FMO DATABASE

FMODB ID: GVN71

Calculation Name: 1QWJ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cytidine-5'-monophosphate-5-n-acetylneuraminic acid

Ligand 3-letter code: NCC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QWJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q99KK2

Base Structure: X-ray

Registration Date: 2025-10-05

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	228
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2750053.425032
FMO2-HF: Nuclear repulsion	2659870.001383
FMO2-HF: Total energy	-90183.423649
FMO2-MP2: Total energy	-90449.520066

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:40:PRO)

Summations of interaction energy for fragment #1(A:40: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.
-77.594	-74.644	0.192	-1.422	-1.721	-0.011

Interaction energy analysis for fragmet #1(A:40:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.817 / q_NPA : 0.885

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	42	HIS	0	0.009	0.001	2.893	-9.926	-7.236	0.192	-1.383	-1.500	-0.011
45	A	84	GLN	0	-0.017	-0.010	3.947	-3.430	-3.170	0.000	-0.039	-0.221	0.000
4	A	43	LEU	0	0.020	0.004	5.090	6.805	6.805	0.000	0.000	0.000	0.000
5	A	44	ALA	0	0.007	0.011	6.994	0.543	0.543	0.000	0.000	0.000	0.000
6	A	45	ALA	0	0.001	0.010	10.324	1.256	1.256	0.000	0.000	0.000	0.000
7	A	46	LEU	0	0.002	-0.011	13.391	0.301	0.301	0.000	0.000	0.000	0.000
8	A	47	VAL	0	0.018	0.014	16.622	0.554	0.554	0.000	0.000	0.000	0.000
9	A	48	LEU	0	0.012	0.006	20.215	0.299	0.299	0.000	0.000	0.000	0.000
10	A	49	ALA	0	-0.018	0.002	23.022	0.531	0.531	0.000	0.000	0.000	0.000
11	A	50	ARG	1	0.823	0.908	25.786	9.746	9.746	0.000	0.000	0.000	0.000
12	A	51	GLY	0	0.026	-0.002	28.789	0.123	0.123	0.000	0.000	0.000	0.000
13	A	52	GLY	0	-0.021	0.001	32.167	0.318	0.318	0.000	0.000	0.000	0.000
14	A	53	SER	0	-0.045	-0.051	32.457	-0.346	-0.346	0.000	0.000	0.000	0.000
15	A	54	LYS	1	0.914	0.953	33.979	9.125	9.125	0.000	0.000	0.000	0.000
16	A	55	GLY	0	0.025	0.025	37.090	0.029	0.029	0.000	0.000	0.000	0.000
17	A	56	ILE	0	0.004	0.003	37.976	0.068	0.068	0.000	0.000	0.000	0.000
18	A	57	PRO	0	0.044	0.034	36.467	-0.233	-0.233	0.000	0.000	0.000	0.000
19	A	58	LEU	0	0.055	0.022	33.124	0.025	0.025	0.000	0.000	0.000	0.000
20	A	59	LYS	1	0.824	0.910	32.484	9.039	9.039	0.000	0.000	0.000	0.000
21	A	60	ASN	0	-0.018	-0.027	27.895	-0.160	-0.160	0.000	0.000	0.000	0.000
22	A	61	ILE	0	0.016	0.008	28.690	-0.354	-0.354	0.000	0.000	0.000	0.000
23	A	62	LYS	1	0.899	0.976	30.940	8.389	8.389	0.000	0.000	0.000	0.000
24	A	63	ARG	1	0.878	0.931	32.481	8.765	8.765	0.000	0.000	0.000	0.000
25	A	64	LEU	0	0.034	0.020	30.666	0.241	0.241	0.000	0.000	0.000	0.000
26	A	65	ALA	0	0.030	-0.002	32.326	-0.256	-0.256	0.000	0.000	0.000	0.000
27	A	66	GLY	0	-0.002	0.008	33.765	-0.114	-0.114	0.000	0.000	0.000	0.000
28	A	67	VAL	0	-0.013	0.001	27.931	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	68	PRO	0	-0.020	-0.006	28.721	0.099	0.099	0.000	0.000	0.000	0.000
30	A	69	LEU	0	-0.001	0.020	27.979	-0.353	-0.353	0.000	0.000	0.000	0.000
31	A	70	ILE	0	0.034	0.000	23.914	-0.284	-0.284	0.000	0.000	0.000	0.000
32	A	71	GLY	0	0.002	0.005	23.509	-0.564	-0.564	0.000	0.000	0.000	0.000
33	A	72	TRP	0	-0.067	-0.038	23.807	-0.430	-0.430	0.000	0.000	0.000	0.000
34	A	73	VAL	0	0.032	0.015	19.955	-0.358	-0.358	0.000	0.000	0.000	0.000
35	A	74	LEU	0	-0.004	-0.007	19.060	-0.739	-0.739	0.000	0.000	0.000	0.000
36	A	75	ARG	1	0.917	0.971	18.794	11.087	11.087	0.000	0.000	0.000	0.000
37	A	76	ALA	0	0.002	0.004	19.020	-0.530	-0.530	0.000	0.000	0.000	0.000
38	A	77	ALA	0	0.013	-0.009	15.332	-0.764	-0.764	0.000	0.000	0.000	0.000
39	A	78	LEU	0	-0.024	-0.011	14.281	-1.482	-1.482	0.000	0.000	0.000	0.000
40	A	79	ASP	-1	-0.792	-0.881	14.759	-15.863	-15.863	0.000	0.000	0.000	0.000
41	A	80	ALA	0	-0.042	-0.020	13.603	0.046	0.046	0.000	0.000	0.000	0.000
42	A	81	GLY	0	-0.029	-0.008	11.973	-0.625	-0.625	0.000	0.000	0.000	0.000
43	A	82	VAL	0	-0.031	-0.011	8.300	-1.832	-1.832	0.000	0.000	0.000	0.000
44	A	83	PHE	0	-0.030	-0.009	7.294	-2.913	-2.913	0.000	0.000	0.000	0.000
46	A	85	SER	0	-0.008	0.007	7.260	2.226	2.226	0.000	0.000	0.000	0.000
47	A	86	VAL	0	0.027	0.010	10.876	-0.096	-0.096	0.000	0.000	0.000	0.000
48	A	87	TRP	0	0.004	0.000	12.904	1.880	1.880	0.000	0.000	0.000	0.000
49	A	88	VAL	0	-0.006	0.003	16.967	0.350	0.350	0.000	0.000	0.000	0.000
50	A	89	SER	0	0.032	0.020	20.502	0.154	0.154	0.000	0.000	0.000	0.000
51	A	90	THR	0	-0.028	-0.028	22.122	0.520	0.520	0.000	0.000	0.000	0.000
52	A	91	ASP	-1	-0.730	-0.861	25.857	-10.429	-10.429	0.000	0.000	0.000	0.000
53	A	92	HIS	0	-0.015	-0.008	29.046	0.110	0.110	0.000	0.000	0.000	0.000
54	A	93	ASP	-1	-0.771	-0.875	29.264	-10.107	-10.107	0.000	0.000	0.000	0.000
55	A	94	GLU	-1	-0.929	-0.967	30.058	-9.061	-9.061	0.000	0.000	0.000	0.000
56	A	95	ILE	0	-0.037	-0.017	26.157	-0.181	-0.181	0.000	0.000	0.000	0.000
57	A	96	GLU	-1	-0.814	-0.886	25.088	-12.284	-12.284	0.000	0.000	0.000	0.000
58	A	97	ASN	0	-0.025	-0.013	25.538	-0.564	-0.564	0.000	0.000	0.000	0.000
59	A	98	VAL	0	0.017	-0.002	26.862	-0.215	-0.215	0.000	0.000	0.000	0.000
60	A	99	ALA	0	0.006	-0.004	22.345	-0.260	-0.260	0.000	0.000	0.000	0.000
61	A	100	LYS	1	0.909	0.957	22.283	11.873	11.873	0.000	0.000	0.000	0.000
62	A	101	GLN	0	-0.061	-0.029	23.152	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	102	PHE	0	-0.059	-0.024	22.553	0.223	0.223	0.000	0.000	0.000	0.000
64	A	103	GLY	0	0.017	0.015	19.727	-0.505	-0.505	0.000	0.000	0.000	0.000
65	A	104	ALA	0	-0.026	-0.005	17.677	-0.994	-0.994	0.000	0.000	0.000	0.000
66	A	105	GLN	0	-0.020	-0.011	13.805	-0.383	-0.383	0.000	0.000	0.000	0.000
67	A	106	VAL	0	-0.019	-0.021	18.152	0.247	0.247	0.000	0.000	0.000	0.000
68	A	107	HIS	0	-0.045	-0.020	19.527	-0.708	-0.708	0.000	0.000	0.000	0.000
69	A	108	ARG	1	0.732	0.824	21.393	11.316	11.316	0.000	0.000	0.000	0.000
70	A	109	ARG	1	0.824	0.904	24.239	11.884	11.884	0.000	0.000	0.000	0.000
71	A	110	SER	0	-0.003	-0.025	26.035	0.610	0.610	0.000	0.000	0.000	0.000
72	A	111	SER	0	0.054	0.010	28.985	-0.053	-0.053	0.000	0.000	0.000	0.000
73	A	112	GLU	-1	-0.970	-0.979	30.770	-9.604	-9.604	0.000	0.000	0.000	0.000
74	A	113	THR	0	0.005	0.009	25.887	0.159	0.159	0.000	0.000	0.000	0.000
75	A	114	SER	0	-0.008	-0.007	27.931	-0.377	-0.377	0.000	0.000	0.000	0.000
76	A	115	LYS	1	0.957	0.990	30.251	9.360	9.360	0.000	0.000	0.000	0.000
77	A	116	ASP	-1	-0.818	-0.907	32.294	-8.963	-8.963	0.000	0.000	0.000	0.000
78	A	117	SER	0	-0.068	-0.044	34.061	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	118	SER	0	-0.022	-0.004	29.160	0.080	0.080	0.000	0.000	0.000	0.000
80	A	119	THR	0	-0.020	-0.024	27.214	-0.197	-0.197	0.000	0.000	0.000	0.000
81	A	120	SER	0	0.041	-0.006	23.012	-0.065	-0.065	0.000	0.000	0.000	0.000
82	A	121	LEU	0	0.002	0.023	21.660	-0.587	-0.587	0.000	0.000	0.000	0.000
83	A	122	ASP	-1	-0.792	-0.876	22.785	-11.648	-11.648	0.000	0.000	0.000	0.000
84	A	123	ALA	0	-0.007	-0.012	23.670	-0.275	-0.275	0.000	0.000	0.000	0.000
85	A	124	ILE	0	-0.033	-0.015	17.427	-0.508	-0.508	0.000	0.000	0.000	0.000
86	A	125	VAL	0	0.038	0.024	18.946	-0.882	-0.882	0.000	0.000	0.000	0.000
87	A	126	GLU	-1	-0.764	-0.847	20.858	-12.905	-12.905	0.000	0.000	0.000	0.000
88	A	127	PHE	0	-0.009	-0.008	14.307	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	128	LEU	0	0.001	-0.018	13.922	-0.748	-0.748	0.000	0.000	0.000	0.000
90	A	129	ASN	0	-0.054	-0.012	17.230	-0.587	-0.587	0.000	0.000	0.000	0.000
91	A	130	TYR	0	-0.040	-0.018	19.246	0.201	0.201	0.000	0.000	0.000	0.000
92	A	131	HIS	1	0.804	0.896	14.092	18.932	18.932	0.000	0.000	0.000	0.000
93	A	132	ASN	0	0.045	0.010	14.087	-0.899	-0.899	0.000	0.000	0.000	0.000
94	A	133	GLU	-1	-0.874	-0.914	10.080	-26.195	-26.195	0.000	0.000	0.000	0.000
95	A	134	VAL	0	-0.018	0.006	8.801	-3.556	-3.556	0.000	0.000	0.000	0.000
96	A	135	ASP	-1	-0.818	-0.888	6.458	-42.380	-42.380	0.000	0.000	0.000	0.000
97	A	136	ILE	0	-0.050	-0.038	6.447	2.688	2.688	0.000	0.000	0.000	0.000
98	A	137	VAL	0	0.031	0.024	9.808	-0.711	-0.711	0.000	0.000	0.000	0.000
99	A	138	GLY	0	0.035	0.015	12.480	0.586	0.586	0.000	0.000	0.000	0.000
100	A	139	ASN	0	-0.022	-0.012	13.719	0.478	0.478	0.000	0.000	0.000	0.000
101	A	140	ILE	0	-0.009	-0.012	15.520	0.414	0.414	0.000	0.000	0.000	0.000
102	A	141	GLN	0	0.004	0.001	19.394	0.164	0.164	0.000	0.000	0.000	0.000
103	A	142	ALA	0	0.012	-0.003	23.211	0.134	0.134	0.000	0.000	0.000	0.000
104	A	143	THR	0	-0.046	-0.046	25.247	0.095	0.095	0.000	0.000	0.000	0.000
105	A	144	SER	0	0.035	0.026	24.576	0.422	0.422	0.000	0.000	0.000	0.000
106	A	145	PRO	0	0.001	0.006	24.858	-0.446	-0.446	0.000	0.000	0.000	0.000
107	A	146	CYS	0	-0.055	-0.027	26.215	0.059	0.059	0.000	0.000	0.000	0.000
108	A	147	LEU	0	0.054	0.031	19.464	0.032	0.032	0.000	0.000	0.000	0.000
109	A	148	HIS	1	0.849	0.913	21.530	12.209	12.209	0.000	0.000	0.000	0.000
110	A	149	PRO	0	0.060	0.046	17.294	-0.238	-0.238	0.000	0.000	0.000	0.000
111	A	150	THR	0	-0.003	-0.010	16.321	-0.663	-0.663	0.000	0.000	0.000	0.000
112	A	151	ASP	-1	-0.857	-0.905	17.246	-14.249	-14.249	0.000	0.000	0.000	0.000
113	A	152	LEU	0	-0.022	-0.008	14.037	-0.547	-0.547	0.000	0.000	0.000	0.000
114	A	153	GLN	0	-0.032	-0.019	12.300	-0.553	-0.553	0.000	0.000	0.000	0.000
115	A	154	LYS	1	0.993	1.003	12.396	13.430	13.430	0.000	0.000	0.000	0.000
116	A	155	VAL	0	0.016	0.010	13.515	-0.349	-0.349	0.000	0.000	0.000	0.000
117	A	156	ALA	0	0.002	0.000	8.589	-0.766	-0.766	0.000	0.000	0.000	0.000
118	A	157	GLU	-1	-0.964	-0.978	9.559	-21.865	-21.865	0.000	0.000	0.000	0.000
119	A	158	MET	0	-0.017	-0.003	11.208	-0.306	-0.306	0.000	0.000	0.000	0.000
120	A	159	ILE	0	-0.044	-0.029	8.838	0.008	0.008	0.000	0.000	0.000	0.000
121	A	160	ARG	1	0.885	0.958	6.653	28.426	28.426	0.000	0.000	0.000	0.000
122	A	161	GLU	-1	-0.967	-0.994	9.013	-20.167	-20.167	0.000	0.000	0.000	0.000
123	A	162	GLU	-1	-0.841	-0.896	12.170	-16.042	-16.042	0.000	0.000	0.000	0.000
124	A	163	GLY	0	-0.001	0.022	11.550	0.895	0.895	0.000	0.000	0.000	0.000
125	A	164	TYR	0	-0.097	-0.077	12.618	0.704	0.704	0.000	0.000	0.000	0.000
126	A	165	ASP	-1	-0.815	-0.909	12.783	-22.017	-22.017	0.000	0.000	0.000	0.000
127	A	166	SER	0	0.012	-0.001	14.478	-0.119	-0.119	0.000	0.000	0.000	0.000
128	A	167	VAL	0	0.002	0.006	14.853	0.484	0.484	0.000	0.000	0.000	0.000
129	A	168	PHE	0	0.010	0.015	17.114	-0.304	-0.304	0.000	0.000	0.000	0.000
130	A	169	SER	0	0.003	0.000	19.850	0.109	0.109	0.000	0.000	0.000	0.000
131	A	170	VAL	0	-0.019	-0.009	22.082	0.459	0.459	0.000	0.000	0.000	0.000
132	A	171	VAL	0	0.002	-0.007	25.550	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	172	ARG	1	0.853	0.915	28.702	10.111	10.111	0.000	0.000	0.000	0.000
134	A	173	ARG	1	0.912	0.961	31.605	9.563	9.563	0.000	0.000	0.000	0.000
135	A	174	HIS	0	0.019	0.018	35.099	-0.138	-0.138	0.000	0.000	0.000	0.000
136	A	175	GLN	0	-0.048	-0.030	36.994	0.282	0.282	0.000	0.000	0.000	0.000
137	A	176	PHE	0	-0.016	-0.014	40.276	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	177	ARG	1	0.894	0.932	37.568	8.118	8.118	0.000	0.000	0.000	0.000
139	A	178	TRP	0	0.000	-0.013	42.821	0.156	0.156	0.000	0.000	0.000	0.000
140	A	179	SER	0	0.014	0.021	45.069	-0.105	-0.105	0.000	0.000	0.000	0.000
141	A	180	GLU	-1	-0.900	-0.930	45.692	-6.709	-6.709	0.000	0.000	0.000	0.000
142	A	181	ILE	0	-0.030	-0.006	47.942	0.043	0.043	0.000	0.000	0.000	0.000
143	A	182	GLN	0	0.061	0.021	49.106	0.024	0.024	0.000	0.000	0.000	0.000
144	A	183	LYS	1	0.920	0.945	51.842	6.100	6.100	0.000	0.000	0.000	0.000
145	A	184	GLY	0	0.030	0.031	54.408	0.102	0.102	0.000	0.000	0.000	0.000
146	A	185	VAL	0	0.032	0.007	57.309	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	186	ARG	1	0.933	0.969	59.279	5.067	5.067	0.000	0.000	0.000	0.000
148	A	187	GLU	0	-0.032	-0.013	52.513	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	188	VAL	0	0.008	0.007	54.674	0.028	0.028	0.000	0.000	0.000	0.000
150	A	189	THR	0	-0.029	-0.020	49.575	-0.082	-0.082	0.000	0.000	0.000	0.000
151	A	190	GLU	-1	-0.910	-0.968	49.596	-6.086	-6.086	0.000	0.000	0.000	0.000
152	A	191	PRO	0	-0.047	-0.020	47.710	-0.127	-0.127	0.000	0.000	0.000	0.000
153	A	192	LEU	0	0.018	-0.013	42.818	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	193	ASN	0	-0.053	-0.016	39.508	-0.172	-0.172	0.000	0.000	0.000	0.000
155	A	194	LEU	0	0.002	0.003	43.122	-0.062	-0.062	0.000	0.000	0.000	0.000
156	A	195	ASN	0	0.067	0.029	45.970	0.155	0.155	0.000	0.000	0.000	0.000
157	A	196	PRO	0	0.007	-0.005	49.617	0.015	0.015	0.000	0.000	0.000	0.000
158	A	197	ALA	0	0.019	0.020	51.936	0.067	0.067	0.000	0.000	0.000	0.000
159	A	198	LYS	1	0.847	0.919	51.031	5.848	5.848	0.000	0.000	0.000	0.000
160	A	199	ARG	1	1.012	1.010	48.465	6.229	6.229	0.000	0.000	0.000	0.000
161	A	200	PRO	0	0.006	0.026	44.436	0.093	0.093	0.000	0.000	0.000	0.000
162	A	201	ARG	1	0.832	0.867	45.997	6.473	6.473	0.000	0.000	0.000	0.000
163	A	202	ARG	1	0.884	0.936	40.374	7.432	7.432	0.000	0.000	0.000	0.000
164	A	203	GLN	0	0.077	0.022	40.772	-0.158	-0.158	0.000	0.000	0.000	0.000
165	A	204	ASP	-1	-0.822	-0.859	42.155	-6.729	-6.729	0.000	0.000	0.000	0.000
166	A	205	TRP	0	-0.028	-0.024	38.965	0.020	0.020	0.000	0.000	0.000	0.000
167	A	206	ASP	-1	-0.874	-0.925	34.996	-8.808	-8.808	0.000	0.000	0.000	0.000
168	A	207	GLY	0	-0.077	-0.034	36.227	0.112	0.112	0.000	0.000	0.000	0.000
169	A	208	GLU	-1	-0.765	-0.863	33.850	-8.441	-8.441	0.000	0.000	0.000	0.000
170	A	209	LEU	0	-0.010	-0.003	27.340	0.005	0.005	0.000	0.000	0.000	0.000
171	A	210	TYR	0	-0.048	-0.039	30.372	0.100	0.100	0.000	0.000	0.000	0.000
172	A	211	GLU	-1	-0.794	-0.874	25.710	-11.929	-11.929	0.000	0.000	0.000	0.000
173	A	212	ASN	0	-0.035	-0.039	24.558	0.103	0.103	0.000	0.000	0.000	0.000
174	A	213	GLY	0	0.035	0.034	25.182	0.147	0.147	0.000	0.000	0.000	0.000
175	A	214	SER	0	-0.013	-0.012	22.720	-0.480	-0.480	0.000	0.000	0.000	0.000
176	A	215	PHE	0	0.014	-0.025	17.630	-0.441	-0.441	0.000	0.000	0.000	0.000
177	A	216	TYR	0	-0.043	-0.041	18.502	0.209	0.209	0.000	0.000	0.000	0.000
178	A	217	PHE	0	0.007	0.002	11.306	-0.449	-0.449	0.000	0.000	0.000	0.000
179	A	218	ALA	0	0.019	0.006	14.003	0.769	0.769	0.000	0.000	0.000	0.000
180	A	219	LYS	1	0.840	0.924	9.972	23.694	23.694	0.000	0.000	0.000	0.000
181	A	220	ARG	1	0.806	0.888	12.236	24.367	24.367	0.000	0.000	0.000	0.000
182	A	221	HIS	0	0.000	-0.007	13.438	1.951	1.951	0.000	0.000	0.000	0.000
183	A	222	LEU	0	-0.002	0.011	16.400	1.153	1.153	0.000	0.000	0.000	0.000
184	A	223	ILE	0	0.009	0.014	15.165	1.035	1.035	0.000	0.000	0.000	0.000
185	A	224	GLU	-1	-0.871	-0.935	17.181	-18.093	-18.093	0.000	0.000	0.000	0.000
186	A	225	MET	0	-0.088	-0.027	19.359	0.952	0.952	0.000	0.000	0.000	0.000
187	A	226	GLY	0	0.008	0.004	22.083	0.660	0.660	0.000	0.000	0.000	0.000
188	A	227	TYR	0	-0.071	-0.045	21.457	0.666	0.666	0.000	0.000	0.000	0.000
189	A	228	LEU	0	0.002	-0.008	19.493	-0.724	-0.724	0.000	0.000	0.000	0.000
190	A	229	GLN	0	-0.073	-0.043	19.214	-0.542	-0.542	0.000	0.000	0.000	0.000
191	A	230	GLY	0	0.054	0.003	20.098	0.658	0.658	0.000	0.000	0.000	0.000
192	A	231	GLY	0	0.012	0.008	18.640	-0.758	-0.758	0.000	0.000	0.000	0.000
193	A	232	LYS	1	0.845	0.911	16.410	17.986	17.986	0.000	0.000	0.000	0.000
194	A	233	MET	0	0.001	0.011	17.566	-0.777	-0.777	0.000	0.000	0.000	0.000
195	A	234	ALA	0	0.018	0.018	18.272	0.344	0.344	0.000	0.000	0.000	0.000
196	A	235	TYR	0	-0.014	-0.008	20.092	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	236	TYR	0	-0.012	-0.048	18.911	-0.307	-0.307	0.000	0.000	0.000	0.000
198	A	237	GLU	-1	-0.821	-0.886	21.087	-10.296	-10.296	0.000	0.000	0.000	0.000
199	A	238	MET	0	-0.025	0.020	22.482	-0.185	-0.185	0.000	0.000	0.000	0.000
200	A	239	ARG	1	0.863	0.920	24.801	10.734	10.734	0.000	0.000	0.000	0.000
201	A	240	ALA	0	0.039	0.030	27.763	-0.092	-0.092	0.000	0.000	0.000	0.000
202	A	241	GLU	-1	-0.854	-0.922	29.809	-9.687	-9.687	0.000	0.000	0.000	0.000
203	A	242	HIS	0	-0.061	-0.041	25.707	-0.190	-0.190	0.000	0.000	0.000	0.000
204	A	243	SER	0	-0.010	-0.006	26.495	-0.523	-0.523	0.000	0.000	0.000	0.000
205	A	244	VAL	0	-0.063	-0.028	28.518	0.216	0.216	0.000	0.000	0.000	0.000
206	A	245	ASP	-1	-0.775	-0.859	29.184	-10.376	-10.376	0.000	0.000	0.000	0.000
207	A	246	ILE	0	-0.006	-0.017	30.586	0.334	0.334	0.000	0.000	0.000	0.000
208	A	247	ASP	-1	-0.864	-0.934	32.825	-8.899	-8.899	0.000	0.000	0.000	0.000
209	A	248	VAL	0	-0.065	-0.028	33.562	0.237	0.237	0.000	0.000	0.000	0.000
210	A	249	ASP	-1	-0.730	-0.839	35.142	-8.410	-8.410	0.000	0.000	0.000	0.000
211	A	250	ILE	0	-0.060	0.002	37.176	0.293	0.293	0.000	0.000	0.000	0.000
212	A	251	ASP	-1	-0.884	-0.961	39.118	-7.306	-7.306	0.000	0.000	0.000	0.000
213	A	252	TRP	0	0.008	-0.030	32.732	-0.081	-0.081	0.000	0.000	0.000	0.000
214	A	253	PRO	0	0.031	0.011	37.281	-0.212	-0.212	0.000	0.000	0.000	0.000
215	A	254	ILE	0	-0.004	0.006	38.068	-0.052	-0.052	0.000	0.000	0.000	0.000
216	A	255	ALA	0	0.040	0.023	33.621	-0.144	-0.144	0.000	0.000	0.000	0.000
217	A	256	GLU	-1	-0.873	-0.926	33.894	-8.596	-8.596	0.000	0.000	0.000	0.000
218	A	257	GLN	0	0.000	-0.011	35.009	-0.188	-0.188	0.000	0.000	0.000	0.000
219	A	258	ARG	1	0.774	0.860	32.419	8.705	8.705	0.000	0.000	0.000	0.000
220	A	259	VAL	0	0.021	-0.006	29.383	-0.188	-0.188	0.000	0.000	0.000	0.000
221	A	260	LEU	0	-0.006	-0.003	31.180	-0.203	-0.203	0.000	0.000	0.000	0.000
222	A	261	ARG	1	0.880	0.958	33.869	8.211	8.211	0.000	0.000	0.000	0.000
223	A	262	PHE	0	-0.023	-0.026	30.363	0.021	0.021	0.000	0.000	0.000	0.000
224	A	263	GLY	0	0.057	0.039	27.748	-0.376	-0.376	0.000	0.000	0.000	0.000
225	A	264	TYR	0	-0.099	-0.067	21.068	0.250	0.250	0.000	0.000	0.000	0.000
226	A	265	PHE	0	-0.029	-0.033	25.680	-0.085	-0.085	0.000	0.000	0.000	0.000
227	A	266	GLY	0	-0.013	0.014	23.009	0.179	0.179	0.000	0.000	0.000	0.000
228	A	267	LYS	0	0.014	0.019	22.205	-1.318	-1.318	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:PRO)