FMO DATABASE

FMODB ID: 248KR

Calculation Name: 1JMA-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | sulfate ion

Ligand 3-letter code: NAG | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JMA

Chain ID: A

ChEMBL ID:

UniProt ID: P57083

Base Structure: X-ray

Registration Date: 2025-10-03

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	256
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3416888.40175
FMO2-HF: Nuclear repulsion	3315101.195811
FMO2-HF: Total energy	-101787.20594
FMO2-MP2: Total energy	-102082.195499

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:LYS)

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

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.
24.366	26.511	0.005	-0.924	-1.225	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.829 / q_NPA : 1.906

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	ALA	0	0.006	0.003	3.694	-8.212	-6.273	0.004	-0.886	-1.056	-0.003
35	A	35	ARG	1	0.887	0.947	3.503	79.175	79.381	0.001	-0.038	-0.169	0.000
4	A	4	LEU	0	-0.015	-0.017	5.550	5.649	5.649	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.001	0.003	7.710	1.495	1.495	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.840	-0.894	11.478	-35.653	-35.653	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.005	-0.013	13.748	0.978	0.978	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.040	-0.040	16.119	1.816	1.816	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.003	-0.002	15.385	1.112	1.112	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.850	0.924	14.136	38.370	38.370	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.001	0.007	19.460	0.633	0.633	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.011	0.005	23.226	-0.255	-0.255	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.844	-0.916	25.365	-22.836	-22.836	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.005	-0.005	25.132	0.893	0.893	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.040	-0.013	27.095	1.329	1.329	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.915	0.949	29.497	20.862	20.862	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.034	-0.019	31.160	0.566	0.566	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.938	0.979	33.565	17.917	17.917	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.040	0.013	36.642	0.216	0.216	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.926	0.948	39.385	14.171	14.171	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.867	-0.924	41.416	-14.080	-14.080	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.052	-0.015	37.501	0.100	0.100	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.005	0.000	39.074	-0.201	-0.201	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.035	0.029	33.703	-0.326	-0.326	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.029	-0.013	30.195	0.048	0.048	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.882	-0.925	30.478	-19.690	-19.690	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.048	-0.054	25.147	-0.729	-0.729	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.011	0.027	23.712	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.019	0.014	19.406	-0.511	-0.511	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.757	-0.858	15.960	-34.978	-34.978	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.017	0.004	18.291	0.441	0.441	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.046	0.009	17.312	-1.867	-1.867	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.000	0.006	14.309	0.382	0.382	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.057	-0.006	13.052	-2.117	-2.117	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.838	0.895	10.907	35.868	35.868	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.027	-0.010	7.113	-4.224	-4.224	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.020	0.016	9.339	4.616	4.616	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.006	-0.016	9.374	0.937	0.937	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.095	-0.042	7.817	-7.745	-7.745	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.002	0.000	8.398	-2.754	-2.754	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.012	-0.009	11.147	-1.034	-1.034	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.015	-0.019	12.304	1.109	1.109	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.025	-0.004	15.863	-0.584	-0.584	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.018	-0.013	17.874	0.491	0.491	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.801	-0.909	19.864	-22.682	-22.682	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.032	-0.014	23.210	0.277	0.277	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.012	-0.008	26.290	0.839	0.839	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.023	0.003	21.404	-0.175	-0.175	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.003	-0.013	26.424	0.087	0.087	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.013	0.011	26.890	-0.526	-0.526	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.031	-0.019	25.626	0.173	0.173	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.002	-0.003	27.999	0.299	0.299	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.002	0.001	30.953	-0.215	-0.215	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.005	0.007	31.452	-0.093	-0.093	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.019	0.025	33.773	0.601	0.601	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.021	-0.021	34.818	-0.593	-0.593	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.031	0.013	34.756	0.512	0.512	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.004	-0.030	38.302	-0.263	-0.263	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.003	0.000	38.325	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.056	0.028	40.376	0.069	0.069	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.054	-0.010	40.712	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.755	-0.855	43.091	-12.855	-12.855	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.884	0.931	45.393	13.377	13.377	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.078	0.036	44.445	-0.275	-0.275	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.144	-0.030	42.841	0.159	0.159	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.917	0.975	42.186	13.679	13.679	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.064	-0.003	36.946	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.004	0.004	36.882	0.425	0.425	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.032	-0.010	31.709	-0.564	-0.564	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.017	0.016	32.111	0.438	0.438	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.009	-0.040	30.596	-1.014	-1.014	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.018	0.023	31.983	0.677	0.677	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.038	0.023	31.624	-0.691	-0.691	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.014	-0.025	27.272	-0.442	-0.442	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.867	-0.937	28.787	-18.732	-18.732	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.013	0.007	23.307	-0.372	-0.372	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.026	-0.033	24.180	-0.677	-0.677	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.030	0.016	25.696	-0.228	-0.228	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.007	0.003	22.955	0.048	0.048	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.055	-0.018	20.860	-0.470	-0.470	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.909	0.946	23.296	20.313	20.313	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.003	0.000	26.427	0.345	0.345	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.018	0.012	22.983	0.268	0.268	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.038	0.011	25.047	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.848	-0.945	24.285	-24.005	-24.005	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.939	-0.966	22.958	-23.266	-23.266	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.028	-0.024	20.151	-1.186	-1.186	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.866	0.940	19.369	21.073	21.073	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.923	0.976	18.463	26.570	26.570	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.029	-0.002	11.978	-0.127	-0.127	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.029	-0.017	12.001	1.207	1.207	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.010	-0.007	13.758	-0.690	-0.690	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.001	0.002	10.568	-5.157	-5.157	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.010	0.003	13.514	2.447	2.447	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.073	-0.041	15.020	-2.601	-2.601	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.016	0.023	17.428	1.364	1.364	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.011	-0.010	20.177	-1.145	-1.145	0.000	0.000	0.000	0.000
99	A	99	TRP	0	0.006	0.008	22.356	1.197	1.197	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.030	0.012	22.696	-0.575	-0.575	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.824	0.912	28.071	18.114	18.114	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.011	-0.002	30.608	-0.550	-0.550	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.031	0.000	33.264	0.442	0.442	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.013	-0.007	35.523	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.019	-0.010	34.189	-0.190	-0.190	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.074	-0.042	29.080	-0.660	-0.660	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.046	0.029	28.049	0.382	0.382	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.011	0.020	28.241	-0.656	-0.656	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.005	-0.007	23.511	0.170	0.170	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.055	-0.006	25.690	0.174	0.174	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.049	-0.054	22.114	-0.464	-0.464	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.031	0.013	17.445	0.422	0.422	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.054	-0.015	16.868	-0.902	-0.902	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.748	-0.871	12.393	-43.138	-43.138	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.012	-0.030	12.205	-1.465	-1.465	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.032	-0.007	7.290	-0.978	-0.978	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.903	-0.966	7.355	-56.825	-56.825	0.000	0.000	0.000	0.000
118	A	118	CYS	0	-0.157	-0.046	10.542	2.355	2.355	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.038	-0.003	14.232	0.258	0.258	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.060	0.022	16.815	0.510	0.510	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.020	0.021	20.163	0.072	0.072	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.933	0.970	16.681	31.590	31.590	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.024	0.009	21.277	0.270	0.270	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.050	0.026	20.182	-1.335	-1.335	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.064	0.033	17.617	0.518	0.518	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.064	-0.029	17.603	-0.941	-0.941	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.054	0.034	10.385	0.690	0.690	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.030	-0.008	6.462	-2.332	-2.332	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.915	0.956	9.527	37.221	37.221	0.000	0.000	0.000	0.000
130	A	131	THR	0	0.028	0.013	11.159	-1.945	-1.945	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.004	-0.011	12.664	1.439	1.439	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.043	-0.013	15.479	-0.412	-0.412	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.825	0.905	13.518	39.245	39.245	0.000	0.000	0.000	0.000
134	A	135	TRP	0	-0.009	-0.018	19.422	1.561	1.561	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.044	0.009	23.142	-0.151	-0.151	0.000	0.000	0.000	0.000
136	A	137	TYR	0	0.037	0.020	25.921	0.638	0.638	0.000	0.000	0.000	0.000
137	A	138	TYR	0	0.037	-0.007	28.729	0.702	0.702	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.832	-0.902	26.108	-22.792	-22.792	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.053	-0.024	28.145	0.149	0.149	0.000	0.000	0.000	0.000
140	A	141	PHE	0	-0.026	-0.011	31.144	0.439	0.439	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.011	-0.004	29.513	0.699	0.699	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.032	-0.013	27.181	-0.656	-0.656	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.040	0.033	23.584	0.343	0.343	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.014	0.002	26.472	-0.131	-0.131	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.944	-0.988	26.015	-20.702	-20.702	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.880	-0.929	25.639	-21.205	-21.205	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.045	-0.026	22.156	-0.944	-0.944	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.005	0.004	24.403	-0.547	-0.547	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.018	0.016	26.512	0.609	0.609	0.000	0.000	0.000	0.000
150	A	151	PHE	0	-0.001	-0.002	27.113	-0.640	-0.640	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.006	-0.011	29.389	0.836	0.836	0.000	0.000	0.000	0.000
152	A	153	MET	0	-0.020	0.014	31.380	-0.430	-0.430	0.000	0.000	0.000	0.000
153	A	154	HIS	0	0.061	0.025	32.790	1.104	1.104	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.040	-0.018	36.575	-0.070	-0.070	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.020	0.012	37.148	0.032	0.032	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.052	0.021	38.574	0.475	0.475	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.028	0.023	40.067	-0.272	-0.272	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.860	-0.935	39.314	-15.454	-15.454	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.057	-0.039	35.869	-0.414	-0.414	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.033	0.042	37.494	-0.331	-0.331	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.024	0.014	38.948	-0.108	-0.108	0.000	0.000	0.000	0.000
162	A	163	THR	0	0.009	-0.002	34.808	0.011	0.011	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.035	-0.028	31.339	-0.646	-0.646	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.008	0.002	27.491	0.370	0.370	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.788	0.887	26.411	20.045	20.045	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.012	0.006	21.338	0.380	0.380	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.007	-0.015	22.149	-0.963	-0.963	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.885	0.955	17.971	29.799	29.799	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.005	-0.009	18.387	-1.529	-1.529	0.000	0.000	0.000	0.000
170	A	171	ASN	0	0.010	-0.008	14.892	-1.140	-1.140	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.851	-0.930	16.775	-30.655	-30.655	0.000	0.000	0.000	0.000
172	A	173	TRP	0	-0.024	0.003	19.605	0.823	0.823	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.008	-0.019	21.686	-1.354	-1.354	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.762	-0.841	23.823	-19.969	-19.969	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.039	0.006	25.708	-0.748	-0.748	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.023	-0.008	28.478	0.788	0.788	0.000	0.000	0.000	0.000
177	A	178	GLN	0	0.016	0.002	30.879	-0.711	-0.711	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.006	-0.008	30.969	0.348	0.348	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.021	0.018	35.466	-0.273	-0.273	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.056	-0.017	37.059	0.171	0.171	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.829	-0.888	39.382	-13.416	-13.416	0.000	0.000	0.000	0.000
182	A	183	HIS	0	-0.052	-0.040	40.095	0.132	0.132	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.879	0.917	44.724	13.126	13.126	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.085	-0.047	47.151	0.330	0.330	0.000	0.000	0.000	0.000
185	A	186	LYS	1	1.017	0.995	47.837	12.011	12.011	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.038	0.022	46.946	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.042	0.028	43.239	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.968	0.964	44.277	13.162	13.162	0.000	0.000	0.000	0.000
189	A	191	TYR	0	-0.006	-0.031	41.232	0.149	0.149	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.004	0.018	39.868	-0.391	-0.391	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.001	0.004	34.771	0.116	0.116	0.000	0.000	0.000	0.000
192	A	194	PRO	0	-0.024	-0.021	36.467	0.099	0.099	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.008	0.019	33.451	-0.567	-0.567	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.925	0.960	34.612	17.196	17.196	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.034	0.018	31.415	-0.617	-0.617	0.000	0.000	0.000	0.000
196	A	198	PRO	0	-0.002	0.018	30.967	0.648	0.648	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.063	0.003	32.836	-0.414	-0.414	0.000	0.000	0.000	0.000
198	A	200	SER	0	0.006	0.002	30.189	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.003	0.007	28.573	-0.767	-0.767	0.000	0.000	0.000	0.000
200	A	203	LEU	0	0.000	0.010	24.815	0.282	0.282	0.000	0.000	0.000	0.000
201	A	204	SER	0	0.065	0.028	28.835	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	205	PRO	0	0.036	0.012	27.974	-0.838	-0.838	0.000	0.000	0.000	0.000
203	A	206	GLN	0	0.042	0.011	26.749	-0.693	-0.693	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.024	0.000	25.715	-0.701	-0.701	0.000	0.000	0.000	0.000
205	A	208	TYR	0	-0.027	-0.028	22.212	-1.476	-1.476	0.000	0.000	0.000	0.000
206	A	209	GLN	0	-0.008	-0.002	21.830	-0.925	-0.925	0.000	0.000	0.000	0.000
207	A	210	GLN	0	-0.055	-0.031	22.489	0.085	0.085	0.000	0.000	0.000	0.000
208	A	211	GLY	0	-0.003	0.022	19.450	-0.836	-0.836	0.000	0.000	0.000	0.000
209	A	212	VAL	0	0.028	0.022	20.117	0.227	0.227	0.000	0.000	0.000	0.000
210	A	213	THR	0	0.022	0.009	16.102	-0.387	-0.387	0.000	0.000	0.000	0.000
211	A	214	VAL	0	0.046	0.007	16.304	1.426	1.426	0.000	0.000	0.000	0.000
212	A	215	ASP	-1	-0.799	-0.886	15.240	-37.385	-37.385	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.040	-0.018	18.470	1.422	1.422	0.000	0.000	0.000	0.000
214	A	217	ILE	0	-0.016	-0.003	21.054	1.438	1.438	0.000	0.000	0.000	0.000
215	A	218	GLY	0	-0.014	-0.005	21.982	0.905	0.905	0.000	0.000	0.000	0.000
216	A	219	MET	0	-0.040	0.004	20.312	0.188	0.188	0.000	0.000	0.000	0.000
217	A	220	LEU	0	0.040	0.021	19.311	-2.036	-2.036	0.000	0.000	0.000	0.000
218	A	221	PRO	0	-0.031	-0.026	15.962	0.165	0.165	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.823	0.904	18.282	26.968	26.968	0.000	0.000	0.000	0.000
220	A	223	PHE	0	-0.002	0.014	19.506	-1.159	-1.159	0.000	0.000	0.000	0.000
221	A	224	ILE	0	-0.001	0.007	18.178	-0.680	-0.680	0.000	0.000	0.000	0.000
222	A	225	PRO	0	-0.004	-0.003	19.578	1.154	1.154	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.805	-0.926	22.171	-25.014	-25.014	0.000	0.000	0.000	0.000
224	A	227	ASN	0	-0.014	-0.030	22.348	1.928	1.928	0.000	0.000	0.000	0.000
225	A	228	GLN	0	0.016	0.003	22.097	0.937	0.937	0.000	0.000	0.000	0.000
226	A	229	ARG	1	0.851	0.927	24.744	23.951	23.951	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.015	0.002	28.505	1.044	1.044	0.000	0.000	0.000	0.000
228	A	231	VAL	0	-0.004	-0.009	27.435	0.865	0.865	0.000	0.000	0.000	0.000
229	A	232	ALA	0	-0.002	0.009	30.059	0.665	0.665	0.000	0.000	0.000	0.000
230	A	233	VAL	0	-0.012	-0.003	31.817	0.774	0.774	0.000	0.000	0.000	0.000
231	A	234	TYR	0	-0.019	-0.029	33.130	0.525	0.525	0.000	0.000	0.000	0.000
232	A	235	SER	0	0.001	-0.015	33.034	0.333	0.333	0.000	0.000	0.000	0.000
233	A	236	LEU	0	-0.014	0.007	35.079	0.402	0.402	0.000	0.000	0.000	0.000
234	A	237	LYS	1	0.862	0.921	37.835	16.068	16.068	0.000	0.000	0.000	0.000
235	A	238	ILE	0	0.021	0.021	37.526	0.496	0.496	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.021	0.006	40.155	0.310	0.310	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.022	0.014	42.119	0.388	0.388	0.000	0.000	0.000	0.000
238	A	241	TRP	0	-0.047	-0.013	37.650	0.311	0.311	0.000	0.000	0.000	0.000
239	A	242	HIS	0	0.005	-0.003	42.862	-0.294	-0.294	0.000	0.000	0.000	0.000
240	A	243	GLY	0	-0.023	0.010	40.832	0.216	0.216	0.000	0.000	0.000	0.000
241	A	244	PRO	0	0.057	0.001	37.070	0.089	0.089	0.000	0.000	0.000	0.000
242	A	245	LYS	1	0.841	0.917	39.543	14.308	14.308	0.000	0.000	0.000	0.000
243	A	246	ALA	0	0.045	0.027	39.325	-0.382	-0.382	0.000	0.000	0.000	0.000
244	A	247	PRO	0	-0.036	-0.012	35.839	0.316	0.316	0.000	0.000	0.000	0.000
245	A	248	TYR	0	0.012	0.000	38.977	0.213	0.213	0.000	0.000	0.000	0.000
246	A	249	THR	0	0.033	0.017	37.694	-0.366	-0.366	0.000	0.000	0.000	0.000
247	A	250	SER	0	-0.021	-0.009	36.154	0.099	0.099	0.000	0.000	0.000	0.000
248	A	251	THR	0	-0.073	-0.035	38.348	0.225	0.225	0.000	0.000	0.000	0.000
249	A	252	LEU	0	0.035	0.001	39.977	-0.353	-0.353	0.000	0.000	0.000	0.000
250	A	253	LEU	0	0.013	0.024	42.354	0.214	0.214	0.000	0.000	0.000	0.000
251	A	254	PRO	0	0.023	0.004	45.480	-0.176	-0.176	0.000	0.000	0.000	0.000
252	A	255	PRO	0	0.030	0.021	45.557	0.020	0.020	0.000	0.000	0.000	0.000
253	A	256	GLU	-1	-0.907	-0.963	47.545	-12.311	-12.311	0.000	0.000	0.000	0.000
254	A	257	LEU	0	-0.083	-0.053	50.075	0.248	0.248	0.000	0.000	0.000	0.000
255	A	258	SER	0	-0.121	-0.055	45.783	-0.164	-0.164	0.000	0.000	0.000	0.000
256	A	259	GLU	-2	-1.897	-1.928	45.076	-26.022	-26.022	0.000	0.000	0.000	0.000

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