FMO DATABASE

FMODB ID: MZMYZ

Calculation Name: 6F1J-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,4-dideoxy-1,4-imino-l-arabinitol | di(hydroxyethyl)ether | calcium ion

Ligand 3-letter code: EDG | PEG | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6F1J

Chain ID: B

ChEMBL ID:

UniProt ID: A0A2H5

Base Structure: X-ray

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	301
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4306997.486175
FMO2-HF: Nuclear repulsion	4193597.626423
FMO2-HF: Total energy	-113399.859751
FMO2-MP2: Total energy	-113730.913877

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(B:24:SER)

Summations of interaction energy for fragment #1(B:24: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.
-258.801	-254.575	20.054	-12.981	-11.3	-0.152

Interaction energy analysis for fragmet #1(B:24:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.731 / q_NPA : 0.852

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	B	26	CYS	0	-0.112	-0.028	2.850	8.854	11.368	1.779	-1.827	-2.466	-0.009
197	B	220	GLU	-1	-0.829	-0.918	1.683	-124.308	-127.014	16.180	-8.009	-5.465	-0.106
270	B	293	ASP	-1	-0.762	-0.884	2.633	-85.380	-81.125	2.097	-3.114	-3.238	-0.037
271	B	294	ALA	0	-0.009	-0.014	4.480	5.336	5.380	-0.001	-0.004	-0.040	0.000
272	B	296	ASN	0	-0.080	-0.047	3.528	9.636	9.755	-0.001	-0.027	-0.091	0.000
4	B	27	ALA	0	0.019	0.003	5.553	0.788	0.788	0.000	0.000	0.000	0.000
5	B	28	LEU	0	0.027	0.014	8.970	-0.594	-0.594	0.000	0.000	0.000	0.000
6	B	29	PRO	0	0.009	0.012	10.405	1.130	1.130	0.000	0.000	0.000	0.000
7	B	30	SER	0	-0.012	-0.014	13.050	0.637	0.637	0.000	0.000	0.000	0.000
8	B	31	THR	0	-0.076	-0.047	16.306	1.295	1.295	0.000	0.000	0.000	0.000
9	B	32	TYR	0	0.001	-0.002	13.403	-1.230	-1.230	0.000	0.000	0.000	0.000
10	B	33	LYS	1	0.811	0.896	16.808	16.987	16.987	0.000	0.000	0.000	0.000
11	B	34	TRP	0	-0.044	-0.020	13.929	-1.374	-1.374	0.000	0.000	0.000	0.000
12	B	35	THR	0	-0.023	0.004	17.457	0.892	0.892	0.000	0.000	0.000	0.000
13	B	36	SER	0	0.029	-0.004	18.690	-0.689	-0.689	0.000	0.000	0.000	0.000
14	B	37	THR	0	-0.032	-0.007	19.517	0.221	0.221	0.000	0.000	0.000	0.000
15	B	38	GLY	0	0.025	0.014	22.160	0.293	0.293	0.000	0.000	0.000	0.000
16	B	39	PRO	0	-0.028	-0.009	24.396	-0.466	-0.466	0.000	0.000	0.000	0.000
17	B	40	LEU	0	-0.008	-0.001	20.132	0.054	0.054	0.000	0.000	0.000	0.000
18	B	41	ALA	0	-0.002	-0.007	24.690	0.073	0.073	0.000	0.000	0.000	0.000
19	B	42	SER	0	0.009	-0.007	27.620	0.019	0.019	0.000	0.000	0.000	0.000
20	B	43	PRO	0	-0.024	-0.001	31.077	-0.076	-0.076	0.000	0.000	0.000	0.000
21	B	44	LYS	1	0.887	0.943	33.216	9.313	9.313	0.000	0.000	0.000	0.000
22	B	45	SER	0	0.041	-0.005	35.538	0.040	0.040	0.000	0.000	0.000	0.000
23	B	46	GLY	0	-0.018	0.000	39.168	-0.017	-0.017	0.000	0.000	0.000	0.000
24	B	47	LEU	0	-0.072	-0.038	33.753	0.022	0.022	0.000	0.000	0.000	0.000
25	B	48	VAL	0	-0.013	-0.007	37.004	0.115	0.115	0.000	0.000	0.000	0.000
26	B	49	ALA	0	-0.006	0.002	32.461	-0.096	-0.096	0.000	0.000	0.000	0.000
27	B	50	LEU	0	-0.047	-0.015	28.639	0.070	0.070	0.000	0.000	0.000	0.000
28	B	51	ARG	1	0.891	0.947	28.100	9.666	9.666	0.000	0.000	0.000	0.000
29	B	52	ASP	-1	-0.784	-0.863	25.237	-11.109	-11.109	0.000	0.000	0.000	0.000
30	B	53	TYR	0	-0.055	-0.058	21.563	-0.040	-0.040	0.000	0.000	0.000	0.000
31	B	54	SER	0	0.042	0.035	19.383	-0.499	-0.499	0.000	0.000	0.000	0.000
32	B	55	HIS	0	0.009	-0.004	13.556	1.166	1.166	0.000	0.000	0.000	0.000
33	B	56	VAL	0	-0.012	0.000	15.190	-0.992	-0.992	0.000	0.000	0.000	0.000
34	B	57	ILE	0	0.008	0.017	11.996	0.796	0.796	0.000	0.000	0.000	0.000
35	B	58	TYR	0	0.008	-0.011	15.269	0.005	0.005	0.000	0.000	0.000	0.000
36	B	59	ASN	0	-0.028	-0.024	18.179	0.009	0.009	0.000	0.000	0.000	0.000
37	B	60	GLY	0	0.012	0.009	14.703	0.390	0.390	0.000	0.000	0.000	0.000
38	B	61	GLN	0	-0.038	-0.014	15.652	0.046	0.046	0.000	0.000	0.000	0.000
39	B	62	HIS	1	0.828	0.903	14.080	17.787	17.787	0.000	0.000	0.000	0.000
40	B	63	LEU	0	-0.007	0.004	17.924	0.996	0.996	0.000	0.000	0.000	0.000
41	B	64	VAL	0	-0.015	-0.008	19.478	-0.648	-0.648	0.000	0.000	0.000	0.000
42	B	65	TYR	0	0.014	-0.017	21.684	0.951	0.951	0.000	0.000	0.000	0.000
43	B	66	GLY	0	0.062	0.022	23.682	-0.498	-0.498	0.000	0.000	0.000	0.000
44	B	67	SER	0	0.007	-0.015	26.296	0.399	0.399	0.000	0.000	0.000	0.000
45	B	68	THR	0	-0.079	-0.035	29.602	-0.061	-0.061	0.000	0.000	0.000	0.000
46	B	69	ALA	0	0.066	0.042	32.529	0.077	0.077	0.000	0.000	0.000	0.000
47	B	70	ASN	0	0.058	0.027	35.676	0.014	0.014	0.000	0.000	0.000	0.000
48	B	71	THR	0	-0.007	-0.017	38.932	0.006	0.006	0.000	0.000	0.000	0.000
49	B	72	ALA	0	-0.027	-0.005	41.968	0.163	0.163	0.000	0.000	0.000	0.000
50	B	73	GLY	0	0.013	0.011	39.692	0.073	0.073	0.000	0.000	0.000	0.000
51	B	74	SER	0	-0.051	-0.022	39.457	-0.046	-0.046	0.000	0.000	0.000	0.000
52	B	75	TYR	0	0.006	-0.024	33.606	-0.178	-0.178	0.000	0.000	0.000	0.000
53	B	76	GLY	0	-0.016	-0.006	34.690	0.211	0.211	0.000	0.000	0.000	0.000
54	B	77	SER	0	-0.004	-0.031	29.948	-0.112	-0.112	0.000	0.000	0.000	0.000
55	B	78	MET	0	-0.112	-0.037	27.776	0.266	0.266	0.000	0.000	0.000	0.000
56	B	79	ASN	0	0.032	0.013	25.641	-0.084	-0.084	0.000	0.000	0.000	0.000
57	B	80	PHE	0	0.027	0.000	24.053	0.520	0.520	0.000	0.000	0.000	0.000
58	B	81	GLY	0	-0.016	-0.003	25.168	-0.255	-0.255	0.000	0.000	0.000	0.000
59	B	82	LEU	0	-0.017	-0.015	21.309	-0.241	-0.241	0.000	0.000	0.000	0.000
60	B	83	PHE	0	0.011	0.009	19.222	0.374	0.374	0.000	0.000	0.000	0.000
61	B	84	SER	0	0.013	0.007	18.285	-0.904	-0.904	0.000	0.000	0.000	0.000
62	B	85	ASP	-1	-0.896	-0.946	17.141	-16.813	-16.813	0.000	0.000	0.000	0.000
63	B	86	TRP	0	-0.011	-0.030	14.370	1.111	1.111	0.000	0.000	0.000	0.000
64	B	87	SER	0	-0.002	-0.001	19.681	0.369	0.369	0.000	0.000	0.000	0.000
65	B	88	GLU	-1	-0.775	-0.885	21.826	-12.823	-12.823	0.000	0.000	0.000	0.000
66	B	89	MET	0	-0.033	0.015	22.062	0.274	0.274	0.000	0.000	0.000	0.000
67	B	90	SER	0	-0.019	-0.006	24.095	0.485	0.485	0.000	0.000	0.000	0.000
68	B	91	SER	0	-0.097	-0.060	27.138	0.478	0.478	0.000	0.000	0.000	0.000
69	B	92	ALA	0	0.000	0.021	25.297	0.203	0.203	0.000	0.000	0.000	0.000
70	B	93	SER	0	-0.042	-0.039	27.451	0.139	0.139	0.000	0.000	0.000	0.000
71	B	94	GLN	0	0.059	0.012	28.886	-0.109	-0.109	0.000	0.000	0.000	0.000
72	B	95	ASN	0	-0.019	0.008	28.861	0.840	0.840	0.000	0.000	0.000	0.000
73	B	96	THR	0	0.020	0.001	31.367	-0.253	-0.253	0.000	0.000	0.000	0.000
74	B	97	MET	0	0.015	0.067	30.189	-0.052	-0.052	0.000	0.000	0.000	0.000
75	B	98	SER	0	-0.031	-0.037	33.803	0.261	0.261	0.000	0.000	0.000	0.000
76	B	99	THR	0	-0.015	-0.011	35.853	0.146	0.146	0.000	0.000	0.000	0.000
77	B	100	GLY	0	0.017	0.026	34.439	-0.256	-0.256	0.000	0.000	0.000	0.000
78	B	101	ALA	0	-0.009	-0.026	29.591	0.059	0.059	0.000	0.000	0.000	0.000
79	B	102	VAL	0	0.014	0.007	29.603	-0.303	-0.303	0.000	0.000	0.000	0.000
80	B	103	ALA	0	0.051	0.029	27.200	-0.043	-0.043	0.000	0.000	0.000	0.000
81	B	104	PRO	0	-0.042	-0.002	25.168	-0.099	-0.099	0.000	0.000	0.000	0.000
82	B	105	THR	0	0.022	0.017	20.325	-0.410	-0.410	0.000	0.000	0.000	0.000
83	B	106	ILE	0	-0.053	-0.018	19.521	0.354	0.354	0.000	0.000	0.000	0.000
84	B	107	PHE	0	0.038	0.009	17.609	-0.893	-0.893	0.000	0.000	0.000	0.000
85	B	108	TYR	0	-0.001	0.001	16.425	1.234	1.234	0.000	0.000	0.000	0.000
86	B	109	PHE	0	0.030	-0.004	17.719	-0.885	-0.885	0.000	0.000	0.000	0.000
87	B	110	ALA	0	0.051	0.020	16.639	0.706	0.706	0.000	0.000	0.000	0.000
88	B	111	PRO	0	-0.031	-0.014	18.464	0.597	0.597	0.000	0.000	0.000	0.000
89	B	112	LYS	1	0.834	0.923	21.178	12.904	12.904	0.000	0.000	0.000	0.000
90	B	113	SER	0	-0.053	-0.015	21.391	0.374	0.374	0.000	0.000	0.000	0.000
91	B	114	VAL	0	-0.016	0.006	22.397	0.415	0.415	0.000	0.000	0.000	0.000
92	B	115	TRP	0	0.020	0.006	17.593	-0.772	-0.772	0.000	0.000	0.000	0.000
93	B	116	ILE	0	-0.024	-0.016	22.280	0.882	0.882	0.000	0.000	0.000	0.000
94	B	117	LEU	0	0.020	0.011	23.037	-0.518	-0.518	0.000	0.000	0.000	0.000
95	B	118	ALA	0	0.028	0.011	24.582	0.621	0.621	0.000	0.000	0.000	0.000
96	B	119	TYR	0	-0.024	-0.002	26.290	-0.067	-0.067	0.000	0.000	0.000	0.000
97	B	120	GLN	0	0.079	0.038	28.726	0.033	0.033	0.000	0.000	0.000	0.000
98	B	121	TRP	0	-0.011	-0.015	31.590	0.076	0.076	0.000	0.000	0.000	0.000
99	B	122	GLY	0	0.037	0.034	34.638	0.154	0.154	0.000	0.000	0.000	0.000
100	B	123	PRO	0	-0.077	-0.038	35.851	0.164	0.164	0.000	0.000	0.000	0.000
101	B	124	TYR	0	-0.023	-0.011	34.778	0.257	0.257	0.000	0.000	0.000	0.000
102	B	125	ALA	0	0.003	0.009	34.943	-0.163	-0.163	0.000	0.000	0.000	0.000
103	B	126	PHE	0	0.044	0.022	29.692	-0.195	-0.195	0.000	0.000	0.000	0.000
104	B	127	SER	0	-0.030	-0.010	31.221	0.310	0.310	0.000	0.000	0.000	0.000
105	B	128	TYR	0	0.008	-0.001	27.659	-0.479	-0.479	0.000	0.000	0.000	0.000
106	B	129	ARG	1	0.830	0.917	28.530	10.279	10.279	0.000	0.000	0.000	0.000
107	B	130	THR	0	0.020	0.003	27.159	-0.454	-0.454	0.000	0.000	0.000	0.000
108	B	131	SER	0	0.038	-0.010	26.537	0.385	0.385	0.000	0.000	0.000	0.000
109	B	132	THR	0	0.000	-0.009	25.538	-0.430	-0.430	0.000	0.000	0.000	0.000
110	B	133	ASP	-1	-0.843	-0.914	25.763	-11.533	-11.533	0.000	0.000	0.000	0.000
111	B	134	PRO	0	0.026	0.020	22.359	0.317	0.317	0.000	0.000	0.000	0.000
112	B	135	SER	0	-0.018	-0.003	24.911	0.001	0.001	0.000	0.000	0.000	0.000
113	B	136	ASN	0	0.026	0.028	25.776	0.377	0.377	0.000	0.000	0.000	0.000
114	B	137	ALA	0	0.040	0.020	29.195	-0.007	-0.007	0.000	0.000	0.000	0.000
115	B	138	ASN	0	-0.023	-0.016	30.102	0.268	0.268	0.000	0.000	0.000	0.000
116	B	139	GLY	0	0.014	0.023	31.096	0.293	0.293	0.000	0.000	0.000	0.000
117	B	140	TRP	0	-0.058	-0.016	24.262	-0.247	-0.247	0.000	0.000	0.000	0.000
118	B	141	SER	0	0.005	0.012	31.226	0.214	0.214	0.000	0.000	0.000	0.000
119	B	142	SER	0	0.007	-0.012	33.203	-0.065	-0.065	0.000	0.000	0.000	0.000
120	B	143	PRO	0	-0.026	-0.005	33.704	-0.151	-0.151	0.000	0.000	0.000	0.000
121	B	144	GLN	0	-0.016	0.002	31.840	0.397	0.397	0.000	0.000	0.000	0.000
122	B	145	PRO	0	-0.012	-0.005	32.944	-0.191	-0.191	0.000	0.000	0.000	0.000
123	B	146	LEU	0	0.002	0.004	26.488	-0.166	-0.166	0.000	0.000	0.000	0.000
124	B	147	PHE	0	0.021	0.000	30.776	-0.112	-0.112	0.000	0.000	0.000	0.000
125	B	148	THR	0	-0.053	-0.047	32.719	0.262	0.262	0.000	0.000	0.000	0.000
126	B	149	GLY	0	0.028	0.018	35.502	0.286	0.286	0.000	0.000	0.000	0.000
127	B	150	THR	0	-0.091	-0.039	36.835	-0.051	-0.051	0.000	0.000	0.000	0.000
128	B	151	ILE	0	0.021	0.021	33.868	-0.089	-0.089	0.000	0.000	0.000	0.000
129	B	152	SER	0	-0.020	-0.010	37.463	0.132	0.132	0.000	0.000	0.000	0.000
130	B	153	GLY	0	0.012	0.002	38.465	-0.153	-0.153	0.000	0.000	0.000	0.000
131	B	154	SER	0	0.001	-0.014	36.135	-0.129	-0.129	0.000	0.000	0.000	0.000
132	B	155	SER	0	-0.022	-0.016	38.355	0.270	0.270	0.000	0.000	0.000	0.000
133	B	156	THR	0	-0.012	-0.013	35.289	0.131	0.131	0.000	0.000	0.000	0.000
134	B	157	GLY	0	-0.027	0.004	37.199	0.035	0.035	0.000	0.000	0.000	0.000
135	B	158	VAL	0	-0.036	-0.019	32.168	-0.102	-0.102	0.000	0.000	0.000	0.000
136	B	159	ILE	0	-0.032	-0.010	30.154	0.175	0.175	0.000	0.000	0.000	0.000
137	B	160	ASP	-1	-0.776	-0.904	25.983	-11.400	-11.400	0.000	0.000	0.000	0.000
138	B	161	GLN	0	-0.033	-0.031	24.744	-0.453	-0.453	0.000	0.000	0.000	0.000
139	B	162	THR	0	0.026	0.018	19.890	-0.459	-0.459	0.000	0.000	0.000	0.000
140	B	163	VAL	0	-0.047	-0.030	20.750	0.522	0.522	0.000	0.000	0.000	0.000
141	B	164	ILE	0	0.000	0.015	14.936	-0.710	-0.710	0.000	0.000	0.000	0.000
142	B	165	GLY	0	0.020	0.003	17.144	1.139	1.139	0.000	0.000	0.000	0.000
143	B	166	ASP	-1	-0.837	-0.923	15.960	-17.659	-17.659	0.000	0.000	0.000	0.000
144	B	167	SER	0	-0.060	-0.037	16.395	-0.302	-0.302	0.000	0.000	0.000	0.000
145	B	168	GLU	-1	-0.918	-0.947	17.815	-14.600	-14.600	0.000	0.000	0.000	0.000
146	B	169	ASN	0	-0.064	-0.039	20.878	1.317	1.317	0.000	0.000	0.000	0.000
147	B	170	MET	0	0.012	0.017	20.532	-1.282	-1.282	0.000	0.000	0.000	0.000
148	B	171	TYR	0	-0.055	-0.052	20.490	1.128	1.128	0.000	0.000	0.000	0.000
149	B	172	LEU	0	-0.030	0.004	22.653	-0.373	-0.373	0.000	0.000	0.000	0.000
150	B	173	PHE	0	0.004	-0.013	21.085	0.264	0.264	0.000	0.000	0.000	0.000
151	B	174	PHE	0	0.007	0.006	24.726	0.036	0.036	0.000	0.000	0.000	0.000
152	B	175	ALA	0	0.044	0.030	27.093	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	176	GLY	0	0.057	0.011	29.266	0.204	0.204	0.000	0.000	0.000	0.000
154	B	177	ASP	0	-0.027	-0.023	32.163	0.456	0.456	0.000	0.000	0.000	0.000
155	B	178	ASN	0	-0.046	-0.049	33.332	0.029	0.029	0.000	0.000	0.000	0.000
156	B	179	GLY	0	0.036	0.033	32.255	0.188	0.188	0.000	0.000	0.000	0.000
157	B	180	HIS	0	-0.007	0.009	31.261	-0.297	-0.297	0.000	0.000	0.000	0.000
158	B	181	ILE	0	0.007	0.006	24.756	-0.126	-0.126	0.000	0.000	0.000	0.000
159	B	182	TYR	0	0.003	-0.001	28.233	0.232	0.232	0.000	0.000	0.000	0.000
160	B	183	ARG	1	0.924	0.971	24.814	11.864	11.864	0.000	0.000	0.000	0.000
161	B	184	ALA	0	0.005	-0.001	26.940	0.568	0.568	0.000	0.000	0.000	0.000
162	B	185	SER	0	0.001	-0.013	25.865	-0.543	-0.543	0.000	0.000	0.000	0.000
163	B	186	MET	0	-0.045	0.002	25.799	0.581	0.581	0.000	0.000	0.000	0.000
164	B	187	PRO	0	0.089	0.048	25.245	-0.655	-0.655	0.000	0.000	0.000	0.000
165	B	188	ILE	0	-0.025	-0.011	19.153	0.232	0.232	0.000	0.000	0.000	0.000
166	B	189	GLY	0	-0.035	-0.020	23.516	-0.031	-0.031	0.000	0.000	0.000	0.000
167	B	190	ASP	-1	-0.903	-0.959	26.163	-10.560	-10.560	0.000	0.000	0.000	0.000
168	B	191	PHE	0	-0.012	0.014	23.546	0.244	0.244	0.000	0.000	0.000	0.000
169	B	192	PRO	0	-0.020	-0.047	25.419	-0.178	-0.178	0.000	0.000	0.000	0.000
170	B	193	GLY	0	0.013	0.012	27.250	0.405	0.405	0.000	0.000	0.000	0.000
171	B	194	SER	0	-0.030	-0.007	29.294	-0.264	-0.264	0.000	0.000	0.000	0.000
172	B	195	PHE	0	0.025	0.012	24.517	0.060	0.060	0.000	0.000	0.000	0.000
173	B	196	GLY	0	-0.013	0.012	30.661	0.158	0.158	0.000	0.000	0.000	0.000
174	B	197	SER	0	-0.016	-0.012	34.493	-0.082	-0.082	0.000	0.000	0.000	0.000
175	B	198	ALA	0	0.024	0.012	35.021	0.136	0.136	0.000	0.000	0.000	0.000
176	B	199	SER	0	-0.003	-0.007	31.189	-0.289	-0.289	0.000	0.000	0.000	0.000
177	B	200	THR	0	-0.065	-0.032	29.999	0.255	0.255	0.000	0.000	0.000	0.000
178	B	201	ILE	0	0.004	0.012	30.025	-0.310	-0.310	0.000	0.000	0.000	0.000
179	B	202	VAL	0	-0.044	-0.030	25.206	0.036	0.036	0.000	0.000	0.000	0.000
180	B	203	LEU	0	-0.030	-0.006	24.041	-0.210	-0.210	0.000	0.000	0.000	0.000
181	B	204	SER	0	0.004	-0.015	28.571	0.193	0.193	0.000	0.000	0.000	0.000
182	B	205	ASP	-1	-0.792	-0.865	30.404	-10.232	-10.232	0.000	0.000	0.000	0.000
183	B	206	SER	0	-0.040	-0.037	32.666	0.253	0.253	0.000	0.000	0.000	0.000
184	B	207	THR	0	0.030	-0.006	33.193	-0.282	-0.282	0.000	0.000	0.000	0.000
185	B	208	ASN	0	0.017	0.005	32.991	-0.161	-0.161	0.000	0.000	0.000	0.000
186	B	209	ASN	0	-0.045	-0.015	30.293	-0.244	-0.244	0.000	0.000	0.000	0.000
187	B	210	LEU	0	-0.026	-0.001	26.500	-0.508	-0.508	0.000	0.000	0.000	0.000
188	B	211	PHE	0	-0.034	0.010	29.151	0.292	0.292	0.000	0.000	0.000	0.000
189	B	212	GLU	-1	-0.771	-0.862	28.532	-9.766	-9.766	0.000	0.000	0.000	0.000
190	B	213	ALA	0	0.005	-0.014	24.237	-0.348	-0.348	0.000	0.000	0.000	0.000
191	B	214	VAL	0	-0.058	-0.018	22.354	-0.375	-0.375	0.000	0.000	0.000	0.000
192	B	215	GLU	-1	-0.842	-0.909	17.936	-15.309	-15.309	0.000	0.000	0.000	0.000
193	B	216	VAL	0	-0.045	-0.042	17.133	-0.085	-0.085	0.000	0.000	0.000	0.000
194	B	217	TYR	0	0.033	-0.011	11.932	-0.165	-0.165	0.000	0.000	0.000	0.000
195	B	218	THR	0	-0.011	-0.024	9.821	1.278	1.278	0.000	0.000	0.000	0.000
196	B	219	VAL	0	-0.022	-0.017	7.906	-2.237	-2.237	0.000	0.000	0.000	0.000
198	B	221	GLY	0	-0.002	-0.009	5.593	-3.711	-3.711	0.000	0.000	0.000	0.000
199	B	222	GLN	0	-0.031	-0.019	6.320	1.278	1.278	0.000	0.000	0.000	0.000
200	B	223	ASN	0	-0.069	-0.026	9.442	3.054	3.054	0.000	0.000	0.000	0.000
201	B	224	GLN	0	0.000	0.007	11.687	1.026	1.026	0.000	0.000	0.000	0.000
202	B	225	TYR	0	0.010	0.013	12.115	-1.596	-1.596	0.000	0.000	0.000	0.000
203	B	226	LEU	0	-0.009	-0.008	12.809	0.884	0.884	0.000	0.000	0.000	0.000
204	B	227	MET	0	-0.012	0.010	14.981	0.257	0.257	0.000	0.000	0.000	0.000
205	B	228	ILE	0	-0.008	-0.010	16.900	0.050	0.050	0.000	0.000	0.000	0.000
206	B	229	VAL	0	0.021	0.007	19.653	0.268	0.268	0.000	0.000	0.000	0.000
207	B	230	GLU	-1	-0.736	-0.805	23.399	-11.509	-11.509	0.000	0.000	0.000	0.000
208	B	231	ALA	0	-0.016	-0.014	25.734	0.368	0.368	0.000	0.000	0.000	0.000
209	B	232	ILE	0	-0.045	-0.035	28.624	-0.030	-0.030	0.000	0.000	0.000	0.000
210	B	233	GLY	0	0.002	0.000	31.396	0.109	0.109	0.000	0.000	0.000	0.000
211	B	234	ALA	0	-0.061	-0.041	32.220	0.229	0.229	0.000	0.000	0.000	0.000
212	B	235	ASN	0	-0.134	-0.084	31.969	0.424	0.424	0.000	0.000	0.000	0.000
213	B	236	GLY	0	0.015	0.005	31.457	0.008	0.008	0.000	0.000	0.000	0.000
214	B	237	ARG	1	0.730	0.845	28.183	10.161	10.161	0.000	0.000	0.000	0.000
215	B	238	TYR	0	0.005	-0.002	25.119	-0.225	-0.225	0.000	0.000	0.000	0.000
216	B	239	PHE	0	0.060	0.037	21.187	0.109	0.109	0.000	0.000	0.000	0.000
217	B	240	ARG	1	0.789	0.879	22.771	11.390	11.390	0.000	0.000	0.000	0.000
218	B	241	SER	0	0.020	-0.012	17.939	-0.082	-0.082	0.000	0.000	0.000	0.000
219	B	242	PHE	0	0.002	-0.003	19.311	0.732	0.732	0.000	0.000	0.000	0.000
220	B	243	THR	0	-0.027	-0.007	16.043	-0.986	-0.986	0.000	0.000	0.000	0.000
221	B	244	ALA	0	0.047	0.026	17.215	1.105	1.105	0.000	0.000	0.000	0.000
222	B	245	SER	0	0.016	0.001	16.747	-1.121	-1.121	0.000	0.000	0.000	0.000
223	B	246	SER	0	0.014	-0.004	17.930	-0.158	-0.158	0.000	0.000	0.000	0.000
224	B	247	LEU	0	0.039	0.038	17.048	0.614	0.614	0.000	0.000	0.000	0.000
225	B	248	GLY	0	0.032	0.013	20.565	0.644	0.644	0.000	0.000	0.000	0.000
226	B	249	GLY	0	-0.033	-0.006	22.820	0.724	0.724	0.000	0.000	0.000	0.000
227	B	250	THR	0	-0.037	-0.028	24.252	0.052	0.052	0.000	0.000	0.000	0.000
228	B	251	TRP	0	0.038	0.016	17.718	-0.707	-0.707	0.000	0.000	0.000	0.000
229	B	252	THR	0	-0.017	-0.008	21.587	0.862	0.862	0.000	0.000	0.000	0.000
230	B	253	ALA	0	-0.001	-0.005	21.409	-0.662	-0.662	0.000	0.000	0.000	0.000
231	B	254	GLN	0	0.028	0.046	15.164	-0.160	-0.160	0.000	0.000	0.000	0.000
232	B	255	ALA	0	-0.019	0.012	19.688	0.569	0.569	0.000	0.000	0.000	0.000
233	B	256	SER	0	0.019	-0.007	21.556	0.127	0.127	0.000	0.000	0.000	0.000
234	B	257	THR	0	0.000	-0.005	25.225	0.385	0.385	0.000	0.000	0.000	0.000
235	B	258	GLU	-1	-0.733	-0.850	26.095	-10.080	-10.080	0.000	0.000	0.000	0.000
236	B	259	SER	0	-0.044	-0.025	27.387	-0.186	-0.186	0.000	0.000	0.000	0.000
237	B	260	ASN	0	-0.019	-0.011	22.321	-0.432	-0.432	0.000	0.000	0.000	0.000
238	B	261	PRO	0	-0.007	0.028	22.797	-0.168	-0.168	0.000	0.000	0.000	0.000
239	B	262	PHE	0	0.036	0.005	14.636	-0.361	-0.361	0.000	0.000	0.000	0.000
240	B	263	ALA	0	0.017	0.008	18.779	-0.548	-0.548	0.000	0.000	0.000	0.000
241	B	264	GLY	0	0.078	0.024	20.893	0.482	0.482	0.000	0.000	0.000	0.000
242	B	265	LYS	1	0.908	0.955	24.404	9.330	9.330	0.000	0.000	0.000	0.000
243	B	266	ALA	0	-0.028	-0.005	25.971	0.124	0.124	0.000	0.000	0.000	0.000
244	B	267	ASN	0	-0.021	-0.027	20.471	0.245	0.245	0.000	0.000	0.000	0.000
245	B	268	SER	0	0.055	0.028	21.137	-0.520	-0.520	0.000	0.000	0.000	0.000
246	B	269	GLY	0	0.058	0.030	21.611	-0.371	-0.371	0.000	0.000	0.000	0.000
247	B	270	ALA	0	-0.037	-0.013	23.747	0.170	0.170	0.000	0.000	0.000	0.000
248	B	271	THR	0	-0.014	-0.022	25.542	0.240	0.240	0.000	0.000	0.000	0.000
249	B	272	TRP	0	-0.010	0.000	25.172	0.702	0.702	0.000	0.000	0.000	0.000
250	B	273	THR	0	0.009	-0.006	26.822	0.435	0.435	0.000	0.000	0.000	0.000
251	B	274	ASN	0	-0.002	0.001	29.345	-0.143	-0.143	0.000	0.000	0.000	0.000
252	B	275	ASP	-1	-0.787	-0.858	28.927	-10.061	-10.061	0.000	0.000	0.000	0.000
253	B	276	ILE	0	-0.041	-0.004	22.097	-0.167	-0.167	0.000	0.000	0.000	0.000
254	B	277	SER	0	-0.054	-0.051	25.277	0.083	0.083	0.000	0.000	0.000	0.000
255	B	278	SER	0	0.005	-0.036	23.918	-0.636	-0.636	0.000	0.000	0.000	0.000
256	B	279	GLY	0	-0.040	-0.014	21.239	0.314	0.314	0.000	0.000	0.000	0.000
257	B	280	ASP	-1	-0.710	-0.814	16.264	-18.685	-18.685	0.000	0.000	0.000	0.000
258	B	281	LEU	0	-0.032	-0.014	12.459	-0.118	-0.118	0.000	0.000	0.000	0.000
259	B	282	VAL	0	-0.040	-0.026	10.926	0.287	0.287	0.000	0.000	0.000	0.000
260	B	283	ARG	1	0.813	0.921	10.127	16.842	16.842	0.000	0.000	0.000	0.000
261	B	284	THR	0	0.006	-0.013	7.016	2.866	2.866	0.000	0.000	0.000	0.000
262	B	285	ASN	0	-0.021	-0.010	8.825	3.394	3.394	0.000	0.000	0.000	0.000
263	B	286	PRO	0	0.015	0.003	10.573	0.602	0.602	0.000	0.000	0.000	0.000
264	B	287	ASP	-1	-0.822	-0.871	12.371	-23.370	-23.370	0.000	0.000	0.000	0.000
265	B	288	GLN	0	0.090	0.023	14.654	0.090	0.090	0.000	0.000	0.000	0.000
266	B	289	THR	0	-0.057	-0.030	11.559	-0.235	-0.235	0.000	0.000	0.000	0.000
267	B	290	GLN	0	0.002	0.006	13.249	-1.474	-1.474	0.000	0.000	0.000	0.000
268	B	291	THR	0	-0.014	-0.020	6.804	-0.720	-0.720	0.000	0.000	0.000	0.000
269	B	292	ILE	0	-0.014	-0.004	7.794	0.163	0.163	0.000	0.000	0.000	0.000
273	B	297	LEU	0	0.007	0.020	6.882	2.196	2.196	0.000	0.000	0.000	0.000
274	B	298	GLN	0	0.000	-0.022	9.966	1.416	1.416	0.000	0.000	0.000	0.000
275	B	299	PHE	0	-0.027	-0.010	12.736	-0.693	-0.693	0.000	0.000	0.000	0.000
276	B	300	LEU	0	-0.013	0.010	15.950	0.833	0.833	0.000	0.000	0.000	0.000
277	B	301	TYR	0	-0.012	-0.012	18.588	0.420	0.420	0.000	0.000	0.000	0.000
278	B	302	GLN	0	0.048	0.022	21.753	0.362	0.362	0.000	0.000	0.000	0.000
279	B	303	GLY	0	0.020	0.001	25.571	0.010	0.010	0.000	0.000	0.000	0.000
280	B	304	ARG	1	0.832	0.894	27.726	9.389	9.389	0.000	0.000	0.000	0.000
281	B	305	SER	0	0.027	0.011	31.431	-0.083	-0.083	0.000	0.000	0.000	0.000
282	B	306	THR	0	0.017	0.022	32.557	0.197	0.197	0.000	0.000	0.000	0.000
283	B	307	SER	0	-0.046	-0.008	34.839	0.090	0.090	0.000	0.000	0.000	0.000
284	B	308	SER	0	-0.028	-0.021	35.348	0.180	0.180	0.000	0.000	0.000	0.000
285	B	309	GLY	0	0.020	-0.008	37.990	-0.071	-0.071	0.000	0.000	0.000	0.000
286	B	310	GLY	0	-0.019	-0.004	39.940	0.040	0.040	0.000	0.000	0.000	0.000
287	B	311	ASP	-1	-0.832	-0.913	40.824	-7.751	-7.751	0.000	0.000	0.000	0.000
288	B	312	TYR	0	0.108	0.050	31.533	-0.099	-0.099	0.000	0.000	0.000	0.000
289	B	313	ASN	0	-0.027	-0.016	36.331	-0.455	-0.455	0.000	0.000	0.000	0.000
290	B	314	LEU	0	-0.028	-0.018	37.741	-0.070	-0.070	0.000	0.000	0.000	0.000
291	B	315	LEU	0	-0.054	0.006	34.992	0.003	0.003	0.000	0.000	0.000	0.000
292	B	316	PRO	0	-0.006	0.003	34.729	-0.197	-0.197	0.000	0.000	0.000	0.000
293	B	317	TYR	0	-0.070	-0.058	29.429	-0.060	-0.060	0.000	0.000	0.000	0.000
294	B	318	GLN	0	0.017	0.018	28.631	0.314	0.314	0.000	0.000	0.000	0.000
295	B	319	PRO	0	0.021	0.019	23.263	-0.117	-0.117	0.000	0.000	0.000	0.000
296	B	320	GLY	0	0.003	0.008	22.795	0.416	0.416	0.000	0.000	0.000	0.000
297	B	321	LEU	0	-0.004	0.000	15.220	-0.364	-0.364	0.000	0.000	0.000	0.000
298	B	322	LEU	0	-0.048	-0.009	17.427	0.557	0.557	0.000	0.000	0.000	0.000
299	B	323	THR	0	0.018	0.004	12.446	-1.473	-1.473	0.000	0.000	0.000	0.000
300	B	324	LEU	0	0.012	0.013	11.086	1.251	1.251	0.000	0.000	0.000	0.000
301	B	325	ALA	-1	-0.838	-0.899	14.023	-17.237	-17.237	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:24:SER)