FMO DATABASE

FMODB ID: V6291

Calculation Name: 2RCK-A-Xray549

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2RCK

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ITP4

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2393145.291405
FMO2-HF: Nuclear repulsion	2307931.806245
FMO2-HF: Total energy	-85213.48516
FMO2-MP2: Total energy	-85464.500027

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:SER)

Summations of interaction energy for fragment #1(A:1: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.
-41.062	-39.014	1.138	-1.284	-1.901	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.914 / q_NPA : 0.940

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	LEU	0	0.056	0.046	3.903	0.681	1.950	0.001	-0.440	-0.830	0.001
4	A	4	ASN	0	-0.019	0.007	2.253	-0.871	-0.225	1.137	-0.813	-0.970	-0.006
5	A	5	LEU	0	0.037	0.017	4.372	3.567	3.700	0.000	-0.031	-0.101	0.000
6	A	6	SER	0	-0.027	-0.031	5.680	3.714	3.714	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.031	-0.005	8.229	0.017	0.017	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.949	-0.983	7.486	-36.583	-36.583	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.050	-0.029	11.879	0.868	0.868	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.023	0.027	14.092	-1.067	-1.067	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.737	-0.834	15.272	-16.366	-16.366	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.043	-0.040	16.928	0.703	0.703	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.079	-0.073	18.965	1.090	1.090	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.882	-0.931	14.787	-18.809	-18.809	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.009	0.008	18.259	0.122	0.122	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.898	-0.955	17.831	-14.765	-14.765	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.047	0.012	17.704	0.446	0.446	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.021	0.011	20.829	0.636	0.636	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.960	0.976	17.788	15.780	15.780	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.013	-0.001	18.944	0.221	0.221	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.023	-0.019	20.518	0.570	0.570	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.060	-0.048	23.142	0.509	0.509	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.009	-0.004	19.397	0.330	0.330	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.026	0.023	22.757	0.280	0.280	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.001	0.016	25.080	0.447	0.447	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.830	-0.927	25.133	-11.546	-11.546	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.089	-0.052	23.623	0.107	0.107	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.002	-0.012	26.939	0.230	0.230	0.000	0.000	0.000	0.000
29	A	30	TYR	0	0.007	0.013	29.843	0.391	0.391	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.030	0.008	29.392	0.461	0.461	0.000	0.000	0.000	0.000
31	A	32	GLY	0	-0.043	-0.015	33.638	0.358	0.358	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.009	-0.018	29.148	-0.162	-0.162	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.015	0.013	33.541	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.884	-0.947	33.722	-8.992	-8.992	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.013	-0.011	29.817	-0.122	-0.122	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.026	-0.020	33.396	0.040	0.040	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.008	0.025	29.962	0.077	0.077	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.966	0.979	34.337	7.985	7.985	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.887	0.948	35.653	8.167	8.167	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.024	-0.015	33.604	0.110	0.110	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.851	-0.908	35.589	-8.404	-8.404	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.031	-0.022	36.832	-0.135	-0.135	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.007	-0.003	39.569	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.026	-0.022	41.581	0.149	0.149	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.008	0.012	44.844	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	47	PRO	0	-0.010	-0.013	47.547	0.119	0.119	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.010	-0.026	50.757	0.131	0.131	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.007	-0.004	49.258	-0.113	-0.113	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.843	-0.896	52.860	-5.572	-5.572	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.860	0.930	54.402	5.745	5.745	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.002	0.000	58.004	0.078	0.078	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.000	0.004	60.001	-0.069	-0.069	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.823	-0.892	62.807	-4.607	-4.607	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.853	0.911	65.410	4.537	4.537	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.006	-0.005	63.591	0.072	0.072	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.059	-0.048	67.675	0.030	0.030	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.045	0.031	62.466	0.033	0.033	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.002	0.003	62.447	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.023	-0.019	57.228	0.023	0.023	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.914	0.964	57.056	5.303	5.303	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.027	0.021	52.927	0.043	0.043	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.021	-0.027	53.826	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.020	-0.029	50.412	-0.093	-0.093	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.006	0.018	48.152	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.977	0.991	43.912	6.984	6.984	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.004	0.003	41.581	0.028	0.028	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.038	-0.030	40.018	-0.156	-0.156	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.037	0.014	37.459	0.109	0.109	0.000	0.000	0.000	0.000
69	A	70	PHE	0	0.049	0.003	35.840	-0.217	-0.217	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.904	0.962	32.083	8.708	8.708	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.038	-0.022	30.971	-0.496	-0.496	0.000	0.000	0.000	0.000
72	A	73	GLN	0	0.009	0.042	31.131	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.837	0.927	26.430	10.970	10.970	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.006	0.000	25.460	0.432	0.432	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.104	-0.077	28.382	-0.229	-0.229	0.000	0.000	0.000	0.000
76	A	77	HIS	0	-0.022	0.000	29.546	0.070	0.070	0.000	0.000	0.000	0.000
77	A	78	PHE	0	0.036	0.004	24.922	0.082	0.082	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.008	0.005	27.051	-0.267	-0.267	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.001	-0.007	24.500	0.191	0.191	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.003	0.003	26.793	-0.232	-0.232	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.896	0.926	20.854	13.500	13.500	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.899	-0.947	27.447	-10.100	-10.100	0.000	0.000	0.000	0.000
83	A	84	THR	0	0.005	-0.015	30.768	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.938	0.986	24.829	12.282	12.282	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.010	0.007	30.028	0.051	0.051	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.008	0.005	28.401	-0.322	-0.322	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.024	-0.019	30.666	0.373	0.373	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.025	0.019	29.579	-0.326	-0.326	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.912	0.935	31.303	9.136	9.136	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.017	0.001	30.178	-0.309	-0.309	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.942	0.986	32.686	9.374	9.374	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.002	-0.011	33.829	-0.277	-0.277	0.000	0.000	0.000	0.000
93	A	94	ASN	0	0.033	0.037	36.450	0.286	0.286	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.034	-0.021	38.743	-0.124	-0.124	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.076	0.036	41.174	0.107	0.107	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.033	-0.025	43.990	-0.120	-0.120	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.896	-0.935	46.493	-6.394	-6.394	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.021	0.003	49.156	-0.078	-0.078	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.813	0.907	51.951	5.966	5.966	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.005	0.007	55.313	-0.072	-0.072	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.025	-0.010	57.606	0.082	0.082	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.012	0.004	60.463	-0.056	-0.056	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.832	-0.914	63.161	-4.989	-4.989	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.015	0.006	66.048	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.025	0.004	68.015	0.087	0.087	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.900	0.947	70.890	4.384	4.384	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.031	-0.030	73.009	0.044	0.044	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.033	-0.008	72.879	0.036	0.036	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.826	0.908	71.039	4.431	4.431	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.005	-0.015	65.618	-0.076	-0.076	0.000	0.000	0.000	0.000
111	A	112	TYR	0	-0.030	-0.028	65.320	0.050	0.050	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.031	-0.040	60.644	-0.068	-0.068	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.029	0.027	60.370	0.075	0.075	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.904	-0.940	55.448	-5.856	-5.856	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.017	-0.008	52.969	0.070	0.070	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.006	-0.005	48.687	-0.126	-0.126	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.032	-0.006	48.015	0.112	0.112	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.854	-0.887	45.629	-6.897	-6.897	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.008	-0.015	44.312	0.147	0.147	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.002	0.002	40.908	-0.138	-0.138	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.007	-0.010	39.867	0.184	0.184	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.808	-0.874	35.300	-9.204	-9.204	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.038	0.027	37.023	0.237	0.237	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.007	-0.017	35.219	-0.313	-0.313	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.016	-0.001	34.114	0.290	0.290	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.014	0.014	34.090	-0.304	-0.304	0.000	0.000	0.000	0.000
127	A	128	TYR	0	0.004	-0.003	29.705	0.274	0.274	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.034	0.018	32.987	-0.132	-0.132	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.043	-0.013	28.061	0.038	0.038	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.006	0.014	32.135	0.031	0.031	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.022	0.008	29.820	-0.232	-0.232	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.808	0.885	32.032	9.112	9.112	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.030	0.016	33.291	-0.270	-0.270	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.948	-0.956	33.603	-9.252	-9.252	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.812	-0.931	35.288	-8.293	-8.293	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.860	0.921	36.178	8.463	8.463	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.016	0.012	33.463	-0.067	-0.067	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.029	-0.006	30.080	-0.387	-0.387	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.893	-0.934	29.290	-10.132	-10.132	0.000	0.000	0.000	0.000
140	A	141	HIS	1	0.830	0.918	28.828	10.359	10.359	0.000	0.000	0.000	0.000
141	A	142	TYR	0	-0.006	0.002	24.416	0.343	0.343	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.774	-0.854	30.221	-8.835	-8.835	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.007	-0.001	32.341	0.039	0.039	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.060	0.036	33.965	0.232	0.232	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.026	-0.017	37.152	-0.135	-0.135	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.807	-0.899	37.126	-8.312	-8.312	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.047	-0.012	38.877	0.312	0.312	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.020	-0.011	38.758	-0.225	-0.225	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.010	-0.001	39.034	0.142	0.142	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.030	-0.029	40.071	-0.323	-0.323	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.896	-0.929	40.695	-7.577	-7.577	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.016	-0.032	41.861	-0.102	-0.102	0.000	0.000	0.000	0.000
153	A	154	PHE	0	-0.028	-0.011	38.142	0.065	0.065	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.019	0.017	43.782	0.042	0.042	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.846	-0.936	47.202	-5.933	-5.933	0.000	0.000	0.000	0.000
156	A	157	PRO	0	-0.003	0.011	47.651	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.040	-0.037	48.719	0.177	0.177	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.021	-0.026	50.583	-0.061	-0.061	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.006	0.012	52.760	0.145	0.145	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.037	-0.005	54.553	-0.042	-0.042	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.019	0.030	57.374	0.016	0.016	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.091	0.026	59.369	0.045	0.045	0.000	0.000	0.000	0.000
163	A	164	THR	0	0.039	0.016	62.348	0.045	0.045	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.029	-0.002	60.186	0.077	0.077	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.871	-0.938	61.171	-5.154	-5.154	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.849	-0.924	63.782	-4.795	-4.795	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.015	-0.004	66.954	0.079	0.079	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.030	-0.018	63.167	0.064	0.064	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.755	0.861	64.846	4.974	4.974	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.011	0.004	68.989	0.065	0.065	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.745	-0.810	70.022	-4.448	-4.448	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.029	-0.003	71.514	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.848	-0.900	72.269	-4.320	-4.320	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.047	0.016	63.090	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.963	0.987	68.333	4.620	4.620	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.892	0.971	70.231	4.280	4.280	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.020	0.010	66.038	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.014	-0.011	61.584	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.047	-0.034	66.344	-0.053	-0.053	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.898	-0.944	68.529	-4.512	-4.512	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.001	-0.027	65.213	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.021	0.019	63.317	-0.091	-0.091	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.849	0.942	60.825	4.785	4.785	0.000	0.000	0.000	0.000
184	A	185	GLN	0	0.115	0.041	59.469	-0.075	-0.075	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.042	-0.007	59.072	-0.085	-0.085	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.028	-0.019	56.382	-0.125	-0.125	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.921	-0.947	55.144	-5.686	-5.686	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.022	-0.001	54.183	-0.128	-0.128	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.790	0.873	52.064	5.932	5.932	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.894	0.943	49.482	6.183	6.183	0.000	0.000	0.000	0.000
191	A	192	GLN	0	0.030	0.016	49.336	-0.139	-0.139	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.009	-0.009	49.645	-0.058	-0.058	0.000	0.000	0.000	0.000
193	A	194	ALA	0	0.031	0.023	46.157	-0.098	-0.098	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.915	0.969	45.133	6.057	6.057	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.024	0.007	43.322	-0.065	-0.065	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.012	-0.004	39.983	-0.170	-0.170	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.899	-0.967	40.930	-7.054	-7.054	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.050	-0.035	41.909	-0.092	-0.092	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.019	-0.014	37.927	-0.106	-0.106	0.000	0.000	0.000	0.000
200	A	202	TYR	0	0.001	-0.003	34.886	-0.112	-0.112	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.079	0.057	36.725	-0.257	-0.257	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.063	-0.026	37.295	-0.110	-0.110	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.054	-0.037	33.072	-0.260	-0.260	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.027	0.010	32.936	-0.324	-0.324	0.000	0.000	0.000	0.000
205	A	207	HIS	0	-0.060	-0.031	33.917	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	208	ASN	0	0.039	0.008	31.853	0.081	0.081	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.003	0.005	28.556	-0.270	-0.270	0.000	0.000	0.000	0.000
208	A	210	ARG	1	0.749	0.849	29.957	8.362	8.362	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.017	-0.005	32.668	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	212	ALA	0	0.015	-0.006	27.136	-0.113	-0.113	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.069	-0.031	27.824	-0.350	-0.350	0.000	0.000	0.000	0.000
212	A	214	ARG	1	0.876	0.907	28.888	8.802	8.802	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.042	0.004	28.006	0.036	0.036	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.015	-0.015	23.242	-0.236	-0.236	0.000	0.000	0.000	0.000
215	A	217	PRO	0	-0.023	0.002	22.845	0.273	0.273	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.934	0.984	23.036	13.200	13.200	0.000	0.000	0.000	0.000
217	A	219	SER	0	0.073	0.006	18.984	0.181	0.181	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.028	-0.012	18.427	-0.959	-0.959	0.000	0.000	0.000	0.000
219	A	221	TYR	-1	-0.873	-0.936	16.653	-14.987	-14.987	0.000	0.000	0.000	0.000

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