FMO DATABASE

FMODB ID: NL83Q

Calculation Name: 2I3D-A-Xray547

Preferred Name:

Target Type:

Ligand Name: magnesium ion | chloride ion

Ligand 3-letter code: MG | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2I3D

Chain ID: A

ChEMBL ID:

UniProt ID: A9CIK7

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	218
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2695470.902052
FMO2-HF: Nuclear repulsion	2610190.462272
FMO2-HF: Total energy	-85280.439781
FMO2-MP2: Total energy	-85529.015649

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-18.874	-11.558	4.779	-5.64	-6.452	-0.05

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.885 / q_NPA : 0.928

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	4	VAL	0	-0.009	0.014	3.708	-3.537	-1.740	-0.007	-0.861	-0.929	0.000
15	A	16	ARG	1	0.694	0.844	3.242	37.327	37.789	0.016	-0.125	-0.353	0.000
16	A	17	TYR	0	0.051	-0.005	3.130	4.145	5.054	0.025	-0.279	-0.654	-0.001
17	A	18	GLN	0	-0.037	-0.029	2.168	-32.011	-27.966	4.747	-4.354	-4.437	-0.049
18	A	19	PRO	0	-0.003	0.023	4.715	5.487	5.531	-0.001	-0.017	-0.025	0.000
49	A	50	PHE	0	-0.029	-0.015	4.770	-0.584	-0.525	-0.001	-0.004	-0.054	0.000
4	A	5	ILE	0	-0.009	-0.013	6.076	3.736	3.736	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.000	0.020	9.795	-0.341	-0.341	0.000	0.000	0.000	0.000
6	A	7	ASN	0	-0.008	-0.015	12.415	0.525	0.525	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.086	0.036	16.178	-0.259	-0.259	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.051	-0.030	18.393	0.335	0.335	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.006	0.015	20.771	0.591	0.591	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.003	0.011	20.011	0.150	0.150	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.930	0.957	14.488	17.758	17.758	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.027	0.028	13.748	0.921	0.921	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.794	-0.890	9.858	-28.941	-28.941	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.052	0.010	8.213	2.428	2.428	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.002	-0.005	7.558	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.895	0.932	10.856	24.012	24.012	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.853	-0.915	12.454	-15.693	-15.693	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.921	0.948	15.172	16.196	16.196	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.066	-0.063	17.396	0.772	0.772	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.016	0.026	14.390	0.663	0.663	0.000	0.000	0.000	0.000
25	A	26	PRO	0	0.047	0.055	15.834	-0.473	-0.473	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.001	-0.011	12.451	-1.696	-1.696	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.006	0.004	12.393	1.423	1.423	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.011	-0.004	11.731	-2.309	-2.309	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.031	-0.021	11.477	1.300	1.300	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.020	-0.005	13.571	-0.870	-0.870	0.000	0.000	0.000	0.000
31	A	32	HIS	0	0.003	-0.003	14.280	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.006	0.000	17.075	0.546	0.546	0.000	0.000	0.000	0.000
33	A	34	HIS	0	0.122	0.080	19.963	-0.666	-0.666	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.034	0.013	21.067	0.009	0.009	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.046	-0.017	22.084	0.005	0.005	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.034	-0.028	23.268	0.411	0.411	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.025	0.020	20.931	-0.271	-0.271	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.037	-0.003	18.611	-0.814	-0.814	0.000	0.000	0.000	0.000
39	A	40	THR	0	0.002	-0.003	13.938	-0.685	-0.685	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.010	0.001	8.209	-0.449	-0.449	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.006	-0.006	8.826	-3.489	-3.489	0.000	0.000	0.000	0.000
42	A	43	ASN	0	0.018	0.011	11.638	0.845	0.845	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.047	0.016	14.074	-1.152	-1.152	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.050	0.029	14.910	-0.689	-0.689	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.014	0.013	12.125	-0.218	-0.218	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.035	-0.016	7.403	-2.577	-2.577	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.027	0.000	11.089	-1.467	-1.467	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.042	0.022	13.748	-0.046	-0.046	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.000	-0.012	8.857	-0.186	-0.186	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.029	0.029	10.530	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.038	0.008	12.303	0.265	0.265	0.000	0.000	0.000	0.000
53	A	54	GLN	0	-0.011	-0.004	5.906	-0.510	-0.510	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.872	0.926	10.163	19.563	19.563	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.683	0.806	12.974	16.563	16.563	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.004	0.012	12.945	0.739	0.739	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.061	0.036	12.715	0.051	0.051	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.016	0.003	9.131	-2.883	-2.883	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.028	-0.008	8.147	2.578	2.578	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.044	-0.021	6.969	-5.973	-5.973	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.863	0.948	5.755	36.692	36.692	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.001	-0.022	8.695	-3.719	-3.719	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.030	0.017	11.074	1.733	1.733	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.036	0.030	13.434	-0.198	-0.198	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.869	0.923	17.022	13.540	13.540	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.076	-0.033	19.372	0.656	0.656	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.034	0.003	15.319	0.046	0.046	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.006	-0.009	14.291	-1.378	-1.378	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.837	0.888	10.633	26.089	26.089	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.054	-0.030	14.493	-0.545	-0.545	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.023	-0.004	16.053	0.497	0.497	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.040	0.018	19.645	-0.071	-0.071	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.939	-0.970	22.936	-11.290	-11.290	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.014	-0.016	20.127	-0.299	-0.299	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.786	-0.905	24.115	-11.524	-11.524	0.000	0.000	0.000	0.000
76	A	77	HIS	0	-0.021	-0.022	26.408	-0.147	-0.147	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.055	0.007	24.987	0.069	0.069	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.029	0.004	24.861	-0.332	-0.332	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.003	-0.011	24.125	-0.205	-0.205	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.767	-0.889	20.562	-13.864	-13.864	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.003	-0.001	19.979	-0.810	-0.810	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.052	-0.034	21.291	-0.164	-0.164	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.802	-0.879	17.328	-16.210	-16.210	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.004	-0.017	16.452	-1.126	-1.126	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.023	-0.004	16.952	-0.544	-0.544	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.026	-0.002	17.147	-0.215	-0.215	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.031	-0.011	12.789	-0.984	-0.984	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.018	-0.006	12.992	-1.589	-1.589	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.807	-0.885	15.094	-16.034	-16.034	0.000	0.000	0.000	0.000
90	A	91	TRP	0	-0.011	-0.005	6.466	-1.090	-1.090	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.003	0.001	9.573	-1.108	-1.108	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.004	-0.032	11.812	0.046	0.046	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.100	-0.058	13.764	0.417	0.417	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.032	-0.011	8.946	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.035	-0.005	9.818	-2.859	-2.859	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.058	0.034	14.228	0.616	0.616	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.910	-0.950	17.962	-14.445	-14.445	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.092	-0.050	15.685	0.477	0.477	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.927	0.958	17.833	14.364	14.364	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.029	0.002	19.561	0.329	0.329	0.000	0.000	0.000	0.000
101	A	102	CYS	0	-0.067	-0.021	17.039	-1.377	-1.377	0.000	0.000	0.000	0.000
102	A	103	TRP	0	0.057	0.025	16.950	0.783	0.783	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.010	0.004	16.575	-1.107	-1.107	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.011	0.006	15.815	0.845	0.845	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.025	0.015	16.827	-0.976	-0.976	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.045	-0.053	18.358	0.501	0.501	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.034	-0.029	20.477	-0.063	-0.063	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.007	0.006	21.215	0.144	0.144	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.067	0.028	19.626	0.085	0.085	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.030	-0.005	20.553	-0.248	-0.248	0.000	0.000	0.000	0.000
111	A	112	TRP	0	0.000	-0.009	22.929	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.059	-0.007	20.479	0.158	0.158	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.043	0.005	20.658	-0.099	-0.099	0.000	0.000	0.000	0.000
114	A	115	MET	0	0.010	0.019	21.419	0.186	0.186	0.000	0.000	0.000	0.000
115	A	116	GLN	0	-0.001	-0.003	25.009	0.538	0.538	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.046	-0.025	18.291	0.187	0.187	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.006	-0.007	22.809	0.110	0.110	0.000	0.000	0.000	0.000
118	A	119	MET	0	-0.032	0.000	24.151	0.206	0.206	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.892	0.952	24.364	12.559	12.559	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.735	0.858	19.527	14.740	14.740	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.043	0.013	23.794	-0.236	-0.236	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.740	-0.842	19.954	-14.079	-14.079	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.052	-0.031	19.794	-0.558	-0.558	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.810	-0.883	22.005	-12.617	-12.617	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.003	0.009	22.232	0.525	0.525	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.018	-0.007	21.284	-0.621	-0.621	0.000	0.000	0.000	0.000
127	A	128	MET	0	-0.019	0.004	19.258	0.165	0.165	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.013	-0.028	21.143	-0.670	-0.670	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.018	0.014	19.798	0.569	0.569	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.003	-0.016	23.284	-0.160	-0.160	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.003	0.006	26.139	-0.076	-0.076	0.000	0.000	0.000	0.000
132	A	133	GLN	0	0.047	0.021	26.466	-0.129	-0.129	0.000	0.000	0.000	0.000
133	A	134	PRO	0	0.017	0.014	29.823	0.031	0.031	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.011	-0.009	32.826	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.088	-0.036	30.375	0.107	0.107	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.010	-0.011	27.545	-0.111	-0.111	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.775	-0.862	31.428	-8.854	-8.854	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.015	-0.009	27.570	-0.392	-0.392	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.088	-0.060	32.434	0.013	0.013	0.000	0.000	0.000	0.000
140	A	141	PHE	0	-0.021	-0.008	28.044	0.126	0.126	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.010	0.006	28.609	-0.107	-0.107	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.052	-0.015	32.664	0.232	0.232	0.000	0.000	0.000	0.000
143	A	144	PRO	0	-0.022	-0.008	34.481	0.151	0.151	0.000	0.000	0.000	0.000
144	A	145	CYS	0	0.012	-0.015	29.374	-0.362	-0.362	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.027	-0.008	27.649	0.230	0.230	0.000	0.000	0.000	0.000
146	A	147	SER	0	0.023	-0.009	25.654	0.188	0.188	0.000	0.000	0.000	0.000
147	A	148	SER	0	0.042	0.022	28.097	0.314	0.314	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.020	-0.003	25.418	-0.548	-0.548	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.040	0.005	22.985	0.480	0.480	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.010	-0.007	25.152	-0.363	-0.363	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.034	0.018	23.672	0.277	0.277	0.000	0.000	0.000	0.000
152	A	153	ASN	0	0.021	0.011	26.154	-0.430	-0.430	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.034	0.022	28.599	0.020	0.020	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.774	-0.893	30.644	-8.820	-8.820	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.027	-0.004	32.964	0.264	0.264	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.790	-0.886	29.251	-10.490	-10.490	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.933	0.955	32.092	8.515	8.515	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.041	-0.005	28.816	0.138	0.138	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.018	-0.012	29.865	0.076	0.076	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.003	0.012	31.842	-0.082	-0.082	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.830	-0.927	34.867	-8.470	-8.470	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.908	0.966	35.928	7.390	7.390	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.854	-0.935	35.156	-8.268	-8.268	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.002	-0.002	30.843	-0.099	-0.099	0.000	0.000	0.000	0.000
165	A	166	ASN	0	0.029	0.003	33.607	-0.279	-0.279	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.007	0.012	36.256	0.089	0.089	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.030	-0.012	30.288	0.062	0.062	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.005	-0.007	32.035	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.913	-0.963	34.373	-7.922	-7.922	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.946	0.980	36.727	8.205	8.205	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.009	-0.010	31.029	0.058	0.058	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.957	0.983	34.695	8.633	8.633	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.124	-0.058	36.963	0.162	0.162	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.050	-0.012	34.517	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.967	0.967	36.489	7.149	7.149	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.052	0.033	36.023	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.026	0.003	31.272	-0.265	-0.265	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.003	0.002	31.360	0.306	0.306	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.011	-0.009	30.315	-0.407	-0.407	0.000	0.000	0.000	0.000
180	A	181	THR	0	0.008	0.008	28.394	0.328	0.328	0.000	0.000	0.000	0.000
181	A	182	HIS	0	-0.064	-0.046	29.125	-0.163	-0.163	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.830	0.902	28.340	10.148	10.148	0.000	0.000	0.000	0.000
183	A	184	THR	0	0.018	0.014	29.553	-0.368	-0.368	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.018	-0.010	26.004	0.117	0.117	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.003	-0.002	30.668	0.060	0.060	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.010	-0.016	32.286	-0.144	-0.144	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.027	0.008	28.289	-0.218	-0.218	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.019	-0.019	27.802	-0.078	-0.078	0.000	0.000	0.000	0.000
189	A	190	HIS	1	0.807	0.885	25.799	10.966	10.966	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.027	-0.009	23.750	-0.402	-0.402	0.000	0.000	0.000	0.000
191	A	192	PHE	0	0.026	0.018	23.289	-0.444	-0.444	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.003	0.006	24.703	0.068	0.068	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.015	0.009	25.596	0.353	0.353	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.853	0.924	25.651	10.322	10.322	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.001	-0.001	19.281	-0.159	-0.159	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.873	-0.931	21.067	-13.978	-13.978	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.840	-0.920	22.642	-11.050	-11.050	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.024	-0.017	21.105	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	MET	0	-0.027	-0.017	16.431	-0.335	-0.335	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.062	0.037	20.444	-0.319	-0.319	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.809	-0.892	22.878	-10.442	-10.442	0.000	0.000	0.000	0.000
202	A	203	CYS	0	-0.086	-0.052	19.680	0.035	0.035	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.866	-0.922	19.178	-15.360	-15.360	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.870	-0.931	20.735	-11.560	-11.560	0.000	0.000	0.000	0.000
205	A	206	TYR	0	-0.050	-0.023	22.810	0.144	0.144	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.020	-0.010	16.976	0.082	0.082	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.743	-0.842	21.007	-14.052	-14.052	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.837	0.902	22.938	10.417	10.417	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.797	0.890	23.667	12.259	12.259	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.061	-0.028	19.097	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.109	-0.055	23.723	0.099	0.099	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.007	0.011	26.914	0.399	0.399	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.797	-0.873	28.792	-9.765	-9.765	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.069	-0.060	27.414	-0.282	-0.282	0.000	0.000	0.000	0.000
215	A	216	VAL	0	0.012	0.002	28.779	-0.315	-0.315	0.000	0.000	0.000	0.000
216	A	217	PRO	0	-0.066	-0.022	31.427	0.186	0.186	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.934	-0.975	34.514	-8.680	-8.680	0.000	0.000	0.000	0.000
218	A	219	PRO	-1	-0.988	-0.977	34.504	-8.112	-8.112	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)