FMO DATABASE

FMODB ID: 551LZ

Calculation Name: 4XXH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 6-o-phosphono-alpha-d-glucopyranose | alpha-d-glucopyranose

Ligand 3-letter code: G6P | GLC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XXH

Chain ID: A

ChEMBL ID:

UniProt ID: P36673

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	255
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3191760.569037
FMO2-HF: Nuclear repulsion	3093141.873976
FMO2-HF: Total energy	-98618.695061
FMO2-MP2: Total energy	-98903.978018

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:61:SER)

Summations of interaction energy for fragment #1(A:61: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.
-79.347	-76.471	0.112	-1.651	-1.337	-0.012

Interaction energy analysis for fragmet #1(A:61:SER)

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 : 0.896

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	63	LYS	1	0.919	0.984	2.874	25.838	28.714	0.112	-1.651	-1.337	-0.012
4	A	64	VAL	0	-0.012	-0.008	5.296	5.090	5.090	0.000	0.000	0.000	0.000
5	A	65	VAL	0	-0.003	0.004	7.504	0.423	0.423	0.000	0.000	0.000	0.000
6	A	66	ALA	0	-0.013	-0.003	10.856	0.786	0.786	0.000	0.000	0.000	0.000
7	A	67	ILE	0	0.006	-0.002	13.526	0.949	0.949	0.000	0.000	0.000	0.000
8	A	68	ILE	0	-0.015	-0.011	16.968	0.324	0.324	0.000	0.000	0.000	0.000
9	A	69	VAL	0	0.018	0.013	19.588	0.523	0.523	0.000	0.000	0.000	0.000
10	A	70	THR	0	-0.038	-0.042	23.033	0.131	0.131	0.000	0.000	0.000	0.000
11	A	71	ARG	1	0.859	0.906	26.320	10.543	10.543	0.000	0.000	0.000	0.000
12	A	72	LEU	0	0.004	-0.011	21.849	-0.107	-0.107	0.000	0.000	0.000	0.000
13	A	73	ASP	-1	-0.933	-0.953	25.915	-10.338	-10.338	0.000	0.000	0.000	0.000
14	A	74	SER	0	-0.059	-0.022	28.272	0.542	0.542	0.000	0.000	0.000	0.000
15	A	75	LEU	0	0.042	0.006	28.672	-0.366	-0.366	0.000	0.000	0.000	0.000
16	A	76	SER	0	-0.011	-0.010	29.929	-0.094	-0.094	0.000	0.000	0.000	0.000
17	A	77	GLU	-1	-0.750	-0.834	25.628	-11.744	-11.744	0.000	0.000	0.000	0.000
18	A	78	ASN	0	0.014	0.013	25.215	-0.281	-0.281	0.000	0.000	0.000	0.000
19	A	79	LEU	0	0.017	-0.001	25.634	-0.324	-0.324	0.000	0.000	0.000	0.000
20	A	80	ALA	0	0.003	0.021	24.952	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	81	VAL	0	0.023	-0.016	20.072	-0.514	-0.514	0.000	0.000	0.000	0.000
22	A	82	GLN	0	-0.055	-0.041	21.459	-0.506	-0.506	0.000	0.000	0.000	0.000
23	A	83	THR	0	-0.078	-0.055	23.340	-0.258	-0.258	0.000	0.000	0.000	0.000
24	A	84	MET	0	-0.045	0.014	18.536	-0.442	-0.442	0.000	0.000	0.000	0.000
25	A	85	LEU	0	-0.003	-0.001	17.242	-0.788	-0.788	0.000	0.000	0.000	0.000
26	A	86	PRO	0	-0.005	0.001	17.303	-0.909	-0.909	0.000	0.000	0.000	0.000
27	A	87	ALA	0	0.054	0.038	18.606	-0.449	-0.449	0.000	0.000	0.000	0.000
28	A	88	PHE	0	-0.002	-0.009	13.637	-0.597	-0.597	0.000	0.000	0.000	0.000
29	A	89	TYR	0	0.002	-0.001	13.800	-0.665	-0.665	0.000	0.000	0.000	0.000
30	A	90	GLU	-1	-0.994	-0.984	15.009	-16.380	-16.380	0.000	0.000	0.000	0.000
31	A	91	GLN	0	-0.069	-0.033	14.113	-0.569	-0.569	0.000	0.000	0.000	0.000
32	A	92	GLY	0	-0.024	-0.002	11.464	-1.560	-1.560	0.000	0.000	0.000	0.000
33	A	93	TYR	0	-0.051	-0.044	8.477	-4.368	-4.368	0.000	0.000	0.000	0.000
34	A	94	ASP	-1	-0.861	-0.938	9.140	-24.034	-24.034	0.000	0.000	0.000	0.000
35	A	95	PRO	0	-0.027	-0.018	10.441	-1.337	-1.337	0.000	0.000	0.000	0.000
36	A	96	ILE	0	-0.009	0.002	10.500	0.922	0.922	0.000	0.000	0.000	0.000
37	A	97	MET	0	0.015	0.005	13.738	0.545	0.545	0.000	0.000	0.000	0.000
38	A	98	MET	0	-0.053	-0.024	15.911	-0.525	-0.525	0.000	0.000	0.000	0.000
39	A	99	GLU	-1	-0.796	-0.879	18.885	-11.749	-11.749	0.000	0.000	0.000	0.000
40	A	100	SER	0	0.014	0.008	22.587	0.026	0.026	0.000	0.000	0.000	0.000
41	A	101	GLN	0	0.000	-0.014	24.579	0.641	0.641	0.000	0.000	0.000	0.000
42	A	102	PHE	0	-0.045	-0.026	27.740	0.405	0.405	0.000	0.000	0.000	0.000
43	A	103	SER	0	0.025	0.022	27.153	0.169	0.169	0.000	0.000	0.000	0.000
44	A	104	PRO	0	0.005	-0.015	26.029	-0.518	-0.518	0.000	0.000	0.000	0.000
45	A	105	GLN	0	0.030	0.015	25.037	-0.577	-0.577	0.000	0.000	0.000	0.000
46	A	106	LEU	0	0.057	0.035	22.933	-0.456	-0.456	0.000	0.000	0.000	0.000
47	A	107	VAL	0	0.011	0.006	20.935	-0.754	-0.754	0.000	0.000	0.000	0.000
48	A	108	ALA	0	-0.008	0.000	20.186	-0.842	-0.842	0.000	0.000	0.000	0.000
49	A	109	GLU	-1	-0.961	-0.976	19.993	-13.953	-13.953	0.000	0.000	0.000	0.000
50	A	110	HIS	0	-0.010	-0.019	17.388	-1.598	-1.598	0.000	0.000	0.000	0.000
51	A	111	LEU	0	0.034	0.019	15.713	-1.559	-1.559	0.000	0.000	0.000	0.000
52	A	112	GLY	0	-0.025	-0.010	15.554	-0.866	-0.866	0.000	0.000	0.000	0.000
53	A	113	VAL	0	-0.062	-0.047	13.703	-1.136	-1.136	0.000	0.000	0.000	0.000
54	A	114	LEU	0	0.026	0.005	11.322	-1.869	-1.869	0.000	0.000	0.000	0.000
55	A	115	LYS	1	0.915	0.973	10.086	15.369	15.369	0.000	0.000	0.000	0.000
56	A	116	ARG	1	0.919	0.952	10.659	16.990	16.990	0.000	0.000	0.000	0.000
57	A	117	ARG	1	0.922	0.961	8.225	26.537	26.537	0.000	0.000	0.000	0.000
58	A	118	ASN	0	-0.081	-0.029	5.440	-3.487	-3.487	0.000	0.000	0.000	0.000
59	A	119	ILE	0	-0.015	0.007	5.562	-5.292	-5.292	0.000	0.000	0.000	0.000
60	A	120	ASP	-1	-0.825	-0.915	5.829	-44.669	-44.669	0.000	0.000	0.000	0.000
61	A	121	GLY	0	0.021	-0.006	8.232	2.858	2.858	0.000	0.000	0.000	0.000
62	A	122	VAL	0	-0.052	-0.014	11.859	-0.697	-0.697	0.000	0.000	0.000	0.000
63	A	123	VAL	0	0.046	0.023	14.859	0.885	0.885	0.000	0.000	0.000	0.000
64	A	124	LEU	0	-0.027	-0.012	18.154	-0.162	-0.162	0.000	0.000	0.000	0.000
65	A	125	PHE	0	0.026	0.000	20.741	0.625	0.625	0.000	0.000	0.000	0.000
66	A	126	GLY	0	0.012	0.013	24.147	0.021	0.021	0.000	0.000	0.000	0.000
67	A	127	PHE	0	-0.023	-0.025	25.185	0.397	0.397	0.000	0.000	0.000	0.000
68	A	128	THR	0	-0.041	-0.046	29.513	-0.129	-0.129	0.000	0.000	0.000	0.000
69	A	129	GLY	0	0.017	0.011	31.325	0.062	0.062	0.000	0.000	0.000	0.000
70	A	130	ILE	0	-0.018	0.003	24.669	-0.146	-0.146	0.000	0.000	0.000	0.000
71	A	131	THR	0	-0.037	-0.045	27.167	0.216	0.216	0.000	0.000	0.000	0.000
72	A	132	GLU	-1	-0.719	-0.849	25.853	-10.936	-10.936	0.000	0.000	0.000	0.000
73	A	133	GLU	-1	-0.860	-0.918	24.772	-11.285	-11.285	0.000	0.000	0.000	0.000
74	A	134	MET	0	-0.083	-0.024	23.523	-0.295	-0.295	0.000	0.000	0.000	0.000
75	A	135	LEU	0	0.008	0.006	20.827	-0.716	-0.716	0.000	0.000	0.000	0.000
76	A	136	ALA	0	0.033	0.024	20.300	-0.699	-0.699	0.000	0.000	0.000	0.000
77	A	137	HIS	0	-0.059	-0.041	17.178	-0.700	-0.700	0.000	0.000	0.000	0.000
78	A	138	TRP	0	-0.009	-0.013	11.064	-1.033	-1.033	0.000	0.000	0.000	0.000
79	A	139	GLN	0	-0.051	-0.013	17.057	-0.333	-0.333	0.000	0.000	0.000	0.000
80	A	140	SER	0	0.009	0.006	16.245	0.297	0.297	0.000	0.000	0.000	0.000
81	A	141	SER	0	0.018	0.012	12.878	0.382	0.382	0.000	0.000	0.000	0.000
82	A	142	LEU	0	-0.005	0.003	14.595	-0.961	-0.961	0.000	0.000	0.000	0.000
83	A	143	VAL	0	-0.012	0.005	17.362	0.722	0.722	0.000	0.000	0.000	0.000
84	A	144	LEU	0	-0.019	-0.009	20.149	-0.193	-0.193	0.000	0.000	0.000	0.000
85	A	145	LEU	0	0.020	0.002	23.006	0.198	0.198	0.000	0.000	0.000	0.000
86	A	146	ALA	0	-0.023	-0.015	25.171	0.159	0.159	0.000	0.000	0.000	0.000
87	A	147	ARG	1	0.787	0.884	27.733	10.378	10.378	0.000	0.000	0.000	0.000
88	A	148	ASP	-1	-0.854	-0.933	27.466	-10.382	-10.382	0.000	0.000	0.000	0.000
89	A	149	ALA	0	0.002	-0.005	26.196	0.099	0.099	0.000	0.000	0.000	0.000
90	A	150	LYS	1	0.794	0.868	27.849	9.854	9.854	0.000	0.000	0.000	0.000
91	A	151	GLY	0	0.024	0.019	26.983	-0.187	-0.187	0.000	0.000	0.000	0.000
92	A	152	PHE	0	0.018	0.016	21.215	-0.565	-0.565	0.000	0.000	0.000	0.000
93	A	153	ALA	0	0.032	0.038	21.246	0.486	0.486	0.000	0.000	0.000	0.000
94	A	154	SER	0	-0.044	-0.027	23.366	0.014	0.014	0.000	0.000	0.000	0.000
95	A	155	VAL	0	0.023	0.032	24.121	0.188	0.188	0.000	0.000	0.000	0.000
96	A	156	CYS	0	-0.053	-0.024	26.717	-0.085	-0.085	0.000	0.000	0.000	0.000
97	A	157	TYR	0	0.059	0.022	28.229	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	158	ASP	-1	-0.802	-0.893	33.054	-8.059	-8.059	0.000	0.000	0.000	0.000
99	A	159	ASP	-1	-0.854	-0.929	35.827	-8.817	-8.817	0.000	0.000	0.000	0.000
100	A	160	GLU	-1	-0.808	-0.916	38.180	-7.110	-7.110	0.000	0.000	0.000	0.000
101	A	161	GLY	0	0.018	0.007	40.638	0.228	0.228	0.000	0.000	0.000	0.000
102	A	162	ALA	0	0.013	0.001	38.878	0.164	0.164	0.000	0.000	0.000	0.000
103	A	163	ILE	0	-0.005	0.005	41.012	0.166	0.166	0.000	0.000	0.000	0.000
104	A	164	LYS	1	0.733	0.868	44.040	7.258	7.258	0.000	0.000	0.000	0.000
105	A	165	ILE	0	0.015	0.016	41.905	0.210	0.210	0.000	0.000	0.000	0.000
106	A	166	LEU	0	0.010	0.010	43.240	0.165	0.165	0.000	0.000	0.000	0.000
107	A	167	MET	0	-0.025	-0.005	46.506	0.157	0.157	0.000	0.000	0.000	0.000
108	A	168	GLN	0	-0.027	-0.014	49.063	0.202	0.202	0.000	0.000	0.000	0.000
109	A	169	ARG	1	0.973	1.007	48.055	6.808	6.808	0.000	0.000	0.000	0.000
110	A	170	LEU	0	0.015	0.003	49.558	0.123	0.123	0.000	0.000	0.000	0.000
111	A	171	TYR	0	-0.009	-0.011	52.398	0.178	0.178	0.000	0.000	0.000	0.000
112	A	172	ASP	-1	-0.868	-0.946	53.171	-5.911	-5.911	0.000	0.000	0.000	0.000
113	A	173	GLN	0	-0.059	-0.027	53.230	0.022	0.022	0.000	0.000	0.000	0.000
114	A	174	GLY	0	0.008	0.006	55.909	0.081	0.081	0.000	0.000	0.000	0.000
115	A	175	HIS	0	0.009	0.036	54.344	0.154	0.154	0.000	0.000	0.000	0.000
116	A	176	ARG	1	0.814	0.888	57.074	5.510	5.510	0.000	0.000	0.000	0.000
117	A	177	ASN	0	-0.014	-0.006	57.679	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	178	ILE	0	0.028	0.021	51.499	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	179	SER	0	0.042	0.020	52.680	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	180	TYR	0	-0.011	-0.012	43.173	-0.149	-0.149	0.000	0.000	0.000	0.000
121	A	181	LEU	0	0.017	0.006	45.748	0.081	0.081	0.000	0.000	0.000	0.000
122	A	182	GLY	0	0.033	-0.001	42.870	-0.163	-0.163	0.000	0.000	0.000	0.000
123	A	183	VAL	0	-0.029	-0.005	38.195	0.037	0.037	0.000	0.000	0.000	0.000
124	A	184	PRO	0	0.055	0.021	40.706	0.072	0.072	0.000	0.000	0.000	0.000
125	A	185	HIS	0	0.035	0.013	40.420	-0.158	-0.158	0.000	0.000	0.000	0.000
126	A	186	SER	0	0.022	0.021	38.360	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	187	ASP	-1	-0.767	-0.866	35.094	-9.433	-9.433	0.000	0.000	0.000	0.000
128	A	188	VAL	0	0.006	-0.011	35.281	0.203	0.203	0.000	0.000	0.000	0.000
129	A	189	THR	0	0.023	0.026	33.120	0.096	0.096	0.000	0.000	0.000	0.000
130	A	190	THR	0	-0.022	-0.042	35.292	0.170	0.170	0.000	0.000	0.000	0.000
131	A	191	GLY	0	0.010	0.020	37.608	0.208	0.208	0.000	0.000	0.000	0.000
132	A	192	LYS	1	0.799	0.875	40.053	7.637	7.637	0.000	0.000	0.000	0.000
133	A	193	ARG	1	0.956	0.986	34.381	9.081	9.081	0.000	0.000	0.000	0.000
134	A	194	ARG	1	0.852	0.918	34.981	8.919	8.919	0.000	0.000	0.000	0.000
135	A	195	HIS	0	0.019	0.004	41.903	0.293	0.293	0.000	0.000	0.000	0.000
136	A	196	GLU	-1	-0.841	-0.914	44.139	-7.071	-7.071	0.000	0.000	0.000	0.000
137	A	197	ALA	0	-0.014	0.005	43.479	0.184	0.184	0.000	0.000	0.000	0.000
138	A	198	TYR	0	0.047	-0.010	45.586	0.120	0.120	0.000	0.000	0.000	0.000
139	A	199	LEU	0	0.013	0.013	48.116	0.181	0.181	0.000	0.000	0.000	0.000
140	A	200	ALA	0	-0.044	-0.025	48.556	0.168	0.168	0.000	0.000	0.000	0.000
141	A	201	PHE	0	0.036	0.024	49.469	0.124	0.124	0.000	0.000	0.000	0.000
142	A	202	CYS	0	-0.005	0.004	51.345	0.141	0.141	0.000	0.000	0.000	0.000
143	A	203	LYS	1	0.982	0.989	52.718	6.184	6.184	0.000	0.000	0.000	0.000
144	A	204	ALA	0	-0.042	-0.019	53.755	0.132	0.132	0.000	0.000	0.000	0.000
145	A	205	HIS	1	0.797	0.894	52.666	6.123	6.123	0.000	0.000	0.000	0.000
146	A	206	LYS	1	0.849	0.933	57.187	5.548	5.548	0.000	0.000	0.000	0.000
147	A	207	LEU	0	0.010	0.025	54.639	0.073	0.073	0.000	0.000	0.000	0.000
148	A	208	HIS	0	0.042	0.016	57.476	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	209	PRO	0	-0.043	-0.021	53.486	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	210	VAL	0	0.004	0.014	54.002	0.078	0.078	0.000	0.000	0.000	0.000
151	A	211	ALA	0	0.012	0.010	49.539	-0.102	-0.102	0.000	0.000	0.000	0.000
152	A	212	ALA	0	0.014	0.016	49.385	0.073	0.073	0.000	0.000	0.000	0.000
153	A	213	LEU	0	-0.035	-0.020	44.707	-0.122	-0.122	0.000	0.000	0.000	0.000
154	A	214	PRO	0	-0.010	0.006	44.673	-0.084	-0.084	0.000	0.000	0.000	0.000
155	A	215	GLY	0	-0.022	-0.028	40.840	-0.072	-0.072	0.000	0.000	0.000	0.000
156	A	216	LEU	0	0.042	0.016	34.479	0.039	0.039	0.000	0.000	0.000	0.000
157	A	217	ALA	0	-0.007	0.001	38.218	-0.105	-0.105	0.000	0.000	0.000	0.000
158	A	218	MET	0	0.041	0.019	39.432	0.230	0.230	0.000	0.000	0.000	0.000
159	A	219	LYS	1	0.857	0.898	41.704	7.322	7.322	0.000	0.000	0.000	0.000
160	A	220	GLN	0	0.038	0.032	40.739	0.009	0.009	0.000	0.000	0.000	0.000
161	A	221	GLY	0	0.076	0.040	43.956	0.148	0.148	0.000	0.000	0.000	0.000
162	A	222	TYR	0	-0.068	-0.053	45.621	0.128	0.128	0.000	0.000	0.000	0.000
163	A	223	GLU	-1	-0.827	-0.899	46.838	-6.777	-6.777	0.000	0.000	0.000	0.000
164	A	224	ASN	0	-0.096	-0.072	47.394	0.257	0.257	0.000	0.000	0.000	0.000
165	A	225	VAL	0	0.062	0.052	49.682	0.080	0.080	0.000	0.000	0.000	0.000
166	A	226	ALA	0	0.020	0.008	51.165	0.087	0.087	0.000	0.000	0.000	0.000
167	A	227	LYS	1	0.808	0.900	51.416	6.321	6.321	0.000	0.000	0.000	0.000
168	A	228	VAL	0	-0.022	-0.009	51.003	0.035	0.035	0.000	0.000	0.000	0.000
169	A	229	ILE	0	-0.013	0.016	53.437	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	230	THR	0	-0.021	-0.021	56.681	0.036	0.036	0.000	0.000	0.000	0.000
171	A	231	PRO	0	-0.003	-0.015	60.047	-0.031	-0.031	0.000	0.000	0.000	0.000
172	A	232	GLU	-1	-0.842	-0.899	62.336	-5.137	-5.137	0.000	0.000	0.000	0.000
173	A	233	THR	0	-0.057	-0.029	55.697	-0.068	-0.068	0.000	0.000	0.000	0.000
174	A	234	THR	0	-0.008	-0.028	57.269	0.033	0.033	0.000	0.000	0.000	0.000
175	A	235	ALA	0	0.006	0.001	52.339	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	236	LEU	0	-0.026	-0.010	48.990	0.038	0.038	0.000	0.000	0.000	0.000
177	A	237	LEU	0	0.008	0.006	44.543	-0.104	-0.104	0.000	0.000	0.000	0.000
178	A	238	CYS	0	-0.070	-0.015	43.671	0.038	0.038	0.000	0.000	0.000	0.000
179	A	239	ALA	0	0.040	0.005	40.864	-0.126	-0.126	0.000	0.000	0.000	0.000
180	A	240	THR	0	-0.001	-0.009	37.073	-0.198	-0.198	0.000	0.000	0.000	0.000
181	A	241	ASP	-1	-0.674	-0.806	37.935	-8.165	-8.165	0.000	0.000	0.000	0.000
182	A	242	THR	0	0.009	-0.003	36.574	0.152	0.152	0.000	0.000	0.000	0.000
183	A	243	LEU	0	-0.031	-0.005	39.597	0.176	0.176	0.000	0.000	0.000	0.000
184	A	244	ALA	0	0.055	0.023	42.727	0.198	0.198	0.000	0.000	0.000	0.000
185	A	245	LEU	0	0.010	0.005	39.841	0.164	0.164	0.000	0.000	0.000	0.000
186	A	246	GLY	0	-0.010	-0.007	43.718	0.134	0.134	0.000	0.000	0.000	0.000
187	A	247	ALA	0	-0.017	-0.022	45.351	0.169	0.169	0.000	0.000	0.000	0.000
188	A	248	SER	0	0.016	-0.002	47.058	0.225	0.225	0.000	0.000	0.000	0.000
189	A	249	LYS	1	0.873	0.947	47.176	6.606	6.606	0.000	0.000	0.000	0.000
190	A	250	TYR	0	0.028	-0.001	49.129	0.142	0.142	0.000	0.000	0.000	0.000
191	A	251	LEU	0	-0.010	-0.004	51.143	0.137	0.137	0.000	0.000	0.000	0.000
192	A	252	GLN	0	0.083	0.051	50.208	0.137	0.137	0.000	0.000	0.000	0.000
193	A	253	GLU	-1	-0.877	-0.918	52.157	-6.094	-6.094	0.000	0.000	0.000	0.000
194	A	254	GLN	0	-0.053	-0.031	55.386	0.208	0.208	0.000	0.000	0.000	0.000
195	A	255	ARG	1	0.843	0.933	57.260	5.688	5.688	0.000	0.000	0.000	0.000
196	A	256	ILE	0	-0.023	-0.005	56.279	0.089	0.089	0.000	0.000	0.000	0.000
197	A	257	ASP	-1	-0.888	-0.953	55.974	-5.761	-5.761	0.000	0.000	0.000	0.000
198	A	258	THR	0	-0.053	-0.033	57.372	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	259	LEU	0	-0.012	0.003	53.872	0.011	0.011	0.000	0.000	0.000	0.000
200	A	260	GLN	0	-0.045	-0.012	50.131	0.018	0.018	0.000	0.000	0.000	0.000
201	A	261	LEU	0	0.001	-0.001	47.618	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	262	ALA	0	0.033	0.018	46.457	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	263	SER	0	-0.036	-0.045	41.239	0.062	0.062	0.000	0.000	0.000	0.000
204	A	264	VAL	0	-0.013	-0.004	37.361	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	265	GLY	0	-0.034	-0.037	35.993	-0.136	-0.136	0.000	0.000	0.000	0.000
206	A	266	ASN	0	-0.018	-0.003	35.654	-0.402	-0.402	0.000	0.000	0.000	0.000
207	A	267	THR	0	-0.027	-0.024	34.040	-0.139	-0.139	0.000	0.000	0.000	0.000
208	A	268	PRO	0	0.046	0.004	33.301	0.236	0.236	0.000	0.000	0.000	0.000
209	A	269	LEU	0	-0.017	0.001	36.422	0.183	0.183	0.000	0.000	0.000	0.000
210	A	270	MET	0	-0.018	0.004	38.191	0.289	0.289	0.000	0.000	0.000	0.000
211	A	271	LYS	0	-0.035	-0.023	39.464	0.240	0.240	0.000	0.000	0.000	0.000
212	A	272	PHE	0	-0.047	-0.020	40.150	0.163	0.163	0.000	0.000	0.000	0.000
213	A	273	LEU	0	-0.059	-0.031	41.838	0.166	0.166	0.000	0.000	0.000	0.000
214	A	274	HIS	0	-0.046	-0.031	44.034	0.117	0.117	0.000	0.000	0.000	0.000
215	A	275	PRO	0	0.020	0.011	45.422	-0.046	-0.046	0.000	0.000	0.000	0.000
216	A	276	GLU	-1	-0.833	-0.898	46.403	-6.649	-6.649	0.000	0.000	0.000	0.000
217	A	277	ILE	0	-0.050	-0.015	44.559	0.107	0.107	0.000	0.000	0.000	0.000
218	A	278	VAL	0	-0.017	-0.015	45.635	-0.119	-0.119	0.000	0.000	0.000	0.000
219	A	279	THR	0	0.003	0.006	40.755	-0.090	-0.090	0.000	0.000	0.000	0.000
220	A	280	VAL	0	-0.008	-0.010	39.865	0.105	0.105	0.000	0.000	0.000	0.000
221	A	281	ASP	-1	-0.747	-0.873	34.340	-9.609	-9.609	0.000	0.000	0.000	0.000
222	A	282	PRO	0	-0.086	-0.054	33.383	0.067	0.067	0.000	0.000	0.000	0.000
223	A	283	GLY	0	0.072	0.038	32.588	-0.141	-0.141	0.000	0.000	0.000	0.000
224	A	284	TYR	0	-0.022	-0.021	29.455	-0.353	-0.353	0.000	0.000	0.000	0.000
225	A	285	ALA	0	0.065	0.025	27.739	-0.466	-0.466	0.000	0.000	0.000	0.000
226	A	286	GLU	-1	-0.789	-0.860	27.074	-11.773	-11.773	0.000	0.000	0.000	0.000
227	A	287	ALA	0	0.023	0.008	26.351	-0.452	-0.452	0.000	0.000	0.000	0.000
228	A	288	GLY	0	0.009	0.007	23.067	-0.464	-0.464	0.000	0.000	0.000	0.000
229	A	289	ARG	1	0.877	0.923	21.827	11.012	11.012	0.000	0.000	0.000	0.000
230	A	290	GLN	0	-0.003	-0.011	22.170	-0.825	-0.825	0.000	0.000	0.000	0.000
231	A	291	ALA	0	-0.002	0.000	21.119	-0.371	-0.371	0.000	0.000	0.000	0.000
232	A	292	ALA	0	0.012	0.002	17.874	-0.717	-0.717	0.000	0.000	0.000	0.000
233	A	293	CYS	0	-0.040	-0.030	17.644	-0.921	-0.921	0.000	0.000	0.000	0.000
234	A	294	GLN	0	-0.012	-0.012	19.371	-0.048	-0.048	0.000	0.000	0.000	0.000
235	A	295	LEU	0	-0.010	-0.003	13.806	-0.412	-0.412	0.000	0.000	0.000	0.000
236	A	296	ILE	0	0.016	0.004	12.650	-0.826	-0.826	0.000	0.000	0.000	0.000
237	A	297	ALA	0	-0.011	0.017	15.436	-0.453	-0.453	0.000	0.000	0.000	0.000
238	A	298	GLN	0	0.005	0.003	17.057	0.862	0.862	0.000	0.000	0.000	0.000
239	A	299	VAL	0	-0.028	-0.016	11.806	-0.097	-0.097	0.000	0.000	0.000	0.000
240	A	300	THR	0	-0.095	-0.062	12.657	-1.087	-1.087	0.000	0.000	0.000	0.000
241	A	301	GLY	0	-0.020	-0.004	14.544	0.528	0.528	0.000	0.000	0.000	0.000
242	A	302	ARG	1	0.909	0.956	17.745	16.062	16.062	0.000	0.000	0.000	0.000
243	A	303	SER	0	-0.041	-0.034	20.144	1.071	1.071	0.000	0.000	0.000	0.000
244	A	304	GLU	-1	-0.921	-0.946	20.954	-12.582	-12.582	0.000	0.000	0.000	0.000
245	A	305	PRO	0	-0.001	-0.011	21.260	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	306	GLN	0	0.001	0.017	23.359	0.948	0.948	0.000	0.000	0.000	0.000
247	A	307	GLN	0	-0.065	-0.040	25.576	-0.051	-0.051	0.000	0.000	0.000	0.000
248	A	308	ILE	0	0.015	0.015	25.327	0.439	0.439	0.000	0.000	0.000	0.000
249	A	309	ILE	0	-0.021	-0.016	29.092	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	310	ILE	0	-0.021	-0.003	28.385	0.061	0.061	0.000	0.000	0.000	0.000
251	A	311	PRO	0	-0.015	-0.007	32.398	0.191	0.191	0.000	0.000	0.000	0.000
252	A	312	ALA	0	-0.001	0.003	35.889	-0.095	-0.095	0.000	0.000	0.000	0.000
253	A	313	THR	0	-0.056	-0.027	37.413	0.197	0.197	0.000	0.000	0.000	0.000
254	A	314	LEU	0	-0.039	-0.038	39.606	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	315	SER	-1	-0.847	-0.896	40.741	-7.859	-7.859	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:61:SER)