FMO DATABASE

FMODB ID: MZ63Z

Calculation Name: 6NSF-A-Xray547

Preferred Name:

Target Type:

Ligand Name: n-acetyl-alpha-neuraminic acid | 2-acetamido-2-deoxy-beta-d-glucopyranose | beta-d-mannopyranose | alpha-d-mannopyranose | beta-l-fucopyranose

Ligand 3-letter code: SIA | NAG | BMA | MAN | FUL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6NSF

Chain ID: A

ChEMBL ID:

UniProt ID: A8W8K8

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	313
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4183784.794478
FMO2-HF: Nuclear repulsion	4059473.488324
FMO2-HF: Total energy	-124311.306155
FMO2-MP2: Total energy	-124671.613117

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:9:PRO)

Summations of interaction energy for fragment #1(A:9:PRO)

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.
13.762	16.214	0.036	-1.235	-1.253	-0.004

Interaction energy analysis for fragmet #1(A:9:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.916

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	11	ALA	0	0.029	0.009	3.235	-2.414	0.038	0.036	-1.235	-1.253	-0.004
4	A	12	THR	0	-0.020	-0.021	5.997	0.398	0.398	0.000	0.000	0.000	0.000
5	A	13	LEU	0	0.016	0.015	9.512	0.628	0.628	0.000	0.000	0.000	0.000
6	A	14	CYS	0	-0.006	0.002	12.926	0.068	0.068	0.000	0.000	0.000	0.000
7	A	15	LEU	0	0.015	0.011	15.930	0.511	0.511	0.000	0.000	0.000	0.000
8	A	16	GLY	0	0.023	0.007	19.409	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	17	HIS	0	-0.084	-0.043	22.370	0.107	0.107	0.000	0.000	0.000	0.000
10	A	18	HIS	0	0.030	0.008	25.510	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	19	ALA	0	0.073	0.047	27.778	0.144	0.144	0.000	0.000	0.000	0.000
12	A	20	VAL	0	-0.028	-0.017	29.824	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	21	PRO	0	0.022	0.021	32.564	0.001	0.001	0.000	0.000	0.000	0.000
14	A	22	ASN	0	-0.030	-0.023	34.332	0.013	0.013	0.000	0.000	0.000	0.000
15	A	23	GLY	0	0.055	0.039	37.000	0.110	0.110	0.000	0.000	0.000	0.000
16	A	24	THR	0	-0.072	-0.041	37.839	0.304	0.304	0.000	0.000	0.000	0.000
17	A	25	ILE	0	-0.003	0.009	40.734	-0.117	-0.117	0.000	0.000	0.000	0.000
18	A	26	VAL	0	-0.017	-0.012	41.308	0.184	0.184	0.000	0.000	0.000	0.000
19	A	27	LYS	1	0.828	0.914	43.821	6.549	6.549	0.000	0.000	0.000	0.000
20	A	28	THR	0	-0.049	-0.035	41.352	-0.087	-0.087	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.006	-0.009	44.765	0.103	0.103	0.000	0.000	0.000	0.000
22	A	30	THR	0	0.003	0.002	41.068	0.110	0.110	0.000	0.000	0.000	0.000
23	A	31	ASN	0	0.022	0.016	40.544	0.065	0.065	0.000	0.000	0.000	0.000
24	A	32	ASP	-1	-0.838	-0.920	43.716	-6.724	-6.724	0.000	0.000	0.000	0.000
25	A	33	GLN	0	0.003	0.002	43.624	0.151	0.151	0.000	0.000	0.000	0.000
26	A	34	ILE	0	-0.009	0.003	36.914	-0.188	-0.188	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.812	-0.892	36.478	-8.544	-8.544	0.000	0.000	0.000	0.000
28	A	36	VAL	0	-0.030	-0.019	36.591	-0.243	-0.243	0.000	0.000	0.000	0.000
29	A	37	THR	0	-0.026	-0.024	32.339	0.249	0.249	0.000	0.000	0.000	0.000
30	A	38	ASN	0	0.025	0.015	35.742	0.200	0.200	0.000	0.000	0.000	0.000
31	A	39	ALA	0	0.033	0.017	39.000	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	40	THR	0	0.001	0.018	42.576	0.124	0.124	0.000	0.000	0.000	0.000
33	A	41	GLU	-1	-0.766	-0.855	45.856	-6.274	-6.274	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.002	-0.005	49.043	0.060	0.060	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.045	-0.028	51.972	0.122	0.122	0.000	0.000	0.000	0.000
36	A	44	GLN	0	-0.009	-0.009	54.892	-0.149	-0.149	0.000	0.000	0.000	0.000
37	A	45	SER	0	0.036	0.001	56.019	0.102	0.102	0.000	0.000	0.000	0.000
38	A	46	SER	0	-0.007	-0.004	57.447	0.053	0.053	0.000	0.000	0.000	0.000
39	A	47	SER	0	-0.022	-0.029	60.188	0.010	0.010	0.000	0.000	0.000	0.000
40	A	48	THR	0	-0.019	-0.033	62.077	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	49	GLY	0	0.003	0.016	64.083	0.036	0.036	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.862	-0.910	66.359	-4.699	-4.699	0.000	0.000	0.000	0.000
43	A	51	ILE	0	-0.039	-0.025	68.276	-0.072	-0.072	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.058	-0.021	65.666	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	53	ASP	-1	-0.842	-0.927	69.459	-4.444	-4.444	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.047	-0.002	68.537	0.044	0.044	0.000	0.000	0.000	0.000
47	A	55	PRO	0	0.000	-0.012	66.558	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	56	HIS	1	0.825	0.914	67.423	4.712	4.712	0.000	0.000	0.000	0.000
49	A	57	GLN	0	0.044	0.016	72.100	0.028	0.028	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.041	0.020	72.412	0.040	0.040	0.000	0.000	0.000	0.000
51	A	59	LEU	0	-0.075	-0.033	76.450	0.052	0.052	0.000	0.000	0.000	0.000
52	A	60	ASP	-1	-0.758	-0.854	79.037	-4.049	-4.049	0.000	0.000	0.000	0.000
53	A	61	GLY	0	0.020	0.002	80.434	0.046	0.046	0.000	0.000	0.000	0.000
54	A	62	GLU	-1	-0.954	-0.988	82.528	-3.783	-3.783	0.000	0.000	0.000	0.000
55	A	63	ASN	0	0.038	0.012	83.972	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	64	CYS	0	-0.078	-0.020	86.814	0.010	0.010	0.000	0.000	0.000	0.000
57	A	65	THR	0	0.004	-0.014	85.930	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	66	LEU	0	0.005	-0.001	83.773	0.031	0.031	0.000	0.000	0.000	0.000
59	A	67	ILE	0	-0.014	-0.006	86.698	0.029	0.029	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.728	-0.810	90.119	-3.507	-3.507	0.000	0.000	0.000	0.000
61	A	69	ALA	0	-0.002	-0.004	88.551	0.042	0.042	0.000	0.000	0.000	0.000
62	A	70	LEU	0	-0.046	-0.009	90.156	0.024	0.024	0.000	0.000	0.000	0.000
63	A	71	LEU	0	-0.021	-0.011	91.746	0.040	0.040	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.045	0.022	94.092	0.042	0.042	0.000	0.000	0.000	0.000
65	A	73	ASP	-1	-0.769	-0.905	93.835	-3.362	-3.362	0.000	0.000	0.000	0.000
66	A	74	PRO	0	0.001	-0.017	95.018	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	75	GLN	0	-0.013	0.006	91.593	0.003	0.003	0.000	0.000	0.000	0.000
68	A	77	ASP	-1	-0.774	-0.862	91.609	-3.365	-3.365	0.000	0.000	0.000	0.000
69	A	78	GLY	0	-0.013	-0.007	90.105	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	79	PHE	0	-0.001	-0.010	84.418	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	80	GLN	0	-0.017	-0.001	88.667	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	81	ASN	0	-0.022	-0.024	89.763	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	82	LYS	1	0.937	0.999	83.616	3.792	3.792	0.000	0.000	0.000	0.000
74	A	83	LYS	1	0.923	0.955	81.884	3.831	3.831	0.000	0.000	0.000	0.000
75	A	84	TRP	0	-0.038	-0.013	78.955	0.014	0.014	0.000	0.000	0.000	0.000
76	A	85	ASP	-1	-0.830	-0.879	74.070	-4.320	-4.320	0.000	0.000	0.000	0.000
77	A	86	LEU	0	-0.044	-0.037	72.734	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	87	PHE	0	0.049	0.027	76.484	0.014	0.014	0.000	0.000	0.000	0.000
79	A	88	VAL	0	0.009	-0.006	75.817	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	89	GLU	-1	-0.793	-0.883	78.739	-3.846	-3.846	0.000	0.000	0.000	0.000
81	A	90	ARG	1	0.774	0.842	75.925	4.105	4.105	0.000	0.000	0.000	0.000
82	A	91	SER	0	-0.067	-0.079	80.053	0.065	0.065	0.000	0.000	0.000	0.000
83	A	92	LYS	1	0.861	0.942	82.284	3.899	3.899	0.000	0.000	0.000	0.000
84	A	93	ALA	0	-0.033	-0.005	84.778	0.047	0.047	0.000	0.000	0.000	0.000
85	A	94	TYR	0	-0.049	-0.029	86.703	0.014	0.014	0.000	0.000	0.000	0.000
86	A	95	SER	0	-0.039	-0.035	90.464	0.008	0.008	0.000	0.000	0.000	0.000
87	A	96	ASN	0	-0.069	-0.064	93.524	0.026	0.026	0.000	0.000	0.000	0.000
88	A	97	CYS	0	-0.045	0.045	96.385	0.003	0.003	0.000	0.000	0.000	0.000
89	A	98	TYR	0	0.030	-0.020	98.921	0.007	0.007	0.000	0.000	0.000	0.000
90	A	99	PRO	0	-0.063	-0.020	98.817	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	100	TYR	0	-0.052	-0.061	92.760	0.033	0.033	0.000	0.000	0.000	0.000
92	A	101	ASP	-1	-0.848	-0.890	95.787	-3.320	-3.320	0.000	0.000	0.000	0.000
93	A	102	VAL	0	0.037	-0.002	92.842	0.018	0.018	0.000	0.000	0.000	0.000
94	A	103	PRO	0	-0.015	-0.002	93.360	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	104	ASP	-1	-0.781	-0.868	88.833	-3.677	-3.677	0.000	0.000	0.000	0.000
96	A	105	TYR	0	0.035	0.008	86.824	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	106	ALA	0	-0.033	-0.011	84.992	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	107	SER	0	-0.007	-0.038	85.466	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	108	LEU	0	-0.020	0.005	86.856	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	109	ARG	1	0.871	0.901	80.310	3.928	3.928	0.000	0.000	0.000	0.000
101	A	110	SER	0	-0.041	-0.011	82.252	-0.050	-0.050	0.000	0.000	0.000	0.000
102	A	111	LEU	0	-0.010	-0.005	83.053	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	112	VAL	0	0.024	0.001	85.172	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	113	ALA	0	-0.017	-0.007	80.793	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	114	SER	0	0.001	0.002	80.178	-0.049	-0.049	0.000	0.000	0.000	0.000
106	A	115	SER	0	-0.010	0.001	81.229	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	116	GLY	0	0.041	0.015	81.440	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	117	THR	0	-0.087	-0.071	82.161	0.005	0.005	0.000	0.000	0.000	0.000
109	A	118	LEU	0	0.036	0.028	85.476	0.025	0.025	0.000	0.000	0.000	0.000
110	A	119	GLU	-1	-0.839	-0.877	87.000	-3.670	-3.670	0.000	0.000	0.000	0.000
111	A	120	PHE	0	-0.008	0.004	90.427	0.009	0.009	0.000	0.000	0.000	0.000
112	A	121	ASN	0	-0.060	-0.034	94.148	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	122	ASN	0	0.031	0.009	96.945	0.010	0.010	0.000	0.000	0.000	0.000
114	A	123	GLU	-1	-0.717	-0.851	100.530	-3.234	-3.234	0.000	0.000	0.000	0.000
115	A	124	SER	0	-0.009	-0.003	103.280	0.018	0.018	0.000	0.000	0.000	0.000
116	A	125	PHE	0	0.021	0.007	102.784	0.019	0.019	0.000	0.000	0.000	0.000
117	A	126	ASN	0	0.017	0.015	108.151	0.019	0.019	0.000	0.000	0.000	0.000
118	A	127	TRP	0	0.020	-0.002	106.470	0.020	0.020	0.000	0.000	0.000	0.000
119	A	128	THR	0	0.017	-0.004	112.615	0.017	0.017	0.000	0.000	0.000	0.000
120	A	129	GLY	0	-0.017	-0.017	116.465	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	130	VAL	0	-0.018	-0.009	113.174	0.008	0.008	0.000	0.000	0.000	0.000
122	A	131	THR	0	-0.060	-0.037	114.521	0.006	0.006	0.000	0.000	0.000	0.000
123	A	132	GLN	0	0.007	0.008	110.110	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	133	ASN	0	0.020	0.007	107.845	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	134	GLY	0	0.059	0.051	109.149	0.011	0.011	0.000	0.000	0.000	0.000
126	A	135	THR	0	-0.068	-0.034	106.642	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	136	SER	0	0.016	-0.005	105.250	0.024	0.024	0.000	0.000	0.000	0.000
128	A	137	SER	0	0.031	0.015	105.764	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	138	ALA	0	-0.032	-0.013	102.633	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	140	ILE	0	0.010	0.024	101.695	0.018	0.018	0.000	0.000	0.000	0.000
131	A	141	ARG	1	0.759	0.833	97.581	3.237	3.237	0.000	0.000	0.000	0.000
132	A	142	ARG	1	0.948	0.962	99.992	3.226	3.226	0.000	0.000	0.000	0.000
133	A	143	SER	0	0.026	0.006	102.149	0.016	0.016	0.000	0.000	0.000	0.000
134	A	144	ASN	0	0.013	0.020	104.678	0.060	0.060	0.000	0.000	0.000	0.000
135	A	145	ASN	0	0.046	0.023	105.074	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	146	SER	0	-0.002	0.001	102.683	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	147	PHE	0	0.075	0.002	102.852	0.011	0.011	0.000	0.000	0.000	0.000
138	A	148	PHE	0	0.024	0.019	96.294	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	149	SER	0	-0.013	-0.005	96.991	0.019	0.019	0.000	0.000	0.000	0.000
140	A	150	ARG	1	0.865	0.946	93.900	3.414	3.414	0.000	0.000	0.000	0.000
141	A	151	LEU	0	-0.017	0.002	98.757	0.009	0.009	0.000	0.000	0.000	0.000
142	A	152	ASN	0	-0.021	-0.029	101.644	0.024	0.024	0.000	0.000	0.000	0.000
143	A	153	TRP	0	-0.014	-0.003	105.475	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	154	LEU	0	-0.013	0.003	107.557	0.024	0.024	0.000	0.000	0.000	0.000
145	A	155	THR	0	-0.007	-0.011	110.841	0.004	0.004	0.000	0.000	0.000	0.000
146	A	156	HIS	0	0.057	0.031	114.149	0.014	0.014	0.000	0.000	0.000	0.000
147	A	157	LEU	0	0.026	0.031	117.928	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	158	LYS	1	0.914	0.947	120.167	2.621	2.621	0.000	0.000	0.000	0.000
149	A	159	PHE	0	0.026	0.010	122.247	0.022	0.022	0.000	0.000	0.000	0.000
150	A	160	LYS	1	0.955	0.980	122.259	2.574	2.574	0.000	0.000	0.000	0.000
151	A	161	TYR	0	0.048	0.028	112.418	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	162	PRO	0	-0.028	0.006	118.543	0.006	0.006	0.000	0.000	0.000	0.000
153	A	163	ALA	0	0.006	-0.011	116.395	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	164	LEU	0	-0.010	0.014	111.672	0.002	0.002	0.000	0.000	0.000	0.000
155	A	165	ASN	0	0.016	-0.012	112.178	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	166	VAL	0	-0.013	0.013	108.874	0.014	0.014	0.000	0.000	0.000	0.000
157	A	167	THR	0	0.006	-0.006	107.461	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	168	MET	0	0.005	0.011	102.872	0.014	0.014	0.000	0.000	0.000	0.000
159	A	169	PRO	0	0.010	0.017	102.953	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	170	ASN	0	-0.013	-0.022	94.883	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	171	ASN	0	0.033	0.016	99.166	0.004	0.004	0.000	0.000	0.000	0.000
162	A	172	GLU	-1	-0.869	-0.936	94.469	-3.345	-3.345	0.000	0.000	0.000	0.000
163	A	173	LYS	1	0.861	0.916	90.434	3.416	3.416	0.000	0.000	0.000	0.000
164	A	174	PHE	0	0.028	0.014	89.512	-0.044	-0.044	0.000	0.000	0.000	0.000
165	A	175	ASP	-1	-0.835	-0.923	90.079	-3.542	-3.542	0.000	0.000	0.000	0.000
166	A	176	LYS	1	0.757	0.890	91.788	3.261	3.261	0.000	0.000	0.000	0.000
167	A	177	LEU	0	0.016	0.008	90.324	0.013	0.013	0.000	0.000	0.000	0.000
168	A	178	TYR	0	-0.024	-0.052	93.852	0.006	0.006	0.000	0.000	0.000	0.000
169	A	179	ILE	0	-0.001	-0.010	93.133	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	180	TRP	0	-0.015	-0.026	97.273	0.043	0.043	0.000	0.000	0.000	0.000
171	A	181	GLY	0	0.063	0.018	99.592	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	182	VAL	0	-0.031	-0.007	102.001	0.033	0.033	0.000	0.000	0.000	0.000
173	A	183	HIS	0	0.015	0.016	104.286	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	184	HIS	0	0.045	0.015	102.912	0.060	0.060	0.000	0.000	0.000	0.000
175	A	185	PRO	0	0.010	0.006	107.426	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	186	VAL	0	0.026	0.001	109.159	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	187	THR	0	0.006	-0.003	110.917	0.008	0.008	0.000	0.000	0.000	0.000
178	A	188	ASP	-1	-0.807	-0.927	114.517	-2.769	-2.769	0.000	0.000	0.000	0.000
179	A	189	ASN	0	-0.029	-0.005	115.711	0.029	0.029	0.000	0.000	0.000	0.000
180	A	190	ASP	-1	-0.928	-0.965	112.314	-2.898	-2.898	0.000	0.000	0.000	0.000
181	A	191	GLN	0	-0.023	-0.022	113.655	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	192	ILE	0	-0.014	-0.025	115.791	0.006	0.006	0.000	0.000	0.000	0.000
183	A	193	PHE	0	0.015	0.019	115.980	0.013	0.013	0.000	0.000	0.000	0.000
184	A	194	PRO	0	0.000	0.010	113.393	0.011	0.011	0.000	0.000	0.000	0.000
185	A	195	TYR	0	0.015	-0.019	110.327	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	196	ALA	0	-0.049	-0.005	116.783	0.011	0.011	0.000	0.000	0.000	0.000
187	A	197	GLN	0	-0.028	-0.004	117.743	0.042	0.042	0.000	0.000	0.000	0.000
188	A	198	ALA	0	0.070	0.024	118.611	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	199	SER	0	-0.044	-0.016	116.082	-0.031	-0.031	0.000	0.000	0.000	0.000
190	A	200	GLY	0	0.089	0.051	114.178	0.018	0.018	0.000	0.000	0.000	0.000
191	A	201	ARG	1	0.910	0.956	110.752	2.907	2.907	0.000	0.000	0.000	0.000
192	A	202	ILE	0	0.043	0.030	105.660	0.011	0.011	0.000	0.000	0.000	0.000
193	A	203	THR	0	-0.037	-0.027	106.462	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	204	VAL	0	0.004	0.025	101.917	0.021	0.021	0.000	0.000	0.000	0.000
195	A	205	SER	0	0.007	-0.006	102.966	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	206	THR	0	-0.009	0.001	99.421	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	207	LYS	1	0.883	0.930	101.591	3.188	3.188	0.000	0.000	0.000	0.000
198	A	208	ARG	1	0.900	0.962	94.530	3.414	3.414	0.000	0.000	0.000	0.000
199	A	209	SER	0	-0.049	-0.026	98.455	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	210	GLN	0	0.039	0.004	100.479	0.051	0.051	0.000	0.000	0.000	0.000
201	A	211	GLN	0	-0.011	0.017	97.795	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	212	THR	0	-0.011	-0.004	102.532	0.025	0.025	0.000	0.000	0.000	0.000
203	A	213	VAL	0	-0.009	-0.005	102.765	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	214	ILE	0	0.010	0.001	105.782	0.035	0.035	0.000	0.000	0.000	0.000
205	A	215	PRO	0	-0.018	0.004	107.187	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	216	ASN	0	-0.047	-0.025	106.756	0.024	0.024	0.000	0.000	0.000	0.000
207	A	217	ILE	0	0.035	0.023	108.711	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	218	GLY	0	0.025	0.014	109.759	0.003	0.003	0.000	0.000	0.000	0.000
209	A	219	SER	0	-0.057	-0.017	108.517	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	220	ARG	1	0.851	0.916	102.970	3.075	3.075	0.000	0.000	0.000	0.000
211	A	221	PRO	0	0.047	0.011	101.112	0.019	0.019	0.000	0.000	0.000	0.000
212	A	222	ARG	1	0.904	0.961	102.431	2.999	2.999	0.000	0.000	0.000	0.000
213	A	223	VAL	0	0.020	0.018	97.727	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	224	ARG	1	0.916	0.948	95.837	3.371	3.371	0.000	0.000	0.000	0.000
215	A	225	ASN	0	0.039	0.015	100.869	0.023	0.023	0.000	0.000	0.000	0.000
216	A	226	ILE	0	0.032	0.023	103.569	0.041	0.041	0.000	0.000	0.000	0.000
217	A	227	PRO	0	0.007	0.009	103.900	-0.032	-0.032	0.000	0.000	0.000	0.000
218	A	228	SER	0	0.061	0.059	106.135	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	229	ARG	1	0.832	0.901	99.869	3.183	3.183	0.000	0.000	0.000	0.000
220	A	230	ILE	0	0.015	0.009	100.931	0.034	0.034	0.000	0.000	0.000	0.000
221	A	231	SER	0	-0.026	-0.009	99.577	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	232	ILE	0	-0.039	-0.026	95.783	0.029	0.029	0.000	0.000	0.000	0.000
223	A	233	TYR	0	0.007	-0.009	96.870	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	234	TRP	0	0.019	0.004	90.897	0.008	0.008	0.000	0.000	0.000	0.000
225	A	235	THR	0	0.014	0.009	96.241	0.013	0.013	0.000	0.000	0.000	0.000
226	A	236	ILE	0	-0.011	-0.003	90.473	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	237	VAL	0	-0.001	0.013	94.724	0.012	0.012	0.000	0.000	0.000	0.000
228	A	238	LYS	1	0.987	1.006	90.637	3.550	3.550	0.000	0.000	0.000	0.000
229	A	239	PRO	0	0.021	0.006	92.734	0.043	0.043	0.000	0.000	0.000	0.000
230	A	240	GLY	0	0.018	0.025	95.925	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	241	ASP	-1	-0.823	-0.900	98.424	-3.222	-3.222	0.000	0.000	0.000	0.000
232	A	242	ILE	0	-0.047	-0.052	100.074	0.003	0.003	0.000	0.000	0.000	0.000
233	A	243	LEU	0	0.000	0.014	100.371	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	244	LEU	0	-0.021	-0.006	103.067	0.031	0.031	0.000	0.000	0.000	0.000
235	A	245	ILE	0	-0.011	-0.005	104.074	-0.024	-0.024	0.000	0.000	0.000	0.000
236	A	246	ASN	0	-0.024	-0.013	107.483	0.033	0.033	0.000	0.000	0.000	0.000
237	A	247	SER	0	-0.001	-0.013	109.688	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	248	THR	0	0.012	-0.002	111.746	0.015	0.015	0.000	0.000	0.000	0.000
239	A	249	GLY	0	0.053	0.024	112.786	0.028	0.028	0.000	0.000	0.000	0.000
240	A	250	ASN	0	-0.059	-0.027	109.338	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	251	LEU	0	0.021	0.024	105.875	-0.036	-0.036	0.000	0.000	0.000	0.000
242	A	252	ILE	0	-0.027	-0.005	102.612	0.011	0.011	0.000	0.000	0.000	0.000
243	A	253	ALA	0	0.053	0.024	103.560	-0.031	-0.031	0.000	0.000	0.000	0.000
244	A	254	PRO	0	0.012	0.019	100.563	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	255	ARG	1	0.809	0.889	101.030	3.156	3.156	0.000	0.000	0.000	0.000
246	A	256	GLY	0	0.013	0.009	99.884	0.013	0.013	0.000	0.000	0.000	0.000
247	A	257	TYR	0	-0.049	-0.009	94.411	0.000	0.000	0.000	0.000	0.000	0.000
248	A	258	PHE	0	0.034	0.003	91.203	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	259	LYS	1	0.835	0.935	88.910	3.562	3.562	0.000	0.000	0.000	0.000
250	A	260	ILE	0	0.010	0.017	86.887	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	261	ARG	1	0.782	0.857	83.685	3.796	3.796	0.000	0.000	0.000	0.000
252	A	262	SER	0	0.029	0.011	80.910	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	263	GLY	0	0.025	0.000	78.010	0.002	0.002	0.000	0.000	0.000	0.000
254	A	264	LYS	1	0.952	0.974	70.953	4.482	4.482	0.000	0.000	0.000	0.000
255	A	265	SER	0	-0.001	0.032	74.998	-0.055	-0.055	0.000	0.000	0.000	0.000
256	A	266	SER	0	0.004	0.002	75.413	0.022	0.022	0.000	0.000	0.000	0.000
257	A	267	ILE	0	-0.037	-0.017	77.577	0.034	0.034	0.000	0.000	0.000	0.000
258	A	268	MET	0	-0.041	0.003	70.939	-0.032	-0.032	0.000	0.000	0.000	0.000
259	A	269	ARG	1	0.904	0.956	76.349	4.055	4.055	0.000	0.000	0.000	0.000
260	A	270	SER	0	0.009	-0.026	73.103	-0.061	-0.061	0.000	0.000	0.000	0.000
261	A	271	ASP	-1	-0.772	-0.837	75.457	-4.040	-4.040	0.000	0.000	0.000	0.000
262	A	272	ALA	0	0.010	0.027	71.467	0.004	0.004	0.000	0.000	0.000	0.000
263	A	273	PRO	0	0.030	0.022	71.820	0.058	0.058	0.000	0.000	0.000	0.000
264	A	274	ILE	0	-0.006	-0.010	72.584	-0.055	-0.055	0.000	0.000	0.000	0.000
265	A	275	GLY	0	0.057	0.039	70.000	0.024	0.024	0.000	0.000	0.000	0.000
266	A	276	LYS	1	0.898	0.956	70.377	4.484	4.484	0.000	0.000	0.000	0.000
267	A	278	ASN	0	-0.004	-0.019	64.593	0.050	0.050	0.000	0.000	0.000	0.000
268	A	279	SER	0	0.017	0.003	63.445	-0.104	-0.104	0.000	0.000	0.000	0.000
269	A	280	GLU	-1	-0.856	-0.937	62.900	-4.807	-4.807	0.000	0.000	0.000	0.000
270	A	281	CYS	0	-0.109	-0.020	62.607	0.001	0.001	0.000	0.000	0.000	0.000
271	A	282	ILE	0	0.047	0.011	65.240	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	283	THR	0	0.011	-0.017	65.578	0.003	0.003	0.000	0.000	0.000	0.000
273	A	284	PRO	0	0.010	-0.017	68.726	0.023	0.023	0.000	0.000	0.000	0.000
274	A	285	ASN	0	0.023	0.034	66.961	0.097	0.097	0.000	0.000	0.000	0.000
275	A	286	GLY	0	0.070	0.053	67.948	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	287	SER	0	-0.012	-0.006	65.250	0.003	0.003	0.000	0.000	0.000	0.000
277	A	288	ILE	0	-0.028	-0.001	61.136	-0.041	-0.041	0.000	0.000	0.000	0.000
278	A	289	PRO	0	0.020	0.021	57.312	0.052	0.052	0.000	0.000	0.000	0.000
279	A	290	ASN	0	-0.046	-0.056	58.679	-0.046	-0.046	0.000	0.000	0.000	0.000
280	A	291	ASP	-1	-0.816	-0.881	52.995	-5.942	-5.942	0.000	0.000	0.000	0.000
281	A	292	LYS	1	0.807	0.903	51.987	5.880	5.880	0.000	0.000	0.000	0.000
282	A	293	PRO	0	0.014	0.012	52.818	0.115	0.115	0.000	0.000	0.000	0.000
283	A	294	PHE	0	-0.020	-0.023	53.387	0.132	0.132	0.000	0.000	0.000	0.000
284	A	295	GLN	0	0.023	0.008	57.265	-0.044	-0.044	0.000	0.000	0.000	0.000
285	A	296	ASN	0	-0.026	-0.013	59.490	0.023	0.023	0.000	0.000	0.000	0.000
286	A	297	VAL	0	0.017	0.036	61.312	0.055	0.055	0.000	0.000	0.000	0.000
287	A	298	ASN	0	-0.017	-0.027	63.666	0.113	0.113	0.000	0.000	0.000	0.000
288	A	299	ARG	1	0.953	0.987	66.014	4.617	4.617	0.000	0.000	0.000	0.000
289	A	300	ILE	0	-0.058	-0.022	67.843	0.019	0.019	0.000	0.000	0.000	0.000
290	A	301	THR	0	-0.006	-0.017	65.582	-0.040	-0.040	0.000	0.000	0.000	0.000
291	A	302	TYR	0	-0.016	-0.036	68.595	0.056	0.056	0.000	0.000	0.000	0.000
292	A	303	GLY	0	0.067	0.043	67.801	-0.039	-0.039	0.000	0.000	0.000	0.000
293	A	304	ALA	0	-0.019	-0.005	62.998	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	306	PRO	0	0.049	0.038	58.405	0.004	0.004	0.000	0.000	0.000	0.000
295	A	307	ARG	1	0.934	0.957	59.893	5.276	5.276	0.000	0.000	0.000	0.000
296	A	308	TYR	0	-0.027	-0.005	60.571	-0.036	-0.036	0.000	0.000	0.000	0.000
297	A	309	VAL	0	-0.038	-0.007	57.491	0.003	0.003	0.000	0.000	0.000	0.000
298	A	310	LYS	1	0.958	0.962	60.582	5.054	5.054	0.000	0.000	0.000	0.000
299	A	311	GLN	0	0.028	0.016	55.371	0.113	0.113	0.000	0.000	0.000	0.000
300	A	312	ASN	0	0.060	0.013	56.130	0.087	0.087	0.000	0.000	0.000	0.000
301	A	313	THR	0	-0.073	-0.060	50.944	-0.041	-0.041	0.000	0.000	0.000	0.000
302	A	314	LEU	0	-0.069	-0.048	51.056	0.041	0.041	0.000	0.000	0.000	0.000
303	A	315	LYS	1	0.945	0.992	45.610	6.859	6.859	0.000	0.000	0.000	0.000
304	A	316	LEU	0	0.026	0.023	44.729	-0.051	-0.051	0.000	0.000	0.000	0.000
305	A	317	ALA	0	0.020	0.007	40.069	-0.041	-0.041	0.000	0.000	0.000	0.000
306	A	318	THR	0	-0.046	-0.048	40.484	0.106	0.106	0.000	0.000	0.000	0.000
307	A	319	GLY	0	0.014	0.012	36.314	-0.097	-0.097	0.000	0.000	0.000	0.000
308	A	320	MET	0	-0.005	0.020	29.709	0.055	0.055	0.000	0.000	0.000	0.000
309	A	321	ARG	1	0.957	0.975	33.073	9.361	9.361	0.000	0.000	0.000	0.000
310	A	322	ASN	0	-0.004	-0.033	32.481	-0.560	-0.560	0.000	0.000	0.000	0.000
311	A	323	VAL	0	-0.065	-0.044	28.278	0.202	0.202	0.000	0.000	0.000	0.000
312	A	324	PRO	0	-0.028	-0.015	28.755	-0.292	-0.292	0.000	0.000	0.000	0.000
313	A	325	GLU	-2	-1.886	-1.919	23.807	-24.121	-24.121	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:PRO)