000	0.000	0.000	0.000
305	D	307	LEU	0	0.062	0.030	46.419	-0.067	-0.067	0.000	0.000	0.000	0.000
306	D	308	ILE	0	-0.022	-0.013	48.357	0.198	0.198	0.000	0.000	0.000	0.000
307	D	309	THR	0	0.009	-0.009	48.265	-0.109	-0.109	0.000	0.000	0.000	0.000
308	D	310	ASP	-1	-0.793	-0.856	48.947	-6.128	-6.128	0.000	0.000	0.000	0.000
309	D	311	TRP	0	0.016	-0.003	45.698	0.017	0.017	0.000	0.000	0.000	0.000
310	D	313	CYS	0	0.023	0.025	40.081	-0.269	-0.269	0.000	0.000	0.000	0.000
311	D	314	ARG	1	0.827	0.921	45.745	6.428	6.428	0.000	0.000	0.000	0.000
312	D	315	SER	0	0.001	-0.013	42.938	0.112	0.112	0.000	0.000	0.000	0.000
313	D	317	THR	0	0.016	0.007	36.050	0.170	0.170	0.000	0.000	0.000	0.000
314	D	318	LEU	0	0.015	0.013	39.159	-0.013	-0.013	0.000	0.000	0.000	0.000
315	D	319	PRO	0	0.007	0.002	35.592	-0.026	-0.026	0.000	0.000	0.000	0.000
316	D	320	PRO	0	-0.019	-0.008	36.928	-0.158	-0.158	0.000	0.000	0.000	0.000
317	D	321	LEU	0	-0.030	-0.006	33.854	-0.132	-0.132	0.000	0.000	0.000	0.000
318	D	322	ARG	1	0.758	0.844	33.960	9.249	9.249	0.000	0.000	0.000	0.000
319	D	323	TYR	0	0.031	-0.003	32.963	-0.380	-0.380	0.000	0.000	0.000	0.000
320	D	324	GLN	0	-0.010	-0.011	33.047	0.371	0.371	0.000	0.000	0.000	0.000
321	D	325	THR	0	0.003	0.006	33.347	-0.245	-0.245	0.000	0.000	0.000	0.000
322	D	326	ASP	-1	-0.858	-0.923	34.233	-9.097	-9.097	0.000	0.000	0.000	0.000
323	D	327	SER	0	-0.065	-0.055	36.919	0.257	0.257	0.000	0.000	0.000	0.000
324	D	328	GLY	0	-0.033	-0.017	38.947	0.271	0.271	0.000	0.000	0.000	0.000
325	D	330	TRP	0	0.028	0.004	37.735	0.358	0.358	0.000	0.000	0.000	0.000
326	D	331	TYR	0	0.004	-0.002	38.427	-0.215	-0.215	0.000	0.000	0.000	0.000
327	D	332	GLY	0	0.038	0.009	37.850	-0.002	-0.002	0.000	0.000	0.000	0.000
328	D	333	MET	0	-0.065	0.005	38.525	0.114	0.114	0.000	0.000	0.000	0.000
329	D	334	GLU	-1	-0.809	-0.900	38.800	-7.885	-7.885	0.000	0.000	0.000	0.000
330	D	335	ILE	0	-0.049	-0.003	40.562	0.169	0.169	0.000	0.000	0.000	0.000
331	D	336	ARG	1	0.826	0.915	43.391	7.123	7.123	0.000	0.000	0.000	0.000
332	D	337	PRO	0	0.034	0.006	46.864	0.011	0.011	0.000	0.000	0.000	0.000
333	D	338	GLN	0	-0.032	-0.021	49.360	0.001	0.001	0.000	0.000	0.000	0.000
334	D	339	ARG	1	0.808	0.875	52.084	5.861	5.861	0.000	0.000	0.000	0.000
335	D	340	HIS	0	-0.010	0.002	51.669	0.149	0.149	0.000	0.000	0.000	0.000
336	D	341	ASP	-1	-0.867	-0.915	53.910	-5.569	-5.569	0.000	0.000	0.000	0.000
337	D	342	GLU	-1	-0.927	-0.990	50.747	-6.328	-6.328	0.000	0.000	0.000	0.000
338	D	343	LYS	1	0.923	0.952	50.930	5.567	5.567	0.000	0.000	0.000	0.000
339	D	344	THR	0	-0.036	-0.005	52.916	0.030	0.030	0.000	0.000	0.000	0.000
340	D	345	LEU	0	-0.044	-0.018	48.088	-0.021	-0.021	0.000	0.000	0.000	0.000
341	D	346	VAL	0	0.020	0.026	43.755	-0.001	-0.001	0.000	0.000	0.000	0.000
342	D	347	GLN	0	-0.002	-0.003	43.995	-0.144	-0.144	0.000	0.000	0.000	0.000
343	D	348	SER	0	-0.018	-0.023	38.548	0.048	0.048	0.000	0.000	0.000	0.000
344	D	349	GLN	0	0.000	-0.009	41.509	0.165	0.165	0.000	0.000	0.000	0.000
345	D	350	VAL	0	-0.037	-0.005	35.871	0.020	0.020	0.000	0.000	0.000	0.000
346	D	351	ASN	0	-0.020	-0.017	38.873	0.136	0.136	0.000	0.000	0.000	0.000
347	D	352	ALA	-1	-0.843	-0.886	33.854	-9.174	-9.174	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:0:ALA)