FMO DATABASE

FMODB ID: MZVKZ

Calculation Name: 4V8P-A-Xray547

Preferred Name:

Target Type:

Ligand Name: magnesium ion | zinc ion

Ligand 3-letter code: MG | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4V8P

Chain ID: A

ChEMBL ID:

UniProt ID: Q245F2

Base Structure: X-ray

Registration Date: 2025-10-06

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1757131.327588
FMO2-HF: Nuclear repulsion	1678083.925961
FMO2-HF: Total energy	-79047.401627
FMO2-MP2: Total energy	-79282.766328

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.
243.922	249.271	0.463	-2.419	-3.391	-0.014

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 : 0.839 / q_NPA : 0.904

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	HIS	0	0.116	0.065	3.858	1.403	5.564	-0.031	-2.120	-2.010	-0.013
4	A	4	ASN	0	0.041	0.012	4.883	-3.082	-2.943	-0.001	-0.003	-0.133	0.000
7	A	7	LEU	0	0.033	0.010	3.463	-2.739	-2.132	0.437	-0.173	-0.871	-0.001
8	A	8	PRO	0	-0.024	-0.003	3.939	1.820	2.262	0.058	-0.123	-0.377	0.000
5	A	5	ASN	0	-0.021	0.005	5.973	3.848	3.848	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.011	0.010	5.630	-1.523	-1.523	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.032	0.014	6.990	0.594	0.594	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.037	-0.019	9.940	-0.101	-0.101	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.047	0.023	11.196	0.940	0.940	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.029	-0.029	14.291	1.149	1.149	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.967	0.990	9.994	23.566	23.566	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.981	0.992	14.848	14.737	14.737	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.123	0.064	18.621	-0.188	-0.188	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.015	-0.018	19.499	0.787	0.787	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.035	0.018	21.644	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.053	0.028	23.759	0.286	0.286	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.843	0.920	22.340	13.210	13.210	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.026	0.032	22.443	-0.262	-0.262	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.940	0.967	25.967	10.082	10.082	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.036	0.016	28.405	-0.260	-0.260	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.026	-0.004	29.209	0.327	0.327	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.085	0.047	30.822	0.272	0.272	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.023	0.011	35.469	0.146	0.146	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.000	0.003	34.653	0.247	0.247	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.022	0.013	38.065	0.200	0.200	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.071	0.030	40.470	0.201	0.201	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.073	0.025	40.425	0.279	0.279	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.908	0.981	41.404	7.574	7.574	0.000	0.000	0.000	0.000
31	A	31	LYS	1	1.013	1.011	43.308	6.608	6.608	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.040	0.020	45.840	0.169	0.169	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.895	0.921	39.762	7.756	7.756	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.041	-0.015	47.199	0.113	0.113	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.028	-0.001	49.526	0.049	0.049	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.037	0.028	49.857	0.120	0.120	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.920	0.957	45.637	6.724	6.724	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.967	0.986	52.368	6.103	6.103	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.051	0.034	55.193	0.106	0.106	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.003	0.003	54.592	0.086	0.086	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.006	-0.018	56.580	0.085	0.085	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.006	0.002	58.419	0.093	0.093	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.013	0.008	59.734	0.096	0.096	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.097	-0.052	58.680	0.067	0.067	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.048	0.039	61.673	0.033	0.033	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.020	0.016	63.764	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.939	0.978	62.016	4.930	4.930	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.013	0.012	58.699	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.010	-0.001	53.824	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-1.009	-1.000	50.372	-6.261	-6.261	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.942	0.970	54.563	5.454	5.454	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.007	0.017	54.818	-0.120	-0.120	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.005	0.000	50.179	-0.072	-0.072	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.020	0.023	52.498	0.040	0.040	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.001	-0.014	50.682	-0.144	-0.144	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.041	-0.018	48.621	0.093	0.093	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.934	0.970	46.939	6.131	6.131	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.914	0.949	41.114	7.169	7.169	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.037	0.028	41.088	0.050	0.050	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.009	-0.007	36.805	-0.179	-0.179	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.079	0.048	38.580	0.137	0.137	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.968	0.974	31.600	8.904	8.904	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.014	0.002	35.271	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.038	0.021	40.930	0.104	0.104	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.993	0.999	41.646	7.255	7.255	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.050	-0.021	42.889	0.058	0.058	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.057	0.031	45.385	0.061	0.061	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.930	0.955	42.910	6.726	6.726	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.069	0.058	46.793	0.119	0.119	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.044	-0.031	47.444	-0.154	-0.154	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.961	0.973	48.056	6.253	6.253	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.026	-0.007	49.933	0.040	0.040	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.013	-0.001	53.684	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.051	-0.019	56.030	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.068	0.019	57.290	0.072	0.072	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.059	0.023	58.231	0.049	0.049	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.677	-0.798	56.516	-5.463	-5.463	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.010	-0.005	60.232	0.058	0.058	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.979	0.996	63.095	4.608	4.608	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.003	0.001	63.983	0.075	0.075	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.005	0.004	64.564	0.038	0.038	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.031	0.037	66.467	0.050	0.050	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.056	-0.032	64.375	0.055	0.055	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.060	0.026	65.881	-0.048	-0.048	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.024	-0.004	61.086	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.048	0.024	62.632	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.069	0.046	64.533	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.053	0.026	62.164	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.040	-0.025	59.208	-0.073	-0.073	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.069	-0.041	61.622	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.066	0.041	63.885	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.018	0.004	60.327	-0.044	-0.044	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.025	-0.015	58.853	-0.108	-0.108	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.912	0.965	51.273	5.971	5.971	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.036	0.016	56.198	0.018	0.018	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.901	-0.950	50.934	-6.165	-6.165	0.000	0.000	0.000	0.000
97	A	97	HIS	0	0.056	0.029	53.645	0.045	0.045	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.899	0.937	49.208	6.190	6.190	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.717	0.853	50.693	5.659	5.659	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.996	0.986	51.891	5.837	5.837	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.039	-0.036	53.561	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.965	0.977	49.233	6.055	6.055	0.000	0.000	0.000	0.000
103	A	103	CYS	0	0.016	0.012	54.240	-0.056	-0.056	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.154	0.097	56.701	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.832	-0.920	56.055	-5.312	-5.312	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.123	-0.072	54.431	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.025	0.015	56.091	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.870	-0.943	59.553	-4.853	-4.853	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.051	-0.026	54.243	0.021	0.021	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.020	-0.015	54.627	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	111	LYS	1	1.014	1.012	58.559	4.699	4.699	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.967	0.984	60.818	5.064	5.064	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.821	0.893	53.850	5.639	5.639	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.028	-0.011	60.296	0.024	0.024	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.036	0.012	62.604	0.042	0.042	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.008	0.011	62.543	0.051	0.051	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.057	-0.048	61.633	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.004	-0.004	63.724	0.028	0.028	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.055	-0.033	66.813	0.050	0.050	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.894	0.938	63.428	4.939	4.939	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.031	0.002	66.006	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.075	0.049	68.175	0.066	0.066	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.068	-0.038	69.011	-0.075	-0.075	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.051	0.017	68.817	0.053	0.053	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.027	0.001	72.464	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.965	0.970	75.181	3.988	3.988	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.045	0.004	76.929	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	128	GLN	0	0.049	0.052	79.063	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.047	0.047	80.247	0.056	0.056	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.878	0.915	79.141	3.933	3.933	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.001	0.003	76.261	0.033	0.033	0.000	0.000	0.000	0.000
132	A	132	LYS	1	1.040	1.001	77.695	3.814	3.814	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.886	0.936	70.143	4.418	4.418	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.080	-0.051	71.133	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.006	0.009	71.911	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.023	0.007	73.431	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.019	-0.005	72.408	0.092	0.092	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.792	-0.885	75.902	-3.979	-3.979	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.015	-0.037	77.412	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.071	0.053	78.375	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.832	-0.913	73.453	-4.291	-4.291	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.109	-0.060	73.477	-0.088	-0.088	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.065	-0.040	74.235	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.057	-0.040	71.883	-0.047	-0.047	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.016	-0.011	69.829	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.018	0.025	66.500	-0.061	-0.061	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.005	-0.001	60.405	-0.137	-0.137	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.001	-0.004	61.147	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.027	0.012	55.854	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.030	-0.001	55.971	0.056	0.056	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.064	-0.030	51.034	0.043	0.043	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.051	0.024	55.400	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.013	0.018	58.502	0.102	0.102	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.037	-0.005	58.589	0.088	0.088	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.049	0.039	55.928	-0.112	-0.112	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.011	-0.020	52.768	0.061	0.061	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.015	0.025	53.808	-0.126	-0.126	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.038	-0.034	51.472	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.056	0.025	52.606	-0.093	-0.093	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.039	-0.013	49.896	0.024	0.024	0.000	0.000	0.000	0.000
161	A	161	LYS	1	1.013	1.014	51.981	5.147	5.147	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.910	0.948	53.558	5.664	5.664	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.923	-0.956	55.685	-4.976	-4.976	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.939	0.954	55.963	5.376	5.376	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.083	0.050	59.947	0.070	0.070	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.055	0.016	61.713	-0.069	-0.069	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.051	0.030	63.736	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.021	-0.005	60.751	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.042	-0.013	58.745	-0.074	-0.074	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.021	0.010	60.597	-0.051	-0.051	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.887	-0.929	61.729	-4.917	-4.917	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.048	-0.052	56.690	-0.066	-0.066	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.961	0.975	57.140	5.160	5.160	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.950	0.999	58.459	4.708	4.708	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.945	0.997	55.491	5.428	5.428	0.000	0.000	0.000	0.000
176	A	176	LYS	1	1.003	0.991	52.898	5.426	5.426	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.055	0.014	48.764	-0.049	-0.049	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.064	0.024	43.315	-0.068	-0.068	0.000	0.000	0.000	0.000
179	A	179	ARG	1	1.000	0.992	47.989	5.459	5.459	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.045	0.032	50.513	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.005	0.002	44.645	-0.052	-0.052	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.912	0.956	41.133	6.756	6.756	0.000	0.000	0.000	0.000
183	A	183	GLN	0	0.032	0.035	46.769	-0.106	-0.106	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.830	-0.912	48.514	-5.826	-5.826	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.896	0.945	40.183	7.120	7.120	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.055	-0.030	45.132	-0.100	-0.100	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.012	-0.030	46.977	0.037	0.037	0.000	0.000	0.000	0.000
188	A	188	GLN	0	0.029	0.014	44.865	0.102	0.102	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.898	0.962	41.030	6.904	6.904	0.000	0.000	0.000	0.000
190	A	190	TRP	0	-0.016	-0.026	45.004	-0.056	-0.056	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.809	-0.880	48.027	-5.676	-5.676	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.039	0.023	48.723	0.088	0.088	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.963	0.974	43.988	6.541	6.541	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.893	0.954	50.294	5.845	5.845	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.900	0.933	52.458	5.719	5.719	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.046	0.033	52.040	0.071	0.071	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.923	0.955	52.762	5.606	5.606	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.018	-0.013	56.103	0.066	0.066	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.077	-0.041	56.491	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.027	0.002	57.078	0.060	0.060	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.071	-0.030	59.120	0.040	0.040	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.074	-0.038	61.840	0.068	0.068	0.000	0.000	0.000	0.000
203	A	203	GLU	-2	-1.814	-1.872	60.269	-9.627	-9.627	0.000	0.000	0.000	0.000

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