FMO DATABASE

FMODB ID: 8QNLY

Calculation Name: 2D4C-B-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2D4C

Chain ID: B

ChEMBL ID:

UniProt ID: Q99962

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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2397668.400156
FMO2-HF: Nuclear repulsion	2304162.918366
FMO2-HF: Total energy	-93505.48179
FMO2-MP2: Total energy	-93776.114468

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:9:GLN)

Summations of interaction energy for fragment #1(A:9:GLN)

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.
-0.71999999999999	-0.85099999999999	8.531	-3.91	-4.49	0.039

Interaction energy analysis for fragmet #1(A:9:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.902 / q_NPA : 0.933

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	11	HIS	0	0.082	0.050	3.843	-0.668	0.977	-0.024	-0.795	-0.826	0.000
4	A	12	LYS	1	0.957	0.970	1.874	24.870	23.094	8.555	-3.115	-3.664	0.039
5	A	13	ALA	0	0.032	0.031	5.850	0.259	0.259	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.069	0.028	9.476	0.224	0.224	0.000	0.000	0.000	0.000
7	A	15	GLN	0	0.027	0.010	6.107	1.477	1.477	0.000	0.000	0.000	0.000
8	A	16	LYS	1	0.933	0.969	6.344	28.225	28.225	0.000	0.000	0.000	0.000
9	A	17	VAL	0	0.052	0.032	10.189	0.970	0.970	0.000	0.000	0.000	0.000
10	A	18	SER	0	0.002	0.005	11.297	0.831	0.831	0.000	0.000	0.000	0.000
11	A	19	GLU	-1	-1.002	-0.992	9.732	-23.601	-23.601	0.000	0.000	0.000	0.000
12	A	20	LYS	1	0.863	0.937	12.796	18.876	18.876	0.000	0.000	0.000	0.000
13	A	21	VAL	0	0.032	0.016	15.579	0.625	0.625	0.000	0.000	0.000	0.000
14	A	22	GLY	0	-0.013	-0.007	16.407	0.764	0.764	0.000	0.000	0.000	0.000
15	A	23	GLY	0	-0.016	-0.003	15.785	-0.130	-0.130	0.000	0.000	0.000	0.000
16	A	24	ALA	0	-0.020	-0.010	16.305	0.894	0.894	0.000	0.000	0.000	0.000
17	A	25	GLU	-1	-0.824	-0.920	17.446	-14.661	-14.661	0.000	0.000	0.000	0.000
18	A	26	GLY	0	0.023	0.018	19.154	0.662	0.662	0.000	0.000	0.000	0.000
19	A	27	THR	0	-0.059	-0.030	20.904	0.464	0.464	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.846	0.925	22.329	11.810	11.810	0.000	0.000	0.000	0.000
21	A	29	LEU	0	0.020	0.021	23.748	0.440	0.440	0.000	0.000	0.000	0.000
22	A	30	ASP	-1	-0.831	-0.909	25.333	-10.990	-10.990	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.877	-0.944	26.092	-11.339	-11.339	0.000	0.000	0.000	0.000
24	A	32	ASP	-1	-0.823	-0.910	27.371	-10.542	-10.542	0.000	0.000	0.000	0.000
25	A	33	PHE	0	-0.022	-0.028	28.709	0.420	0.420	0.000	0.000	0.000	0.000
26	A	34	LYS	1	0.866	0.922	28.639	11.242	11.242	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.993	-0.987	32.629	-8.911	-8.911	0.000	0.000	0.000	0.000
28	A	36	MET	0	-0.041	0.003	32.567	0.404	0.404	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.865	-0.942	35.247	-8.663	-8.663	0.000	0.000	0.000	0.000
30	A	38	ARG	1	0.958	0.988	37.165	8.427	8.427	0.000	0.000	0.000	0.000
31	A	39	LYS	1	0.831	0.910	38.709	7.760	7.760	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.035	0.038	40.385	0.255	0.255	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.823	-0.890	41.793	-7.102	-7.102	0.000	0.000	0.000	0.000
34	A	42	VAL	0	-0.060	-0.031	42.906	0.199	0.199	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.012	-0.019	44.148	0.194	0.194	0.000	0.000	0.000	0.000
36	A	44	SER	0	0.011	0.011	46.196	0.236	0.236	0.000	0.000	0.000	0.000
37	A	45	ARG	1	0.832	0.873	44.618	7.169	7.169	0.000	0.000	0.000	0.000
38	A	46	ALA	0	0.000	0.006	49.039	0.149	0.149	0.000	0.000	0.000	0.000
39	A	47	VAL	0	0.028	0.014	50.283	0.152	0.152	0.000	0.000	0.000	0.000
40	A	48	MET	0	0.030	0.025	52.250	0.136	0.136	0.000	0.000	0.000	0.000
41	A	49	GLU	-1	-0.967	-0.972	53.784	-5.713	-5.713	0.000	0.000	0.000	0.000
42	A	50	ILE	0	0.021	0.001	52.943	0.141	0.141	0.000	0.000	0.000	0.000
43	A	51	MET	0	0.002	0.035	56.350	0.129	0.129	0.000	0.000	0.000	0.000
44	A	52	THR	0	-0.033	-0.024	58.054	0.140	0.140	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.843	0.903	58.915	5.451	5.451	0.000	0.000	0.000	0.000
46	A	54	THR	0	0.000	-0.010	59.780	0.100	0.100	0.000	0.000	0.000	0.000
47	A	55	ILE	0	0.031	0.014	62.219	0.113	0.113	0.000	0.000	0.000	0.000
48	A	56	GLU	-1	-0.938	-0.981	63.330	-5.005	-5.005	0.000	0.000	0.000	0.000
49	A	57	TYR	0	-0.032	-0.007	64.660	0.070	0.070	0.000	0.000	0.000	0.000
50	A	58	LEU	0	0.005	0.014	65.344	0.078	0.078	0.000	0.000	0.000	0.000
51	A	59	GLN	0	-0.076	-0.040	68.407	0.120	0.120	0.000	0.000	0.000	0.000
52	A	60	PRO	0	0.065	0.045	69.955	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	61	ASN	0	0.021	0.022	71.073	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	62	PRO	0	0.045	0.013	71.001	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	63	ALA	0	-0.005	0.000	71.857	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	64	SER	0	0.021	-0.005	73.913	0.006	0.006	0.000	0.000	0.000	0.000
57	A	65	ARG	1	0.871	0.937	66.642	4.751	4.751	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.015	0.002	69.020	-0.062	-0.062	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.850	0.907	70.024	4.221	4.221	0.000	0.000	0.000	0.000
60	A	68	LEU	0	-0.001	0.006	67.606	0.014	0.014	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.027	-0.031	65.757	-0.073	-0.073	0.000	0.000	0.000	0.000
62	A	70	MET	0	-0.120	-0.051	66.570	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	71	ILE	-1	-0.899	-0.915	66.719	-4.787	-4.787	0.000	0.000	0.000	0.000
64	A	84	PRO	1	0.901	0.949	73.663	4.268	4.268	0.000	0.000	0.000	0.000
65	A	85	GLY	0	0.040	0.034	74.539	0.056	0.056	0.000	0.000	0.000	0.000
66	A	86	TYR	0	-0.074	-0.069	72.326	0.006	0.006	0.000	0.000	0.000	0.000
67	A	87	PRO	0	0.037	0.035	77.728	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	88	GLN	0	0.041	0.000	74.040	-0.063	-0.063	0.000	0.000	0.000	0.000
69	A	89	ALA	0	-0.016	-0.015	77.960	0.056	0.056	0.000	0.000	0.000	0.000
70	A	90	GLU	-1	-0.843	-0.936	76.728	-4.134	-4.134	0.000	0.000	0.000	0.000
71	A	91	ALA	0	0.014	0.017	81.116	0.056	0.056	0.000	0.000	0.000	0.000
72	A	92	LEU	0	0.015	0.002	81.785	0.054	0.054	0.000	0.000	0.000	0.000
73	A	93	LEU	0	-0.036	-0.012	83.586	0.055	0.055	0.000	0.000	0.000	0.000
74	A	94	ALA	0	0.039	0.019	85.293	0.056	0.056	0.000	0.000	0.000	0.000
75	A	95	GLU	-1	-0.946	-0.975	85.964	-3.690	-3.690	0.000	0.000	0.000	0.000
76	A	96	ALA	0	-0.043	-0.019	88.706	0.058	0.058	0.000	0.000	0.000	0.000
77	A	97	MET	0	-0.040	-0.017	87.752	0.043	0.043	0.000	0.000	0.000	0.000
78	A	98	LEU	0	0.040	0.022	89.808	0.055	0.055	0.000	0.000	0.000	0.000
79	A	99	LYS	1	0.796	0.916	93.107	3.412	3.412	0.000	0.000	0.000	0.000
80	A	100	PHE	0	0.019	-0.014	93.809	0.041	0.041	0.000	0.000	0.000	0.000
81	A	101	GLY	0	0.048	0.034	95.451	0.034	0.034	0.000	0.000	0.000	0.000
82	A	102	ARG	1	0.917	0.955	96.935	3.265	3.265	0.000	0.000	0.000	0.000
83	A	103	GLU	-1	-0.973	-0.985	99.045	-3.229	-3.229	0.000	0.000	0.000	0.000
84	A	104	LEU	0	-0.035	-0.011	98.399	0.034	0.034	0.000	0.000	0.000	0.000
85	A	105	GLY	0	0.014	0.016	101.427	0.036	0.036	0.000	0.000	0.000	0.000
86	A	106	ASP	-1	-0.935	-0.995	101.624	-3.187	-3.187	0.000	0.000	0.000	0.000
87	A	107	ASP	-1	-0.978	-0.969	103.767	-2.961	-2.961	0.000	0.000	0.000	0.000
88	A	108	CYS	0	-0.077	-0.007	102.359	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	109	ASN	0	0.074	0.005	99.753	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	110	PHE	0	-0.011	-0.016	94.352	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	111	GLY	0	0.063	0.019	97.034	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	112	PRO	0	0.021	0.015	97.076	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	113	ALA	0	0.003	0.007	94.521	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	114	LEU	0	-0.043	-0.018	92.443	-0.052	-0.052	0.000	0.000	0.000	0.000
95	A	115	GLY	0	0.026	0.013	92.106	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	116	GLU	-1	-0.787	-0.869	91.782	-3.424	-3.424	0.000	0.000	0.000	0.000
97	A	117	VAL	0	-0.005	-0.010	87.364	-0.046	-0.046	0.000	0.000	0.000	0.000
98	A	118	GLY	0	0.028	0.006	87.414	-0.051	-0.051	0.000	0.000	0.000	0.000
99	A	119	GLU	-1	-0.933	-0.971	87.430	-3.616	-3.616	0.000	0.000	0.000	0.000
100	A	120	ALA	0	0.043	0.023	84.967	-0.046	-0.046	0.000	0.000	0.000	0.000
101	A	121	MET	0	-0.051	-0.028	83.125	-0.078	-0.078	0.000	0.000	0.000	0.000
102	A	122	ARG	1	0.862	0.922	82.493	3.692	3.692	0.000	0.000	0.000	0.000
103	A	123	GLU	-1	-0.904	-0.959	82.401	-3.826	-3.826	0.000	0.000	0.000	0.000
104	A	124	LEU	0	-0.015	-0.016	78.294	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	125	SER	0	0.021	0.004	77.941	-0.066	-0.066	0.000	0.000	0.000	0.000
106	A	126	GLU	-1	-0.871	-0.914	77.839	-3.920	-3.920	0.000	0.000	0.000	0.000
107	A	127	VAL	0	0.013	0.019	74.745	-0.062	-0.062	0.000	0.000	0.000	0.000
108	A	128	LYS	1	0.790	0.877	72.002	4.362	4.362	0.000	0.000	0.000	0.000
109	A	129	ASP	-1	-0.865	-0.949	73.055	-4.253	-4.253	0.000	0.000	0.000	0.000
110	A	130	SER	0	-0.065	-0.037	72.767	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	131	LEU	0	0.000	0.011	67.506	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	132	ASP	-1	-0.728	-0.823	68.269	-4.583	-4.583	0.000	0.000	0.000	0.000
113	A	133	ILE	0	-0.013	-0.012	68.028	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	134	GLU	-1	-0.909	-0.948	65.492	-4.841	-4.841	0.000	0.000	0.000	0.000
115	A	135	VAL	0	0.000	-0.010	62.773	-0.098	-0.098	0.000	0.000	0.000	0.000
116	A	136	LYS	1	0.788	0.884	62.922	4.878	4.878	0.000	0.000	0.000	0.000
117	A	137	GLN	0	0.010	-0.004	62.758	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	138	ASN	0	-0.019	-0.016	61.210	-0.092	-0.092	0.000	0.000	0.000	0.000
119	A	139	PHE	0	-0.055	-0.021	56.122	-0.093	-0.093	0.000	0.000	0.000	0.000
120	A	140	ILE	0	0.008	0.002	58.126	-0.099	-0.099	0.000	0.000	0.000	0.000
121	A	141	ASP	-1	-0.770	-0.876	58.607	-5.208	-5.208	0.000	0.000	0.000	0.000
122	A	142	PRO	0	-0.055	-0.031	55.912	-0.108	-0.108	0.000	0.000	0.000	0.000
123	A	143	LEU	0	-0.016	0.001	53.282	-0.146	-0.146	0.000	0.000	0.000	0.000
124	A	144	GLN	0	-0.007	-0.022	54.017	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	145	ASN	0	-0.055	-0.026	52.189	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	146	LEU	0	-0.007	0.007	48.272	-0.117	-0.117	0.000	0.000	0.000	0.000
127	A	147	HIS	0	-0.023	-0.014	49.531	-0.228	-0.228	0.000	0.000	0.000	0.000
128	A	148	ASP	-1	-0.867	-0.931	50.177	-6.015	-6.015	0.000	0.000	0.000	0.000
129	A	149	LYS	1	0.886	0.952	49.263	6.247	6.247	0.000	0.000	0.000	0.000
130	A	150	ASP	-1	-0.842	-0.909	47.207	-6.557	-6.557	0.000	0.000	0.000	0.000
131	A	151	LEU	0	0.029	0.006	44.932	-0.216	-0.216	0.000	0.000	0.000	0.000
132	A	152	ARG	1	0.841	0.931	44.436	6.135	6.135	0.000	0.000	0.000	0.000
133	A	153	GLU	-1	-0.908	-0.969	44.515	-6.823	-6.823	0.000	0.000	0.000	0.000
134	A	154	ILE	0	0.031	0.020	39.993	-0.244	-0.244	0.000	0.000	0.000	0.000
135	A	155	GLN	0	-0.010	-0.010	39.631	-0.423	-0.423	0.000	0.000	0.000	0.000
136	A	156	SER	0	-0.062	-0.035	39.461	-0.225	-0.225	0.000	0.000	0.000	0.000
137	A	157	ALA	0	-0.003	-0.008	38.361	-0.231	-0.231	0.000	0.000	0.000	0.000
138	A	158	LEU	0	0.024	0.011	35.251	-0.326	-0.326	0.000	0.000	0.000	0.000
139	A	159	GLN	0	0.009	0.007	34.483	-0.233	-0.233	0.000	0.000	0.000	0.000
140	A	160	HIS	0	-0.037	-0.006	34.413	-0.418	-0.418	0.000	0.000	0.000	0.000
141	A	161	HIS	0	0.025	-0.002	31.856	-0.469	-0.469	0.000	0.000	0.000	0.000
142	A	162	LEU	0	0.031	0.040	29.528	-0.431	-0.431	0.000	0.000	0.000	0.000
143	A	163	LYS	1	0.946	0.966	29.433	8.828	8.828	0.000	0.000	0.000	0.000
144	A	164	LYS	1	0.846	0.911	29.319	9.086	9.086	0.000	0.000	0.000	0.000
145	A	165	LEU	0	0.003	0.021	24.067	-0.458	-0.458	0.000	0.000	0.000	0.000
146	A	166	GLU	-1	-0.804	-0.891	24.021	-13.534	-13.534	0.000	0.000	0.000	0.000
147	A	167	GLY	0	0.002	0.001	24.409	-0.438	-0.438	0.000	0.000	0.000	0.000
148	A	168	ARG	1	0.867	0.938	23.577	10.683	10.683	0.000	0.000	0.000	0.000
149	A	169	ARG	1	0.881	0.931	19.997	13.725	13.725	0.000	0.000	0.000	0.000
150	A	170	LEU	0	-0.032	-0.013	19.581	-1.030	-1.030	0.000	0.000	0.000	0.000
151	A	171	ASP	-1	-0.916	-0.955	20.262	-13.072	-13.072	0.000	0.000	0.000	0.000
152	A	172	PHE	0	-0.041	-0.026	13.815	-0.722	-0.722	0.000	0.000	0.000	0.000
153	A	173	ASP	-1	-0.873	-0.945	14.636	-20.870	-20.870	0.000	0.000	0.000	0.000
154	A	174	TYR	0	0.024	-0.007	15.856	-0.700	-0.700	0.000	0.000	0.000	0.000
155	A	175	LYS	1	0.814	0.917	17.551	15.009	15.009	0.000	0.000	0.000	0.000
156	A	176	LYS	1	0.891	0.946	10.303	23.960	23.960	0.000	0.000	0.000	0.000
157	A	177	LYS	1	0.917	0.949	13.051	15.993	15.993	0.000	0.000	0.000	0.000
158	A	178	ARG	1	0.898	0.975	14.533	14.784	14.784	0.000	0.000	0.000	0.000
159	A	179	GLN	0	0.028	0.006	15.073	-0.176	-0.176	0.000	0.000	0.000	0.000
160	A	180	GLY	0	0.003	0.017	10.824	-0.839	-0.839	0.000	0.000	0.000	0.000
161	A	181	LYS	1	0.866	0.919	10.544	19.433	19.433	0.000	0.000	0.000	0.000
162	A	182	ILE	0	0.017	0.006	11.960	1.318	1.318	0.000	0.000	0.000	0.000
163	A	183	PRO	0	-0.021	-0.031	14.040	-0.908	-0.908	0.000	0.000	0.000	0.000
164	A	184	ASP	-1	-0.868	-0.941	14.010	-18.803	-18.803	0.000	0.000	0.000	0.000
165	A	185	GLU	-1	-0.781	-0.865	16.094	-13.072	-13.072	0.000	0.000	0.000	0.000
166	A	186	GLU	-1	-0.847	-0.924	18.521	-14.536	-14.536	0.000	0.000	0.000	0.000
167	A	187	LEU	0	-0.100	-0.041	12.810	-0.229	-0.229	0.000	0.000	0.000	0.000
168	A	188	ARG	1	0.899	0.922	17.082	13.342	13.342	0.000	0.000	0.000	0.000
169	A	189	GLN	0	0.027	0.017	19.453	0.203	0.203	0.000	0.000	0.000	0.000
170	A	190	ALA	0	-0.048	-0.020	18.622	0.425	0.425	0.000	0.000	0.000	0.000
171	A	191	LEU	0	-0.019	-0.023	15.776	0.072	0.072	0.000	0.000	0.000	0.000
172	A	192	GLU	-1	-0.924	-0.950	20.075	-11.141	-11.141	0.000	0.000	0.000	0.000
173	A	193	LYS	1	0.951	0.979	23.647	12.159	12.159	0.000	0.000	0.000	0.000
174	A	194	PHE	0	-0.022	-0.012	19.723	0.194	0.194	0.000	0.000	0.000	0.000
175	A	195	ASP	-1	-0.932	-0.967	22.705	-11.697	-11.697	0.000	0.000	0.000	0.000
176	A	196	GLU	-1	-0.791	-0.898	24.287	-9.942	-9.942	0.000	0.000	0.000	0.000
177	A	197	SER	0	-0.073	-0.058	26.017	0.379	0.379	0.000	0.000	0.000	0.000
178	A	198	LYS	1	0.889	0.935	20.938	13.222	13.222	0.000	0.000	0.000	0.000
179	A	199	GLU	-1	-0.895	-0.938	26.929	-9.743	-9.743	0.000	0.000	0.000	0.000
180	A	200	ILE	0	-0.036	-0.022	29.771	0.357	0.357	0.000	0.000	0.000	0.000
181	A	201	ALA	0	-0.009	0.009	29.263	0.307	0.307	0.000	0.000	0.000	0.000
182	A	202	GLU	-1	-0.905	-0.963	29.745	-9.492	-9.492	0.000	0.000	0.000	0.000
183	A	203	SER	0	-0.014	-0.006	31.918	0.371	0.371	0.000	0.000	0.000	0.000
184	A	204	SER	0	-0.044	-0.037	34.618	0.328	0.328	0.000	0.000	0.000	0.000
185	A	205	MET	0	-0.006	-0.005	33.086	0.308	0.308	0.000	0.000	0.000	0.000
186	A	206	PHE	0	0.000	-0.019	33.555	0.223	0.223	0.000	0.000	0.000	0.000
187	A	207	ASN	0	0.017	0.015	37.849	0.323	0.323	0.000	0.000	0.000	0.000
188	A	208	LEU	0	-0.015	-0.023	37.789	0.190	0.190	0.000	0.000	0.000	0.000
189	A	209	LEU	0	-0.031	-0.010	37.584	0.096	0.096	0.000	0.000	0.000	0.000
190	A	210	GLU	-1	-0.953	-0.960	41.425	-6.672	-6.672	0.000	0.000	0.000	0.000
191	A	211	MET	0	0.033	0.002	44.159	0.076	0.076	0.000	0.000	0.000	0.000
192	A	212	ASP	-1	-0.910	-0.929	43.405	-6.986	-6.986	0.000	0.000	0.000	0.000
193	A	213	ILE	0	0.026	0.006	45.552	0.154	0.154	0.000	0.000	0.000	0.000
194	A	214	GLU	-1	-0.909	-0.936	48.022	-6.187	-6.187	0.000	0.000	0.000	0.000
195	A	215	GLN	0	0.001	-0.018	47.482	0.027	0.027	0.000	0.000	0.000	0.000
196	A	216	VAL	0	-0.028	-0.014	49.143	0.140	0.140	0.000	0.000	0.000	0.000
197	A	217	SER	0	-0.032	-0.025	51.761	0.164	0.164	0.000	0.000	0.000	0.000
198	A	218	GLN	0	0.022	0.007	52.238	0.052	0.052	0.000	0.000	0.000	0.000
199	A	219	LEU	0	-0.018	-0.016	52.645	0.119	0.119	0.000	0.000	0.000	0.000
200	A	220	SER	0	-0.037	-0.022	55.638	0.114	0.114	0.000	0.000	0.000	0.000
201	A	221	ALA	0	0.015	0.017	58.004	0.113	0.113	0.000	0.000	0.000	0.000
202	A	222	LEU	0	-0.029	0.003	59.385	0.107	0.107	0.000	0.000	0.000	0.000
203	A	223	VAL	0	0.012	0.000	59.566	0.100	0.100	0.000	0.000	0.000	0.000
204	A	224	GLN	0	-0.034	-0.015	62.139	0.036	0.036	0.000	0.000	0.000	0.000
205	A	225	ALA	0	0.078	0.047	64.026	0.088	0.088	0.000	0.000	0.000	0.000
206	A	226	GLN	0	-0.028	-0.033	63.543	0.039	0.039	0.000	0.000	0.000	0.000
207	A	227	LEU	0	-0.050	-0.020	65.610	0.087	0.087	0.000	0.000	0.000	0.000
208	A	228	GLU	-1	-0.913	-0.961	67.831	-4.363	-4.363	0.000	0.000	0.000	0.000
209	A	229	TYR	0	0.002	0.008	70.030	0.073	0.073	0.000	0.000	0.000	0.000
210	A	230	HIS	0	0.015	-0.002	68.927	0.122	0.122	0.000	0.000	0.000	0.000
211	A	231	LYS	1	0.892	0.951	70.129	4.535	4.535	0.000	0.000	0.000	0.000
212	A	232	GLN	0	0.029	0.003	73.656	0.056	0.056	0.000	0.000	0.000	0.000
213	A	233	ALA	0	0.030	0.016	75.545	0.070	0.070	0.000	0.000	0.000	0.000
214	A	234	VAL	0	-0.025	-0.013	75.493	0.063	0.063	0.000	0.000	0.000	0.000
215	A	235	GLN	0	-0.025	-0.012	77.937	0.042	0.042	0.000	0.000	0.000	0.000
216	A	236	ILE	0	0.013	0.023	79.368	0.056	0.056	0.000	0.000	0.000	0.000
217	A	237	LEU	0	0.009	-0.001	78.993	0.060	0.060	0.000	0.000	0.000	0.000
218	A	238	GLN	0	-0.035	-0.007	79.730	0.068	0.068	0.000	0.000	0.000	0.000
219	A	239	GLN	0	-0.011	0.000	83.832	0.080	0.080	0.000	0.000	0.000	0.000
220	A	240	VAL	0	0.008	-0.001	85.483	0.051	0.051	0.000	0.000	0.000	0.000
221	A	241	THR	0	-0.010	-0.011	85.334	0.043	0.043	0.000	0.000	0.000	0.000
222	A	242	VAL	0	-0.019	-0.008	87.841	0.048	0.048	0.000	0.000	0.000	0.000
223	A	243	ARG	1	0.791	0.867	90.224	3.414	3.414	0.000	0.000	0.000	0.000
224	A	244	LEU	0	0.012	0.009	89.430	0.050	0.050	0.000	0.000	0.000	0.000
225	A	245	GLU	-1	-0.911	-0.963	90.405	-3.505	-3.505	0.000	0.000	0.000	0.000
226	A	246	GLU	-1	-0.962	-0.967	93.473	-3.271	-3.271	0.000	0.000	0.000	0.000
227	A	247	ARG	1	0.800	0.874	95.853	3.328	3.328	0.000	0.000	0.000	0.000
228	A	248	ILE	0	-0.009	-0.007	93.950	0.035	0.035	0.000	0.000	0.000	0.000
229	A	249	ARG	1	0.836	0.932	96.219	3.317	3.317	0.000	0.000	0.000	0.000
230	A	250	GLN	0	-0.072	-0.048	99.611	0.041	0.041	0.000	0.000	0.000	0.000
231	A	251	ALA	-1	-0.867	-0.885	101.523	-3.072	-3.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLN)