FMO DATABASE

FMODB ID: ZZMRN

Calculation Name: 6CVB-B-Other547

Preferred Name:

Target Type:

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

Ligand 3-letter code: SIA | NAG | GAL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6CVB

Chain ID: B

ChEMBL ID:

UniProt ID: E9RIT6

Base Structure: ElectronMicroscopy

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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2717406.789826
FMO2-HF: Nuclear repulsion	2619098.808671
FMO2-HF: Total energy	-98307.981155
FMO2-MP2: Total energy	-98583.584424

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-79.03	-78.21	-0.005	-0.269	-0.547	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / q_NPA : 0.917

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PRO	0	0.000	0.015	3.843	0.792	1.612	-0.005	-0.269	-0.547	-0.001
4	A	4	THR	0	-0.005	-0.013	6.399	4.667	4.667	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.001	0.001	8.793	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.008	0.011	12.110	0.212	0.212	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.033	0.017	14.803	0.535	0.535	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.017	-0.013	18.177	0.088	0.088	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.049	0.033	21.708	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.054	-0.029	16.127	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.007	-0.008	18.901	0.266	0.266	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.035	0.000	20.002	0.697	0.697	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.025	0.008	23.358	-0.211	-0.211	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.010	0.000	25.911	0.356	0.356	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.014	-0.017	28.172	-0.149	-0.149	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.032	-0.020	29.962	0.214	0.214	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.898	-0.929	24.650	-12.223	-12.223	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.925	-0.957	25.821	-11.012	-11.012	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.076	-0.052	21.423	-0.970	-0.970	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.023	-0.004	20.055	0.330	0.330	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.018	0.000	21.562	-0.334	-0.334	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.013	-0.013	21.181	0.029	0.029	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.003	-0.009	22.657	0.454	0.454	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.026	0.018	25.693	-0.142	-0.142	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.010	0.002	27.824	0.183	0.183	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.010	0.005	25.381	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.060	-0.050	27.395	0.163	0.163	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.028	0.031	29.525	0.343	0.343	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.024	-0.014	32.071	-0.192	-0.192	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.011	0.002	33.590	0.219	0.219	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.008	-0.005	36.741	0.029	0.029	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.020	-0.012	40.028	-0.062	-0.062	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.923	-0.950	38.101	-7.968	-7.968	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.042	-0.012	42.152	0.145	0.145	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.001	-0.005	45.738	-0.153	-0.153	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.016	0.002	46.065	0.121	0.121	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.048	-0.032	49.059	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.035	0.015	50.902	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.011	-0.004	43.092	-0.173	-0.173	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.013	0.021	45.258	0.018	0.018	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.831	0.914	42.171	6.860	6.860	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.005	-0.009	41.937	-0.169	-0.169	0.000	0.000	0.000	0.000
43	A	43	MET	0	0.068	0.037	43.515	0.131	0.131	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.017	0.000	46.031	0.147	0.147	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.788	-0.903	46.944	-6.716	-6.716	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.015	-0.010	48.932	0.132	0.132	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.017	0.007	49.960	0.129	0.129	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.023	-0.013	51.230	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.055	-0.015	54.133	0.109	0.109	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.908	-0.951	56.495	-5.102	-5.102	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.009	-0.015	58.377	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.014	-0.013	60.564	0.047	0.047	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.007	0.024	62.281	-0.072	-0.072	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.871	-0.922	63.320	-4.957	-4.957	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.023	-0.038	65.095	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.009	0.023	67.696	0.050	0.050	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.011	0.005	64.365	0.067	0.067	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.030	-0.025	67.579	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.899	-0.951	70.348	-4.521	-4.521	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.103	-0.061	72.231	0.071	0.071	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.055	0.051	71.509	0.027	0.027	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.008	-0.012	70.631	-0.097	-0.097	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.010	-0.015	67.238	0.012	0.012	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.015	-0.004	67.826	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.893	-0.945	69.254	-4.324	-4.324	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.782	0.890	65.648	4.827	4.827	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.043	-0.019	63.993	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.844	0.917	67.740	4.314	4.314	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.002	0.001	71.178	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.823	-0.877	73.531	-4.217	-4.217	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.002	-0.009	76.906	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.043	0.001	79.511	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.029	0.001	83.336	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.028	-0.014	82.338	0.013	0.013	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.005	-0.011	86.822	0.026	0.026	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.946	-0.949	86.975	-3.615	-3.615	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.001	-0.013	86.580	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.870	-0.943	82.848	-3.851	-3.851	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.010	0.000	81.549	-0.072	-0.072	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.025	-0.012	74.123	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.037	-0.026	76.291	0.035	0.035	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.050	0.012	69.727	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.039	-0.043	69.802	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.036	0.016	63.962	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.022	-0.006	62.459	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.036	-0.006	60.881	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.854	-0.933	55.039	-5.951	-5.951	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.032	0.011	52.818	0.014	0.014	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.021	-0.014	49.111	-0.093	-0.093	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.082	-0.022	53.342	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.831	-0.909	56.172	-5.400	-5.400	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.002	0.001	58.541	0.050	0.050	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.022	-0.010	60.997	-0.074	-0.074	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.033	0.019	58.854	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.802	0.907	55.346	5.543	5.543	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.043	-0.020	55.930	-0.191	-0.191	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.029	0.005	56.438	0.049	0.049	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.023	0.000	53.742	-0.119	-0.119	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.019	0.012	52.725	-0.144	-0.144	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.028	0.034	52.633	-0.129	-0.129	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.007	-0.021	51.769	-0.054	-0.054	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.014	0.001	47.459	-0.163	-0.163	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.010	-0.037	47.773	-0.191	-0.191	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.791	0.887	48.381	5.934	5.934	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.001	0.013	43.977	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.024	-0.010	41.450	-0.239	-0.239	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.006	0.015	43.739	0.174	0.174	0.000	0.000	0.000	0.000
108	A	108	HIS	0	-0.026	-0.018	43.855	0.094	0.094	0.000	0.000	0.000	0.000
109	A	109	TRP	0	0.036	0.011	46.822	-0.092	-0.092	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.001	-0.027	49.329	0.073	0.073	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.079	0.054	51.140	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.063	-0.074	53.557	0.093	0.093	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.015	-0.001	55.654	-0.080	-0.080	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.883	-0.941	58.561	-5.112	-5.112	0.000	0.000	0.000	0.000
115	A	115	MET	0	0.031	0.024	61.397	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.040	0.029	64.210	0.117	0.117	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.018	-0.013	66.255	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.023	0.002	69.427	0.037	0.037	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.004	-0.011	71.524	0.014	0.014	0.000	0.000	0.000	0.000
120	A	120	CYS	0	-0.071	-0.030	73.737	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.050	0.022	76.479	0.028	0.028	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.032	-0.037	80.212	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.010	-0.012	81.788	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.040	-0.017	83.411	0.037	0.037	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.022	0.002	82.851	0.038	0.038	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.024	-0.015	83.157	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.095	0.026	83.150	0.021	0.021	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.867	0.944	80.492	3.859	3.859	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.039	0.030	75.821	0.027	0.027	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.057	-0.031	74.908	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.011	0.020	70.473	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	CYS	0	-0.002	-0.010	70.959	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.011	-0.010	61.925	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.015	-0.013	67.436	0.063	0.063	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.018	0.007	63.682	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.023	-0.004	60.526	0.068	0.068	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.007	-0.009	63.716	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.014	0.018	65.260	0.035	0.035	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.022	-0.003	67.346	-0.077	-0.077	0.000	0.000	0.000	0.000
140	A	140	CYS	0	0.010	0.022	69.041	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.024	0.005	70.303	0.054	0.054	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.023	-0.010	73.632	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.019	-0.020	76.595	0.014	0.014	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.882	0.942	77.592	3.903	3.903	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.845	-0.913	77.836	-4.053	-4.053	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.029	-0.020	74.834	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.005	0.001	73.609	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.059	-0.022	73.256	-0.057	-0.057	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.028	-0.016	74.062	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.027	0.004	70.109	-0.057	-0.057	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.037	-0.015	66.094	0.019	0.019	0.000	0.000	0.000	0.000
152	A	152	HIS	0	-0.031	-0.027	69.035	0.026	0.026	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.010	0.020	70.295	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.029	-0.018	72.470	0.032	0.032	0.000	0.000	0.000	0.000
155	A	155	TRP	0	-0.019	-0.016	73.290	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.893	-0.956	76.526	-3.911	-3.911	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.009	0.003	77.468	-0.037	-0.037	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.002	0.010	78.941	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.044	-0.020	78.782	0.024	0.024	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.001	-0.005	75.430	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.055	0.036	73.894	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.023	-0.007	70.006	-0.057	-0.057	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.039	-0.004	70.585	0.033	0.033	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.005	0.002	64.159	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.052	-0.018	66.252	0.053	0.053	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.009	-0.015	61.636	-0.082	-0.082	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.001	-0.002	60.834	0.077	0.077	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.015	0.005	60.194	-0.106	-0.106	0.000	0.000	0.000	0.000
169	A	169	TRP	0	0.010	0.008	52.657	0.026	0.026	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.018	0.007	57.771	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.020	-0.031	54.136	0.036	0.036	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.007	0.008	56.253	0.014	0.014	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.015	-0.001	50.976	-0.077	-0.077	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.019	0.005	48.525	0.026	0.026	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.017	0.005	45.610	-0.065	-0.065	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.829	0.942	49.817	5.715	5.715	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.056	-0.045	47.531	-0.178	-0.178	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.046	0.024	48.462	0.117	0.117	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.007	-0.024	48.645	-0.107	-0.107	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.022	-0.008	50.529	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.852	-0.927	52.994	-5.520	-5.520	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.032	0.009	55.882	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.907	0.946	58.340	5.105	5.105	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.019	0.035	53.745	0.046	0.046	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.007	-0.012	56.814	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.008	-0.002	51.787	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.023	0.028	52.990	-0.112	-0.112	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.026	0.006	54.946	0.034	0.034	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.049	0.019	57.287	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.002	0.016	59.756	0.051	0.051	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.043	-0.058	63.507	-0.041	-0.041	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.018	0.019	65.487	0.021	0.021	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.037	-0.020	67.485	0.040	0.040	0.000	0.000	0.000	0.000
194	A	194	CYS	0	-0.010	0.019	71.244	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.030	0.011	73.910	0.031	0.031	0.000	0.000	0.000	0.000
196	A	196	MET	0	0.023	0.044	77.654	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.002	-0.007	79.312	0.030	0.030	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.050	-0.041	81.609	0.035	0.035	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.015	-0.011	84.483	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.014	0.027	82.028	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.038	-0.025	84.437	0.052	0.052	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.027	0.020	85.483	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.009	0.004	88.458	0.044	0.044	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.015	-0.024	90.638	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.950	-0.956	91.581	-3.444	-3.444	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.066	-0.021	86.439	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.009	-0.016	83.403	0.038	0.038	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.862	-0.935	85.344	-3.766	-3.766	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.019	0.000	80.898	-0.022	-0.022	0.000	0.000	0.000	0.000
210	A	210	CYS	0	-0.055	0.004	79.984	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.017	-0.007	74.899	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.044	-0.016	72.780	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.045	0.019	67.862	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.014	0.009	67.429	0.023	0.023	0.000	0.000	0.000	0.000
215	A	215	PHE	0	-0.047	-0.022	62.950	-0.040	-0.040	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.004	-0.022	59.162	0.035	0.035	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.040	0.039	57.183	-0.065	-0.065	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.001	0.002	53.707	0.045	0.045	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.885	0.942	55.622	5.567	5.567	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.881	-0.956	52.366	-5.932	-5.932	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.863	-0.904	51.389	-5.971	-5.971	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.046	-0.009	50.229	-0.082	-0.082	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.022	-0.015	45.925	-0.182	-0.182	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.010	0.009	45.508	0.101	0.101	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.861	0.920	41.744	7.220	7.220	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.023	-0.013	40.140	0.131	0.131	0.000	0.000	0.000	0.000
227	A	227	MET	0	0.021	0.015	39.124	0.107	0.107	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.829	0.915	40.093	6.576	6.576	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.875	-0.937	42.051	-7.277	-7.277	0.000	0.000	0.000	0.000
230	A	230	SER	0	0.024	0.015	43.532	0.138	0.138	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.042	-0.026	47.088	0.025	0.025	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.769	-0.852	49.867	-5.891	-5.891	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.052	-0.021	47.694	0.100	0.100	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.016	0.006	48.417	-0.115	-0.115	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.039	-0.017	45.125	0.195	0.195	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.025	-0.019	48.726	-0.092	-0.092	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.907	-0.935	49.838	-6.063	-6.063	0.000	0.000	0.000	0.000
238	A	238	HIS	0	-0.021	-0.018	43.464	-0.107	-0.107	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.023	0.012	48.175	0.156	0.156	0.000	0.000	0.000	0.000
240	A	240	HIS	0	0.047	0.006	50.265	-0.067	-0.067	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.048	-0.032	51.429	-0.055	-0.055	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.020	0.020	46.298	-0.081	-0.081	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.866	-0.929	46.119	-6.943	-6.943	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.044	-0.030	46.844	-0.061	-0.061	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.035	-0.009	43.228	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.101	-0.052	39.882	-0.323	-0.323	0.000	0.000	0.000	0.000
247	A	247	GLN	-1	-1.018	-0.991	43.872	-6.723	-6.723	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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