FMO DATABASE

FMODB ID: N8Y1Q

Calculation Name: 6EBO-B-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol | calcium ion

Ligand 3-letter code: GOL | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6EBO

Chain ID: B

ChEMBL ID:

UniProt ID: F2I8X9

Base Structure: X-ray

Registration Date: 2025-10-04

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	303
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4660498.195205
FMO2-HF: Nuclear repulsion	4539600.87006
FMO2-HF: Total energy	-120897.325145
FMO2-MP2: Total energy	-121255.507691

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:4:ASN)

Summations of interaction energy for fragment #1(A:4:ASN)

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.
-159.917	-153.628	18.488	-13.232	-11.545	-0.125

Interaction energy analysis for fragmet #1(A:4:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.759 / q_NPA : 0.869

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	6	TYR	0	0.020	0.027	2.054	-4.496	-3.066	4.724	-2.421	-3.733	0.015
4	A	7	ASP	-1	-0.784	-0.897	1.757	-128.763	-124.260	13.766	-10.750	-7.519	-0.140
5	A	8	ARG	1	0.899	0.968	4.144	48.519	48.795	-0.001	-0.057	-0.218	0.000
28	A	31	LYS	1	0.818	0.893	4.413	27.654	27.734	-0.001	-0.004	-0.075	0.000
6	A	9	SER	0	-0.021	-0.029	6.292	4.460	4.460	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.048	0.053	8.833	-1.409	-1.409	0.000	0.000	0.000	0.000
8	A	11	SER	0	-0.012	-0.020	11.218	0.432	0.432	0.000	0.000	0.000	0.000
9	A	12	PRO	0	0.021	-0.018	12.463	0.532	0.532	0.000	0.000	0.000	0.000
10	A	13	VAL	0	-0.016	0.010	15.739	0.721	0.721	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.828	-0.925	12.569	-22.401	-22.401	0.000	0.000	0.000	0.000
12	A	15	TYR	0	0.021	0.002	15.641	0.414	0.414	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.054	-0.026	17.290	0.649	0.649	0.000	0.000	0.000	0.000
14	A	17	TYR	0	-0.041	-0.029	20.090	0.705	0.705	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.050	-0.008	18.041	0.360	0.360	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.796	-0.886	14.968	-19.487	-19.487	0.000	0.000	0.000	0.000
17	A	20	GLN	0	-0.052	-0.032	16.658	-0.338	-0.338	0.000	0.000	0.000	0.000
18	A	21	SER	0	-0.097	-0.059	14.490	-0.482	-0.482	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.020	-0.010	9.135	-3.412	-3.412	0.000	0.000	0.000	0.000
20	A	23	ASN	0	0.002	-0.006	12.027	1.702	1.702	0.000	0.000	0.000	0.000
21	A	24	MET	0	0.007	0.018	11.414	-1.462	-1.462	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.767	0.892	6.278	28.129	28.129	0.000	0.000	0.000	0.000
23	A	26	ALA	0	-0.005	-0.008	9.769	1.434	1.434	0.000	0.000	0.000	0.000
24	A	27	ILE	0	-0.021	-0.002	9.452	-1.288	-1.288	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.005	-0.019	5.929	2.070	2.070	0.000	0.000	0.000	0.000
26	A	29	TRP	0	0.064	0.013	9.600	-0.764	-0.764	0.000	0.000	0.000	0.000
27	A	30	ASN	0	-0.031	-0.003	9.220	1.338	1.338	0.000	0.000	0.000	0.000
29	A	32	ILE	0	0.048	0.047	7.952	-1.009	-1.009	0.000	0.000	0.000	0.000
30	A	33	VAL	0	-0.016	-0.013	8.269	-1.055	-1.055	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.772	-0.861	10.620	-16.313	-16.313	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.904	-0.955	14.449	-16.574	-16.574	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.866	0.925	16.776	13.641	13.641	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.724	-0.804	15.693	-15.766	-15.766	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.019	-0.010	16.135	0.471	0.471	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.882	-0.926	18.374	-11.467	-11.467	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.005	0.002	21.464	0.622	0.622	0.000	0.000	0.000	0.000
38	A	41	TRP	0	0.022	0.007	19.812	0.439	0.439	0.000	0.000	0.000	0.000
39	A	42	ASN	0	0.006	0.010	20.600	0.329	0.329	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.914	0.970	23.545	10.773	10.773	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.022	-0.004	24.472	0.391	0.391	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.055	-0.027	23.817	0.323	0.323	0.000	0.000	0.000	0.000
43	A	46	GLN	0	-0.046	-0.035	25.990	0.023	0.023	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.033	-0.006	29.006	0.411	0.411	0.000	0.000	0.000	0.000
45	A	48	PHE	0	0.013	0.003	30.226	0.206	0.206	0.000	0.000	0.000	0.000
46	A	49	TRP	0	-0.056	-0.039	31.937	0.321	0.321	0.000	0.000	0.000	0.000
47	A	50	LEU	0	0.019	0.004	35.577	-0.099	-0.099	0.000	0.000	0.000	0.000
48	A	51	PRO	0	0.039	0.017	38.288	0.099	0.099	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.826	-0.917	41.631	-6.955	-6.955	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.103	-0.044	39.955	0.175	0.175	0.000	0.000	0.000	0.000
51	A	54	ILE	0	0.009	0.015	42.317	0.020	0.020	0.000	0.000	0.000	0.000
52	A	55	PRO	0	-0.005	0.013	45.340	0.055	0.055	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.057	0.009	47.398	0.106	0.106	0.000	0.000	0.000	0.000
54	A	57	SER	0	0.029	0.016	50.154	0.065	0.065	0.000	0.000	0.000	0.000
55	A	58	ASN	0	-0.069	-0.045	52.193	0.186	0.186	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.731	-0.828	51.006	-5.926	-5.926	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.034	0.030	54.405	0.073	0.073	0.000	0.000	0.000	0.000
58	A	61	PRO	0	-0.046	-0.027	57.230	0.072	0.072	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.003	-0.010	56.342	0.012	0.012	0.000	0.000	0.000	0.000
60	A	63	TRP	0	0.040	0.015	54.291	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	64	ASN	0	0.003	-0.010	58.117	0.017	0.017	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.954	-0.956	61.150	-4.965	-4.965	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.076	-0.028	56.977	0.011	0.011	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.828	-0.908	61.202	-4.949	-4.949	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.862	-0.947	61.077	-4.947	-4.947	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.904	-0.933	60.412	-5.006	-5.006	0.000	0.000	0.000	0.000
67	A	70	TRP	0	-0.030	-0.042	56.330	-0.192	-0.192	0.000	0.000	0.000	0.000
68	A	71	GLN	0	-0.018	0.003	56.603	-0.149	-0.149	0.000	0.000	0.000	0.000
69	A	72	GLN	0	0.000	0.010	55.654	-0.087	-0.087	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.026	0.001	54.025	-0.138	-0.138	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.020	0.000	51.210	-0.158	-0.158	0.000	0.000	0.000	0.000
72	A	75	THR	0	0.015	-0.006	50.783	-0.159	-0.159	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.858	0.929	50.512	5.335	5.335	0.000	0.000	0.000	0.000
74	A	77	THR	0	-0.045	-0.026	47.761	-0.152	-0.152	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.008	-0.016	46.175	-0.171	-0.171	0.000	0.000	0.000	0.000
76	A	79	THR	0	0.023	0.024	45.443	-0.191	-0.191	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.031	0.010	45.570	-0.125	-0.125	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.079	-0.031	42.355	-0.176	-0.176	0.000	0.000	0.000	0.000
79	A	82	THR	0	0.010	-0.016	41.180	-0.216	-0.216	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.001	0.031	40.837	-0.205	-0.205	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.016	-0.009	39.346	-0.191	-0.191	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.748	-0.884	36.636	-8.253	-8.253	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.030	-0.028	35.929	-0.249	-0.249	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.024	0.007	36.024	-0.214	-0.214	0.000	0.000	0.000	0.000
85	A	88	GLN	0	0.005	-0.007	30.285	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.070	-0.041	31.655	-0.300	-0.300	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.051	-0.051	31.306	-0.235	-0.235	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.028	-0.017	31.735	-0.124	-0.124	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.027	-0.001	30.137	-0.323	-0.323	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.814	-0.915	27.258	-10.429	-10.429	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.001	-0.015	25.796	-0.566	-0.566	0.000	0.000	0.000	0.000
92	A	95	ALA	0	-0.040	-0.004	25.401	-0.437	-0.437	0.000	0.000	0.000	0.000
93	A	96	GLN	0	-0.069	-0.040	23.759	-0.768	-0.768	0.000	0.000	0.000	0.000
94	A	97	ILE	0	0.000	0.023	20.322	-0.698	-0.698	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.939	0.969	19.570	11.094	11.094	0.000	0.000	0.000	0.000
96	A	99	ASN	0	0.024	0.019	19.823	-0.810	-0.810	0.000	0.000	0.000	0.000
97	A	100	SER	0	-0.044	-0.023	16.862	0.145	0.145	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.049	-0.029	15.421	-0.571	-0.571	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.052	-0.054	12.399	-1.279	-1.279	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.780	-0.905	8.757	-23.171	-23.171	0.000	0.000	0.000	0.000
101	A	104	GLN	0	0.020	0.001	11.069	0.564	0.564	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.725	-0.857	15.363	-14.271	-14.271	0.000	0.000	0.000	0.000
103	A	106	GLN	0	-0.006	0.007	14.346	0.310	0.310	0.000	0.000	0.000	0.000
104	A	107	VAL	0	-0.016	-0.012	16.959	0.596	0.596	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.014	0.006	18.678	0.621	0.621	0.000	0.000	0.000	0.000
106	A	109	TYR	0	0.030	-0.007	21.449	0.318	0.318	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.009	0.011	22.671	0.464	0.464	0.000	0.000	0.000	0.000
108	A	111	ASN	0	-0.026	-0.017	23.922	0.472	0.472	0.000	0.000	0.000	0.000
109	A	112	PHE	0	-0.009	-0.002	25.197	0.309	0.309	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.061	0.039	27.342	0.350	0.350	0.000	0.000	0.000	0.000
111	A	114	PHE	0	-0.024	0.010	28.550	0.377	0.377	0.000	0.000	0.000	0.000
112	A	115	MET	0	-0.013	0.000	29.354	0.294	0.294	0.000	0.000	0.000	0.000
113	A	116	VAL	0	0.003	-0.003	31.471	0.323	0.323	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.040	0.023	33.045	0.266	0.266	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.055	-0.032	33.910	0.307	0.307	0.000	0.000	0.000	0.000
116	A	119	HIS	0	-0.019	-0.010	33.405	0.284	0.284	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.059	0.041	37.570	0.230	0.230	0.000	0.000	0.000	0.000
118	A	121	ARG	1	0.824	0.909	38.843	7.189	7.189	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.047	-0.039	40.427	0.235	0.235	0.000	0.000	0.000	0.000
120	A	123	TYR	0	0.047	0.026	40.828	0.205	0.205	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.056	0.036	44.314	0.159	0.159	0.000	0.000	0.000	0.000
122	A	125	THR	0	-0.048	-0.028	43.873	0.100	0.100	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.008	0.010	45.294	0.132	0.132	0.000	0.000	0.000	0.000
124	A	127	PHE	0	0.035	-0.002	47.869	0.126	0.126	0.000	0.000	0.000	0.000
125	A	128	SER	0	-0.027	-0.012	49.511	0.114	0.114	0.000	0.000	0.000	0.000
126	A	129	THR	0	-0.092	-0.049	49.720	0.086	0.086	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.048	-0.025	52.164	0.094	0.094	0.000	0.000	0.000	0.000
128	A	131	CYS	0	-0.059	-0.005	53.567	0.070	0.070	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.019	-0.027	55.399	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	133	SER	0	-0.007	-0.034	55.550	-0.089	-0.089	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.818	-0.884	56.004	-5.230	-5.230	0.000	0.000	0.000	0.000
132	A	135	GLN	0	0.020	0.009	56.417	-0.090	-0.090	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.031	-0.015	50.893	-0.101	-0.101	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.975	-0.981	52.683	-5.621	-5.621	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.738	-0.854	54.378	-5.525	-5.525	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.008	-0.002	51.783	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	140	HIS	0	-0.039	-0.033	46.557	-0.151	-0.151	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.932	-0.961	51.194	-5.488	-5.488	0.000	0.000	0.000	0.000
139	A	142	TRP	0	0.011	0.000	50.911	-0.104	-0.104	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.031	-0.031	46.993	-0.074	-0.074	0.000	0.000	0.000	0.000
141	A	144	VAL	0	-0.084	-0.022	49.098	-0.154	-0.154	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.868	-0.935	50.452	-5.727	-5.727	0.000	0.000	0.000	0.000
143	A	146	ASN	0	-0.025	-0.006	51.254	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.852	-0.953	50.278	-6.374	-6.374	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.036	-0.009	49.430	-0.134	-0.134	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.013	0.004	45.670	-0.168	-0.168	0.000	0.000	0.000	0.000
147	A	150	GLN	0	0.004	-0.022	45.812	-0.335	-0.335	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.027	-0.019	44.870	-0.177	-0.177	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.810	0.903	42.756	6.756	6.756	0.000	0.000	0.000	0.000
150	A	153	PRO	0	0.034	0.013	39.859	-0.213	-0.213	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.866	0.936	39.854	6.349	6.349	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.009	0.001	41.151	-0.093	-0.093	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.011	-0.014	36.162	-0.195	-0.195	0.000	0.000	0.000	0.000
154	A	157	ILE	0	0.026	0.014	35.490	-0.294	-0.294	0.000	0.000	0.000	0.000
155	A	158	PRO	0	0.011	0.012	34.991	-0.260	-0.260	0.000	0.000	0.000	0.000
156	A	159	PHE	0	0.004	-0.007	32.198	-0.231	-0.231	0.000	0.000	0.000	0.000
157	A	160	TYR	0	-0.061	-0.023	30.114	-0.455	-0.455	0.000	0.000	0.000	0.000
158	A	161	THR	0	-0.058	-0.039	30.352	-0.183	-0.183	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.013	0.028	31.845	0.043	0.043	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.911	-0.953	27.459	-10.950	-10.950	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.833	-0.912	27.617	-10.983	-10.983	0.000	0.000	0.000	0.000
162	A	165	PRO	0	-0.019	-0.029	23.106	0.120	0.120	0.000	0.000	0.000	0.000
163	A	166	LEU	0	-0.030	-0.006	23.671	-0.189	-0.189	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.870	0.931	26.717	9.949	9.949	0.000	0.000	0.000	0.000
165	A	168	SER	0	0.028	0.017	27.036	0.182	0.182	0.000	0.000	0.000	0.000
166	A	169	LYS	1	0.854	0.941	21.779	13.045	13.045	0.000	0.000	0.000	0.000
167	A	170	ILE	0	-0.009	-0.007	27.239	0.177	0.177	0.000	0.000	0.000	0.000
168	A	171	ALA	0	0.012	0.008	30.432	0.248	0.248	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.009	-0.001	28.103	0.205	0.205	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.024	-0.007	29.574	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.014	-0.011	31.065	0.242	0.242	0.000	0.000	0.000	0.000
172	A	175	MET	0	0.021	0.015	33.898	0.343	0.343	0.000	0.000	0.000	0.000
173	A	176	PRO	0	-0.058	-0.027	31.327	0.220	0.220	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.023	0.006	34.345	0.132	0.132	0.000	0.000	0.000	0.000
175	A	178	PHE	0	-0.072	-0.047	35.413	0.157	0.157	0.000	0.000	0.000	0.000
176	A	179	LEU	0	0.018	0.003	38.350	0.175	0.175	0.000	0.000	0.000	0.000
177	A	180	LEU	0	0.051	0.037	37.749	0.151	0.151	0.000	0.000	0.000	0.000
178	A	181	TYR	0	-0.036	-0.017	37.594	0.135	0.135	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.040	0.015	42.720	0.139	0.139	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.015	0.014	45.006	0.178	0.178	0.000	0.000	0.000	0.000
181	A	184	PHE	0	0.003	-0.024	39.182	0.072	0.072	0.000	0.000	0.000	0.000
182	A	185	TYR	0	0.024	0.021	45.007	0.036	0.036	0.000	0.000	0.000	0.000
183	A	186	LEU	0	0.050	0.038	48.000	0.087	0.087	0.000	0.000	0.000	0.000
184	A	187	PRO	0	0.015	0.008	46.490	0.115	0.115	0.000	0.000	0.000	0.000
185	A	188	PHE	0	0.033	0.018	43.038	0.056	0.056	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.019	-0.017	49.121	0.105	0.105	0.000	0.000	0.000	0.000
187	A	190	LEU	0	0.032	0.014	52.314	0.129	0.129	0.000	0.000	0.000	0.000
188	A	191	SER	0	0.010	0.007	49.617	0.080	0.080	0.000	0.000	0.000	0.000
189	A	192	ALA	0	-0.071	-0.039	52.231	0.046	0.046	0.000	0.000	0.000	0.000
190	A	193	ARG	1	0.777	0.890	53.641	5.617	5.617	0.000	0.000	0.000	0.000
191	A	194	GLY	0	-0.022	-0.003	55.669	0.096	0.096	0.000	0.000	0.000	0.000
192	A	195	LYS	1	0.834	0.900	55.565	5.189	5.189	0.000	0.000	0.000	0.000
193	A	196	LEU	0	0.007	0.004	51.687	-0.098	-0.098	0.000	0.000	0.000	0.000
194	A	197	PRO	0	0.031	0.009	50.525	-0.131	-0.131	0.000	0.000	0.000	0.000
195	A	198	ASN	0	-0.037	-0.039	48.144	-0.170	-0.170	0.000	0.000	0.000	0.000
196	A	199	THR	0	0.000	-0.030	46.592	-0.174	-0.174	0.000	0.000	0.000	0.000
197	A	200	SER	0	-0.004	-0.021	45.727	-0.166	-0.166	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.832	-0.892	43.939	-6.738	-6.738	0.000	0.000	0.000	0.000
199	A	202	ILE	0	-0.019	-0.004	41.614	-0.223	-0.223	0.000	0.000	0.000	0.000
200	A	203	ILE	0	-0.031	-0.008	40.780	-0.211	-0.211	0.000	0.000	0.000	0.000
201	A	204	ARG	1	0.851	0.896	40.391	6.519	6.519	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.057	-0.021	37.397	-0.252	-0.252	0.000	0.000	0.000	0.000
203	A	206	ILE	0	0.010	0.003	36.196	-0.274	-0.274	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.015	-0.004	35.713	-0.277	-0.277	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.895	0.962	33.384	8.249	8.249	0.000	0.000	0.000	0.000
206	A	209	ASP	-1	-0.815	-0.886	31.451	-9.207	-9.207	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.805	0.878	31.053	8.048	8.048	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.024	-0.009	32.324	-0.200	-0.200	0.000	0.000	0.000	0.000
209	A	212	ILE	0	-0.017	-0.006	26.676	-0.309	-0.309	0.000	0.000	0.000	0.000
210	A	213	HIS	0	0.011	0.000	27.711	-0.135	-0.135	0.000	0.000	0.000	0.000
211	A	214	ASN	0	0.033	0.018	28.382	-0.228	-0.228	0.000	0.000	0.000	0.000
212	A	215	PHE	0	-0.018	-0.001	24.720	-0.319	-0.319	0.000	0.000	0.000	0.000
213	A	216	TYR	0	-0.050	-0.060	18.784	-0.356	-0.356	0.000	0.000	0.000	0.000
214	A	217	SER	0	0.024	0.011	24.132	-0.617	-0.617	0.000	0.000	0.000	0.000
215	A	218	GLY	0	0.026	0.015	25.879	-0.199	-0.199	0.000	0.000	0.000	0.000
216	A	219	TYR	0	-0.082	-0.067	18.663	0.018	0.018	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.833	0.902	17.074	15.474	15.474	0.000	0.000	0.000	0.000
218	A	221	TYR	0	-0.016	-0.015	21.792	-0.484	-0.484	0.000	0.000	0.000	0.000
219	A	222	GLN	0	-0.019	-0.019	23.963	-0.356	-0.356	0.000	0.000	0.000	0.000
220	A	223	LEU	0	-0.003	0.003	17.894	-0.282	-0.282	0.000	0.000	0.000	0.000
221	A	224	LYS	1	0.820	0.910	19.040	13.832	13.832	0.000	0.000	0.000	0.000
222	A	225	VAL	0	0.024	-0.001	21.275	-0.191	-0.191	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.020	0.014	22.110	0.156	0.156	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.883	0.950	16.469	17.157	17.157	0.000	0.000	0.000	0.000
225	A	228	LEU	0	-0.036	0.003	21.427	-0.138	-0.138	0.000	0.000	0.000	0.000
226	A	229	SER	0	-0.010	-0.024	24.562	0.069	0.069	0.000	0.000	0.000	0.000
227	A	230	PRO	0	0.065	0.015	27.375	0.125	0.125	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.848	-0.906	30.478	-10.034	-10.034	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.911	0.968	27.699	10.509	10.509	0.000	0.000	0.000	0.000
230	A	233	GLN	0	-0.033	-0.017	26.172	0.326	0.326	0.000	0.000	0.000	0.000
231	A	234	ALA	0	-0.035	-0.014	29.850	0.206	0.206	0.000	0.000	0.000	0.000
232	A	235	GLU	-1	-0.915	-0.959	32.292	-9.568	-9.568	0.000	0.000	0.000	0.000
233	A	236	MET	0	-0.001	-0.006	28.483	0.199	0.199	0.000	0.000	0.000	0.000
234	A	237	LYS	1	0.942	0.991	31.812	9.008	9.008	0.000	0.000	0.000	0.000
235	A	238	GLN	0	-0.023	-0.023	33.793	0.248	0.248	0.000	0.000	0.000	0.000
236	A	239	PHE	0	0.034	0.015	33.098	0.190	0.190	0.000	0.000	0.000	0.000
237	A	240	VAL	0	-0.001	0.001	32.105	0.137	0.137	0.000	0.000	0.000	0.000
238	A	241	PHE	0	-0.038	-0.023	35.236	0.152	0.152	0.000	0.000	0.000	0.000
239	A	242	ASP	-1	-0.824	-0.887	38.756	-7.464	-7.464	0.000	0.000	0.000	0.000
240	A	243	LEU	0	0.006	0.008	35.365	0.173	0.173	0.000	0.000	0.000	0.000
241	A	244	LEU	0	-0.007	-0.007	38.251	0.137	0.137	0.000	0.000	0.000	0.000
242	A	245	ASP	-1	-0.941	-0.963	39.928	-6.733	-6.733	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.846	0.899	41.666	7.634	7.634	0.000	0.000	0.000	0.000
244	A	247	MET	0	-0.027	-0.005	39.413	0.152	0.152	0.000	0.000	0.000	0.000
245	A	248	ILE	0	0.019	0.007	42.565	0.141	0.141	0.000	0.000	0.000	0.000
246	A	249	GLY	0	-0.005	0.003	45.039	0.163	0.163	0.000	0.000	0.000	0.000
247	A	250	LEU	0	-0.013	-0.007	44.042	0.161	0.161	0.000	0.000	0.000	0.000
248	A	251	GLU	-1	-0.765	-0.876	44.720	-6.782	-6.782	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.900	0.950	46.820	6.554	6.554	0.000	0.000	0.000	0.000
250	A	253	THR	0	-0.039	-0.027	50.083	0.174	0.174	0.000	0.000	0.000	0.000
251	A	254	TYR	0	0.004	0.005	47.363	0.126	0.126	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.016	-0.003	47.468	0.098	0.098	0.000	0.000	0.000	0.000
253	A	256	HIS	0	-0.008	-0.017	51.282	0.124	0.124	0.000	0.000	0.000	0.000
254	A	257	GLN	0	-0.008	0.006	53.734	0.100	0.100	0.000	0.000	0.000	0.000
255	A	258	LEU	0	-0.064	-0.021	49.533	0.059	0.059	0.000	0.000	0.000	0.000
256	A	259	TYR	0	-0.044	-0.054	49.395	0.055	0.055	0.000	0.000	0.000	0.000
257	A	260	ASP	-1	-0.877	-0.933	55.738	-5.103	-5.103	0.000	0.000	0.000	0.000
258	A	261	GLY	0	-0.022	-0.003	58.908	0.017	0.017	0.000	0.000	0.000	0.000
259	A	262	PHE	0	-0.012	-0.015	57.855	0.046	0.046	0.000	0.000	0.000	0.000
260	A	263	GLY	0	-0.029	-0.008	59.474	0.010	0.010	0.000	0.000	0.000	0.000
261	A	264	LEU	0	-0.012	-0.005	54.496	-0.052	-0.052	0.000	0.000	0.000	0.000
262	A	265	ALA	0	0.047	0.030	53.594	-0.125	-0.125	0.000	0.000	0.000	0.000
263	A	266	ASP	-1	-0.872	-0.936	52.706	-5.707	-5.707	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.851	-0.911	52.531	-5.727	-5.727	0.000	0.000	0.000	0.000
265	A	268	ALA	0	0.002	0.016	49.602	-0.154	-0.154	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.012	-0.011	48.174	-0.199	-0.199	0.000	0.000	0.000	0.000
267	A	270	ARG	1	0.744	0.851	47.887	5.698	5.698	0.000	0.000	0.000	0.000
268	A	271	PHE	0	-0.009	-0.013	44.363	-0.155	-0.155	0.000	0.000	0.000	0.000
269	A	272	SER	0	0.012	0.014	43.987	-0.245	-0.245	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.002	-0.012	43.054	-0.201	-0.201	0.000	0.000	0.000	0.000
271	A	274	TYR	0	-0.017	-0.017	41.870	-0.209	-0.209	0.000	0.000	0.000	0.000
272	A	275	ASN	0	-0.073	-0.035	39.435	-0.304	-0.304	0.000	0.000	0.000	0.000
273	A	276	ALA	0	0.050	0.035	38.656	-0.243	-0.243	0.000	0.000	0.000	0.000
274	A	277	GLY	0	0.017	0.004	38.612	-0.183	-0.183	0.000	0.000	0.000	0.000
275	A	278	LYS	1	0.943	0.982	36.531	7.769	7.769	0.000	0.000	0.000	0.000
276	A	279	PHE	0	0.021	0.025	33.142	-0.315	-0.315	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.011	-0.003	33.513	-0.304	-0.304	0.000	0.000	0.000	0.000
278	A	281	GLN	0	0.021	0.012	33.451	-0.277	-0.277	0.000	0.000	0.000	0.000
279	A	282	ASN	0	-0.069	-0.050	30.307	-0.526	-0.526	0.000	0.000	0.000	0.000
280	A	283	LEU	0	-0.019	0.005	29.003	-0.493	-0.493	0.000	0.000	0.000	0.000
281	A	284	GLY	0	-0.009	0.012	29.724	-0.244	-0.244	0.000	0.000	0.000	0.000
282	A	285	TYR	0	-0.053	-0.040	30.464	0.080	0.080	0.000	0.000	0.000	0.000
283	A	286	GLU	-1	-0.891	-0.951	34.300	-8.435	-8.435	0.000	0.000	0.000	0.000
284	A	287	SER	0	0.003	0.001	37.727	0.004	0.004	0.000	0.000	0.000	0.000
285	A	288	PRO	0	-0.051	-0.018	40.396	0.088	0.088	0.000	0.000	0.000	0.000
286	A	289	PHE	0	0.007	0.008	41.134	0.157	0.157	0.000	0.000	0.000	0.000
287	A	290	THR	0	0.020	-0.007	45.342	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.950	0.971	48.036	6.157	6.157	0.000	0.000	0.000	0.000
289	A	292	GLU	-1	-0.959	-0.972	49.111	-5.798	-5.798	0.000	0.000	0.000	0.000
290	A	293	GLU	-1	-0.738	-0.878	48.724	-6.483	-6.483	0.000	0.000	0.000	0.000
291	A	294	THR	0	-0.050	-0.036	44.781	-0.036	-0.036	0.000	0.000	0.000	0.000
292	A	295	ARG	1	0.860	0.942	47.778	5.715	5.715	0.000	0.000	0.000	0.000
293	A	296	ILE	0	0.020	0.026	45.551	0.092	0.092	0.000	0.000	0.000	0.000
294	A	297	ALA	0	0.011	0.016	50.001	0.033	0.033	0.000	0.000	0.000	0.000
295	A	298	PRO	0	0.016	-0.011	51.133	-0.092	-0.092	0.000	0.000	0.000	0.000
296	A	299	GLU	-1	-0.816	-0.907	50.846	-5.769	-5.769	0.000	0.000	0.000	0.000
297	A	300	VAL	0	0.017	0.006	48.595	-0.056	-0.056	0.000	0.000	0.000	0.000
298	A	301	PHE	0	-0.025	-0.018	43.407	-0.144	-0.144	0.000	0.000	0.000	0.000
299	A	302	ALA	0	0.001	0.014	46.113	-0.146	-0.146	0.000	0.000	0.000	0.000
300	A	303	GLN	0	0.005	0.039	46.690	-0.168	-0.168	0.000	0.000	0.000	0.000
301	A	304	LEU	0	-0.030	-0.001	41.431	-0.112	-0.112	0.000	0.000	0.000	0.000
302	A	305	SER	0	-0.129	-0.086	41.955	-0.173	-0.173	0.000	0.000	0.000	0.000
303	A	306	ALA	-1	-0.909	-0.939	41.921	-7.300	-7.300	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)