FMO DATABASE

FMODB ID: 7KQVK

Calculation Name: 3TOC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion | 1,2-ethanediol

Ligand 3-letter code: CA | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3TOC

Chain ID: A

ChEMBL ID:

UniProt ID: Q99ZV9

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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2505855.992226
FMO2-HF: Nuclear repulsion	2416365.040617
FMO2-HF: Total energy	-89490.951609
FMO2-MP2: Total energy	-89750.638182

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:1:MET)

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

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.
-294.431	-284.543	35.065	-17.436	-27.514	-0.178

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.695 / q_NPA : 0.854

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	3	LEU	0	0.067	0.046	3.811	0.472	2.469	-0.019	-0.962	-1.015	-0.003
13	A	13	PRO	0	-0.054	-0.024	4.778	-7.859	-7.781	-0.001	-0.025	-0.052	0.000
14	A	14	LEU	0	0.017	0.005	2.101	5.327	6.303	3.367	-1.390	-2.952	-0.004
15	A	15	ARG	1	0.938	0.948	1.957	-2.256	0.285	5.677	-4.594	-3.624	-0.065
16	A	16	GLY	0	0.023	0.024	4.468	6.719	6.827	-0.001	-0.031	-0.075	0.000
46	A	46	PHE	0	0.044	0.022	3.667	-3.301	-2.920	0.003	-0.057	-0.327	0.000
47	A	47	PHE	0	-0.044	-0.024	4.229	3.141	3.526	-0.001	-0.089	-0.294	0.000
48	A	48	ASP	-1	-0.827	-0.929	2.407	-69.595	-67.029	3.473	-2.795	-3.244	-0.031
49	A	49	HIS	0	0.044	0.018	1.939	-30.647	-32.733	12.727	-4.504	-6.137	-0.057
50	A	50	LYS	1	0.870	0.939	3.541	41.018	41.097	0.026	-0.008	-0.097	0.000
54	A	54	ILE	0	-0.064	-0.026	2.092	0.955	0.326	3.619	-0.559	-2.430	-0.002
162	A	162	LYS	1	0.776	0.880	2.357	29.650	30.028	1.130	-0.362	-1.146	0.002
163	A	163	LEU	0	0.016	0.013	2.501	-7.014	-4.421	2.479	-1.350	-3.722	-0.016
164	A	164	LEU	0	-0.015	0.010	3.937	2.538	2.667	0.011	-0.017	-0.124	0.000
191	A	191	THR	0	-0.062	-0.037	2.494	-5.628	-5.363	2.576	-0.679	-2.162	-0.002
192	A	192	VAL	0	-0.014	-0.016	5.270	1.784	1.911	-0.001	-0.014	-0.113	0.000
4	A	4	ASN	0	0.029	-0.004	6.093	1.060	1.060	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.097	0.031	9.649	0.593	0.593	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.033	-0.020	13.103	-0.105	-0.105	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.024	-0.005	16.424	0.717	0.717	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.010	0.019	11.424	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.834	-0.900	15.523	-16.366	-16.366	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.995	-1.001	12.162	-24.141	-24.141	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.060	-0.039	8.075	-0.895	-0.895	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.065	0.049	7.863	-1.081	-1.081	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.040	0.021	6.779	-2.006	-2.006	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.017	-0.013	6.620	-1.044	-1.044	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.037	0.014	8.815	0.499	0.499	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.021	-0.012	10.089	-0.953	-0.953	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.001	0.009	12.636	0.761	0.761	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.027	-0.023	14.033	-0.366	-0.366	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.878	-0.942	17.690	-13.080	-13.080	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.814	-0.902	21.240	-11.958	-11.958	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.006	-0.016	21.287	-0.481	-0.481	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.028	-0.011	22.544	0.011	0.011	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.022	0.011	17.533	-0.197	-0.197	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.013	0.006	16.919	-0.555	-0.555	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.036	-0.030	17.636	-0.435	-0.435	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.893	0.955	18.365	13.352	13.352	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.048	0.031	12.333	-0.475	-0.475	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.006	0.009	13.886	-0.962	-0.962	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.052	-0.030	15.384	-0.058	-0.058	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.082	-0.080	13.874	0.154	0.154	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.054	-0.024	11.076	-1.589	-1.589	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.046	-0.021	12.031	-0.177	-0.177	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.072	-0.046	14.877	0.741	0.741	0.000	0.000	0.000	0.000
38	A	38	TYR	-1	-0.755	-0.879	7.603	-27.890	-27.890	0.000	0.000	0.000	0.000
39	A	39	GLU	0	-0.056	-0.024	11.106	-0.229	-0.229	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.949	-0.968	12.877	-13.874	-13.874	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.844	-0.907	15.496	-14.850	-14.850	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.009	-0.001	13.355	-1.509	-1.509	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.882	-0.924	14.234	-16.619	-16.619	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.040	-0.009	9.656	-0.777	-0.777	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.765	0.869	9.280	22.750	22.750	0.000	0.000	0.000	0.000
51	A	51	MET	0	0.013	0.008	5.576	5.165	5.165	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.796	0.900	6.080	33.262	33.262	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.092	0.049	6.067	-4.385	-4.385	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.918	0.968	5.423	23.357	23.357	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.815	-0.907	7.221	-19.030	-19.030	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.035	0.015	9.354	-0.216	-0.216	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.856	-0.925	5.313	-28.195	-28.195	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.061	0.035	4.906	-2.770	-2.770	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.038	0.005	6.811	2.380	2.380	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.030	0.026	9.349	-1.352	-1.352	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.018	-0.007	11.956	1.104	1.104	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.015	-0.003	14.913	-0.352	-0.352	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.841	-0.909	18.092	-11.471	-11.471	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.024	0.001	18.269	-0.300	-0.300	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.019	0.011	20.089	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.021	0.004	23.242	0.200	0.200	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.041	-0.015	14.566	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.817	-0.911	19.825	-11.580	-11.580	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.020	-0.014	17.930	-0.589	-0.589	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.013	-0.027	19.816	-0.066	-0.066	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.073	0.050	18.936	0.326	0.326	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.033	-0.009	21.550	-0.165	-0.165	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.052	-0.025	17.166	0.311	0.311	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.028	0.020	16.865	-0.240	-0.240	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.007	0.017	19.318	0.046	0.046	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.945	0.974	21.869	11.704	11.704	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.052	-0.024	16.394	0.136	0.136	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.060	0.032	20.563	0.043	0.043	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.040	-0.039	22.436	0.280	0.280	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.033	0.016	22.684	0.270	0.270	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.845	-0.898	21.342	-12.844	-12.844	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.016	0.012	23.352	0.230	0.230	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.899	-0.955	26.786	-9.365	-9.365	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.094	-0.062	24.615	0.109	0.109	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.013	-0.022	24.186	0.518	0.518	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.030	-0.021	28.112	0.308	0.308	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.019	-0.010	28.738	0.543	0.543	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.940	-0.954	27.753	-10.558	-10.558	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.875	0.941	30.994	9.523	9.523	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.059	0.032	34.386	0.184	0.184	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.900	-0.955	36.953	-7.440	-7.440	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.039	-0.024	36.638	0.158	0.158	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.858	0.926	34.174	8.443	8.443	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.018	0.020	37.206	0.159	0.159	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.021	-0.015	40.659	0.215	0.215	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.008	0.002	36.291	0.133	0.133	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.774	-0.879	38.192	-7.823	-7.823	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.934	0.975	40.848	6.463	6.463	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.045	-0.019	42.319	0.178	0.178	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.037	0.016	39.241	0.127	0.127	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.003	0.020	42.696	0.097	0.097	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.022	-0.026	45.370	0.152	0.152	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.028	-0.017	43.146	0.109	0.109	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.004	-0.014	44.228	0.045	0.045	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.965	-0.978	46.573	-5.752	-5.752	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.035	-0.021	49.818	0.112	0.112	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.010	0.002	45.639	0.078	0.078	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.026	0.014	48.701	0.065	0.065	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.060	-0.020	51.197	0.109	0.109	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.908	-0.964	52.246	-5.390	-5.390	0.000	0.000	0.000	0.000
112	A	112	CYS	0	-0.116	-0.064	50.634	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.055	-0.023	53.373	0.061	0.061	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.949	-0.974	56.709	-4.933	-4.933	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.078	-0.028	55.303	0.079	0.079	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.967	-0.986	57.437	-4.928	-4.928	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.079	-0.037	54.617	0.041	0.041	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.914	-0.959	56.028	-5.215	-5.215	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.072	-0.027	50.935	-0.095	-0.095	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.978	-0.981	48.087	-6.077	-6.077	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.044	-0.037	45.843	-0.051	-0.051	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.903	-0.951	41.270	-7.040	-7.040	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-1.027	-1.012	38.448	-7.545	-7.545	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.005	0.007	38.798	-0.059	-0.059	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.017	-0.034	34.252	-0.156	-0.156	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.023	-0.009	32.128	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.021	-0.004	27.113	-0.103	-0.103	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.807	-0.882	31.120	-8.190	-8.190	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.003	0.022	33.715	0.059	0.059	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.026	-0.012	28.518	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.875	0.941	27.680	9.652	9.652	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.028	-0.025	31.487	0.082	0.082	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.060	-0.017	33.445	0.154	0.154	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.012	-0.001	31.865	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.046	-0.016	27.413	-0.163	-0.163	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.952	0.974	25.888	9.119	9.119	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.008	0.009	21.517	0.100	0.100	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.764	-0.863	25.003	-9.460	-9.460	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.058	-0.047	23.813	-0.351	-0.351	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.100	-0.038	26.559	0.102	0.102	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.103	-0.080	29.953	0.213	0.213	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.793	-0.857	24.539	-11.215	-11.215	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.027	-0.034	26.205	-0.112	-0.112	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.010	-0.014	21.693	-0.321	-0.321	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.063	0.035	20.298	-0.658	-0.658	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.810	-0.883	20.988	-11.284	-11.284	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.819	0.908	20.479	12.012	12.012	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.049	-0.027	17.210	-0.679	-0.679	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.012	0.006	16.653	-0.981	-0.981	0.000	0.000	0.000	0.000
150	A	150	GLU	0	-0.048	-0.049	17.708	-0.432	-0.432	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.015	-0.005	13.775	-0.376	-0.376	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.018	-0.010	11.840	-0.949	-0.949	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.024	-0.012	13.750	-0.345	-0.345	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.034	-0.017	14.293	-0.058	-0.058	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.004	-0.010	6.010	-0.088	-0.088	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.950	0.989	11.267	15.712	15.712	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.100	-0.060	12.851	-0.146	-0.146	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.033	-0.001	11.397	0.403	0.403	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.010	-0.006	10.108	-1.255	-1.255	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.899	0.948	9.667	15.798	15.798	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.794	0.891	6.786	18.927	18.927	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.016	0.000	7.291	-1.728	-1.728	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.007	-0.001	9.837	1.790	1.790	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.001	-0.004	13.193	-0.717	-0.717	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.019	-0.021	15.798	0.782	0.782	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.007	0.007	15.871	0.629	0.629	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.030	-0.005	18.330	0.505	0.505	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.028	-0.013	19.647	0.570	0.570	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.074	-0.038	21.207	0.673	0.673	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.006	0.018	18.856	0.239	0.239	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.016	-0.004	23.117	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.879	0.925	22.707	12.169	12.169	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.872	-0.945	22.004	-12.406	-12.406	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.823	-0.883	21.979	-12.340	-12.340	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.023	0.004	17.115	-0.713	-0.713	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.014	-0.006	17.544	-1.035	-1.035	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.004	-0.012	18.248	-0.588	-0.588	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.032	-0.013	15.419	-0.513	-0.513	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.015	-0.013	12.285	-1.812	-1.812	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.956	-0.969	13.920	-16.242	-16.242	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.020	0.001	15.092	-0.685	-0.685	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.002	-0.003	9.583	-0.642	-0.642	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.045	-0.018	11.427	-2.110	-2.110	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.021	-0.008	12.628	-0.581	-0.581	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.033	-0.027	12.901	0.858	0.858	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.128	-0.061	10.143	-1.611	-1.611	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.005	0.010	8.077	-2.417	-2.417	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.010	0.009	6.697	-2.069	-2.069	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.001	0.001	8.480	1.905	1.905	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.026	0.016	11.037	-0.395	-0.395	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.795	-0.907	13.667	-15.095	-15.095	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.003	0.019	17.161	-0.187	-0.187	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.899	0.928	19.993	12.884	12.884	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.730	-0.841	19.706	-14.309	-14.309	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.008	0.015	16.514	0.710	0.710	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.067	-0.072	19.442	-0.198	-0.198	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.844	-0.911	21.643	-13.323	-13.323	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.011	-0.001	16.443	-0.155	-0.155	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.037	0.030	13.953	0.097	0.097	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.081	-0.044	13.450	-0.930	-0.930	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.034	0.003	9.582	-0.678	-0.678	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.008	-0.009	13.990	0.343	0.343	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.031	-0.009	14.382	-0.805	-0.805	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.874	-0.930	18.037	-13.730	-13.730	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.949	-0.983	21.267	-12.012	-12.012	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.986	-0.993	23.601	-12.212	-12.212	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.122	-0.076	19.500	0.126	0.126	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.055	-0.014	19.103	-0.996	-0.996	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.013	0.012	13.576	-0.543	-0.543	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.006	0.002	17.565	0.257	0.257	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.030	-0.024	14.030	-1.076	-1.076	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.787	0.866	16.795	14.826	14.826	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.067	-0.045	17.532	-0.144	-0.144	0.000	0.000	0.000	0.000
219	A	219	MET	-1	-0.909	-0.930	12.555	-17.897	-17.897	0.000	0.000	0.000	0.000

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