FMO DATABASE

FMODB ID: LVQ59

Calculation Name: 2HMC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: magnesium ion

Ligand 3-letter code: MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HMC

Chain ID: A

ChEMBL ID:

UniProt ID: A9CGZ4

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	314
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4574757.675789
FMO2-HF: Nuclear repulsion	4454688.036276
FMO2-HF: Total energy	-120069.639513
FMO2-MP2: Total energy	-120416.707301

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:-3:TYR)

Summations of interaction energy for fragment #1(A:-3:TYR)

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.
-121.921	-116.114	19.448	-11.272	-13.985	-0.097

Interaction energy analysis for fragmet #1(A:-3:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.821 / q_NPA : 0.885

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	-1	GLN	0	0.032	0.016	3.296	7.886	9.844	-0.001	-0.789	-1.168	-0.002
4	A	0	GLY	0	0.002	0.007	3.582	6.407	6.840	0.009	-0.125	-0.317	0.000
5	A	1	MET	0	-0.007	-0.010	3.684	-5.474	-4.617	0.018	-0.272	-0.604	-0.001
188	A	184	ASP	-1	-0.865	-0.956	2.871	-38.710	-37.834	0.139	-0.384	-0.631	-0.003
189	A	185	GLU	-1	-0.827	-0.891	1.832	-102.093	-100.577	19.186	-9.773	-10.930	-0.093
190	A	186	VAL	0	-0.091	-0.036	3.693	3.698	3.865	0.097	0.071	-0.335	0.002
6	A	2	THR	0	-0.042	-0.007	6.258	4.775	4.775	0.000	0.000	0.000	0.000
7	A	3	ALA	0	0.011	0.004	6.014	-3.118	-3.118	0.000	0.000	0.000	0.000
8	A	4	SER	0	0.021	0.010	6.764	0.265	0.265	0.000	0.000	0.000	0.000
9	A	5	ILE	0	0.041	0.017	8.105	2.156	2.156	0.000	0.000	0.000	0.000
10	A	6	PHE	0	-0.033	-0.030	9.624	1.752	1.752	0.000	0.000	0.000	0.000
11	A	7	SER	0	-0.040	-0.022	9.624	0.283	0.283	0.000	0.000	0.000	0.000
12	A	8	GLY	0	0.012	0.012	11.750	0.608	0.608	0.000	0.000	0.000	0.000
13	A	9	VAL	0	-0.008	-0.009	14.873	0.083	0.083	0.000	0.000	0.000	0.000
14	A	10	ILE	0	0.019	0.014	15.140	0.054	0.054	0.000	0.000	0.000	0.000
15	A	11	PRO	0	0.029	0.021	19.768	0.121	0.121	0.000	0.000	0.000	0.000
16	A	12	ALA	0	-0.009	-0.012	22.787	-0.410	-0.410	0.000	0.000	0.000	0.000
17	A	13	LEU	0	-0.030	-0.001	24.408	0.476	0.476	0.000	0.000	0.000	0.000
18	A	14	MET	0	0.017	0.014	26.828	0.112	0.112	0.000	0.000	0.000	0.000
19	A	15	THR	0	-0.022	-0.018	30.471	-0.138	-0.138	0.000	0.000	0.000	0.000
20	A	16	PRO	0	-0.013	0.000	32.115	0.242	0.242	0.000	0.000	0.000	0.000
21	A	17	CYS	0	-0.019	0.001	35.287	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	18	ARG	1	0.902	0.970	37.869	8.216	8.216	0.000	0.000	0.000	0.000
23	A	19	GLN	0	0.042	-0.004	41.522	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	20	ASP	-1	-0.869	-0.910	42.829	-7.300	-7.300	0.000	0.000	0.000	0.000
25	A	21	ARG	1	0.857	0.928	41.749	7.011	7.011	0.000	0.000	0.000	0.000
26	A	22	THR	0	-0.023	-0.033	39.221	-0.245	-0.245	0.000	0.000	0.000	0.000
27	A	23	PRO	0	0.011	-0.010	34.043	0.027	0.027	0.000	0.000	0.000	0.000
28	A	24	ASP	-1	-0.847	-0.912	35.908	-8.238	-8.238	0.000	0.000	0.000	0.000
29	A	25	PHE	0	0.026	-0.009	31.105	-0.258	-0.258	0.000	0.000	0.000	0.000
30	A	26	ASP	-1	-0.845	-0.899	31.717	-9.040	-9.040	0.000	0.000	0.000	0.000
31	A	27	ALA	0	-0.041	-0.029	33.257	-0.120	-0.120	0.000	0.000	0.000	0.000
32	A	28	LEU	0	0.004	0.015	27.975	-0.146	-0.146	0.000	0.000	0.000	0.000
33	A	29	VAL	0	-0.015	-0.007	27.997	-0.345	-0.345	0.000	0.000	0.000	0.000
34	A	30	ARG	1	0.831	0.906	28.878	8.422	8.422	0.000	0.000	0.000	0.000
35	A	31	LYS	1	0.828	0.895	29.798	9.100	9.100	0.000	0.000	0.000	0.000
36	A	32	GLY	0	0.049	0.014	25.833	-0.236	-0.236	0.000	0.000	0.000	0.000
37	A	33	LYS	1	0.886	0.942	25.032	10.075	10.075	0.000	0.000	0.000	0.000
38	A	34	GLU	-1	-0.876	-0.921	26.301	-9.548	-9.548	0.000	0.000	0.000	0.000
39	A	35	LEU	0	0.037	0.013	25.323	-0.130	-0.130	0.000	0.000	0.000	0.000
40	A	36	ILE	0	-0.038	-0.012	19.957	-0.317	-0.317	0.000	0.000	0.000	0.000
41	A	37	ALA	0	-0.031	-0.010	22.851	-0.215	-0.215	0.000	0.000	0.000	0.000
42	A	38	ASP	-1	-0.869	-0.935	25.422	-10.167	-10.167	0.000	0.000	0.000	0.000
43	A	39	GLY	0	-0.082	-0.043	21.792	0.122	0.122	0.000	0.000	0.000	0.000
44	A	40	MET	0	-0.075	0.001	20.149	-0.671	-0.671	0.000	0.000	0.000	0.000
45	A	41	SER	0	-0.017	-0.018	15.180	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	42	ALA	0	-0.011	-0.011	15.688	-0.699	-0.699	0.000	0.000	0.000	0.000
47	A	43	VAL	0	0.029	0.012	17.838	0.702	0.702	0.000	0.000	0.000	0.000
48	A	44	VAL	0	-0.023	-0.010	19.070	-0.635	-0.635	0.000	0.000	0.000	0.000
49	A	45	TYR	0	0.003	-0.011	21.029	0.672	0.672	0.000	0.000	0.000	0.000
50	A	46	CYS	0	-0.049	0.023	22.559	-0.464	-0.464	0.000	0.000	0.000	0.000
51	A	47	GLY	0	0.056	0.006	25.155	-0.237	-0.237	0.000	0.000	0.000	0.000
52	A	48	SER	0	0.002	-0.012	25.656	0.211	0.211	0.000	0.000	0.000	0.000
53	A	49	MET	0	0.049	0.031	27.455	0.406	0.406	0.000	0.000	0.000	0.000
54	A	50	GLY	0	0.020	0.012	28.503	0.244	0.244	0.000	0.000	0.000	0.000
55	A	51	ASP	-1	-0.796	-0.893	29.564	-8.805	-8.805	0.000	0.000	0.000	0.000
56	A	52	TRP	0	-0.005	-0.010	28.416	0.130	0.130	0.000	0.000	0.000	0.000
57	A	53	PRO	0	-0.049	-0.038	30.700	0.059	0.059	0.000	0.000	0.000	0.000
58	A	54	LEU	0	-0.013	0.002	33.533	0.231	0.231	0.000	0.000	0.000	0.000
59	A	55	LEU	0	-0.035	-0.001	31.174	0.117	0.117	0.000	0.000	0.000	0.000
60	A	56	THR	0	-0.025	-0.036	33.791	-0.106	-0.106	0.000	0.000	0.000	0.000
61	A	57	ASP	-1	-0.760	-0.858	29.824	-10.817	-10.817	0.000	0.000	0.000	0.000
62	A	58	GLU	-1	-0.833	-0.912	29.702	-9.755	-9.755	0.000	0.000	0.000	0.000
63	A	59	GLN	0	0.060	0.036	31.047	-0.261	-0.261	0.000	0.000	0.000	0.000
64	A	60	ARG	1	0.825	0.911	25.871	11.128	11.128	0.000	0.000	0.000	0.000
65	A	61	MET	0	-0.012	-0.013	26.183	-0.367	-0.367	0.000	0.000	0.000	0.000
66	A	62	GLU	-1	-0.904	-0.944	26.991	-9.591	-9.591	0.000	0.000	0.000	0.000
67	A	63	GLY	0	0.025	0.010	28.329	-0.110	-0.110	0.000	0.000	0.000	0.000
68	A	64	VAL	0	-0.017	-0.017	21.923	-0.275	-0.275	0.000	0.000	0.000	0.000
69	A	65	GLU	-1	-0.848	-0.917	23.982	-11.565	-11.565	0.000	0.000	0.000	0.000
70	A	66	ARG	1	0.799	0.883	25.867	9.495	9.495	0.000	0.000	0.000	0.000
71	A	67	LEU	0	0.003	0.001	23.571	0.017	0.017	0.000	0.000	0.000	0.000
72	A	68	VAL	0	0.013	0.004	20.105	-0.163	-0.163	0.000	0.000	0.000	0.000
73	A	69	LYS	1	0.832	0.897	22.426	10.858	10.858	0.000	0.000	0.000	0.000
74	A	70	ALA	0	-0.077	-0.022	25.316	0.264	0.264	0.000	0.000	0.000	0.000
75	A	71	GLY	0	0.002	-0.002	21.943	0.146	0.146	0.000	0.000	0.000	0.000
76	A	72	ILE	0	-0.040	-0.004	20.825	-0.431	-0.431	0.000	0.000	0.000	0.000
77	A	73	PRO	0	0.004	-0.009	15.695	-0.358	-0.358	0.000	0.000	0.000	0.000
78	A	74	VAL	0	0.013	0.015	17.637	0.124	0.124	0.000	0.000	0.000	0.000
79	A	75	ILE	0	-0.015	-0.004	14.729	-0.956	-0.956	0.000	0.000	0.000	0.000
80	A	76	VAL	0	0.031	-0.004	17.274	0.873	0.873	0.000	0.000	0.000	0.000
81	A	77	GLY	0	-0.022	-0.012	19.372	-0.612	-0.612	0.000	0.000	0.000	0.000
82	A	78	THR	0	-0.046	-0.045	19.740	0.640	0.640	0.000	0.000	0.000	0.000
83	A	79	GLY	0	0.038	0.024	22.629	0.195	0.195	0.000	0.000	0.000	0.000
84	A	80	ALA	0	0.059	0.030	25.811	0.135	0.135	0.000	0.000	0.000	0.000
85	A	81	VAL	0	0.043	0.022	28.403	0.063	0.063	0.000	0.000	0.000	0.000
86	A	82	ASN	0	-0.025	-0.021	29.973	-0.075	-0.075	0.000	0.000	0.000	0.000
87	A	83	THR	0	0.026	-0.023	24.642	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	84	ALA	0	-0.010	0.006	25.684	-0.435	-0.435	0.000	0.000	0.000	0.000
89	A	85	SER	0	-0.035	-0.040	27.071	-0.338	-0.338	0.000	0.000	0.000	0.000
90	A	86	ALA	0	0.024	0.007	23.391	-0.233	-0.233	0.000	0.000	0.000	0.000
91	A	87	VAL	0	-0.011	-0.013	22.290	-0.577	-0.577	0.000	0.000	0.000	0.000
92	A	88	ALA	0	0.007	0.008	22.866	-0.432	-0.432	0.000	0.000	0.000	0.000
93	A	89	HIS	0	-0.061	-0.035	23.238	-0.468	-0.468	0.000	0.000	0.000	0.000
94	A	90	ALA	0	-0.002	0.006	18.716	-0.381	-0.381	0.000	0.000	0.000	0.000
95	A	91	VAL	0	0.013	0.005	19.621	-0.511	-0.511	0.000	0.000	0.000	0.000
96	A	92	HIS	0	-0.023	-0.018	21.691	-0.133	-0.133	0.000	0.000	0.000	0.000
97	A	93	ALA	0	0.024	0.005	18.316	-0.039	-0.039	0.000	0.000	0.000	0.000
98	A	94	GLN	0	0.011	-0.006	15.935	-0.692	-0.692	0.000	0.000	0.000	0.000
99	A	95	LYS	1	0.873	0.949	18.187	11.757	11.757	0.000	0.000	0.000	0.000
100	A	96	VAL	0	-0.020	-0.012	21.173	0.318	0.318	0.000	0.000	0.000	0.000
101	A	97	GLY	0	0.002	0.019	17.408	0.172	0.172	0.000	0.000	0.000	0.000
102	A	98	ALA	0	-0.038	-0.019	17.102	-0.280	-0.280	0.000	0.000	0.000	0.000
103	A	99	LYS	1	0.931	0.958	13.084	18.445	18.445	0.000	0.000	0.000	0.000
104	A	100	GLY	0	0.035	0.021	12.040	-2.003	-2.003	0.000	0.000	0.000	0.000
105	A	101	LEU	0	-0.038	-0.001	13.621	1.543	1.543	0.000	0.000	0.000	0.000
106	A	102	MET	0	0.039	0.029	15.076	-0.781	-0.781	0.000	0.000	0.000	0.000
107	A	103	VAL	0	0.005	0.008	15.777	1.019	1.019	0.000	0.000	0.000	0.000
108	A	104	ILE	0	0.003	0.007	18.497	0.093	0.093	0.000	0.000	0.000	0.000
109	A	105	PRO	0	0.010	0.012	22.051	0.084	0.084	0.000	0.000	0.000	0.000
110	A	106	ARG	1	0.855	0.915	23.894	11.044	11.044	0.000	0.000	0.000	0.000
111	A	107	VAL	0	0.074	0.025	26.901	0.164	0.164	0.000	0.000	0.000	0.000
112	A	108	LEU	0	0.032	0.031	30.290	0.056	0.056	0.000	0.000	0.000	0.000
113	A	109	SER	0	-0.009	0.001	32.586	0.195	0.195	0.000	0.000	0.000	0.000
114	A	110	ARG	1	0.948	0.957	31.532	9.390	9.390	0.000	0.000	0.000	0.000
115	A	111	GLY	0	0.069	0.056	29.549	-0.237	-0.237	0.000	0.000	0.000	0.000
116	A	112	SER	0	0.098	0.058	28.813	-0.377	-0.377	0.000	0.000	0.000	0.000
117	A	113	VAL	0	-0.085	-0.034	29.634	-0.101	-0.101	0.000	0.000	0.000	0.000
118	A	114	ILE	0	0.113	0.046	24.488	-0.285	-0.285	0.000	0.000	0.000	0.000
119	A	115	ALA	0	0.007	0.005	24.884	-0.492	-0.492	0.000	0.000	0.000	0.000
120	A	116	ALA	0	-0.046	-0.028	25.753	-0.218	-0.218	0.000	0.000	0.000	0.000
121	A	117	GLN	0	0.024	0.013	23.585	-0.604	-0.604	0.000	0.000	0.000	0.000
122	A	118	LYS	1	0.968	0.997	19.791	14.474	14.474	0.000	0.000	0.000	0.000
123	A	119	ALA	0	-0.021	-0.012	21.117	-0.592	-0.592	0.000	0.000	0.000	0.000
124	A	120	HIS	0	0.013	0.016	22.594	0.048	0.048	0.000	0.000	0.000	0.000
125	A	121	PHE	0	0.049	0.009	18.068	-0.335	-0.335	0.000	0.000	0.000	0.000
126	A	122	LYS	1	0.847	0.917	17.511	16.560	16.560	0.000	0.000	0.000	0.000
127	A	123	ALA	0	-0.026	0.014	18.653	-0.481	-0.481	0.000	0.000	0.000	0.000
128	A	124	ILE	0	0.026	0.003	17.975	-0.261	-0.261	0.000	0.000	0.000	0.000
129	A	125	LEU	0	-0.023	-0.011	12.950	-0.516	-0.516	0.000	0.000	0.000	0.000
130	A	126	SER	0	-0.071	-0.056	14.961	-0.916	-0.916	0.000	0.000	0.000	0.000
131	A	127	ALA	0	-0.011	0.009	17.233	0.229	0.229	0.000	0.000	0.000	0.000
132	A	128	ALA	0	0.005	0.007	16.037	0.467	0.467	0.000	0.000	0.000	0.000
133	A	129	PRO	0	-0.015	-0.003	13.203	-1.528	-1.528	0.000	0.000	0.000	0.000
134	A	130	GLU	-1	-0.932	-0.976	11.432	-23.539	-23.539	0.000	0.000	0.000	0.000
135	A	131	ILE	0	-0.027	0.000	11.261	-1.352	-1.352	0.000	0.000	0.000	0.000
136	A	132	PRO	0	-0.048	-0.004	7.896	-0.629	-0.629	0.000	0.000	0.000	0.000
137	A	133	ALA	0	0.022	-0.013	9.928	2.477	2.477	0.000	0.000	0.000	0.000
138	A	134	VAL	0	0.014	0.023	11.062	-1.644	-1.644	0.000	0.000	0.000	0.000
139	A	135	ILE	0	-0.033	-0.011	13.658	1.123	1.123	0.000	0.000	0.000	0.000
140	A	136	TYR	0	-0.029	-0.009	16.608	-0.102	-0.102	0.000	0.000	0.000	0.000
141	A	137	ASN	0	-0.047	-0.046	19.721	0.557	0.557	0.000	0.000	0.000	0.000
142	A	138	SER	0	0.098	0.027	21.414	0.261	0.261	0.000	0.000	0.000	0.000
143	A	139	PRO	0	0.028	0.010	24.862	0.046	0.046	0.000	0.000	0.000	0.000
144	A	140	TYR	0	-0.005	0.011	28.042	0.341	0.341	0.000	0.000	0.000	0.000
145	A	141	TYR	0	0.006	-0.004	25.411	0.183	0.183	0.000	0.000	0.000	0.000
146	A	142	GLY	0	-0.017	0.004	29.123	0.116	0.116	0.000	0.000	0.000	0.000
147	A	143	PHE	0	-0.040	-0.044	22.410	0.119	0.119	0.000	0.000	0.000	0.000
148	A	144	ALA	0	0.017	0.022	23.741	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	145	THR	0	-0.018	-0.013	18.175	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	146	ARG	1	0.934	0.982	19.964	12.725	12.725	0.000	0.000	0.000	0.000
151	A	147	ALA	0	0.089	0.029	16.052	-0.546	-0.546	0.000	0.000	0.000	0.000
152	A	148	ASP	-1	-0.874	-0.934	16.146	-15.316	-15.316	0.000	0.000	0.000	0.000
153	A	149	LEU	0	-0.055	-0.033	18.100	-0.474	-0.474	0.000	0.000	0.000	0.000
154	A	150	PHE	0	0.037	0.011	10.786	-0.184	-0.184	0.000	0.000	0.000	0.000
155	A	151	PHE	0	0.009	-0.005	9.456	-1.315	-1.315	0.000	0.000	0.000	0.000
156	A	152	ALA	0	-0.049	-0.021	14.071	-0.660	-0.660	0.000	0.000	0.000	0.000
157	A	153	LEU	0	-0.070	-0.019	15.036	0.407	0.407	0.000	0.000	0.000	0.000
158	A	154	ARG	1	0.846	0.889	5.052	41.812	41.812	0.000	0.000	0.000	0.000
159	A	155	ALA	0	-0.051	-0.018	10.318	-2.185	-2.185	0.000	0.000	0.000	0.000
160	A	156	GLU	-1	-0.903	-0.943	12.076	-18.476	-18.476	0.000	0.000	0.000	0.000
161	A	157	HIS	0	-0.015	0.005	11.991	0.978	0.978	0.000	0.000	0.000	0.000
162	A	158	LYS	1	1.010	0.996	6.573	33.717	33.717	0.000	0.000	0.000	0.000
163	A	159	ASN	0	-0.021	-0.008	6.556	-5.270	-5.270	0.000	0.000	0.000	0.000
164	A	160	LEU	0	-0.014	0.001	8.787	0.572	0.572	0.000	0.000	0.000	0.000
165	A	161	VAL	0	-0.026	-0.016	5.398	-2.690	-2.690	0.000	0.000	0.000	0.000
166	A	162	GLY	0	0.068	0.034	7.914	-0.569	-0.569	0.000	0.000	0.000	0.000
167	A	163	PHE	0	-0.043	-0.024	11.020	1.010	1.010	0.000	0.000	0.000	0.000
168	A	164	LYS	1	0.886	0.977	14.170	14.297	14.297	0.000	0.000	0.000	0.000
169	A	165	GLU	-1	-0.751	-0.871	17.001	-13.330	-13.330	0.000	0.000	0.000	0.000
170	A	166	PHE	0	-0.034	-0.019	19.587	0.022	0.022	0.000	0.000	0.000	0.000
171	A	167	GLY	0	0.003	0.002	23.028	0.503	0.503	0.000	0.000	0.000	0.000
172	A	168	GLY	0	0.010	0.022	23.973	-0.041	-0.041	0.000	0.000	0.000	0.000
173	A	169	PRO	0	0.044	0.000	22.953	-0.492	-0.492	0.000	0.000	0.000	0.000
174	A	170	ALA	0	0.001	-0.001	22.368	-0.346	-0.346	0.000	0.000	0.000	0.000
175	A	171	ASP	-1	-0.862	-0.921	22.124	-12.002	-12.002	0.000	0.000	0.000	0.000
176	A	172	MET	0	0.009	0.001	17.412	-0.534	-0.534	0.000	0.000	0.000	0.000
177	A	173	ARG	1	0.861	0.920	17.507	11.878	11.878	0.000	0.000	0.000	0.000
178	A	174	TYR	0	0.021	0.020	18.041	-0.583	-0.583	0.000	0.000	0.000	0.000
179	A	175	ALA	0	0.048	0.009	15.645	-0.601	-0.601	0.000	0.000	0.000	0.000
180	A	176	ALA	0	0.037	0.033	13.590	-1.235	-1.235	0.000	0.000	0.000	0.000
181	A	177	GLU	-1	-0.867	-0.902	13.241	-14.199	-14.199	0.000	0.000	0.000	0.000
182	A	178	ASN	0	-0.099	-0.053	14.744	-0.235	-0.235	0.000	0.000	0.000	0.000
183	A	179	ILE	0	-0.082	-0.046	12.004	-0.419	-0.419	0.000	0.000	0.000	0.000
184	A	180	THR	0	-0.035	-0.037	9.383	-1.414	-1.414	0.000	0.000	0.000	0.000
185	A	181	SER	0	0.008	0.014	8.666	-1.001	-1.001	0.000	0.000	0.000	0.000
186	A	182	ARG	1	0.878	0.950	7.508	25.767	25.767	0.000	0.000	0.000	0.000
187	A	183	ASP	-1	-0.902	-0.938	5.014	-32.064	-32.064	0.000	0.000	0.000	0.000
191	A	187	THR	0	0.012	0.003	6.404	2.448	2.448	0.000	0.000	0.000	0.000
192	A	188	LEU	0	0.014	0.006	8.539	0.900	0.900	0.000	0.000	0.000	0.000
193	A	189	MET	0	-0.063	-0.019	12.079	-0.095	-0.095	0.000	0.000	0.000	0.000
194	A	190	ILE	0	0.029	0.013	14.877	0.477	0.477	0.000	0.000	0.000	0.000
195	A	191	GLY	0	-0.028	-0.041	18.331	-0.365	-0.365	0.000	0.000	0.000	0.000
196	A	192	VAL	0	0.033	0.014	20.767	0.240	0.240	0.000	0.000	0.000	0.000
197	A	193	ASP	-1	-0.729	-0.836	23.572	-11.435	-11.435	0.000	0.000	0.000	0.000
198	A	194	THR	0	-0.078	-0.065	25.671	-0.131	-0.131	0.000	0.000	0.000	0.000
199	A	195	ALA	0	-0.014	0.004	22.407	0.140	0.140	0.000	0.000	0.000	0.000
200	A	196	VAL	0	0.028	0.011	21.190	-0.576	-0.576	0.000	0.000	0.000	0.000
201	A	197	VAL	0	0.030	0.014	20.360	-0.649	-0.649	0.000	0.000	0.000	0.000
202	A	198	HIS	0	-0.021	-0.008	20.659	-0.184	-0.184	0.000	0.000	0.000	0.000
203	A	199	GLY	0	0.068	0.013	18.212	-0.398	-0.398	0.000	0.000	0.000	0.000
204	A	200	PHE	0	-0.030	-0.022	15.198	-0.722	-0.722	0.000	0.000	0.000	0.000
205	A	201	VAL	0	-0.067	-0.031	15.951	-0.509	-0.509	0.000	0.000	0.000	0.000
206	A	202	ASN	0	-0.084	-0.052	18.292	0.080	0.080	0.000	0.000	0.000	0.000
207	A	203	CYS	0	-0.104	-0.042	16.232	0.173	0.173	0.000	0.000	0.000	0.000
208	A	204	GLY	0	0.055	0.043	12.557	-0.784	-0.784	0.000	0.000	0.000	0.000
209	A	205	ALA	0	-0.056	-0.021	11.435	-1.378	-1.378	0.000	0.000	0.000	0.000
210	A	206	THR	0	-0.005	-0.016	8.231	0.631	0.631	0.000	0.000	0.000	0.000
211	A	207	GLY	0	0.027	0.003	11.654	-0.066	-0.066	0.000	0.000	0.000	0.000
212	A	208	ALA	0	-0.042	-0.009	14.355	0.215	0.215	0.000	0.000	0.000	0.000
213	A	209	ILE	0	-0.047	-0.028	17.645	0.063	0.063	0.000	0.000	0.000	0.000
214	A	210	THR	0	-0.055	-0.037	20.311	0.438	0.438	0.000	0.000	0.000	0.000
215	A	211	GLY	0	0.070	0.026	23.775	-0.088	-0.088	0.000	0.000	0.000	0.000
216	A	212	ILE	0	0.037	0.005	27.420	0.174	0.174	0.000	0.000	0.000	0.000
217	A	213	GLY	0	-0.017	-0.005	25.553	0.244	0.244	0.000	0.000	0.000	0.000
218	A	214	ASN	0	-0.066	-0.071	26.633	-0.110	-0.110	0.000	0.000	0.000	0.000
219	A	215	VAL	0	0.020	0.009	28.802	0.230	0.230	0.000	0.000	0.000	0.000
220	A	216	LEU	0	-0.053	-0.021	29.931	0.245	0.245	0.000	0.000	0.000	0.000
221	A	217	PRO	0	0.066	0.035	26.347	-0.255	-0.255	0.000	0.000	0.000	0.000
222	A	218	LYS	1	0.829	0.907	25.591	10.313	10.313	0.000	0.000	0.000	0.000
223	A	219	GLU	-1	-0.809	-0.911	26.675	-9.642	-9.642	0.000	0.000	0.000	0.000
224	A	220	VAL	0	0.050	0.024	23.331	-0.188	-0.188	0.000	0.000	0.000	0.000
225	A	221	ILE	0	-0.003	-0.003	21.435	-0.464	-0.464	0.000	0.000	0.000	0.000
226	A	222	HIS	0	-0.021	0.010	22.434	-0.280	-0.280	0.000	0.000	0.000	0.000
227	A	223	LEU	0	0.072	0.039	23.985	-0.185	-0.185	0.000	0.000	0.000	0.000
228	A	224	CYS	0	-0.039	-0.008	19.117	-0.380	-0.380	0.000	0.000	0.000	0.000
229	A	225	LYS	1	0.923	0.960	19.453	11.788	11.788	0.000	0.000	0.000	0.000
230	A	226	LEU	0	-0.014	0.008	20.566	-0.223	-0.223	0.000	0.000	0.000	0.000
231	A	227	SER	0	0.038	-0.005	20.080	0.038	0.038	0.000	0.000	0.000	0.000
232	A	228	GLN	0	-0.055	-0.028	14.277	0.004	0.004	0.000	0.000	0.000	0.000
233	A	229	ALA	0	0.002	0.000	17.314	-0.466	-0.466	0.000	0.000	0.000	0.000
234	A	230	ALA	0	0.017	0.017	19.964	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	231	ALA	0	-0.024	-0.014	15.635	0.105	0.105	0.000	0.000	0.000	0.000
236	A	232	LYS	1	0.839	0.925	13.861	15.350	15.350	0.000	0.000	0.000	0.000
237	A	233	GLY	0	-0.011	0.000	17.803	0.185	0.185	0.000	0.000	0.000	0.000
238	A	234	ASP	-1	-0.891	-0.934	21.191	-10.231	-10.231	0.000	0.000	0.000	0.000
239	A	235	ALA	0	0.013	-0.016	23.573	-0.041	-0.041	0.000	0.000	0.000	0.000
240	A	236	ASP	-1	-0.909	-0.946	26.703	-9.065	-9.065	0.000	0.000	0.000	0.000
241	A	237	ALA	0	0.018	0.005	23.808	0.053	0.053	0.000	0.000	0.000	0.000
242	A	238	ARG	1	0.940	0.959	22.125	11.269	11.269	0.000	0.000	0.000	0.000
243	A	239	ALA	0	-0.009	0.002	25.411	0.048	0.048	0.000	0.000	0.000	0.000
244	A	240	ARG	1	0.894	0.945	28.219	8.823	8.823	0.000	0.000	0.000	0.000
245	A	241	ALA	0	0.014	-0.001	24.634	0.043	0.043	0.000	0.000	0.000	0.000
246	A	242	LEU	0	-0.007	-0.005	26.325	0.028	0.028	0.000	0.000	0.000	0.000
247	A	243	GLU	-1	-0.896	-0.926	28.538	-8.161	-8.161	0.000	0.000	0.000	0.000
248	A	244	LEU	0	-0.030	-0.001	27.316	0.127	0.127	0.000	0.000	0.000	0.000
249	A	245	GLU	-1	-0.851	-0.939	25.206	-10.869	-10.869	0.000	0.000	0.000	0.000
250	A	246	GLN	0	-0.032	-0.020	28.777	0.151	0.151	0.000	0.000	0.000	0.000
251	A	247	ALA	0	0.007	0.011	32.182	0.150	0.150	0.000	0.000	0.000	0.000
252	A	248	LEU	0	-0.014	-0.010	28.253	0.110	0.110	0.000	0.000	0.000	0.000
253	A	249	ALA	0	0.006	0.030	30.974	-0.047	-0.047	0.000	0.000	0.000	0.000
254	A	250	VAL	0	-0.004	-0.004	31.980	-0.044	-0.044	0.000	0.000	0.000	0.000
255	A	251	LEU	0	0.014	0.006	33.488	0.009	0.009	0.000	0.000	0.000	0.000
256	A	252	SER	0	-0.012	-0.027	28.846	-0.232	-0.232	0.000	0.000	0.000	0.000
257	A	253	SER	0	-0.032	-0.026	30.436	-0.145	-0.145	0.000	0.000	0.000	0.000
258	A	254	PHE	0	-0.037	-0.023	32.452	0.104	0.104	0.000	0.000	0.000	0.000
259	A	255	ASP	-1	-0.829	-0.927	26.711	-11.157	-11.157	0.000	0.000	0.000	0.000
260	A	256	GLU	-1	-0.883	-0.916	29.071	-9.931	-9.931	0.000	0.000	0.000	0.000
261	A	257	GLY	0	-0.024	0.000	30.821	0.120	0.120	0.000	0.000	0.000	0.000
262	A	258	PRO	0	-0.032	-0.030	33.692	-0.196	-0.196	0.000	0.000	0.000	0.000
263	A	259	ASP	-1	-0.846	-0.929	35.817	-7.910	-7.910	0.000	0.000	0.000	0.000
264	A	260	LEU	0	-0.029	0.013	29.974	0.061	0.061	0.000	0.000	0.000	0.000
265	A	261	VAL	0	0.039	0.004	32.320	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	262	LEU	0	-0.015	0.005	34.549	0.117	0.117	0.000	0.000	0.000	0.000
267	A	263	TYR	0	0.031	0.003	36.212	0.230	0.230	0.000	0.000	0.000	0.000
268	A	264	PHE	0	0.028	-0.001	30.592	0.107	0.107	0.000	0.000	0.000	0.000
269	A	265	LYS	1	0.842	0.931	34.506	8.683	8.683	0.000	0.000	0.000	0.000
270	A	266	TYR	0	-0.046	-0.048	36.542	0.135	0.135	0.000	0.000	0.000	0.000
271	A	267	MET	0	-0.002	-0.004	34.081	0.107	0.107	0.000	0.000	0.000	0.000
272	A	268	MET	0	-0.033	0.002	32.421	-0.033	-0.033	0.000	0.000	0.000	0.000
273	A	269	VAL	0	-0.004	0.012	36.523	0.148	0.148	0.000	0.000	0.000	0.000
274	A	270	LEU	0	-0.052	-0.024	39.730	0.206	0.206	0.000	0.000	0.000	0.000
275	A	271	LYS	1	0.877	0.948	32.649	9.056	9.056	0.000	0.000	0.000	0.000
276	A	272	GLY	0	-0.013	-0.005	38.455	0.045	0.045	0.000	0.000	0.000	0.000
277	A	273	ASP	-1	-0.832	-0.889	35.140	-8.493	-8.493	0.000	0.000	0.000	0.000
278	A	274	LYS	1	0.869	0.923	38.707	7.206	7.206	0.000	0.000	0.000	0.000
279	A	275	GLU	-1	-0.809	-0.885	36.669	-8.178	-8.178	0.000	0.000	0.000	0.000
280	A	276	TYR	0	-0.003	-0.014	32.773	-0.205	-0.205	0.000	0.000	0.000	0.000
281	A	277	THR	0	-0.045	-0.045	38.105	0.036	0.036	0.000	0.000	0.000	0.000
282	A	278	LEU	0	-0.044	-0.002	40.687	0.156	0.156	0.000	0.000	0.000	0.000
283	A	279	HIS	0	0.030	0.006	37.460	-0.123	-0.123	0.000	0.000	0.000	0.000
284	A	280	PHE	0	-0.008	-0.018	34.958	0.156	0.156	0.000	0.000	0.000	0.000
285	A	281	ASN	0	-0.043	-0.025	40.025	0.186	0.186	0.000	0.000	0.000	0.000
286	A	282	GLU	-1	-0.920	-0.963	42.358	-6.535	-6.535	0.000	0.000	0.000	0.000
287	A	283	THR	0	-0.030	-0.023	45.151	0.104	0.104	0.000	0.000	0.000	0.000
288	A	284	ASP	-1	-0.890	-0.916	40.797	-7.596	-7.596	0.000	0.000	0.000	0.000
289	A	285	ALA	0	0.019	-0.004	42.975	-0.053	-0.053	0.000	0.000	0.000	0.000
290	A	286	LEU	0	-0.050	-0.009	40.406	0.017	0.017	0.000	0.000	0.000	0.000
291	A	287	THR	0	0.015	-0.016	44.279	0.184	0.184	0.000	0.000	0.000	0.000
292	A	288	ASP	-1	-0.818	-0.910	46.914	-6.255	-6.255	0.000	0.000	0.000	0.000
293	A	289	SER	0	-0.049	-0.017	48.188	-0.039	-0.039	0.000	0.000	0.000	0.000
294	A	290	GLN	0	0.043	0.038	41.940	0.088	0.088	0.000	0.000	0.000	0.000
295	A	291	ARG	1	0.849	0.921	43.503	6.344	6.344	0.000	0.000	0.000	0.000
296	A	292	GLY	0	0.059	0.032	44.611	-0.072	-0.072	0.000	0.000	0.000	0.000
297	A	293	TYR	0	-0.025	-0.011	39.531	0.042	0.042	0.000	0.000	0.000	0.000
298	A	294	VAL	0	0.029	0.003	39.322	-0.092	-0.092	0.000	0.000	0.000	0.000
299	A	295	GLU	-1	-0.848	-0.901	41.079	-6.756	-6.756	0.000	0.000	0.000	0.000
300	A	296	ALA	0	-0.041	-0.020	43.381	-0.013	-0.013	0.000	0.000	0.000	0.000
301	A	297	GLN	0	0.032	0.003	39.067	-0.131	-0.131	0.000	0.000	0.000	0.000
302	A	298	PHE	0	0.014	0.020	35.888	-0.140	-0.140	0.000	0.000	0.000	0.000
303	A	299	LYS	1	0.949	0.976	39.316	6.392	6.392	0.000	0.000	0.000	0.000
304	A	300	LEU	0	-0.026	0.005	40.287	0.038	0.038	0.000	0.000	0.000	0.000
305	A	301	PHE	0	0.048	0.019	31.941	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	302	ASN	0	-0.010	-0.017	36.632	-0.237	-0.237	0.000	0.000	0.000	0.000
307	A	303	SER	0	-0.081	-0.052	38.094	0.072	0.072	0.000	0.000	0.000	0.000
308	A	304	TRP	0	0.021	0.011	32.874	-0.021	-0.021	0.000	0.000	0.000	0.000
309	A	305	TYR	0	0.004	-0.020	29.512	-0.071	-0.071	0.000	0.000	0.000	0.000
310	A	306	ALA	0	-0.046	-0.013	35.647	-0.091	-0.091	0.000	0.000	0.000	0.000
311	A	307	ASP	-1	-0.938	-0.967	38.071	-7.061	-7.061	0.000	0.000	0.000	0.000
312	A	308	TRP	0	-0.043	-0.021	29.558	-0.159	-0.159	0.000	0.000	0.000	0.000
313	A	309	SER	0	-0.081	-0.061	33.437	-0.174	-0.174	0.000	0.000	0.000	0.000
314	A	310	LYS	0	-0.009	0.010	34.495	0.360	0.360	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:TYR)