FMO DATABASE

FMODB ID: RM788

Calculation Name: 6F02-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | beta-d-mannopyranose | beta-l-fucopyranose

Ligand 3-letter code: NAG | BMA | FUL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6F02

Chain ID: A

ChEMBL ID:

UniProt ID: P29622

Base Structure: X-ray

Registration Date: 2025-10-04

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	370
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6470159.740745
FMO2-HF: Nuclear repulsion	6322581.340587
FMO2-HF: Total energy	-147578.400158
FMO2-MP2: Total energy	-148012.75345

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:46:SER)

Summations of interaction energy for fragment #1(A:46: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.
32.596	39.04	2.033	-3.266	-5.21	-0.002

Interaction energy analysis for fragmet #1(A:46:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.915

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	48	SER	0	0.054	0.039	2.921	-0.336	2.329	0.494	-1.274	-1.884	-0.002
4	A	49	LEU	0	-0.039	-0.021	2.394	-0.955	1.471	1.212	-1.448	-2.190	0.000
5	A	50	LYS	1	0.960	0.986	4.133	47.063	47.339	0.001	-0.053	-0.224	0.000
78	A	123	HIS	0	-0.023	-0.023	2.961	-1.605	-0.528	0.326	-0.491	-0.912	0.000
6	A	51	ILE	0	0.010	0.024	6.819	3.657	3.657	0.000	0.000	0.000	0.000
7	A	52	ALA	0	-0.018	0.006	7.374	2.835	2.835	0.000	0.000	0.000	0.000
8	A	53	PRO	0	-0.007	-0.012	8.542	2.373	2.373	0.000	0.000	0.000	0.000
9	A	54	ALA	0	0.053	0.045	11.795	1.548	1.548	0.000	0.000	0.000	0.000
10	A	55	ASN	0	0.042	0.006	10.814	2.068	2.068	0.000	0.000	0.000	0.000
11	A	56	ALA	0	-0.031	-0.010	13.464	1.279	1.279	0.000	0.000	0.000	0.000
12	A	57	ASP	-1	-0.810	-0.910	15.104	-14.494	-14.494	0.000	0.000	0.000	0.000
13	A	58	PHE	0	0.004	0.007	17.383	1.135	1.135	0.000	0.000	0.000	0.000
14	A	59	ALA	0	-0.025	-0.012	17.095	0.884	0.884	0.000	0.000	0.000	0.000
15	A	60	PHE	0	0.006	-0.013	17.595	0.732	0.732	0.000	0.000	0.000	0.000
16	A	61	ARG	1	0.800	0.894	20.126	15.129	15.129	0.000	0.000	0.000	0.000
17	A	62	PHE	0	0.003	-0.003	22.396	0.684	0.684	0.000	0.000	0.000	0.000
18	A	63	TYR	0	-0.050	-0.069	23.340	0.497	0.497	0.000	0.000	0.000	0.000
19	A	64	TYR	0	-0.032	-0.032	25.122	0.454	0.454	0.000	0.000	0.000	0.000
20	A	65	LEU	0	0.020	0.034	27.252	0.446	0.446	0.000	0.000	0.000	0.000
21	A	66	ILE	0	0.013	0.001	27.687	0.432	0.432	0.000	0.000	0.000	0.000
22	A	67	ALA	0	-0.021	-0.002	29.338	0.392	0.392	0.000	0.000	0.000	0.000
23	A	68	SER	0	-0.037	-0.029	31.069	0.377	0.377	0.000	0.000	0.000	0.000
24	A	69	GLU	-1	-0.856	-0.915	33.008	-9.039	-9.039	0.000	0.000	0.000	0.000
25	A	70	THR	0	-0.104	-0.058	32.901	0.283	0.283	0.000	0.000	0.000	0.000
26	A	71	PRO	0	0.046	0.037	34.367	-0.077	-0.077	0.000	0.000	0.000	0.000
27	A	72	GLY	0	-0.030	-0.022	34.954	-0.130	-0.130	0.000	0.000	0.000	0.000
28	A	73	LYS	1	0.896	0.936	34.409	8.047	8.047	0.000	0.000	0.000	0.000
29	A	74	ASN	0	0.050	0.025	31.973	-0.154	-0.154	0.000	0.000	0.000	0.000
30	A	75	ILE	0	-0.005	0.002	26.636	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	76	PHE	0	0.023	0.007	22.740	-0.212	-0.212	0.000	0.000	0.000	0.000
32	A	77	PHE	0	0.044	0.022	21.105	0.229	0.229	0.000	0.000	0.000	0.000
33	A	78	SER	0	0.025	-0.002	17.796	-0.537	-0.537	0.000	0.000	0.000	0.000
34	A	79	PRO	0	-0.009	-0.010	16.605	0.056	0.056	0.000	0.000	0.000	0.000
35	A	80	LEU	0	0.014	0.035	11.495	-0.324	-0.324	0.000	0.000	0.000	0.000
36	A	81	SER	0	0.021	-0.003	15.321	-0.358	-0.358	0.000	0.000	0.000	0.000
37	A	82	ILE	0	-0.015	0.007	17.913	0.158	0.158	0.000	0.000	0.000	0.000
38	A	83	SER	0	0.000	-0.025	14.979	0.037	0.037	0.000	0.000	0.000	0.000
39	A	84	ALA	0	0.009	0.003	14.314	-0.206	-0.206	0.000	0.000	0.000	0.000
40	A	85	ALA	0	-0.009	-0.004	15.767	0.211	0.211	0.000	0.000	0.000	0.000
41	A	86	TYR	0	0.009	-0.009	19.296	0.654	0.654	0.000	0.000	0.000	0.000
42	A	87	ALA	0	0.049	0.030	15.342	0.248	0.248	0.000	0.000	0.000	0.000
43	A	88	MET	0	-0.038	0.010	17.375	0.340	0.340	0.000	0.000	0.000	0.000
44	A	89	LEU	0	0.017	-0.005	18.865	0.396	0.396	0.000	0.000	0.000	0.000
45	A	90	SER	0	-0.054	-0.046	18.800	0.322	0.322	0.000	0.000	0.000	0.000
46	A	91	LEU	0	-0.021	-0.005	17.921	0.211	0.211	0.000	0.000	0.000	0.000
47	A	92	GLY	0	-0.014	-0.023	21.426	0.361	0.361	0.000	0.000	0.000	0.000
48	A	93	ALA	0	-0.032	-0.003	24.195	0.591	0.591	0.000	0.000	0.000	0.000
49	A	94	CYS	0	-0.067	-0.036	24.926	-0.559	-0.559	0.000	0.000	0.000	0.000
50	A	95	SER	0	0.028	0.001	26.889	0.228	0.228	0.000	0.000	0.000	0.000
51	A	96	HIS	0	0.020	0.016	25.970	-0.611	-0.611	0.000	0.000	0.000	0.000
52	A	97	SER	0	0.023	0.011	26.596	-0.371	-0.371	0.000	0.000	0.000	0.000
53	A	98	ARG	1	0.831	0.928	20.349	13.953	13.953	0.000	0.000	0.000	0.000
54	A	99	SER	0	-0.002	0.001	22.111	-0.714	-0.714	0.000	0.000	0.000	0.000
55	A	100	GLN	0	0.054	0.015	22.457	-0.488	-0.488	0.000	0.000	0.000	0.000
56	A	101	ILE	0	-0.052	-0.015	20.528	-0.112	-0.112	0.000	0.000	0.000	0.000
57	A	102	LEU	0	-0.042	-0.021	16.650	-0.566	-0.566	0.000	0.000	0.000	0.000
58	A	103	GLU	-1	-0.890	-0.950	18.660	-14.393	-14.393	0.000	0.000	0.000	0.000
59	A	104	GLY	0	0.033	0.032	21.084	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	105	LEU	0	-0.068	-0.045	16.796	0.073	0.073	0.000	0.000	0.000	0.000
61	A	106	GLY	0	0.020	0.020	17.026	-0.801	-0.801	0.000	0.000	0.000	0.000
62	A	107	PHE	0	-0.067	-0.043	11.881	-1.316	-1.316	0.000	0.000	0.000	0.000
63	A	108	ASN	0	0.066	0.044	14.983	1.989	1.989	0.000	0.000	0.000	0.000
64	A	109	LEU	0	0.020	0.003	15.459	-1.197	-1.197	0.000	0.000	0.000	0.000
65	A	110	THR	0	-0.068	-0.032	17.706	0.342	0.342	0.000	0.000	0.000	0.000
66	A	111	GLU	-1	-0.968	-0.974	11.264	-25.324	-25.324	0.000	0.000	0.000	0.000
67	A	112	LEU	0	-0.046	-0.029	9.500	-2.696	-2.696	0.000	0.000	0.000	0.000
68	A	113	SER	0	-0.002	-0.026	12.296	2.295	2.295	0.000	0.000	0.000	0.000
69	A	114	GLU	-1	-0.807	-0.933	13.617	-16.867	-16.867	0.000	0.000	0.000	0.000
70	A	115	SER	0	-0.002	-0.004	12.850	-0.808	-0.808	0.000	0.000	0.000	0.000
71	A	116	ASP	-1	-0.887	-0.917	9.246	-32.312	-32.312	0.000	0.000	0.000	0.000
72	A	117	VAL	0	0.033	0.025	9.337	-2.684	-2.684	0.000	0.000	0.000	0.000
73	A	118	HIS	0	0.034	0.043	10.807	-1.291	-1.291	0.000	0.000	0.000	0.000
74	A	119	ARG	1	0.929	0.954	7.895	26.692	26.692	0.000	0.000	0.000	0.000
75	A	120	GLY	0	-0.006	-0.002	6.257	-2.793	-2.793	0.000	0.000	0.000	0.000
76	A	121	PHE	0	0.043	-0.006	7.029	-0.916	-0.916	0.000	0.000	0.000	0.000
77	A	122	GLN	0	0.000	0.014	9.804	-0.798	-0.798	0.000	0.000	0.000	0.000
79	A	124	LEU	0	-0.045	-0.014	6.541	-0.423	-0.423	0.000	0.000	0.000	0.000
80	A	125	LEU	0	0.023	0.003	7.294	1.175	1.175	0.000	0.000	0.000	0.000
81	A	126	HIS	0	0.006	0.008	8.306	1.883	1.883	0.000	0.000	0.000	0.000
82	A	127	THR	0	-0.044	-0.047	6.324	0.033	0.033	0.000	0.000	0.000	0.000
83	A	128	LEU	0	-0.050	-0.021	8.714	1.059	1.059	0.000	0.000	0.000	0.000
84	A	129	ASN	0	0.034	0.025	11.586	1.924	1.924	0.000	0.000	0.000	0.000
85	A	130	LEU	0	-0.037	-0.003	9.834	0.815	0.815	0.000	0.000	0.000	0.000
86	A	131	PRO	0	-0.031	-0.028	13.964	0.400	0.400	0.000	0.000	0.000	0.000
87	A	132	GLY	0	0.055	0.052	16.131	0.540	0.540	0.000	0.000	0.000	0.000
88	A	133	HIS	0	-0.020	-0.020	16.023	0.591	0.591	0.000	0.000	0.000	0.000
89	A	134	GLY	0	-0.018	-0.011	19.932	0.486	0.486	0.000	0.000	0.000	0.000
90	A	135	LEU	0	-0.062	-0.014	15.349	0.331	0.331	0.000	0.000	0.000	0.000
91	A	136	GLU	-1	-0.808	-0.894	18.154	-12.746	-12.746	0.000	0.000	0.000	0.000
92	A	137	THR	0	-0.012	-0.028	14.283	0.279	0.279	0.000	0.000	0.000	0.000
93	A	138	ARG	1	0.917	0.974	15.199	12.218	12.218	0.000	0.000	0.000	0.000
94	A	139	VAL	0	0.010	-0.001	14.409	0.855	0.855	0.000	0.000	0.000	0.000
95	A	140	GLY	0	0.009	0.007	16.961	-0.188	-0.188	0.000	0.000	0.000	0.000
96	A	141	SER	0	-0.024	-0.021	19.511	0.196	0.196	0.000	0.000	0.000	0.000
97	A	142	ALA	0	-0.006	-0.002	21.929	0.001	0.001	0.000	0.000	0.000	0.000
98	A	143	LEU	0	0.025	0.010	25.247	0.072	0.072	0.000	0.000	0.000	0.000
99	A	144	PHE	0	0.023	0.005	27.743	0.118	0.118	0.000	0.000	0.000	0.000
100	A	145	LEU	0	0.006	0.016	31.513	0.060	0.060	0.000	0.000	0.000	0.000
101	A	146	SER	0	0.034	0.005	33.299	0.200	0.200	0.000	0.000	0.000	0.000
102	A	147	HIS	0	-0.006	-0.007	36.792	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	148	ASN	0	-0.039	-0.029	39.018	0.091	0.091	0.000	0.000	0.000	0.000
104	A	149	LEU	0	0.005	0.023	35.937	0.031	0.031	0.000	0.000	0.000	0.000
105	A	150	LYS	1	0.954	0.971	35.204	8.005	8.005	0.000	0.000	0.000	0.000
106	A	151	PHE	0	0.084	0.047	28.898	-0.103	-0.103	0.000	0.000	0.000	0.000
107	A	152	LEU	0	-0.048	-0.020	29.458	0.225	0.225	0.000	0.000	0.000	0.000
108	A	153	ALA	0	0.037	0.006	28.471	-0.361	-0.361	0.000	0.000	0.000	0.000
109	A	154	LYS	1	0.830	0.904	21.659	13.644	13.644	0.000	0.000	0.000	0.000
110	A	155	PHE	0	0.065	0.044	23.371	-0.479	-0.479	0.000	0.000	0.000	0.000
111	A	156	LEU	0	0.002	0.007	23.885	-0.366	-0.366	0.000	0.000	0.000	0.000
112	A	157	ASN	0	-0.023	-0.018	21.075	-0.152	-0.152	0.000	0.000	0.000	0.000
113	A	158	ASP	-1	-0.788	-0.879	19.754	-14.880	-14.880	0.000	0.000	0.000	0.000
114	A	159	THR	0	-0.004	-0.024	18.646	-0.815	-0.815	0.000	0.000	0.000	0.000
115	A	160	MET	0	-0.065	-0.022	19.142	-0.329	-0.329	0.000	0.000	0.000	0.000
116	A	161	ALA	0	0.020	0.013	18.208	-0.368	-0.368	0.000	0.000	0.000	0.000
117	A	162	VAL	0	-0.063	-0.023	13.148	-1.073	-1.073	0.000	0.000	0.000	0.000
118	A	163	TYR	0	-0.007	-0.051	14.195	-1.221	-1.221	0.000	0.000	0.000	0.000
119	A	164	GLU	-1	-0.942	-0.947	16.428	-14.647	-14.647	0.000	0.000	0.000	0.000
120	A	165	ALA	0	-0.019	0.008	19.128	0.708	0.708	0.000	0.000	0.000	0.000
121	A	166	LYS	1	0.860	0.921	21.640	13.099	13.099	0.000	0.000	0.000	0.000
122	A	167	LEU	0	0.008	0.011	24.594	0.108	0.108	0.000	0.000	0.000	0.000
123	A	168	PHE	0	0.017	0.006	27.985	0.240	0.240	0.000	0.000	0.000	0.000
124	A	169	HIS	0	-0.066	-0.025	31.706	-0.093	-0.093	0.000	0.000	0.000	0.000
125	A	170	THR	0	-0.018	-0.008	34.700	0.109	0.109	0.000	0.000	0.000	0.000
126	A	171	ASN	0	0.039	0.001	37.370	0.029	0.029	0.000	0.000	0.000	0.000
127	A	172	PHE	0	0.081	0.037	34.517	0.135	0.135	0.000	0.000	0.000	0.000
128	A	173	TYR	0	0.012	0.004	40.594	0.074	0.074	0.000	0.000	0.000	0.000
129	A	174	ASP	-1	-0.856	-0.916	43.151	-6.931	-6.931	0.000	0.000	0.000	0.000
130	A	175	THR	0	-0.007	-0.016	41.237	-0.112	-0.112	0.000	0.000	0.000	0.000
131	A	176	VAL	0	0.010	0.018	40.930	-0.124	-0.124	0.000	0.000	0.000	0.000
132	A	177	GLY	0	0.045	0.019	40.896	-0.137	-0.137	0.000	0.000	0.000	0.000
133	A	178	THR	0	-0.077	-0.054	37.241	-0.240	-0.240	0.000	0.000	0.000	0.000
134	A	179	ILE	0	0.011	0.014	36.323	-0.257	-0.257	0.000	0.000	0.000	0.000
135	A	180	GLN	0	-0.031	-0.009	36.177	-0.105	-0.105	0.000	0.000	0.000	0.000
136	A	181	LEU	0	-0.022	-0.006	33.358	-0.200	-0.200	0.000	0.000	0.000	0.000
137	A	182	ILE	0	-0.027	-0.021	30.996	-0.294	-0.294	0.000	0.000	0.000	0.000
138	A	183	ASN	0	0.019	-0.002	31.353	-0.556	-0.556	0.000	0.000	0.000	0.000
139	A	184	ASP	-1	-0.811	-0.898	32.277	-8.393	-8.393	0.000	0.000	0.000	0.000
140	A	185	HIS	0	-0.014	-0.002	25.725	0.085	0.085	0.000	0.000	0.000	0.000
141	A	186	VAL	0	0.014	0.001	26.420	-0.325	-0.325	0.000	0.000	0.000	0.000
142	A	187	LYS	1	0.926	1.000	27.813	8.140	8.140	0.000	0.000	0.000	0.000
143	A	188	LYS	1	0.874	0.932	27.280	10.437	10.437	0.000	0.000	0.000	0.000
144	A	189	GLU	-1	-0.885	-0.937	23.893	-11.908	-11.908	0.000	0.000	0.000	0.000
145	A	190	THR	0	-0.056	-0.051	24.175	-0.333	-0.333	0.000	0.000	0.000	0.000
146	A	191	ARG	1	0.836	0.904	23.827	11.545	11.545	0.000	0.000	0.000	0.000
147	A	192	GLY	0	0.007	0.002	28.593	0.169	0.169	0.000	0.000	0.000	0.000
148	A	193	LYS	1	0.809	0.904	26.072	10.676	10.676	0.000	0.000	0.000	0.000
149	A	194	ILE	0	-0.031	-0.009	25.904	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	195	VAL	0	0.039	0.020	29.157	0.029	0.029	0.000	0.000	0.000	0.000
151	A	196	ASP	-1	-0.911	-0.958	32.755	-8.281	-8.281	0.000	0.000	0.000	0.000
152	A	197	LEU	0	-0.053	-0.014	28.212	-0.077	-0.077	0.000	0.000	0.000	0.000
153	A	198	VAL	0	-0.029	-0.018	31.924	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	199	SER	0	0.061	0.028	34.410	0.067	0.067	0.000	0.000	0.000	0.000
155	A	200	GLU	-1	-0.985	-0.992	37.574	-7.315	-7.315	0.000	0.000	0.000	0.000
156	A	201	LEU	0	-0.007	-0.012	35.025	-0.277	-0.277	0.000	0.000	0.000	0.000
157	A	202	LYS	1	0.932	0.973	39.070	7.625	7.625	0.000	0.000	0.000	0.000
158	A	203	LYS	1	0.912	0.953	40.712	6.591	6.591	0.000	0.000	0.000	0.000
159	A	204	ASP	-1	-0.893	-0.943	41.224	-7.457	-7.457	0.000	0.000	0.000	0.000
160	A	205	VAL	0	-0.027	-0.002	35.831	-0.131	-0.131	0.000	0.000	0.000	0.000
161	A	206	LEU	0	0.031	0.022	35.655	0.048	0.048	0.000	0.000	0.000	0.000
162	A	207	MET	0	-0.019	-0.016	29.132	-0.197	-0.197	0.000	0.000	0.000	0.000
163	A	208	VAL	0	0.004	0.009	30.506	0.046	0.046	0.000	0.000	0.000	0.000
164	A	209	LEU	0	-0.008	0.011	23.480	-0.140	-0.140	0.000	0.000	0.000	0.000
165	A	210	VAL	0	0.010	0.013	25.952	0.104	0.104	0.000	0.000	0.000	0.000
166	A	211	ASN	0	0.007	-0.001	20.934	-0.687	-0.687	0.000	0.000	0.000	0.000
167	A	212	TYR	0	0.058	0.029	21.444	0.467	0.467	0.000	0.000	0.000	0.000
168	A	213	ILE	0	0.039	0.005	16.604	-0.697	-0.697	0.000	0.000	0.000	0.000
169	A	214	TYR	0	-0.051	-0.004	20.106	0.505	0.505	0.000	0.000	0.000	0.000
170	A	215	PHE	0	-0.017	-0.020	17.981	-0.746	-0.746	0.000	0.000	0.000	0.000
171	A	216	LYS	1	0.899	0.961	20.766	12.388	12.388	0.000	0.000	0.000	0.000
172	A	217	ALA	0	0.019	0.008	20.513	-0.644	-0.644	0.000	0.000	0.000	0.000
173	A	218	LEU	0	0.039	0.025	22.209	0.572	0.572	0.000	0.000	0.000	0.000
174	A	219	TRP	0	-0.026	-0.021	22.922	-0.818	-0.818	0.000	0.000	0.000	0.000
175	A	220	GLU	-1	-0.923	-0.977	21.624	-12.670	-12.670	0.000	0.000	0.000	0.000
176	A	221	LYS	1	0.810	0.897	24.425	11.167	11.167	0.000	0.000	0.000	0.000
177	A	222	PRO	0	0.024	0.030	27.987	0.036	0.036	0.000	0.000	0.000	0.000
178	A	223	PHE	0	-0.009	-0.012	29.379	0.230	0.230	0.000	0.000	0.000	0.000
179	A	224	ILE	0	0.012	-0.004	33.242	0.027	0.027	0.000	0.000	0.000	0.000
180	A	225	SER	0	0.054	0.030	36.724	0.173	0.173	0.000	0.000	0.000	0.000
181	A	226	SER	0	-0.011	-0.006	38.149	0.077	0.077	0.000	0.000	0.000	0.000
182	A	227	ARG	1	0.818	0.878	37.986	7.880	7.880	0.000	0.000	0.000	0.000
183	A	228	THR	0	-0.038	-0.041	37.216	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	229	THR	0	-0.039	-0.016	39.883	0.212	0.212	0.000	0.000	0.000	0.000
185	A	230	PRO	0	0.011	0.002	41.677	-0.134	-0.134	0.000	0.000	0.000	0.000
186	A	231	LYS	1	0.915	0.971	41.188	7.238	7.238	0.000	0.000	0.000	0.000
187	A	232	ASP	-1	-0.822	-0.898	42.733	-6.626	-6.626	0.000	0.000	0.000	0.000
188	A	233	PHE	0	-0.047	-0.028	35.148	-0.171	-0.171	0.000	0.000	0.000	0.000
189	A	234	TYR	0	0.007	-0.001	40.710	0.073	0.073	0.000	0.000	0.000	0.000
190	A	235	VAL	0	-0.002	-0.007	38.998	-0.201	-0.201	0.000	0.000	0.000	0.000
191	A	236	ASP	-1	-0.864	-0.926	39.724	-7.215	-7.215	0.000	0.000	0.000	0.000
192	A	237	GLU	-1	-0.873	-0.943	42.472	-6.806	-6.806	0.000	0.000	0.000	0.000
193	A	238	ASN	0	-0.071	-0.020	45.835	0.172	0.172	0.000	0.000	0.000	0.000
194	A	239	THR	0	-0.053	-0.034	44.687	0.102	0.102	0.000	0.000	0.000	0.000
195	A	240	THR	0	-0.049	-0.042	44.192	-0.099	-0.099	0.000	0.000	0.000	0.000
196	A	241	VAL	0	0.007	0.021	40.988	0.129	0.129	0.000	0.000	0.000	0.000
197	A	242	ARG	1	0.822	0.902	43.061	6.552	6.552	0.000	0.000	0.000	0.000
198	A	243	VAL	0	0.045	0.018	36.904	-0.067	-0.067	0.000	0.000	0.000	0.000
199	A	244	PRO	0	-0.002	0.001	38.228	0.119	0.119	0.000	0.000	0.000	0.000
200	A	245	MET	0	-0.035	-0.002	37.013	-0.318	-0.318	0.000	0.000	0.000	0.000
201	A	246	MET	0	0.024	0.031	31.030	0.205	0.205	0.000	0.000	0.000	0.000
202	A	247	LEU	0	-0.021	-0.014	36.142	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	248	GLN	0	-0.040	-0.022	30.404	-0.115	-0.115	0.000	0.000	0.000	0.000
204	A	249	ASP	-1	-0.809	-0.872	35.364	-7.810	-7.810	0.000	0.000	0.000	0.000
205	A	250	GLN	0	0.075	0.029	34.093	0.233	0.233	0.000	0.000	0.000	0.000
206	A	251	GLU	-1	-0.896	-0.937	30.667	-9.713	-9.713	0.000	0.000	0.000	0.000
207	A	252	HIS	0	-0.083	-0.043	30.049	0.252	0.252	0.000	0.000	0.000	0.000
208	A	253	HIS	0	0.039	0.000	27.594	-0.590	-0.590	0.000	0.000	0.000	0.000
209	A	254	TRP	0	0.015	0.000	22.622	0.088	0.088	0.000	0.000	0.000	0.000
210	A	255	TYR	0	-0.016	-0.028	25.647	-0.092	-0.092	0.000	0.000	0.000	0.000
211	A	256	LEU	0	-0.047	-0.021	25.255	0.127	0.127	0.000	0.000	0.000	0.000
212	A	257	HIS	0	0.031	0.012	29.048	0.104	0.104	0.000	0.000	0.000	0.000
213	A	258	ASP	-1	-0.746	-0.855	27.513	-11.306	-11.306	0.000	0.000	0.000	0.000
214	A	259	ARG	1	0.890	0.938	27.808	10.744	10.744	0.000	0.000	0.000	0.000
215	A	260	TYR	0	-0.036	-0.007	27.460	0.292	0.292	0.000	0.000	0.000	0.000
216	A	261	LEU	0	0.047	0.030	27.207	0.104	0.104	0.000	0.000	0.000	0.000
217	A	262	PRO	0	0.005	0.014	31.425	0.075	0.075	0.000	0.000	0.000	0.000
218	A	263	CYS	0	-0.022	-0.011	28.535	0.033	0.033	0.000	0.000	0.000	0.000
219	A	264	SER	0	0.002	0.011	30.511	0.082	0.082	0.000	0.000	0.000	0.000
220	A	265	VAL	0	0.009	0.009	23.872	-0.071	-0.071	0.000	0.000	0.000	0.000
221	A	266	LEU	0	-0.014	-0.003	26.474	0.123	0.123	0.000	0.000	0.000	0.000
222	A	267	ARG	1	0.770	0.871	19.672	14.059	14.059	0.000	0.000	0.000	0.000
223	A	268	MET	0	-0.019	-0.012	22.747	0.318	0.318	0.000	0.000	0.000	0.000
224	A	269	ASP	-1	-0.793	-0.870	18.972	-15.025	-15.025	0.000	0.000	0.000	0.000
225	A	270	TYR	0	0.023	-0.003	19.082	0.603	0.603	0.000	0.000	0.000	0.000
226	A	271	LYS	1	0.901	0.972	19.355	10.983	10.983	0.000	0.000	0.000	0.000
227	A	272	GLY	0	0.043	0.020	16.572	-0.080	-0.080	0.000	0.000	0.000	0.000
228	A	273	ASP	-1	-0.889	-0.939	11.352	-21.413	-21.413	0.000	0.000	0.000	0.000
229	A	274	ALA	0	-0.019	-0.003	12.960	-1.106	-1.106	0.000	0.000	0.000	0.000
230	A	275	THR	0	-0.043	-0.034	15.595	0.453	0.453	0.000	0.000	0.000	0.000
231	A	276	VAL	0	0.014	0.017	17.804	-0.347	-0.347	0.000	0.000	0.000	0.000
232	A	277	PHE	0	-0.056	-0.031	16.977	0.219	0.219	0.000	0.000	0.000	0.000
233	A	278	PHE	0	0.064	0.028	22.083	0.066	0.066	0.000	0.000	0.000	0.000
234	A	279	ILE	0	-0.037	-0.024	23.251	0.054	0.054	0.000	0.000	0.000	0.000
235	A	280	LEU	0	0.010	0.011	27.395	0.184	0.184	0.000	0.000	0.000	0.000
236	A	281	PRO	0	0.027	0.016	31.146	0.018	0.018	0.000	0.000	0.000	0.000
237	A	282	ASN	0	0.014	-0.002	33.166	0.159	0.159	0.000	0.000	0.000	0.000
238	A	283	GLN	0	0.000	-0.002	36.704	-0.207	-0.207	0.000	0.000	0.000	0.000
239	A	284	GLY	0	0.025	0.013	39.567	0.063	0.063	0.000	0.000	0.000	0.000
240	A	285	LYS	1	0.776	0.868	35.830	8.149	8.149	0.000	0.000	0.000	0.000
241	A	286	MET	0	0.012	0.018	30.418	-0.222	-0.222	0.000	0.000	0.000	0.000
242	A	287	ARG	1	0.949	0.962	32.327	8.411	8.411	0.000	0.000	0.000	0.000
243	A	288	GLU	-1	-0.791	-0.881	32.557	-8.659	-8.659	0.000	0.000	0.000	0.000
244	A	289	ILE	0	-0.043	-0.022	27.801	-0.275	-0.275	0.000	0.000	0.000	0.000
245	A	290	GLU	-1	-0.796	-0.867	28.051	-10.194	-10.194	0.000	0.000	0.000	0.000
246	A	291	GLU	-1	-0.820	-0.897	28.057	-9.770	-9.770	0.000	0.000	0.000	0.000
247	A	292	VAL	0	-0.031	-0.006	26.502	-0.156	-0.156	0.000	0.000	0.000	0.000
248	A	293	LEU	0	-0.037	-0.009	23.146	-0.466	-0.466	0.000	0.000	0.000	0.000
249	A	294	THR	0	0.004	-0.020	20.803	-0.120	-0.120	0.000	0.000	0.000	0.000
250	A	295	PRO	0	0.040	0.012	15.798	-0.092	-0.092	0.000	0.000	0.000	0.000
251	A	296	GLU	-1	-0.834	-0.903	17.182	-16.783	-16.783	0.000	0.000	0.000	0.000
252	A	297	MET	0	-0.022	0.016	18.599	0.148	0.148	0.000	0.000	0.000	0.000
253	A	298	LEU	0	0.022	0.020	15.932	0.198	0.198	0.000	0.000	0.000	0.000
254	A	299	MET	0	0.027	0.012	12.487	0.000	0.000	0.000	0.000	0.000	0.000
255	A	300	ARG	1	0.787	0.871	16.858	12.171	12.171	0.000	0.000	0.000	0.000
256	A	301	TRP	0	-0.009	-0.029	20.197	0.229	0.229	0.000	0.000	0.000	0.000
257	A	302	ASN	0	0.021	0.006	13.845	1.007	1.007	0.000	0.000	0.000	0.000
258	A	303	ASN	0	0.010	-0.007	15.189	-0.225	-0.225	0.000	0.000	0.000	0.000
259	A	304	LEU	0	-0.054	-0.023	18.547	0.516	0.516	0.000	0.000	0.000	0.000
260	A	305	LEU	0	0.001	0.007	21.383	0.360	0.360	0.000	0.000	0.000	0.000
261	A	306	ARG	1	0.939	0.982	15.203	17.332	17.332	0.000	0.000	0.000	0.000
262	A	307	LYS	1	0.908	0.964	20.456	13.933	13.933	0.000	0.000	0.000	0.000
263	A	308	ARG	1	0.991	0.981	23.680	12.058	12.058	0.000	0.000	0.000	0.000
264	A	309	ASN	0	-0.022	0.000	26.291	0.530	0.530	0.000	0.000	0.000	0.000
265	A	310	PHE	0	-0.001	-0.013	25.587	0.387	0.387	0.000	0.000	0.000	0.000
266	A	311	TYR	0	-0.013	0.022	25.964	-0.060	-0.060	0.000	0.000	0.000	0.000
267	A	312	LYS	1	0.876	0.945	27.972	9.514	9.514	0.000	0.000	0.000	0.000
268	A	313	LYS	1	0.982	1.002	31.482	8.076	8.076	0.000	0.000	0.000	0.000
269	A	314	LEU	0	-0.002	0.010	31.150	-0.023	-0.023	0.000	0.000	0.000	0.000
270	A	315	GLU	-1	-0.828	-0.890	34.555	-7.486	-7.486	0.000	0.000	0.000	0.000
271	A	316	LEU	0	-0.006	-0.014	30.226	-0.034	-0.034	0.000	0.000	0.000	0.000
272	A	317	HIS	0	-0.066	-0.059	34.584	0.152	0.152	0.000	0.000	0.000	0.000
273	A	318	LEU	0	0.053	0.013	28.934	-0.076	-0.076	0.000	0.000	0.000	0.000
274	A	319	PRO	0	0.005	-0.002	32.724	0.125	0.125	0.000	0.000	0.000	0.000
275	A	320	LYS	1	0.834	0.907	32.644	8.241	8.241	0.000	0.000	0.000	0.000
276	A	321	PHE	0	-0.057	-0.047	29.202	0.230	0.230	0.000	0.000	0.000	0.000
277	A	322	SER	0	0.029	-0.006	30.893	-0.240	-0.240	0.000	0.000	0.000	0.000
278	A	323	ILE	0	-0.010	0.006	29.111	0.233	0.233	0.000	0.000	0.000	0.000
279	A	324	SER	0	0.033	0.010	29.696	-0.389	-0.389	0.000	0.000	0.000	0.000
280	A	325	GLY	0	-0.026	0.006	28.601	0.200	0.200	0.000	0.000	0.000	0.000
281	A	326	SER	0	0.007	-0.017	28.434	-0.289	-0.289	0.000	0.000	0.000	0.000
282	A	327	TYR	0	-0.014	-0.006	26.931	0.142	0.142	0.000	0.000	0.000	0.000
283	A	328	VAL	0	0.053	0.021	29.162	-0.191	-0.191	0.000	0.000	0.000	0.000
284	A	329	LEU	0	0.021	0.002	24.513	0.021	0.021	0.000	0.000	0.000	0.000
285	A	330	ASP	-1	-0.750	-0.852	28.438	-9.389	-9.389	0.000	0.000	0.000	0.000
286	A	331	GLN	0	-0.021	-0.015	30.788	0.092	0.092	0.000	0.000	0.000	0.000
287	A	332	ILE	0	-0.032	-0.006	27.861	0.168	0.168	0.000	0.000	0.000	0.000
288	A	333	LEU	0	0.040	0.020	24.017	-0.056	-0.056	0.000	0.000	0.000	0.000
289	A	334	PRO	0	-0.022	-0.008	27.549	-0.222	-0.222	0.000	0.000	0.000	0.000
290	A	335	ARG	1	0.810	0.881	30.204	9.340	9.340	0.000	0.000	0.000	0.000
291	A	336	LEU	0	-0.020	0.000	24.408	-0.070	-0.070	0.000	0.000	0.000	0.000
292	A	337	GLY	0	0.023	0.018	25.240	-0.508	-0.508	0.000	0.000	0.000	0.000
293	A	338	PHE	0	0.001	0.000	21.281	-0.099	-0.099	0.000	0.000	0.000	0.000
294	A	339	THR	0	-0.008	-0.021	27.124	0.149	0.149	0.000	0.000	0.000	0.000
295	A	340	ASP	-1	-0.865	-0.918	28.879	-10.283	-10.283	0.000	0.000	0.000	0.000
296	A	341	LEU	0	0.041	0.026	26.268	0.269	0.269	0.000	0.000	0.000	0.000
297	A	342	PHE	0	-0.008	-0.005	27.440	0.187	0.187	0.000	0.000	0.000	0.000
298	A	343	SER	0	-0.015	-0.021	32.008	0.419	0.419	0.000	0.000	0.000	0.000
299	A	344	LYS	1	0.984	0.996	34.590	7.531	7.531	0.000	0.000	0.000	0.000
300	A	345	TRP	0	-0.052	-0.046	34.931	0.207	0.207	0.000	0.000	0.000	0.000
301	A	346	ALA	0	0.029	0.057	30.795	-0.165	-0.165	0.000	0.000	0.000	0.000
302	A	347	ASP	-1	-0.814	-0.903	30.282	-9.915	-9.915	0.000	0.000	0.000	0.000
303	A	348	LEU	0	0.030	0.017	27.392	-0.431	-0.431	0.000	0.000	0.000	0.000
304	A	349	SER	0	-0.010	-0.022	29.922	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	350	GLY	0	0.008	0.000	27.476	0.167	0.167	0.000	0.000	0.000	0.000
306	A	351	ILE	0	-0.016	0.004	26.687	-0.073	-0.073	0.000	0.000	0.000	0.000
307	A	352	THR	0	-0.020	-0.039	29.055	0.276	0.276	0.000	0.000	0.000	0.000
308	A	353	LYS	1	0.898	0.938	31.836	9.757	9.757	0.000	0.000	0.000	0.000
309	A	354	GLN	0	-0.017	0.006	35.654	0.028	0.028	0.000	0.000	0.000	0.000
310	A	355	GLN	0	0.035	0.017	37.518	0.179	0.179	0.000	0.000	0.000	0.000
311	A	356	LYS	1	0.885	0.959	34.970	8.657	8.657	0.000	0.000	0.000	0.000
312	A	357	LEU	0	0.013	0.003	30.729	0.115	0.115	0.000	0.000	0.000	0.000
313	A	358	GLU	-1	-0.860	-0.937	33.382	-8.445	-8.445	0.000	0.000	0.000	0.000
314	A	359	ALA	0	0.004	-0.009	35.558	0.041	0.041	0.000	0.000	0.000	0.000
315	A	360	SER	0	0.000	0.000	31.455	0.079	0.079	0.000	0.000	0.000	0.000
316	A	361	LYS	1	0.791	0.887	32.534	8.788	8.788	0.000	0.000	0.000	0.000
317	A	362	SER	0	-0.062	-0.042	26.847	-0.430	-0.430	0.000	0.000	0.000	0.000
318	A	363	PHE	0	0.035	0.009	28.105	0.204	0.204	0.000	0.000	0.000	0.000
319	A	364	HIS	0	0.017	0.000	22.148	-0.387	-0.387	0.000	0.000	0.000	0.000
320	A	365	LYS	1	0.884	0.938	25.917	9.519	9.519	0.000	0.000	0.000	0.000
321	A	366	ALA	0	-0.038	-0.005	23.734	-0.370	-0.370	0.000	0.000	0.000	0.000
322	A	367	THR	0	0.039	0.014	25.612	0.179	0.179	0.000	0.000	0.000	0.000
323	A	368	LEU	0	-0.060	-0.015	24.624	-0.442	-0.442	0.000	0.000	0.000	0.000
324	A	369	ASP	-1	-0.785	-0.869	26.606	-9.613	-9.613	0.000	0.000	0.000	0.000
325	A	370	VAL	0	-0.065	-0.037	26.960	-0.452	-0.452	0.000	0.000	0.000	0.000
326	A	371	ASP	-1	-0.736	-0.871	29.011	-8.523	-8.523	0.000	0.000	0.000	0.000
327	A	372	GLU	-1	-0.762	-0.876	30.035	-8.574	-8.574	0.000	0.000	0.000	0.000
328	A	373	ALA	0	0.023	0.012	29.711	-0.157	-0.157	0.000	0.000	0.000	0.000
329	A	374	GLY	0	0.013	-0.021	26.173	-0.400	-0.400	0.000	0.000	0.000	0.000
330	A	375	THR	0	-0.064	-0.037	23.447	-0.021	-0.021	0.000	0.000	0.000	0.000
331	A	376	GLU	-1	-0.833	-0.889	26.354	-10.564	-10.564	0.000	0.000	0.000	0.000
332	A	377	ALA	-1	-0.935	-0.953	29.298	-8.822	-8.822	0.000	0.000	0.000	0.000
333	A	390	ALA	0	0.010	-0.006	41.598	0.056	0.056	0.000	0.000	0.000	0.000
334	A	391	GLN	0	-0.058	-0.028	39.077	-0.156	-0.156	0.000	0.000	0.000	0.000
335	A	392	THR	0	0.021	0.004	40.791	0.164	0.164	0.000	0.000	0.000	0.000
336	A	393	ASN	0	-0.044	-0.024	37.483	-0.254	-0.254	0.000	0.000	0.000	0.000
337	A	394	ARG	1	0.992	0.995	39.173	7.990	7.990	0.000	0.000	0.000	0.000
338	A	395	HIS	0	-0.022	-0.009	35.790	-0.090	-0.090	0.000	0.000	0.000	0.000
339	A	396	ILE	0	0.019	0.017	36.860	-0.010	-0.010	0.000	0.000	0.000	0.000
340	A	397	LEU	0	-0.009	0.007	30.964	-0.094	-0.094	0.000	0.000	0.000	0.000
341	A	398	ARG	1	0.921	0.960	35.009	7.498	7.498	0.000	0.000	0.000	0.000
342	A	399	PHE	0	-0.003	0.004	29.552	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	400	ASN	0	0.019	-0.007	34.444	-0.132	-0.132	0.000	0.000	0.000	0.000
344	A	401	ARG	1	0.938	0.987	35.824	8.638	8.638	0.000	0.000	0.000	0.000
345	A	402	PRO	0	-0.012	-0.001	34.391	-0.256	-0.256	0.000	0.000	0.000	0.000
346	A	403	PHE	0	-0.048	-0.019	28.715	-0.040	-0.040	0.000	0.000	0.000	0.000
347	A	404	LEU	0	0.003	0.007	25.811	-0.033	-0.033	0.000	0.000	0.000	0.000
348	A	405	VAL	0	0.004	-0.009	23.168	0.009	0.009	0.000	0.000	0.000	0.000
349	A	406	VAL	0	0.000	-0.001	18.162	-0.198	-0.198	0.000	0.000	0.000	0.000
350	A	407	ILE	0	-0.001	0.013	17.514	-0.071	-0.071	0.000	0.000	0.000	0.000
351	A	408	PHE	0	-0.012	-0.016	11.619	-0.594	-0.594	0.000	0.000	0.000	0.000
352	A	409	SER	0	0.032	0.015	9.594	0.737	0.737	0.000	0.000	0.000	0.000
353	A	410	THR	0	-0.050	-0.051	10.600	-1.445	-1.445	0.000	0.000	0.000	0.000
354	A	411	SER	0	0.032	0.024	7.820	-2.164	-2.164	0.000	0.000	0.000	0.000
355	A	412	THR	0	-0.029	-0.010	5.430	-4.194	-4.194	0.000	0.000	0.000	0.000
356	A	413	GLN	0	-0.073	-0.043	6.515	0.259	0.259	0.000	0.000	0.000	0.000
357	A	414	SER	0	0.008	0.007	8.707	0.717	0.717	0.000	0.000	0.000	0.000
358	A	415	VAL	0	0.010	0.001	10.837	0.808	0.808	0.000	0.000	0.000	0.000
359	A	416	LEU	0	-0.001	0.012	13.113	0.097	0.097	0.000	0.000	0.000	0.000
360	A	417	PHE	0	0.024	-0.001	15.697	0.484	0.484	0.000	0.000	0.000	0.000
361	A	418	LEU	0	-0.034	-0.003	19.296	-0.325	-0.325	0.000	0.000	0.000	0.000
362	A	419	GLY	0	0.027	0.005	21.530	0.295	0.295	0.000	0.000	0.000	0.000
363	A	420	LYS	1	0.816	0.906	25.334	9.426	9.426	0.000	0.000	0.000	0.000
364	A	421	VAL	0	0.009	0.026	28.745	0.149	0.149	0.000	0.000	0.000	0.000
365	A	422	VAL	0	-0.012	-0.020	31.464	0.068	0.068	0.000	0.000	0.000	0.000
366	A	423	ASP	-1	-0.748	-0.868	34.865	-7.496	-7.496	0.000	0.000	0.000	0.000
367	A	424	PRO	0	-0.036	-0.017	34.429	-0.121	-0.121	0.000	0.000	0.000	0.000
368	A	425	THR	0	-0.032	-0.034	35.477	0.009	0.009	0.000	0.000	0.000	0.000
369	A	426	LYS	1	0.797	0.890	36.635	7.897	7.897	0.000	0.000	0.000	0.000
370	A	427	PRO	-1	-0.919	-0.936	36.340	-8.303	-8.303	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:SER)