FMO DATABASE

FMODB ID: 3ZR1L

Calculation Name: 6BDT-C-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion | chloride ion

Ligand 3-letter code: CA | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6BDT

Chain ID: C

ChEMBL ID:

UniProt ID: P20807

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	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5173862.264965
FMO2-HF: Nuclear repulsion	5042464.231227
FMO2-HF: Total energy	-131398.033738
FMO2-MP2: Total energy	-131778.29967

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:55:GLY)

Summations of interaction energy for fragment #1(A:55:GLY)

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.
-132.094	-124.668	0.119	-4.075	-3.47	-0.038

Interaction energy analysis for fragmet #1(A:55:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.911

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	57	LYS	1	1.032	1.026	3.736	39.896	42.733	-0.022	-1.420	-1.394	-0.007
5	A	59	LYS	1	0.847	0.928	5.375	40.542	40.605	-0.001	-0.015	-0.046	0.000
24	A	78	PRO	0	-0.080	-0.043	3.641	-0.605	-0.365	0.002	-0.063	-0.180	0.000
25	A	79	GLU	-1	-0.902	-0.963	2.720	-85.492	-81.206	0.140	-2.577	-1.850	-0.031
4	A	58	GLU	-1	-0.923	-0.944	5.175	-29.822	-29.822	0.000	0.000	0.000	0.000
6	A	60	THR	0	0.060	0.032	8.111	0.004	0.004	0.000	0.000	0.000	0.000
7	A	61	PHE	0	0.093	0.037	11.143	-1.836	-1.836	0.000	0.000	0.000	0.000
8	A	62	GLU	-1	-0.839	-0.926	13.145	-18.777	-18.777	0.000	0.000	0.000	0.000
9	A	63	GLN	0	-0.071	-0.041	10.081	-2.481	-2.481	0.000	0.000	0.000	0.000
10	A	64	LEU	0	-0.010	-0.004	6.557	-1.089	-1.089	0.000	0.000	0.000	0.000
11	A	65	HIS	0	0.045	0.023	10.307	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	66	LYS	1	0.935	0.955	13.808	19.758	19.758	0.000	0.000	0.000	0.000
13	A	67	LYS	1	0.809	0.899	9.968	24.279	24.279	0.000	0.000	0.000	0.000
14	A	68	CYS	0	-0.042	-0.025	10.938	-0.243	-0.243	0.000	0.000	0.000	0.000
15	A	69	LEU	0	0.048	0.031	13.310	1.148	1.148	0.000	0.000	0.000	0.000
16	A	70	GLU	-1	-0.875	-0.916	15.614	-18.749	-18.749	0.000	0.000	0.000	0.000
17	A	71	LYS	1	0.877	0.934	10.512	27.169	27.169	0.000	0.000	0.000	0.000
18	A	72	LYS	1	0.942	0.982	15.946	14.941	14.941	0.000	0.000	0.000	0.000
19	A	73	VAL	0	-0.037	-0.011	12.047	0.248	0.248	0.000	0.000	0.000	0.000
20	A	74	LEU	0	0.017	0.010	14.884	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	75	TYR	0	-0.014	-0.023	6.866	-3.114	-3.114	0.000	0.000	0.000	0.000
22	A	76	VAL	0	0.005	-0.002	9.584	2.646	2.646	0.000	0.000	0.000	0.000
23	A	77	ASP	-1	-0.768	-0.868	7.899	-39.627	-39.627	0.000	0.000	0.000	0.000
26	A	80	PHE	0	-0.030	-0.009	6.651	3.894	3.894	0.000	0.000	0.000	0.000
27	A	81	PRO	0	0.056	0.057	9.265	0.946	0.946	0.000	0.000	0.000	0.000
28	A	82	PRO	0	0.000	0.007	11.299	1.697	1.697	0.000	0.000	0.000	0.000
29	A	83	ASP	-1	-0.838	-0.913	13.722	-20.981	-20.981	0.000	0.000	0.000	0.000
30	A	84	GLU	-1	-0.861	-0.949	16.524	-13.761	-13.761	0.000	0.000	0.000	0.000
31	A	85	THR	0	-0.071	-0.047	14.053	0.072	0.072	0.000	0.000	0.000	0.000
32	A	86	SER	0	0.018	-0.003	13.395	0.006	0.006	0.000	0.000	0.000	0.000
33	A	87	LEU	0	-0.058	-0.022	15.773	0.848	0.848	0.000	0.000	0.000	0.000
34	A	88	PHE	0	-0.025	-0.036	19.426	0.700	0.700	0.000	0.000	0.000	0.000
35	A	89	TYR	0	0.019	0.008	19.090	-0.704	-0.704	0.000	0.000	0.000	0.000
36	A	90	SER	0	-0.144	-0.077	20.494	0.372	0.372	0.000	0.000	0.000	0.000
37	A	91	GLN	0	-0.052	-0.028	24.291	0.259	0.259	0.000	0.000	0.000	0.000
38	A	92	LYS	1	0.939	0.980	24.803	11.286	11.286	0.000	0.000	0.000	0.000
39	A	93	PHE	0	0.035	0.017	23.274	0.466	0.466	0.000	0.000	0.000	0.000
40	A	94	PRO	0	-0.044	-0.025	27.092	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	95	ILE	0	-0.004	-0.001	28.795	0.166	0.166	0.000	0.000	0.000	0.000
42	A	96	GLN	0	-0.066	-0.037	23.787	0.033	0.033	0.000	0.000	0.000	0.000
43	A	97	PHE	0	0.008	-0.001	23.555	0.142	0.142	0.000	0.000	0.000	0.000
44	A	98	VAL	0	-0.021	-0.007	23.299	-0.451	-0.451	0.000	0.000	0.000	0.000
45	A	99	TRP	0	-0.006	0.016	16.933	0.105	0.105	0.000	0.000	0.000	0.000
46	A	100	LYS	1	0.872	0.932	20.750	12.231	12.231	0.000	0.000	0.000	0.000
47	A	101	ARG	1	0.857	0.911	13.947	19.671	19.671	0.000	0.000	0.000	0.000
48	A	102	PRO	0	0.025	0.019	20.937	0.690	0.690	0.000	0.000	0.000	0.000
49	A	103	PRO	0	-0.008	-0.014	22.155	0.572	0.572	0.000	0.000	0.000	0.000
50	A	104	GLU	-1	-0.893	-0.932	20.695	-14.825	-14.825	0.000	0.000	0.000	0.000
51	A	105	ILE	0	-0.070	-0.010	24.065	0.425	0.425	0.000	0.000	0.000	0.000
52	A	106	CYS	0	-0.066	-0.028	27.270	0.591	0.591	0.000	0.000	0.000	0.000
53	A	107	GLU	-1	-0.877	-0.945	28.294	-9.708	-9.708	0.000	0.000	0.000	0.000
54	A	108	ASN	0	-0.071	-0.034	29.675	-0.234	-0.234	0.000	0.000	0.000	0.000
55	A	109	PRO	0	0.038	0.023	25.546	0.275	0.275	0.000	0.000	0.000	0.000
56	A	110	ARG	1	0.883	0.929	27.596	10.612	10.612	0.000	0.000	0.000	0.000
57	A	111	PHE	0	0.030	0.015	21.626	-0.107	-0.107	0.000	0.000	0.000	0.000
58	A	112	ILE	0	-0.013	-0.016	25.895	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	113	ILE	0	-0.058	-0.034	29.166	0.037	0.037	0.000	0.000	0.000	0.000
60	A	114	ASP	-1	-0.925	-0.954	32.825	-8.713	-8.713	0.000	0.000	0.000	0.000
61	A	115	GLY	0	-0.022	0.000	33.328	0.197	0.197	0.000	0.000	0.000	0.000
62	A	116	ALA	0	-0.003	0.009	29.543	0.021	0.021	0.000	0.000	0.000	0.000
63	A	117	ASN	0	-0.005	-0.025	31.500	0.306	0.306	0.000	0.000	0.000	0.000
64	A	118	ARG	1	0.883	0.889	33.150	7.917	7.917	0.000	0.000	0.000	0.000
65	A	119	THR	0	-0.059	-0.025	35.017	0.050	0.050	0.000	0.000	0.000	0.000
66	A	120	ASP	-1	-0.751	-0.864	30.939	-9.923	-9.923	0.000	0.000	0.000	0.000
67	A	121	ILE	0	-0.041	-0.005	29.838	-0.462	-0.462	0.000	0.000	0.000	0.000
68	A	122	CYS	0	-0.038	0.001	31.344	0.533	0.533	0.000	0.000	0.000	0.000
69	A	123	GLN	0	-0.019	-0.040	30.245	-0.052	-0.052	0.000	0.000	0.000	0.000
70	A	124	GLY	0	0.019	0.019	29.090	0.269	0.269	0.000	0.000	0.000	0.000
71	A	125	GLU	-1	-0.981	-1.004	29.120	-10.100	-10.100	0.000	0.000	0.000	0.000
72	A	126	LEU	0	-0.060	-0.024	24.313	-0.198	-0.198	0.000	0.000	0.000	0.000
73	A	127	GLY	0	-0.002	0.017	28.440	0.323	0.323	0.000	0.000	0.000	0.000
74	A	128	ASP	-1	-0.763	-0.917	26.315	-11.832	-11.832	0.000	0.000	0.000	0.000
75	A	129	SER	0	-0.006	-0.035	28.692	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	130	TRP	0	0.012	0.011	24.634	0.144	0.144	0.000	0.000	0.000	0.000
77	A	131	PHE	0	0.034	0.014	23.204	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	132	LEU	0	0.006	0.002	27.002	0.159	0.159	0.000	0.000	0.000	0.000
79	A	133	ALA	0	0.025	0.008	29.768	0.178	0.178	0.000	0.000	0.000	0.000
80	A	134	ALA	0	0.059	0.044	29.520	0.257	0.257	0.000	0.000	0.000	0.000
81	A	135	ILE	0	-0.018	0.003	26.086	0.049	0.049	0.000	0.000	0.000	0.000
82	A	136	ALA	0	0.004	0.002	29.729	0.157	0.157	0.000	0.000	0.000	0.000
83	A	137	CYS	0	-0.066	-0.034	33.274	0.334	0.334	0.000	0.000	0.000	0.000
84	A	138	LEU	0	0.026	0.017	27.749	0.204	0.204	0.000	0.000	0.000	0.000
85	A	139	THR	0	-0.110	-0.046	31.260	0.163	0.163	0.000	0.000	0.000	0.000
86	A	140	LEU	0	-0.001	0.005	33.380	0.226	0.226	0.000	0.000	0.000	0.000
87	A	141	ASN	0	-0.042	-0.024	34.253	0.179	0.179	0.000	0.000	0.000	0.000
88	A	142	GLN	0	-0.008	-0.026	32.982	-0.456	-0.456	0.000	0.000	0.000	0.000
89	A	143	HIS	0	0.018	0.015	31.838	-0.457	-0.457	0.000	0.000	0.000	0.000
90	A	144	LEU	0	-0.007	-0.003	30.342	-0.273	-0.273	0.000	0.000	0.000	0.000
91	A	145	LEU	0	0.025	0.018	28.114	-0.516	-0.516	0.000	0.000	0.000	0.000
92	A	146	PHE	0	-0.057	-0.049	27.211	-0.439	-0.439	0.000	0.000	0.000	0.000
93	A	147	ARG	1	0.869	0.956	25.934	10.407	10.407	0.000	0.000	0.000	0.000
94	A	148	VAL	0	0.050	0.039	23.236	-0.583	-0.583	0.000	0.000	0.000	0.000
95	A	149	ILE	0	-0.010	0.009	22.296	-0.822	-0.822	0.000	0.000	0.000	0.000
96	A	150	PRO	0	0.040	0.034	19.958	0.705	0.705	0.000	0.000	0.000	0.000
97	A	151	HIS	1	0.871	0.907	23.202	11.557	11.557	0.000	0.000	0.000	0.000
98	A	152	ASP	-1	-0.940	-0.937	23.874	-12.948	-12.948	0.000	0.000	0.000	0.000
99	A	153	GLN	0	0.003	-0.011	19.021	-1.776	-1.776	0.000	0.000	0.000	0.000
100	A	154	SER	0	0.002	-0.001	22.151	0.729	0.729	0.000	0.000	0.000	0.000
101	A	155	PHE	0	0.015	-0.006	21.318	-0.644	-0.644	0.000	0.000	0.000	0.000
102	A	156	ILE	0	-0.049	-0.022	24.012	0.023	0.023	0.000	0.000	0.000	0.000
103	A	157	GLU	-1	-0.916	-0.957	25.134	-11.472	-11.472	0.000	0.000	0.000	0.000
104	A	158	ASN	0	-0.040	-0.018	20.990	-0.538	-0.538	0.000	0.000	0.000	0.000
105	A	159	TYR	0	-0.020	-0.023	19.458	-0.970	-0.970	0.000	0.000	0.000	0.000
106	A	160	ALA	0	0.017	-0.005	15.349	0.045	0.045	0.000	0.000	0.000	0.000
107	A	161	GLY	0	0.011	0.016	14.834	-1.507	-1.507	0.000	0.000	0.000	0.000
108	A	162	ILE	0	-0.067	-0.034	11.126	-1.349	-1.349	0.000	0.000	0.000	0.000
109	A	163	PHE	0	0.016	0.010	14.729	1.233	1.233	0.000	0.000	0.000	0.000
110	A	164	HIS	1	0.800	0.873	14.740	16.877	16.877	0.000	0.000	0.000	0.000
111	A	165	PHE	0	0.033	0.014	16.421	1.307	1.307	0.000	0.000	0.000	0.000
112	A	166	GLN	0	-0.061	-0.029	17.625	-0.484	-0.484	0.000	0.000	0.000	0.000
113	A	167	PHE	0	0.033	0.001	17.641	0.597	0.597	0.000	0.000	0.000	0.000
114	A	168	TRP	0	-0.005	0.025	20.847	-0.541	-0.541	0.000	0.000	0.000	0.000
115	A	169	ARG	1	0.860	0.889	19.139	14.754	14.754	0.000	0.000	0.000	0.000
116	A	170	TYR	0	-0.022	-0.024	18.566	-0.347	-0.347	0.000	0.000	0.000	0.000
117	A	171	GLY	0	0.017	0.022	22.844	0.090	0.090	0.000	0.000	0.000	0.000
118	A	172	GLU	-1	-0.954	-0.966	18.396	-16.110	-16.110	0.000	0.000	0.000	0.000
119	A	173	TRP	0	-0.043	-0.017	21.584	-0.059	-0.059	0.000	0.000	0.000	0.000
120	A	174	VAL	0	-0.010	0.004	16.243	-0.631	-0.631	0.000	0.000	0.000	0.000
121	A	175	ASP	-1	-0.827	-0.889	14.745	-19.557	-19.557	0.000	0.000	0.000	0.000
122	A	176	VAL	0	-0.028	-0.009	13.153	-1.942	-1.942	0.000	0.000	0.000	0.000
123	A	177	VAL	0	-0.010	-0.012	10.298	1.099	1.099	0.000	0.000	0.000	0.000
124	A	178	ILE	0	0.018	0.018	11.210	-1.948	-1.948	0.000	0.000	0.000	0.000
125	A	179	ASP	-1	-0.803	-0.902	11.688	-23.249	-23.249	0.000	0.000	0.000	0.000
126	A	180	ASP	-1	-0.706	-0.842	13.403	-16.707	-16.707	0.000	0.000	0.000	0.000
127	A	181	CYS	0	-0.061	-0.017	15.233	1.285	1.285	0.000	0.000	0.000	0.000
128	A	182	LEU	0	0.036	0.008	17.547	-0.634	-0.634	0.000	0.000	0.000	0.000
129	A	183	PRO	0	0.019	0.022	20.063	0.348	0.348	0.000	0.000	0.000	0.000
130	A	184	THR	0	-0.037	-0.035	22.302	0.660	0.660	0.000	0.000	0.000	0.000
131	A	185	TYR	0	0.069	0.024	25.805	0.013	0.013	0.000	0.000	0.000	0.000
132	A	186	ASN	0	-0.018	-0.010	28.983	0.046	0.046	0.000	0.000	0.000	0.000
133	A	187	ASN	0	-0.035	-0.018	28.630	-0.087	-0.087	0.000	0.000	0.000	0.000
134	A	188	GLN	0	-0.035	-0.009	29.376	0.127	0.127	0.000	0.000	0.000	0.000
135	A	189	LEU	0	0.025	0.008	24.439	-0.201	-0.201	0.000	0.000	0.000	0.000
136	A	190	VAL	0	0.008	0.013	25.794	0.392	0.392	0.000	0.000	0.000	0.000
137	A	191	PHE	0	-0.016	0.002	23.382	0.173	0.173	0.000	0.000	0.000	0.000
138	A	192	THR	0	-0.008	-0.030	25.910	0.556	0.556	0.000	0.000	0.000	0.000
139	A	193	LYS	1	0.911	0.957	26.416	9.308	9.308	0.000	0.000	0.000	0.000
140	A	194	SER	0	0.048	0.017	28.896	0.365	0.365	0.000	0.000	0.000	0.000
141	A	195	ASN	0	0.001	-0.011	31.440	-0.087	-0.087	0.000	0.000	0.000	0.000
142	A	196	HIS	0	0.022	0.014	33.098	0.033	0.033	0.000	0.000	0.000	0.000
143	A	197	ARG	1	0.948	0.953	32.106	8.554	8.554	0.000	0.000	0.000	0.000
144	A	198	ASN	0	-0.020	-0.006	30.007	-0.247	-0.247	0.000	0.000	0.000	0.000
145	A	199	GLU	-1	-0.769	-0.868	28.720	-10.702	-10.702	0.000	0.000	0.000	0.000
146	A	200	PHE	0	0.025	-0.001	23.689	-0.075	-0.075	0.000	0.000	0.000	0.000
147	A	201	TRP	0	-0.044	-0.021	23.764	-0.862	-0.862	0.000	0.000	0.000	0.000
148	A	202	SER	0	-0.015	-0.012	23.671	-0.637	-0.637	0.000	0.000	0.000	0.000
149	A	203	ALA	0	0.070	0.034	23.718	-0.293	-0.293	0.000	0.000	0.000	0.000
150	A	204	LEU	0	-0.066	-0.030	18.503	-0.729	-0.729	0.000	0.000	0.000	0.000
151	A	205	LEU	0	0.009	0.014	19.176	-0.899	-0.899	0.000	0.000	0.000	0.000
152	A	206	GLU	-1	-0.759	-0.876	20.584	-13.448	-13.448	0.000	0.000	0.000	0.000
153	A	207	LYS	1	0.797	0.902	14.051	20.665	20.665	0.000	0.000	0.000	0.000
154	A	208	ALA	0	-0.030	-0.019	15.807	-1.116	-1.116	0.000	0.000	0.000	0.000
155	A	209	TYR	0	-0.003	-0.033	16.569	-0.725	-0.725	0.000	0.000	0.000	0.000
156	A	210	ALA	0	0.014	0.015	18.165	0.105	0.105	0.000	0.000	0.000	0.000
157	A	211	LYS	1	0.782	0.875	8.348	31.551	31.551	0.000	0.000	0.000	0.000
158	A	212	LEU	0	-0.089	-0.040	14.359	-0.844	-0.844	0.000	0.000	0.000	0.000
159	A	213	HIS	1	0.777	0.876	16.241	15.155	15.155	0.000	0.000	0.000	0.000
160	A	214	GLY	0	-0.005	0.003	14.543	0.558	0.558	0.000	0.000	0.000	0.000
161	A	215	SER	0	-0.010	-0.010	15.474	-0.227	-0.227	0.000	0.000	0.000	0.000
162	A	216	TYR	0	0.024	0.000	17.734	0.060	0.060	0.000	0.000	0.000	0.000
163	A	217	GLU	-1	-0.729	-0.853	20.729	-12.517	-12.517	0.000	0.000	0.000	0.000
164	A	218	ALA	0	-0.064	-0.022	20.222	0.702	0.702	0.000	0.000	0.000	0.000
165	A	219	LEU	0	-0.004	0.006	21.493	0.043	0.043	0.000	0.000	0.000	0.000
166	A	220	LYS	1	0.848	0.934	24.273	12.208	12.208	0.000	0.000	0.000	0.000
167	A	221	GLY	0	0.026	0.008	27.443	0.091	0.091	0.000	0.000	0.000	0.000
168	A	222	GLY	0	0.033	0.017	28.014	-0.433	-0.433	0.000	0.000	0.000	0.000
169	A	223	ASN	0	-0.044	-0.049	29.614	0.330	0.330	0.000	0.000	0.000	0.000
170	A	224	THR	0	0.014	-0.012	30.183	-0.358	-0.358	0.000	0.000	0.000	0.000
171	A	225	THR	0	0.017	0.003	31.029	-0.129	-0.129	0.000	0.000	0.000	0.000
172	A	226	GLU	-1	-0.850	-0.895	24.315	-12.891	-12.891	0.000	0.000	0.000	0.000
173	A	227	ALA	0	0.033	0.024	26.143	-0.304	-0.304	0.000	0.000	0.000	0.000
174	A	228	MET	0	-0.028	-0.021	27.218	-0.074	-0.074	0.000	0.000	0.000	0.000
175	A	229	GLU	-1	-0.853	-0.903	28.435	-10.403	-10.403	0.000	0.000	0.000	0.000
176	A	230	ASP	-1	-0.745	-0.829	23.386	-13.882	-13.882	0.000	0.000	0.000	0.000
177	A	231	PHE	0	-0.043	-0.039	24.082	-0.557	-0.557	0.000	0.000	0.000	0.000
178	A	232	THR	0	-0.053	-0.059	26.609	0.244	0.244	0.000	0.000	0.000	0.000
179	A	233	GLY	0	-0.010	-0.007	28.070	0.060	0.060	0.000	0.000	0.000	0.000
180	A	234	GLY	0	-0.054	-0.025	28.932	0.284	0.284	0.000	0.000	0.000	0.000
181	A	235	VAL	0	-0.032	-0.019	31.535	-0.237	-0.237	0.000	0.000	0.000	0.000
182	A	236	ALA	0	-0.034	-0.023	33.131	0.257	0.257	0.000	0.000	0.000	0.000
183	A	237	GLU	-1	-0.902	-0.942	34.957	-7.691	-7.691	0.000	0.000	0.000	0.000
184	A	238	PHE	0	-0.061	-0.047	37.765	-0.158	-0.158	0.000	0.000	0.000	0.000
185	A	239	PHE	0	0.001	0.004	40.032	0.159	0.159	0.000	0.000	0.000	0.000
186	A	240	GLU	-1	-0.850	-0.931	43.560	-7.460	-7.460	0.000	0.000	0.000	0.000
187	A	241	ILE	0	-0.061	-0.031	44.458	0.143	0.143	0.000	0.000	0.000	0.000
188	A	242	ARG	1	0.912	0.944	47.602	6.594	6.594	0.000	0.000	0.000	0.000
189	A	243	ASP	-1	-0.923	-0.945	48.948	-6.334	-6.334	0.000	0.000	0.000	0.000
190	A	244	ALA	0	-0.011	0.002	49.305	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	245	PRO	0	-0.004	0.004	49.498	0.155	0.155	0.000	0.000	0.000	0.000
192	A	246	SER	0	-0.004	-0.016	52.602	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	247	ASP	-1	-0.854	-0.931	52.459	-6.227	-6.227	0.000	0.000	0.000	0.000
194	A	248	MET	0	0.045	0.027	47.572	-0.121	-0.121	0.000	0.000	0.000	0.000
195	A	249	TYR	0	0.016	0.000	48.627	-0.116	-0.116	0.000	0.000	0.000	0.000
196	A	250	LYS	1	0.875	0.931	49.458	6.228	6.228	0.000	0.000	0.000	0.000
197	A	251	ILE	0	-0.041	-0.016	45.551	-0.072	-0.072	0.000	0.000	0.000	0.000
198	A	252	MET	0	0.038	0.016	44.188	-0.096	-0.096	0.000	0.000	0.000	0.000
199	A	253	LYS	1	0.857	0.942	44.948	6.401	6.401	0.000	0.000	0.000	0.000
200	A	254	LYS	1	0.942	0.957	46.233	6.367	6.367	0.000	0.000	0.000	0.000
201	A	255	ALA	0	0.024	0.025	41.592	-0.093	-0.093	0.000	0.000	0.000	0.000
202	A	256	ILE	0	0.013	0.013	41.179	-0.159	-0.159	0.000	0.000	0.000	0.000
203	A	257	GLU	-1	-0.921	-0.975	42.305	-6.715	-6.715	0.000	0.000	0.000	0.000
204	A	258	ARG	1	0.835	0.927	40.897	7.755	7.755	0.000	0.000	0.000	0.000
205	A	259	GLY	0	0.009	0.014	38.585	-0.170	-0.170	0.000	0.000	0.000	0.000
206	A	260	SER	0	0.004	-0.008	36.898	-0.308	-0.308	0.000	0.000	0.000	0.000
207	A	261	LEU	0	-0.037	0.004	31.645	0.104	0.104	0.000	0.000	0.000	0.000
208	A	262	MET	0	0.008	0.007	36.003	0.122	0.122	0.000	0.000	0.000	0.000
209	A	263	GLY	0	0.062	0.028	36.793	-0.072	-0.072	0.000	0.000	0.000	0.000
210	A	264	CYS	0	-0.042	-0.007	37.777	0.196	0.196	0.000	0.000	0.000	0.000
211	A	265	SER	0	0.034	0.013	38.176	-0.083	-0.083	0.000	0.000	0.000	0.000
212	A	266	ILE	0	0.005	0.008	40.372	0.182	0.182	0.000	0.000	0.000	0.000
213	A	267	ASP	-1	-0.795	-0.908	40.494	-8.182	-8.182	0.000	0.000	0.000	0.000
214	A	268	ASP	-1	-0.887	-0.954	38.501	-8.143	-8.143	0.000	0.000	0.000	0.000
215	A	269	GLY	0	-0.054	-0.021	41.284	0.155	0.155	0.000	0.000	0.000	0.000
216	A	270	THR	0	-0.052	-0.043	35.147	0.004	0.004	0.000	0.000	0.000	0.000
217	A	271	ASN	0	-0.063	-0.016	36.475	-0.080	-0.080	0.000	0.000	0.000	0.000
218	A	272	MET	0	-0.016	0.006	29.655	-0.225	-0.225	0.000	0.000	0.000	0.000
219	A	273	THR	0	-0.088	-0.038	33.186	0.295	0.295	0.000	0.000	0.000	0.000
220	A	274	TYR	-1	-0.714	-0.805	31.127	-9.878	-9.878	0.000	0.000	0.000	0.000
221	A	321	GLN	0	-0.048	-0.046	40.628	0.124	0.124	0.000	0.000	0.000	0.000
222	A	322	TYR	0	-0.023	-0.011	34.130	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	323	GLU	-1	-0.906	-0.929	40.181	-7.037	-7.037	0.000	0.000	0.000	0.000
224	A	324	THR	0	-0.038	-0.030	43.621	0.110	0.110	0.000	0.000	0.000	0.000
225	A	325	ARG	1	0.911	0.978	38.215	8.032	8.032	0.000	0.000	0.000	0.000
226	A	326	MET	0	-0.008	0.004	44.946	0.082	0.082	0.000	0.000	0.000	0.000
227	A	327	ALA	0	0.034	0.004	48.069	-0.019	-0.019	0.000	0.000	0.000	0.000
228	A	328	CYS	0	-0.044	-0.003	50.094	0.003	0.003	0.000	0.000	0.000	0.000
229	A	329	GLY	0	0.064	0.028	47.555	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	330	LEU	0	-0.027	-0.005	44.737	-0.167	-0.167	0.000	0.000	0.000	0.000
231	A	331	VAL	0	-0.016	-0.018	39.355	0.065	0.065	0.000	0.000	0.000	0.000
232	A	332	ARG	1	0.907	0.947	41.458	7.183	7.183	0.000	0.000	0.000	0.000
233	A	333	GLY	0	0.030	0.023	38.581	-0.085	-0.085	0.000	0.000	0.000	0.000
234	A	334	HIS	1	0.737	0.853	35.177	8.611	8.611	0.000	0.000	0.000	0.000
235	A	335	ALA	0	0.021	0.017	34.277	0.257	0.257	0.000	0.000	0.000	0.000
236	A	336	TYR	0	0.002	-0.011	36.365	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	337	SER	0	-0.014	-0.018	35.161	-0.039	-0.039	0.000	0.000	0.000	0.000
238	A	338	VAL	0	-0.005	-0.009	37.688	0.234	0.234	0.000	0.000	0.000	0.000
239	A	339	THR	0	-0.020	-0.039	38.847	-0.050	-0.050	0.000	0.000	0.000	0.000
240	A	340	GLY	0	-0.003	-0.001	41.352	0.046	0.046	0.000	0.000	0.000	0.000
241	A	341	LEU	0	-0.006	0.004	44.969	0.018	0.018	0.000	0.000	0.000	0.000
242	A	342	ASP	-1	-0.822	-0.898	48.061	-6.295	-6.295	0.000	0.000	0.000	0.000
243	A	343	GLU	-1	-0.906	-0.922	51.505	-5.658	-5.658	0.000	0.000	0.000	0.000
244	A	344	VAL	0	0.025	0.022	55.312	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	345	PRO	0	-0.041	-0.005	57.536	0.064	0.064	0.000	0.000	0.000	0.000
246	A	346	PHE	0	0.003	-0.019	60.394	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	347	LYS	1	0.815	0.905	62.436	5.075	5.075	0.000	0.000	0.000	0.000
248	A	348	GLY	0	0.007	0.015	65.826	0.070	0.070	0.000	0.000	0.000	0.000
249	A	349	GLU	-1	-0.932	-0.950	63.827	-4.976	-4.976	0.000	0.000	0.000	0.000
250	A	350	LYS	1	0.925	0.952	59.831	5.243	5.243	0.000	0.000	0.000	0.000
251	A	351	VAL	0	0.022	0.025	56.563	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	352	LYS	1	0.865	0.922	53.753	5.682	5.682	0.000	0.000	0.000	0.000
253	A	353	LEU	0	0.004	0.003	51.559	0.004	0.004	0.000	0.000	0.000	0.000
254	A	354	VAL	0	-0.005	-0.017	45.868	-0.051	-0.051	0.000	0.000	0.000	0.000
255	A	355	ARG	1	0.818	0.902	43.401	7.403	7.403	0.000	0.000	0.000	0.000
256	A	356	LEU	0	0.010	0.005	42.065	-0.139	-0.139	0.000	0.000	0.000	0.000
257	A	357	ARG	1	0.857	0.933	34.666	8.973	8.973	0.000	0.000	0.000	0.000
258	A	358	ASN	0	0.001	0.014	37.931	-0.410	-0.410	0.000	0.000	0.000	0.000
259	A	359	PRO	0	0.010	0.012	32.883	0.010	0.010	0.000	0.000	0.000	0.000
260	A	360	TRP	0	0.035	-0.001	33.825	-0.068	-0.068	0.000	0.000	0.000	0.000
261	A	361	GLY	0	-0.010	-0.009	35.814	-0.075	-0.075	0.000	0.000	0.000	0.000
262	A	362	GLN	0	-0.055	-0.025	37.401	0.082	0.082	0.000	0.000	0.000	0.000
263	A	363	VAL	0	-0.058	-0.021	40.379	-0.122	-0.122	0.000	0.000	0.000	0.000
264	A	364	GLU	0	0.029	0.033	42.663	-0.175	-0.175	0.000	0.000	0.000	0.000
265	A	365	TRP	0	-0.043	-0.020	45.224	0.099	0.099	0.000	0.000	0.000	0.000
266	A	366	ASN	0	-0.032	-0.046	48.015	0.082	0.082	0.000	0.000	0.000	0.000
267	A	367	GLY	0	0.032	0.030	51.343	0.141	0.141	0.000	0.000	0.000	0.000
268	A	368	SER	0	-0.048	-0.033	53.869	0.004	0.004	0.000	0.000	0.000	0.000
269	A	369	TRP	0	0.048	0.005	53.106	-0.106	-0.106	0.000	0.000	0.000	0.000
270	A	370	SER	0	0.043	0.042	50.650	-0.083	-0.083	0.000	0.000	0.000	0.000
271	A	371	ASP	-1	-0.792	-0.905	48.154	-6.609	-6.609	0.000	0.000	0.000	0.000
272	A	372	ARG	1	0.904	0.939	51.388	6.224	6.224	0.000	0.000	0.000	0.000
273	A	373	TRP	0	0.004	0.031	54.308	0.137	0.137	0.000	0.000	0.000	0.000
274	A	374	LYS	1	0.991	0.968	56.576	5.171	5.171	0.000	0.000	0.000	0.000
275	A	375	ASP	-1	-0.798	-0.883	60.000	-5.099	-5.099	0.000	0.000	0.000	0.000
276	A	376	TRP	0	0.069	0.030	52.202	0.104	0.104	0.000	0.000	0.000	0.000
277	A	377	SER	0	-0.096	-0.057	58.570	0.029	0.029	0.000	0.000	0.000	0.000
278	A	378	PHE	0	-0.091	-0.041	61.735	0.055	0.055	0.000	0.000	0.000	0.000
279	A	379	VAL	0	0.009	0.020	57.319	0.023	0.023	0.000	0.000	0.000	0.000
280	A	380	ASP	-1	-0.783	-0.902	60.414	-5.380	-5.380	0.000	0.000	0.000	0.000
281	A	381	LYS	1	0.895	0.936	58.481	5.289	5.289	0.000	0.000	0.000	0.000
282	A	382	ASP	-1	-0.889	-0.928	56.930	-5.853	-5.853	0.000	0.000	0.000	0.000
283	A	383	GLU	-1	-0.819	-0.903	55.569	-5.845	-5.845	0.000	0.000	0.000	0.000
284	A	384	LYS	1	0.782	0.883	54.338	5.480	5.480	0.000	0.000	0.000	0.000
285	A	385	ALA	0	0.006	0.016	52.316	-0.141	-0.141	0.000	0.000	0.000	0.000
286	A	386	ARG	1	0.751	0.843	50.875	5.862	5.862	0.000	0.000	0.000	0.000
287	A	387	LEU	0	-0.016	-0.015	50.086	-0.136	-0.136	0.000	0.000	0.000	0.000
288	A	388	GLN	0	-0.002	0.006	45.020	-0.253	-0.253	0.000	0.000	0.000	0.000
289	A	389	HIS	0	-0.029	-0.008	48.214	-0.048	-0.048	0.000	0.000	0.000	0.000
290	A	390	GLN	0	-0.025	-0.015	45.369	0.031	0.031	0.000	0.000	0.000	0.000
291	A	391	VAL	0	-0.066	-0.033	49.556	0.026	0.026	0.000	0.000	0.000	0.000
292	A	392	THR	0	-0.041	-0.026	43.965	0.025	0.025	0.000	0.000	0.000	0.000
293	A	393	GLU	-1	-0.870	-0.919	43.333	-7.226	-7.226	0.000	0.000	0.000	0.000
294	A	394	ASP	-1	-0.814	-0.913	40.477	-7.795	-7.795	0.000	0.000	0.000	0.000
295	A	395	GLY	0	-0.001	-0.007	39.466	-0.286	-0.286	0.000	0.000	0.000	0.000
296	A	396	GLU	-1	-0.797	-0.853	40.955	-7.893	-7.893	0.000	0.000	0.000	0.000
297	A	397	PHE	0	0.032	0.013	42.619	0.163	0.163	0.000	0.000	0.000	0.000
298	A	398	TRP	0	-0.036	-0.025	46.082	-0.073	-0.073	0.000	0.000	0.000	0.000
299	A	399	MET	0	-0.023	0.005	46.419	0.068	0.068	0.000	0.000	0.000	0.000
300	A	400	SER	0	0.024	-0.006	50.806	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	401	TYR	0	0.038	-0.006	49.564	-0.148	-0.148	0.000	0.000	0.000	0.000
302	A	402	GLU	-1	-0.935	-0.967	52.040	-5.671	-5.671	0.000	0.000	0.000	0.000
303	A	403	ASP	-1	-0.782	-0.878	52.228	-5.972	-5.972	0.000	0.000	0.000	0.000
304	A	404	PHE	0	0.011	-0.013	44.524	-0.091	-0.091	0.000	0.000	0.000	0.000
305	A	405	ILE	0	-0.012	-0.015	48.758	-0.101	-0.101	0.000	0.000	0.000	0.000
306	A	406	TYR	0	-0.051	-0.003	50.506	0.021	0.021	0.000	0.000	0.000	0.000
307	A	407	HIS	0	-0.043	-0.037	48.147	0.018	0.018	0.000	0.000	0.000	0.000
308	A	408	PHE	0	-0.016	-0.014	41.805	-0.122	-0.122	0.000	0.000	0.000	0.000
309	A	409	THR	0	0.039	0.015	43.491	0.087	0.087	0.000	0.000	0.000	0.000
310	A	410	LYS	1	0.868	0.948	36.635	8.722	8.722	0.000	0.000	0.000	0.000
311	A	411	LEU	0	0.002	0.000	41.497	-0.050	-0.050	0.000	0.000	0.000	0.000
312	A	412	GLU	-1	-0.826	-0.907	35.888	-9.048	-9.048	0.000	0.000	0.000	0.000
313	A	413	ILE	0	-0.011	-0.012	37.964	0.003	0.003	0.000	0.000	0.000	0.000
314	A	414	CYS	0	-0.009	0.010	31.745	-0.065	-0.065	0.000	0.000	0.000	0.000
315	A	415	ASN	0	-0.045	-0.024	35.367	0.169	0.169	0.000	0.000	0.000	0.000
316	A	416	LEU	0	0.018	0.000	33.960	-0.274	-0.274	0.000	0.000	0.000	0.000
317	A	417	THR	0	-0.026	-0.006	31.931	0.314	0.314	0.000	0.000	0.000	0.000
318	A	418	ALA	-1	-0.957	-0.966	35.223	-8.409	-8.409	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:GLY)