FMO DATABASE

FMODB ID: 6583Z

Calculation Name: 5Z5C-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate | n-dimethyl-lysine | chloride ion

Ligand 3-letter code: PLP | MLY | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5Z5C

Chain ID: A

ChEMBL ID:

UniProt ID: Q8REP3

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	331
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5259284.143942
FMO2-HF: Nuclear repulsion	5130491.605858
FMO2-HF: Total energy	-128792.538085
FMO2-MP2: Total energy	-129166.946051

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:5:LYS)

Summations of interaction energy for fragment #1(A:5:LYS)

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.
77.051	84.642	3.395	-4.458	-6.528	-0.041

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.828 / q_NPA : 1.914

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	7	LYS	1	0.882	0.931	1.911	74.042	79.418	3.053	-3.584	-4.845	-0.031
4	A	8	TYR	0	0.056	0.031	2.800	-2.453	-0.390	0.343	-0.859	-1.547	-0.010
5	A	9	LEU	0	0.025	0.011	4.862	7.963	8.115	-0.001	-0.015	-0.136	0.000
6	A	10	GLU	-1	-0.830	-0.904	6.739	-63.947	-63.947	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.038	-0.024	7.578	7.228	7.228	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.018	0.004	10.583	3.003	3.003	0.000	0.000	0.000	0.000
9	A	13	VAL	0	-0.060	-0.037	12.093	2.922	2.922	0.000	0.000	0.000	0.000
10	A	14	GLY	0	-0.007	-0.013	14.010	-1.276	-1.276	0.000	0.000	0.000	0.000
11	A	15	LYS	1	0.879	0.933	14.189	36.509	36.509	0.000	0.000	0.000	0.000
12	A	16	THR	0	-0.039	-0.023	17.730	0.765	0.765	0.000	0.000	0.000	0.000
13	A	17	PRO	0	-0.017	-0.005	21.045	0.239	0.239	0.000	0.000	0.000	0.000
14	A	18	MET	0	0.016	0.029	24.526	0.332	0.332	0.000	0.000	0.000	0.000
15	A	19	LEU	0	-0.037	-0.023	26.789	0.240	0.240	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.837	-0.908	30.421	-17.124	-17.124	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.035	-0.023	33.405	0.205	0.205	0.000	0.000	0.000	0.000
18	A	22	ILE	0	0.050	0.018	36.258	0.110	0.110	0.000	0.000	0.000	0.000
19	A	23	PHE	0	-0.032	-0.027	39.501	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.764	-0.848	42.814	-13.256	-13.256	0.000	0.000	0.000	0.000
21	A	25	TYR	0	0.023	-0.019	45.487	-0.078	-0.078	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.888	0.968	47.403	12.701	12.701	0.000	0.000	0.000	0.000
23	A	27	GLY	0	0.006	-0.001	50.934	0.133	0.133	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.846	-0.904	48.064	-12.962	-12.962	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.863	-0.928	44.452	-14.125	-14.125	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.751	0.860	42.128	13.919	13.919	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.928	0.957	37.432	16.308	16.308	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.016	0.007	35.370	0.014	0.014	0.000	0.000	0.000	0.000
29	A	33	PHE	0	0.030	0.009	31.144	-0.146	-0.146	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.016	-0.015	29.964	-0.165	-0.165	0.000	0.000	0.000	0.000
31	A	35	LYS	1	0.773	0.878	21.325	26.938	26.938	0.000	0.000	0.000	0.000
32	A	36	ASN	0	0.044	0.031	25.870	-0.123	-0.123	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.704	-0.827	21.076	-30.168	-30.168	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.021	-0.013	22.689	-0.985	-0.985	0.000	0.000	0.000	0.000
35	A	39	TYR	0	-0.043	-0.020	20.803	-0.595	-0.595	0.000	0.000	0.000	0.000
36	A	40	ASN	0	-0.027	-0.031	17.870	-3.281	-3.281	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.008	0.007	13.789	1.045	1.045	0.000	0.000	0.000	0.000
38	A	42	THR	0	-0.098	-0.079	17.321	1.219	1.219	0.000	0.000	0.000	0.000
39	A	43	GLY	0	0.019	0.025	20.377	1.560	1.560	0.000	0.000	0.000	0.000
40	A	44	SER	0	-0.022	-0.029	20.944	1.487	1.487	0.000	0.000	0.000	0.000
41	A	45	ILE	0	0.034	0.020	20.170	-1.597	-1.597	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.896	0.940	19.348	24.758	24.758	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.759	-0.846	16.193	-34.796	-34.796	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.750	0.819	14.510	29.542	29.542	0.000	0.000	0.000	0.000
45	A	49	MET	0	-0.047	0.009	13.996	-2.458	-2.458	0.000	0.000	0.000	0.000
46	A	50	ALA	0	0.049	0.023	14.327	-1.142	-1.142	0.000	0.000	0.000	0.000
47	A	51	PHE	0	0.011	-0.004	6.995	-3.227	-3.227	0.000	0.000	0.000	0.000
48	A	52	TYR	0	-0.074	-0.066	9.484	-5.579	-5.579	0.000	0.000	0.000	0.000
49	A	53	THR	0	0.007	-0.015	10.507	-1.421	-1.421	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.020	0.011	8.938	-0.300	-0.300	0.000	0.000	0.000	0.000
51	A	55	LYS	1	0.849	0.917	4.993	64.529	64.529	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.847	0.929	6.965	42.964	42.964	0.000	0.000	0.000	0.000
53	A	57	ALA	0	0.057	0.031	9.777	-0.093	-0.093	0.000	0.000	0.000	0.000
54	A	58	TYR	0	-0.073	-0.069	4.895	-4.196	-4.196	0.000	0.000	0.000	0.000
55	A	59	GLU	-1	-0.891	-0.924	6.044	-61.075	-61.075	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.897	0.952	7.802	42.573	42.573	0.000	0.000	0.000	0.000
57	A	61	ASN	0	-0.046	-0.015	9.267	4.353	4.353	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.797	-0.873	11.431	-36.141	-36.141	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.059	-0.010	9.909	2.290	2.290	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.894	0.938	11.198	30.255	30.255	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.993	0.979	9.679	46.089	46.089	0.000	0.000	0.000	0.000
62	A	66	GLY	0	0.024	0.010	11.343	2.405	2.405	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.001	0.016	13.852	2.392	2.392	0.000	0.000	0.000	0.000
64	A	68	PRO	0	0.001	-0.003	15.270	-1.456	-1.456	0.000	0.000	0.000	0.000
65	A	69	ILE	0	0.003	0.020	12.594	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.020	-0.014	16.992	1.078	1.078	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.784	-0.897	19.660	-27.780	-27.780	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.020	0.022	21.733	0.783	0.783	0.000	0.000	0.000	0.000
69	A	73	THR	0	-0.041	-0.043	23.484	-0.584	-0.584	0.000	0.000	0.000	0.000
70	A	74	SER	0	0.066	0.043	25.508	0.417	0.417	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.096	0.023	25.852	0.581	0.581	0.000	0.000	0.000	0.000
72	A	76	ASN	0	-0.037	-0.043	22.777	-1.128	-1.128	0.000	0.000	0.000	0.000
73	A	77	THR	0	-0.056	-0.038	19.154	-1.002	-1.002	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.063	0.035	19.273	-1.389	-1.389	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.001	0.017	20.083	-0.875	-0.875	0.000	0.000	0.000	0.000
76	A	80	ALA	0	0.036	0.032	16.733	-1.214	-1.214	0.000	0.000	0.000	0.000
77	A	81	PHE	0	0.007	-0.017	13.865	-2.425	-2.425	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.025	-0.018	15.589	-0.970	-0.970	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.007	0.016	16.240	-1.173	-1.173	0.000	0.000	0.000	0.000
80	A	84	MET	0	-0.009	-0.009	9.957	-4.370	-4.370	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.027	0.005	11.237	-3.697	-3.697	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.008	0.011	12.452	-1.765	-1.765	0.000	0.000	0.000	0.000
83	A	87	ILE	0	-0.044	-0.023	8.900	-1.578	-1.578	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.073	-0.034	5.893	-6.719	-6.719	0.000	0.000	0.000	0.000
85	A	89	GLY	0	-0.013	0.007	8.944	-0.560	-0.560	0.000	0.000	0.000	0.000
86	A	90	HIS	0	-0.047	-0.027	10.343	-2.709	-2.709	0.000	0.000	0.000	0.000
87	A	91	PRO	0	-0.011	0.004	13.820	1.150	1.150	0.000	0.000	0.000	0.000
88	A	92	VAL	0	0.009	0.007	16.413	-0.685	-0.685	0.000	0.000	0.000	0.000
89	A	93	ILE	0	-0.033	-0.012	19.043	1.297	1.297	0.000	0.000	0.000	0.000
90	A	94	ILE	0	-0.017	-0.004	20.004	-0.386	-0.386	0.000	0.000	0.000	0.000
91	A	95	TYR	0	0.026	0.022	23.814	1.118	1.118	0.000	0.000	0.000	0.000
92	A	96	MET	0	-0.028	-0.017	26.718	-0.900	-0.900	0.000	0.000	0.000	0.000
93	A	97	PRO	0	0.038	0.019	28.944	0.457	0.457	0.000	0.000	0.000	0.000
94	A	98	ASP	-1	-0.910	-0.974	32.602	-16.673	-16.673	0.000	0.000	0.000	0.000
95	A	99	TRP	0	-0.040	-0.014	35.064	0.345	0.345	0.000	0.000	0.000	0.000
96	A	100	MET	0	-0.083	-0.022	30.534	0.179	0.179	0.000	0.000	0.000	0.000
97	A	101	SER	0	0.006	-0.006	31.919	-0.105	-0.105	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.737	-0.858	31.586	-19.588	-19.588	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.760	-0.852	30.409	-19.113	-19.113	0.000	0.000	0.000	0.000
100	A	104	ARG	1	0.824	0.906	27.372	19.612	19.612	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.894	0.942	26.725	17.737	17.737	0.000	0.000	0.000	0.000
102	A	106	SER	0	-0.037	-0.046	27.737	-0.471	-0.471	0.000	0.000	0.000	0.000
103	A	107	LEU	0	0.014	0.012	24.527	-0.494	-0.494	0.000	0.000	0.000	0.000
104	A	108	ILE	0	-0.006	0.005	22.664	-1.071	-1.071	0.000	0.000	0.000	0.000
105	A	109	ARG	1	0.882	0.947	22.970	20.006	20.006	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.086	-0.046	23.736	-0.427	-0.427	0.000	0.000	0.000	0.000
107	A	111	PHE	0	0.020	0.003	18.601	-0.743	-0.743	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.021	0.018	19.272	-1.330	-1.330	0.000	0.000	0.000	0.000
109	A	113	ALA	0	-0.005	0.004	20.431	0.200	0.200	0.000	0.000	0.000	0.000
110	A	114	LYS	1	0.847	0.924	21.753	26.704	26.704	0.000	0.000	0.000	0.000
111	A	115	ILE	0	-0.018	-0.004	24.749	-0.452	-0.452	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.003	0.000	26.911	0.737	0.737	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.020	-0.015	29.542	-0.318	-0.318	0.000	0.000	0.000	0.000
114	A	118	VAL	0	-0.006	0.000	31.007	0.284	0.284	0.000	0.000	0.000	0.000
115	A	119	SER	0	0.021	-0.019	33.760	0.197	0.197	0.000	0.000	0.000	0.000
116	A	120	ARG	1	0.863	0.915	37.217	16.026	16.026	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.942	0.974	39.291	13.818	13.818	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.854	-0.885	36.085	-16.601	-16.601	0.000	0.000	0.000	0.000
119	A	123	GLY	0	0.054	0.029	35.964	-0.385	-0.385	0.000	0.000	0.000	0.000
120	A	124	GLY	0	-0.001	0.009	35.045	-0.227	-0.227	0.000	0.000	0.000	0.000
121	A	125	PHE	0	0.034	0.013	29.073	-0.589	-0.589	0.000	0.000	0.000	0.000
122	A	126	LEU	0	0.019	0.017	30.604	-0.602	-0.602	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.023	0.010	31.779	-0.276	-0.276	0.000	0.000	0.000	0.000
124	A	128	SER	0	-0.064	-0.051	28.514	-0.382	-0.382	0.000	0.000	0.000	0.000
125	A	129	ILE	0	0.006	0.001	26.879	-0.769	-0.769	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.809	-0.873	27.659	-19.968	-19.968	0.000	0.000	0.000	0.000
127	A	131	LYS	1	0.970	0.994	29.395	17.996	17.996	0.000	0.000	0.000	0.000
128	A	132	THR	0	-0.075	-0.046	23.716	-0.642	-0.642	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.863	0.910	25.121	19.696	19.696	0.000	0.000	0.000	0.000
130	A	134	GLU	-1	-0.938	-0.969	27.025	-18.475	-18.475	0.000	0.000	0.000	0.000
131	A	135	PHE	0	-0.023	-0.012	22.582	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	136	ALA	0	0.049	0.010	23.003	-0.247	-0.247	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.909	0.966	24.355	18.684	18.684	0.000	0.000	0.000	0.000
134	A	138	ASN	0	-0.021	-0.020	27.605	0.484	0.484	0.000	0.000	0.000	0.000
135	A	139	ASN	0	-0.071	-0.021	23.809	0.229	0.229	0.000	0.000	0.000	0.000
136	A	140	PRO	0	0.053	0.021	23.044	-1.139	-1.139	0.000	0.000	0.000	0.000
137	A	141	ASP	-1	-0.842	-0.907	18.247	-31.367	-31.367	0.000	0.000	0.000	0.000
138	A	142	THR	0	-0.082	-0.045	18.073	-1.763	-1.763	0.000	0.000	0.000	0.000
139	A	143	TYR	0	0.000	-0.005	14.089	-0.325	-0.325	0.000	0.000	0.000	0.000
140	A	144	LEU	0	0.014	0.006	17.163	0.262	0.262	0.000	0.000	0.000	0.000
141	A	145	PRO	0	-0.008	0.014	15.603	0.000	0.000	0.000	0.000	0.000	0.000
142	A	146	SER	0	0.031	0.012	17.296	0.550	0.550	0.000	0.000	0.000	0.000
143	A	147	GLN	0	0.001	0.004	20.171	-0.087	-0.087	0.000	0.000	0.000	0.000
144	A	148	PHE	0	0.008	-0.016	21.111	0.042	0.042	0.000	0.000	0.000	0.000
145	A	149	SER	0	0.018	0.007	23.155	0.461	0.461	0.000	0.000	0.000	0.000
146	A	150	ASN	0	0.002	0.009	16.273	0.105	0.105	0.000	0.000	0.000	0.000
147	A	151	LEU	0	0.075	0.029	19.666	-0.300	-0.300	0.000	0.000	0.000	0.000
148	A	152	TYR	0	-0.011	-0.031	13.912	-0.363	-0.363	0.000	0.000	0.000	0.000
149	A	153	ASN	0	-0.016	-0.026	16.327	-1.530	-1.530	0.000	0.000	0.000	0.000
150	A	154	SER	0	-0.038	-0.034	18.456	0.296	0.296	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.861	-0.915	15.046	-35.350	-35.350	0.000	0.000	0.000	0.000
152	A	156	ALA	0	-0.004	0.003	15.053	-0.670	-0.670	0.000	0.000	0.000	0.000
153	A	157	HIS	0	-0.052	-0.026	16.025	-0.407	-0.407	0.000	0.000	0.000	0.000
154	A	158	TYR	0	-0.070	-0.050	18.153	0.205	0.205	0.000	0.000	0.000	0.000
155	A	159	TYR	0	-0.042	-0.024	14.697	0.563	0.563	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.026	0.022	16.212	-0.835	-0.835	0.000	0.000	0.000	0.000
157	A	161	ILE	0	0.012	0.008	16.869	1.035	1.035	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.047	0.018	20.331	1.114	1.114	0.000	0.000	0.000	0.000
159	A	163	LEU	0	-0.011	0.001	17.198	1.109	1.109	0.000	0.000	0.000	0.000
160	A	164	GLU	-1	-0.771	-0.843	17.669	-32.204	-32.204	0.000	0.000	0.000	0.000
161	A	165	ILE	0	0.039	0.019	21.158	0.991	0.991	0.000	0.000	0.000	0.000
162	A	166	VAL	0	-0.005	0.004	24.055	0.900	0.900	0.000	0.000	0.000	0.000
163	A	167	ASN	0	-0.036	-0.022	20.851	1.359	1.359	0.000	0.000	0.000	0.000
164	A	168	GLU	-1	-0.802	-0.890	22.450	-25.638	-25.638	0.000	0.000	0.000	0.000
165	A	169	MET	0	0.012	0.021	25.976	0.721	0.721	0.000	0.000	0.000	0.000
166	A	170	LYS	1	0.983	0.991	27.511	20.843	20.843	0.000	0.000	0.000	0.000
167	A	171	SER	0	-0.097	-0.064	26.971	0.645	0.645	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.011	-0.003	29.068	0.533	0.533	0.000	0.000	0.000	0.000
169	A	173	ASN	0	-0.090	-0.045	32.077	0.490	0.490	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.018	0.002	32.957	0.652	0.652	0.000	0.000	0.000	0.000
171	A	175	ASN	0	0.016	0.002	32.559	-0.836	-0.836	0.000	0.000	0.000	0.000
172	A	176	ILE	0	-0.023	-0.009	28.749	0.107	0.107	0.000	0.000	0.000	0.000
173	A	177	ASP	-1	-0.818	-0.896	33.219	-16.413	-16.413	0.000	0.000	0.000	0.000
174	A	178	GLY	0	-0.007	-0.023	34.599	0.278	0.278	0.000	0.000	0.000	0.000
175	A	179	PHE	0	-0.023	-0.013	27.572	-0.498	-0.498	0.000	0.000	0.000	0.000
176	A	180	VAL	0	0.022	0.024	32.127	0.363	0.363	0.000	0.000	0.000	0.000
177	A	181	ALA	0	-0.007	0.009	28.728	-0.630	-0.630	0.000	0.000	0.000	0.000
178	A	182	GLY	0	0.018	0.015	30.746	0.282	0.282	0.000	0.000	0.000	0.000
179	A	183	VAL	0	-0.034	-0.025	29.370	-0.953	-0.953	0.000	0.000	0.000	0.000
180	A	184	GLY	0	0.036	0.051	28.084	0.601	0.601	0.000	0.000	0.000	0.000
181	A	185	THR	0	0.013	-0.006	23.368	0.348	0.348	0.000	0.000	0.000	0.000
182	A	186	GLY	0	-0.001	0.009	26.115	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	187	GLY	0	0.033	0.013	22.572	0.043	0.043	0.000	0.000	0.000	0.000
184	A	188	THR	0	0.000	-0.005	23.155	-0.383	-0.383	0.000	0.000	0.000	0.000
185	A	189	VAL	0	0.048	0.017	24.260	-0.211	-0.211	0.000	0.000	0.000	0.000
186	A	190	MET	0	-0.012	0.026	24.792	0.543	0.543	0.000	0.000	0.000	0.000
187	A	191	GLY	0	0.003	0.001	21.962	0.053	0.053	0.000	0.000	0.000	0.000
188	A	192	ILE	0	-0.013	-0.018	22.824	-0.299	-0.299	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.046	0.011	24.647	0.397	0.397	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.890	0.961	21.611	26.721	26.721	0.000	0.000	0.000	0.000
191	A	195	ARG	1	0.846	0.914	19.039	28.708	28.708	0.000	0.000	0.000	0.000
192	A	196	ILE	0	0.020	0.017	24.649	0.293	0.293	0.000	0.000	0.000	0.000
193	A	197	LYS	1	0.892	0.947	28.125	18.655	18.655	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.850	-0.892	23.711	-25.224	-25.224	0.000	0.000	0.000	0.000
195	A	199	ASN	0	-0.079	-0.037	25.329	0.072	0.072	0.000	0.000	0.000	0.000
196	A	200	PHE	0	0.023	0.009	29.374	0.523	0.523	0.000	0.000	0.000	0.000
197	A	201	SER	0	0.031	0.016	32.710	0.038	0.038	0.000	0.000	0.000	0.000
198	A	202	ASN	0	-0.038	-0.024	33.956	-0.094	-0.094	0.000	0.000	0.000	0.000
199	A	203	ALA	0	0.006	0.024	32.926	0.345	0.345	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.816	0.890	34.415	15.660	15.660	0.000	0.000	0.000	0.000
201	A	205	ILE	0	-0.007	0.014	29.883	-0.338	-0.338	0.000	0.000	0.000	0.000
202	A	206	CYS	0	-0.023	0.000	32.941	0.323	0.323	0.000	0.000	0.000	0.000
203	A	207	PRO	0	-0.001	0.009	32.434	-0.473	-0.473	0.000	0.000	0.000	0.000
204	A	208	LEU	0	0.004	0.003	33.159	0.553	0.553	0.000	0.000	0.000	0.000
205	A	209	GLU	-1	-0.754	-0.830	34.042	-16.289	-16.289	0.000	0.000	0.000	0.000
206	A	210	PRO	0	0.017	0.001	35.860	0.255	0.255	0.000	0.000	0.000	0.000
207	A	211	LEU	0	0.010	-0.010	38.901	0.090	0.090	0.000	0.000	0.000	0.000
208	A	212	ASN	0	-0.007	-0.003	41.552	0.111	0.111	0.000	0.000	0.000	0.000
209	A	213	SER	0	-0.036	-0.012	38.569	0.313	0.313	0.000	0.000	0.000	0.000
210	A	214	PRO	0	0.045	0.044	39.010	-0.473	-0.473	0.000	0.000	0.000	0.000
211	A	215	THR	0	-0.003	-0.027	36.892	0.126	0.126	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.016	-0.015	33.615	-0.112	-0.112	0.000	0.000	0.000	0.000
213	A	217	SER	0	-0.074	-0.070	37.614	0.252	0.252	0.000	0.000	0.000	0.000
214	A	218	THR	0	-0.029	-0.030	41.010	0.301	0.301	0.000	0.000	0.000	0.000
215	A	219	GLY	0	0.026	0.021	39.649	0.253	0.253	0.000	0.000	0.000	0.000
216	A	220	TYR	0	-0.012	-0.016	40.348	-0.038	-0.038	0.000	0.000	0.000	0.000
217	A	221	LYS	1	0.934	0.973	41.612	13.436	13.436	0.000	0.000	0.000	0.000
218	A	222	VAL	0	0.024	0.047	38.257	-0.273	-0.273	0.000	0.000	0.000	0.000
219	A	223	ALA	0	-0.030	-0.023	40.329	0.466	0.466	0.000	0.000	0.000	0.000
220	A	224	LYS	1	0.928	0.952	40.016	13.919	13.919	0.000	0.000	0.000	0.000
221	A	225	HIS	0	-0.026	-0.002	34.750	0.599	0.599	0.000	0.000	0.000	0.000
222	A	226	ARG	1	0.736	0.802	37.794	14.460	14.460	0.000	0.000	0.000	0.000
223	A	227	ILE	0	-0.007	0.012	33.918	-0.336	-0.336	0.000	0.000	0.000	0.000
224	A	228	GLU	-1	-0.832	-0.937	31.529	-19.320	-19.320	0.000	0.000	0.000	0.000
225	A	229	GLY	0	-0.049	-0.027	28.724	-0.508	-0.508	0.000	0.000	0.000	0.000
226	A	230	ILE	0	-0.057	-0.028	28.686	-0.665	-0.665	0.000	0.000	0.000	0.000
227	A	231	SER	0	0.015	-0.009	31.393	0.442	0.442	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.849	-0.919	28.582	-20.506	-20.506	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.852	-0.965	32.151	-17.075	-17.075	0.000	0.000	0.000	0.000
230	A	234	PHE	0	-0.020	-0.005	28.614	0.306	0.306	0.000	0.000	0.000	0.000
231	A	235	ILE	0	0.027	0.021	32.740	-0.326	-0.326	0.000	0.000	0.000	0.000
232	A	236	PRO	0	-0.052	-0.007	27.530	-0.082	-0.082	0.000	0.000	0.000	0.000
233	A	237	ASP	-1	-0.821	-0.920	27.232	-20.365	-20.365	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.082	-0.042	21.884	0.077	0.077	0.000	0.000	0.000	0.000
235	A	239	VAL	0	-0.043	-0.019	26.336	-0.155	-0.155	0.000	0.000	0.000	0.000
236	A	240	LYS	1	0.858	0.909	28.494	20.849	20.849	0.000	0.000	0.000	0.000
237	A	241	LEU	0	0.075	0.018	31.432	-0.098	-0.098	0.000	0.000	0.000	0.000
238	A	242	ASP	-1	-0.885	-0.929	34.493	-16.328	-16.328	0.000	0.000	0.000	0.000
239	A	243	LYS	1	0.874	0.932	29.840	19.583	19.583	0.000	0.000	0.000	0.000
240	A	244	LEU	0	-0.072	-0.018	29.468	-0.437	-0.437	0.000	0.000	0.000	0.000
241	A	245	ASP	-1	-0.740	-0.859	33.319	-16.536	-16.536	0.000	0.000	0.000	0.000
242	A	246	ASN	0	-0.010	-0.027	36.525	-0.164	-0.164	0.000	0.000	0.000	0.000
243	A	247	VAL	0	0.007	0.012	37.369	-0.127	-0.127	0.000	0.000	0.000	0.000
244	A	248	VAL	0	-0.048	-0.005	37.700	0.481	0.481	0.000	0.000	0.000	0.000
245	A	249	SER	0	0.004	-0.031	38.280	-0.414	-0.414	0.000	0.000	0.000	0.000
246	A	250	VAL	0	0.004	0.004	39.175	0.360	0.360	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.781	-0.873	40.807	-14.064	-14.064	0.000	0.000	0.000	0.000
248	A	252	ASP	-1	-0.766	-0.892	39.714	-15.187	-15.187	0.000	0.000	0.000	0.000
249	A	253	GLY	0	0.065	0.030	40.751	-0.260	-0.260	0.000	0.000	0.000	0.000
250	A	254	ASP	-1	-0.765	-0.853	42.987	-14.413	-14.413	0.000	0.000	0.000	0.000
251	A	255	ALA	0	-0.015	-0.015	37.652	-0.186	-0.186	0.000	0.000	0.000	0.000
252	A	256	ILE	0	-0.012	-0.001	38.794	-0.405	-0.405	0.000	0.000	0.000	0.000
253	A	257	VAL	0	0.046	0.023	40.281	-0.178	-0.178	0.000	0.000	0.000	0.000
254	A	258	MET	0	-0.011	0.008	38.885	0.136	0.136	0.000	0.000	0.000	0.000
255	A	259	ALA	0	-0.024	-0.014	36.251	-0.249	-0.249	0.000	0.000	0.000	0.000
256	A	260	GLN	0	-0.076	-0.053	37.595	0.001	0.001	0.000	0.000	0.000	0.000
257	A	261	LYS	1	0.832	0.908	40.255	14.045	14.045	0.000	0.000	0.000	0.000
258	A	262	LEU	0	0.003	-0.004	34.610	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	263	ALA	0	-0.010	-0.008	36.182	-0.172	-0.172	0.000	0.000	0.000	0.000
260	A	264	LYS	1	0.937	0.963	37.180	14.526	14.526	0.000	0.000	0.000	0.000
261	A	265	CYS	0	-0.035	0.007	36.405	0.207	0.207	0.000	0.000	0.000	0.000
262	A	266	GLY	0	0.019	0.023	35.686	-0.259	-0.259	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.046	-0.024	31.175	-0.823	-0.823	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.018	0.003	32.908	0.267	0.267	0.000	0.000	0.000	0.000
265	A	269	VAL	0	-0.046	-0.022	30.203	-0.829	-0.829	0.000	0.000	0.000	0.000
266	A	270	GLY	0	0.053	0.015	30.823	0.635	0.635	0.000	0.000	0.000	0.000
267	A	271	ILE	0	0.033	0.007	32.084	0.056	0.056	0.000	0.000	0.000	0.000
268	A	272	SER	0	0.002	-0.007	30.121	0.274	0.274	0.000	0.000	0.000	0.000
269	A	273	SER	0	0.031	0.009	31.055	-0.248	-0.248	0.000	0.000	0.000	0.000
270	A	274	GLY	0	0.015	0.025	32.777	0.199	0.199	0.000	0.000	0.000	0.000
271	A	275	ALA	0	0.012	-0.004	35.035	0.388	0.388	0.000	0.000	0.000	0.000
272	A	276	ASN	0	0.006	-0.014	30.095	0.589	0.589	0.000	0.000	0.000	0.000
273	A	277	PHE	0	0.015	0.017	34.509	0.045	0.045	0.000	0.000	0.000	0.000
274	A	278	ILE	0	0.018	0.011	36.591	0.262	0.262	0.000	0.000	0.000	0.000
275	A	279	GLY	0	0.035	-0.006	37.179	0.321	0.321	0.000	0.000	0.000	0.000
276	A	280	ALA	0	0.000	-0.003	35.129	0.178	0.178	0.000	0.000	0.000	0.000
277	A	281	LEU	0	0.030	0.027	37.100	0.225	0.225	0.000	0.000	0.000	0.000
278	A	282	MET	0	-0.048	-0.032	40.772	0.277	0.277	0.000	0.000	0.000	0.000
279	A	283	LEU	0	-0.056	-0.022	36.111	0.285	0.285	0.000	0.000	0.000	0.000
280	A	284	GLN	0	-0.001	-0.020	39.792	0.397	0.397	0.000	0.000	0.000	0.000
281	A	285	ASN	0	-0.007	-0.009	41.242	0.354	0.354	0.000	0.000	0.000	0.000
282	A	286	LYS	1	0.874	0.955	40.715	15.436	15.436	0.000	0.000	0.000	0.000
283	A	287	LEU	0	-0.034	-0.006	38.906	0.155	0.155	0.000	0.000	0.000	0.000
284	A	288	GLY	0	-0.002	-0.001	43.086	0.254	0.254	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.850	0.924	43.148	12.999	12.999	0.000	0.000	0.000	0.000
286	A	290	ASP	-1	-0.812	-0.890	43.260	-14.088	-14.088	0.000	0.000	0.000	0.000
287	A	291	SER	0	-0.055	-0.025	39.777	-0.422	-0.422	0.000	0.000	0.000	0.000
288	A	292	VAL	0	-0.008	-0.017	34.156	-0.127	-0.127	0.000	0.000	0.000	0.000
289	A	293	ILE	0	-0.043	-0.011	35.051	-0.481	-0.481	0.000	0.000	0.000	0.000
290	A	294	VAL	0	0.007	-0.002	28.656	-0.183	-0.183	0.000	0.000	0.000	0.000
291	A	295	THR	0	-0.027	-0.041	30.393	0.110	0.110	0.000	0.000	0.000	0.000
292	A	296	VAL	0	-0.014	-0.020	25.707	-0.738	-0.738	0.000	0.000	0.000	0.000
293	A	297	PHE	0	0.062	0.026	27.926	0.713	0.713	0.000	0.000	0.000	0.000
294	A	298	PRO	0	-0.023	-0.013	25.840	-0.952	-0.952	0.000	0.000	0.000	0.000
295	A	299	ASP	-1	-0.723	-0.829	24.875	-23.554	-23.554	0.000	0.000	0.000	0.000
296	A	300	ASP	-1	-0.797	-0.887	26.829	-21.636	-21.636	0.000	0.000	0.000	0.000
297	A	301	ASN	0	-0.011	-0.011	28.903	-0.361	-0.361	0.000	0.000	0.000	0.000
298	A	302	LYS	1	0.925	0.956	28.489	22.205	22.205	0.000	0.000	0.000	0.000
299	A	303	LYS	1	0.826	0.909	25.653	23.782	23.782	0.000	0.000	0.000	0.000
300	A	304	TYR	0	-0.006	0.001	29.525	0.250	0.250	0.000	0.000	0.000	0.000
301	A	305	LEU	0	0.045	0.037	34.206	0.589	0.589	0.000	0.000	0.000	0.000
302	A	306	SER	0	-0.090	-0.067	35.274	0.624	0.624	0.000	0.000	0.000	0.000
303	A	307	THR	0	-0.034	-0.032	35.162	0.442	0.442	0.000	0.000	0.000	0.000
304	A	308	ASP	-1	-0.762	-0.882	38.462	-14.735	-14.735	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.026	-0.003	35.311	0.204	0.204	0.000	0.000	0.000	0.000
306	A	310	MET	0	-0.046	-0.006	38.167	-0.092	-0.092	0.000	0.000	0.000	0.000
307	A	311	ARG	1	0.818	0.902	41.155	15.416	15.416	0.000	0.000	0.000	0.000
308	A	312	GLU	-1	-0.915	-0.951	44.551	-12.993	-12.993	0.000	0.000	0.000	0.000
309	A	313	GLU	-1	-0.811	-0.865	44.451	-13.889	-13.889	0.000	0.000	0.000	0.000
310	A	314	LYS	1	0.902	0.953	46.709	12.612	12.612	0.000	0.000	0.000	0.000
311	A	315	VAL	0	0.005	-0.005	48.403	-0.027	-0.027	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.800	0.897	47.037	13.633	13.633	0.000	0.000	0.000	0.000
313	A	317	GLU	-1	-0.848	-0.933	51.078	-11.668	-11.668	0.000	0.000	0.000	0.000
314	A	318	ASP	-1	-0.923	-0.963	49.793	-12.340	-12.340	0.000	0.000	0.000	0.000
315	A	319	PHE	0	-0.066	-0.026	46.321	-0.297	-0.297	0.000	0.000	0.000	0.000
316	A	320	LEU	0	0.015	-0.002	44.003	0.153	0.153	0.000	0.000	0.000	0.000
317	A	321	SER	0	-0.031	-0.054	43.425	0.100	0.100	0.000	0.000	0.000	0.000
318	A	322	LYS	1	0.815	0.918	45.099	12.290	12.290	0.000	0.000	0.000	0.000
319	A	323	ASP	-1	-0.857	-0.920	48.437	-12.366	-12.366	0.000	0.000	0.000	0.000
320	A	324	ILE	0	-0.051	-0.018	42.200	-0.016	-0.016	0.000	0.000	0.000	0.000
321	A	325	THR	0	-0.022	-0.013	45.710	0.063	0.063	0.000	0.000	0.000	0.000
322	A	326	LEU	0	-0.037	-0.020	38.836	-0.080	-0.080	0.000	0.000	0.000	0.000
323	A	327	LYS	1	0.784	0.876	41.714	13.727	13.727	0.000	0.000	0.000	0.000
324	A	328	GLU	-1	-0.891	-0.952	39.540	-15.296	-15.296	0.000	0.000	0.000	0.000
325	A	329	ILE	0	-0.032	-0.021	32.726	-0.278	-0.278	0.000	0.000	0.000	0.000
326	A	330	LYS	1	0.973	1.006	36.008	16.046	16.046	0.000	0.000	0.000	0.000
327	A	331	ASN	0	-0.002	-0.011	32.164	-0.178	-0.178	0.000	0.000	0.000	0.000
328	A	332	VAL	0	-0.015	-0.012	27.391	-0.223	-0.223	0.000	0.000	0.000	0.000
329	A	333	LEU	0	-0.016	0.008	26.265	-0.067	-0.067	0.000	0.000	0.000	0.000
330	A	334	ARG	1	0.879	0.914	19.398	28.201	28.201	0.000	0.000	0.000	0.000
331	A	335	VAL	-1	-0.849	-0.894	17.875	-32.420	-32.420	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)