FMO DATABASE

FMODB ID: Z9GVN

Calculation Name: 5E2F-A-Xray547

Preferred Name:

Target Type:

Ligand Name: n(6)-acetyllysine | calcium ion | 1,2-ethanediol

Ligand 3-letter code: ALY | CA | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5E2F

Chain ID: A

ChEMBL ID:

UniProt ID: P54427

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	237
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3271072.412517
FMO2-HF: Nuclear repulsion	3174949.521713
FMO2-HF: Total energy	-96122.890803
FMO2-MP2: Total energy	-96404.988038

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:31:HIS)

Summations of interaction energy for fragment #1(A:31:HIS)

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.
-30.964	-33.236	11.731	-3.96	-5.499	0.042

Interaction energy analysis for fragmet #1(A:31:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.905 / q_NPA : 0.941

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	33	ASN	0	0.045	0.038	3.835	9.405	10.828	-0.008	-0.434	-0.981	0.001
27	A	57	LYS	1	0.795	0.885	1.958	27.941	24.246	11.739	-3.526	-4.518	0.041
4	A	34	VAL	0	0.096	0.040	6.487	0.961	0.961	0.000	0.000	0.000	0.000
5	A	35	SER	0	-0.054	-0.039	9.859	1.957	1.957	0.000	0.000	0.000	0.000
6	A	36	LYS	1	0.909	0.949	8.678	28.473	28.473	0.000	0.000	0.000	0.000
7	A	37	MET	0	-0.026	0.021	9.942	-1.163	-1.163	0.000	0.000	0.000	0.000
8	A	38	ASN	0	-0.062	-0.038	11.972	1.578	1.578	0.000	0.000	0.000	0.000
9	A	39	VAL	0	0.012	0.002	14.278	-1.150	-1.150	0.000	0.000	0.000	0.000
10	A	40	ASP	-1	-0.838	-0.916	16.555	-14.917	-14.917	0.000	0.000	0.000	0.000
11	A	41	ASP	-1	-0.936	-0.961	18.769	-13.955	-13.955	0.000	0.000	0.000	0.000
12	A	42	GLU	-1	-0.699	-0.844	15.652	-18.418	-18.418	0.000	0.000	0.000	0.000
13	A	43	PHE	0	-0.090	-0.052	19.200	0.548	0.548	0.000	0.000	0.000	0.000
14	A	44	LYS	1	0.908	0.951	22.513	12.341	12.341	0.000	0.000	0.000	0.000
15	A	45	ASP	-1	-0.924	-0.955	24.781	-10.805	-10.805	0.000	0.000	0.000	0.000
16	A	46	THR	0	-0.040	-0.018	25.445	0.193	0.193	0.000	0.000	0.000	0.000
17	A	47	ASP	-1	-0.868	-0.900	26.488	-11.017	-11.017	0.000	0.000	0.000	0.000
18	A	48	GLY	0	0.039	-0.018	25.248	0.107	0.107	0.000	0.000	0.000	0.000
19	A	49	THR	0	-0.140	-0.075	22.662	-0.085	-0.085	0.000	0.000	0.000	0.000
20	A	50	PHE	0	0.071	0.028	13.987	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	51	ILE	0	-0.037	-0.005	17.451	-0.206	-0.206	0.000	0.000	0.000	0.000
22	A	52	LEU	0	0.013	0.007	10.216	-0.161	-0.161	0.000	0.000	0.000	0.000
23	A	53	HIS	1	0.820	0.894	13.073	18.050	18.050	0.000	0.000	0.000	0.000
24	A	54	ASP	-1	-0.825	-0.925	6.269	-32.491	-32.491	0.000	0.000	0.000	0.000
25	A	55	LEU	0	-0.009	-0.019	9.800	1.141	1.141	0.000	0.000	0.000	0.000
26	A	56	GLN	0	-0.069	-0.028	6.558	0.564	0.564	0.000	0.000	0.000	0.000
28	A	58	ASP	-1	-0.881	-0.925	7.222	-16.706	-16.706	0.000	0.000	0.000	0.000
29	A	59	GLN	0	-0.041	-0.021	7.101	-0.997	-0.997	0.000	0.000	0.000	0.000
30	A	60	THR	0	-0.003	-0.010	10.971	-0.817	-0.817	0.000	0.000	0.000	0.000
31	A	61	PHE	0	-0.028	0.007	13.179	0.563	0.563	0.000	0.000	0.000	0.000
32	A	62	VAL	0	-0.023	-0.033	14.921	0.633	0.633	0.000	0.000	0.000	0.000
33	A	63	TYR	0	0.031	0.041	18.443	0.062	0.062	0.000	0.000	0.000	0.000
34	A	64	ASN	0	0.048	0.018	19.983	0.634	0.634	0.000	0.000	0.000	0.000
35	A	65	ARG	1	1.018	0.996	18.688	14.733	14.733	0.000	0.000	0.000	0.000
36	A	66	LYS	1	0.945	0.986	24.235	9.968	9.968	0.000	0.000	0.000	0.000
37	A	67	ARG	1	0.816	0.885	26.643	11.057	11.057	0.000	0.000	0.000	0.000
38	A	68	ALA	0	0.031	0.016	23.304	0.151	0.151	0.000	0.000	0.000	0.000
39	A	69	ASN	0	-0.022	-0.026	25.220	0.034	0.034	0.000	0.000	0.000	0.000
40	A	70	GLN	0	-0.018	-0.001	27.878	0.506	0.506	0.000	0.000	0.000	0.000
41	A	71	ARG	1	0.838	0.893	30.304	9.190	9.190	0.000	0.000	0.000	0.000
42	A	72	GLN	0	0.008	0.003	28.733	0.281	0.281	0.000	0.000	0.000	0.000
43	A	73	THR	0	0.044	0.021	32.567	-0.102	-0.102	0.000	0.000	0.000	0.000
44	A	74	PRO	0	0.043	0.046	30.772	-0.185	-0.185	0.000	0.000	0.000	0.000
45	A	75	GLN	0	0.035	0.037	30.831	-0.257	-0.257	0.000	0.000	0.000	0.000
46	A	76	SER	0	-0.016	-0.027	31.749	0.093	0.093	0.000	0.000	0.000	0.000
47	A	77	THR	0	-0.008	-0.017	26.882	-0.118	-0.118	0.000	0.000	0.000	0.000
48	A	78	PHE	0	0.064	0.025	29.092	-0.161	-0.161	0.000	0.000	0.000	0.000
49	A	79	LYS	1	0.832	0.940	31.163	9.287	9.287	0.000	0.000	0.000	0.000
50	A	80	VAL	0	0.013	0.009	26.059	0.090	0.090	0.000	0.000	0.000	0.000
51	A	81	VAL	0	0.025	0.014	29.303	0.043	0.043	0.000	0.000	0.000	0.000
52	A	82	ASN	0	0.005	-0.009	31.381	0.260	0.260	0.000	0.000	0.000	0.000
53	A	83	ALA	0	0.028	0.016	31.423	0.220	0.220	0.000	0.000	0.000	0.000
54	A	84	LEU	0	-0.035	-0.010	27.595	0.099	0.099	0.000	0.000	0.000	0.000
55	A	85	ILE	0	0.032	0.012	32.064	0.171	0.171	0.000	0.000	0.000	0.000
56	A	86	GLY	0	0.018	0.004	35.193	0.216	0.216	0.000	0.000	0.000	0.000
57	A	87	LEU	0	-0.023	-0.007	32.667	0.173	0.173	0.000	0.000	0.000	0.000
58	A	88	GLN	0	-0.019	-0.004	33.402	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	89	VAL	0	-0.082	-0.046	36.035	0.205	0.205	0.000	0.000	0.000	0.000
60	A	90	LYS	1	0.908	0.952	39.031	7.972	7.972	0.000	0.000	0.000	0.000
61	A	91	ALA	0	0.007	0.018	40.474	0.185	0.185	0.000	0.000	0.000	0.000
62	A	92	VAL	0	-0.047	-0.024	37.057	0.052	0.052	0.000	0.000	0.000	0.000
63	A	93	ARG	1	0.793	0.859	39.063	7.861	7.861	0.000	0.000	0.000	0.000
64	A	94	ASP	-1	-0.776	-0.872	35.180	-8.570	-8.570	0.000	0.000	0.000	0.000
65	A	95	GLU	-1	-0.749	-0.876	31.308	-9.896	-9.896	0.000	0.000	0.000	0.000
66	A	96	TYR	0	-0.025	-0.010	32.622	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	97	ASP	-1	-0.856	-0.919	37.191	-7.471	-7.471	0.000	0.000	0.000	0.000
68	A	98	VAL	0	0.004	0.004	39.647	-0.076	-0.076	0.000	0.000	0.000	0.000
69	A	99	LYS	1	0.901	0.976	41.371	7.635	7.635	0.000	0.000	0.000	0.000
70	A	100	ARG	1	0.966	0.967	43.512	6.403	6.403	0.000	0.000	0.000	0.000
71	A	101	TRP	0	-0.023	-0.016	45.147	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	102	ASP	-1	-0.782	-0.862	46.579	-6.605	-6.605	0.000	0.000	0.000	0.000
73	A	103	GLY	0	0.003	0.007	48.919	0.146	0.146	0.000	0.000	0.000	0.000
74	A	104	VAL	0	-0.036	-0.012	48.901	0.073	0.073	0.000	0.000	0.000	0.000
75	A	105	LYS	1	0.886	0.951	46.036	6.736	6.736	0.000	0.000	0.000	0.000
76	A	106	ARG	1	0.802	0.864	43.460	7.035	7.035	0.000	0.000	0.000	0.000
77	A	107	GLU	-1	-0.876	-0.947	41.674	-7.459	-7.459	0.000	0.000	0.000	0.000
78	A	108	PHE	0	0.005	0.005	37.848	-0.055	-0.055	0.000	0.000	0.000	0.000
79	A	109	GLU	-1	-0.802	-0.900	40.526	-7.145	-7.145	0.000	0.000	0.000	0.000
80	A	110	SER	0	-0.035	-0.021	36.173	0.112	0.112	0.000	0.000	0.000	0.000
81	A	111	TRP	0	-0.016	-0.031	36.300	0.008	0.008	0.000	0.000	0.000	0.000
82	A	112	ASN	0	-0.028	0.003	40.545	0.132	0.132	0.000	0.000	0.000	0.000
83	A	113	ARG	1	0.964	0.988	37.134	8.276	8.276	0.000	0.000	0.000	0.000
84	A	114	ASP	-1	-0.820	-0.909	42.892	-7.014	-7.014	0.000	0.000	0.000	0.000
85	A	115	HIS	0	-0.037	-0.010	36.739	-0.313	-0.313	0.000	0.000	0.000	0.000
86	A	116	THR	0	-0.025	-0.016	35.600	0.127	0.127	0.000	0.000	0.000	0.000
87	A	117	LEU	0	0.047	0.035	33.857	-0.132	-0.132	0.000	0.000	0.000	0.000
88	A	118	GLY	0	0.042	0.008	31.920	-0.230	-0.230	0.000	0.000	0.000	0.000
89	A	119	SER	0	-0.040	-0.035	32.025	-0.212	-0.212	0.000	0.000	0.000	0.000
90	A	120	ALA	0	0.040	0.014	34.065	-0.103	-0.103	0.000	0.000	0.000	0.000
91	A	121	MET	0	-0.055	-0.013	28.805	-0.185	-0.185	0.000	0.000	0.000	0.000
92	A	122	ARG	1	0.962	0.982	27.511	10.699	10.699	0.000	0.000	0.000	0.000
93	A	123	GLU	-1	-0.922	-0.971	30.492	-9.663	-9.663	0.000	0.000	0.000	0.000
94	A	124	SER	0	-0.045	-0.016	31.531	0.056	0.056	0.000	0.000	0.000	0.000
95	A	125	ALA	0	0.042	0.025	33.690	0.161	0.161	0.000	0.000	0.000	0.000
96	A	126	ILE	0	-0.027	-0.016	37.213	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	127	TRP	0	-0.008	0.000	38.807	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	128	TYR	0	-0.013	-0.015	38.081	0.053	0.053	0.000	0.000	0.000	0.000
99	A	129	TYR	0	0.008	-0.035	33.400	0.005	0.005	0.000	0.000	0.000	0.000
100	A	130	GLN	0	-0.041	-0.014	38.693	0.057	0.057	0.000	0.000	0.000	0.000
101	A	131	ALA	0	-0.032	-0.016	41.887	0.123	0.123	0.000	0.000	0.000	0.000
102	A	132	LEU	0	-0.003	0.013	36.963	0.080	0.080	0.000	0.000	0.000	0.000
103	A	133	ALA	0	0.022	0.006	39.922	0.030	0.030	0.000	0.000	0.000	0.000
104	A	134	ARG	1	0.864	0.917	41.336	6.992	6.992	0.000	0.000	0.000	0.000
105	A	135	ASP	-1	-0.856	-0.918	43.342	-6.948	-6.948	0.000	0.000	0.000	0.000
106	A	136	ILE	0	-0.090	-0.032	38.353	0.039	0.039	0.000	0.000	0.000	0.000
107	A	137	GLY	0	0.072	0.047	42.614	0.112	0.112	0.000	0.000	0.000	0.000
108	A	138	GLU	-1	-0.932	-0.994	43.346	-6.815	-6.815	0.000	0.000	0.000	0.000
109	A	139	GLU	-1	-0.880	-0.929	43.204	-6.616	-6.616	0.000	0.000	0.000	0.000
110	A	140	ARG	1	0.843	0.917	41.256	7.088	7.088	0.000	0.000	0.000	0.000
111	A	141	MET	0	0.001	0.012	38.194	-0.306	-0.306	0.000	0.000	0.000	0.000
112	A	142	LYS	1	0.885	0.942	38.353	7.541	7.541	0.000	0.000	0.000	0.000
113	A	143	THR	0	0.008	-0.008	38.752	-0.120	-0.120	0.000	0.000	0.000	0.000
114	A	144	TRP	0	0.001	0.004	32.870	-0.228	-0.228	0.000	0.000	0.000	0.000
115	A	145	LEU	0	-0.022	-0.024	33.972	-0.309	-0.309	0.000	0.000	0.000	0.000
116	A	146	HIS	0	-0.056	-0.024	33.915	-0.129	-0.129	0.000	0.000	0.000	0.000
117	A	147	THR	0	-0.042	-0.032	32.911	-0.148	-0.148	0.000	0.000	0.000	0.000
118	A	148	LEU	0	-0.078	-0.041	29.497	-0.297	-0.297	0.000	0.000	0.000	0.000
119	A	149	SER	0	-0.047	-0.011	29.407	-0.447	-0.447	0.000	0.000	0.000	0.000
120	A	150	TYR	0	-0.021	-0.016	28.428	-0.147	-0.147	0.000	0.000	0.000	0.000
121	A	151	GLY	0	0.032	0.013	30.839	0.217	0.217	0.000	0.000	0.000	0.000
122	A	152	ASN	0	-0.027	-0.030	32.189	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	153	GLU	-1	-0.835	-0.905	34.843	-8.146	-8.146	0.000	0.000	0.000	0.000
124	A	154	ASP	-1	-0.835	-0.895	36.731	-7.231	-7.231	0.000	0.000	0.000	0.000
125	A	155	ILE	0	0.021	0.011	39.712	-0.119	-0.119	0.000	0.000	0.000	0.000
126	A	156	SER	0	-0.020	-0.025	41.920	0.141	0.141	0.000	0.000	0.000	0.000
127	A	157	GLY	0	-0.011	-0.005	43.650	0.149	0.149	0.000	0.000	0.000	0.000
128	A	158	GLY	0	0.029	0.019	44.718	0.068	0.068	0.000	0.000	0.000	0.000
129	A	159	ILE	0	0.002	-0.004	42.584	-0.196	-0.196	0.000	0.000	0.000	0.000
130	A	160	ASP	-1	-0.823	-0.907	42.217	-7.149	-7.149	0.000	0.000	0.000	0.000
131	A	161	GLN	0	-0.018	-0.018	42.049	-0.159	-0.159	0.000	0.000	0.000	0.000
132	A	162	PHE	0	-0.010	0.006	37.014	-0.212	-0.212	0.000	0.000	0.000	0.000
133	A	163	TRP	0	-0.002	-0.001	35.109	-0.119	-0.119	0.000	0.000	0.000	0.000
134	A	164	LEU	0	-0.073	-0.038	35.840	-0.327	-0.327	0.000	0.000	0.000	0.000
135	A	165	GLN	0	0.018	-0.003	37.130	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	166	SER	0	0.022	0.025	38.699	0.235	0.235	0.000	0.000	0.000	0.000
137	A	167	SER	0	0.005	-0.006	39.562	-0.099	-0.099	0.000	0.000	0.000	0.000
138	A	168	LEU	0	-0.044	0.014	34.551	-0.112	-0.112	0.000	0.000	0.000	0.000
139	A	169	THR	0	-0.030	-0.049	34.387	-0.191	-0.191	0.000	0.000	0.000	0.000
140	A	170	ILE	0	-0.015	-0.006	28.307	0.046	0.046	0.000	0.000	0.000	0.000
141	A	171	SER	0	-0.014	-0.019	27.834	-0.171	-0.171	0.000	0.000	0.000	0.000
142	A	172	PRO	0	-0.028	-0.021	23.779	-0.183	-0.183	0.000	0.000	0.000	0.000
143	A	173	LEU	0	0.078	0.027	20.905	-0.497	-0.497	0.000	0.000	0.000	0.000
144	A	174	GLU	-1	-0.750	-0.808	23.103	-10.395	-10.395	0.000	0.000	0.000	0.000
145	A	175	GLN	0	-0.001	-0.004	24.560	-0.048	-0.048	0.000	0.000	0.000	0.000
146	A	176	GLU	-1	-0.885	-0.959	17.209	-16.412	-16.412	0.000	0.000	0.000	0.000
147	A	177	THR	0	0.031	0.009	20.590	-0.202	-0.202	0.000	0.000	0.000	0.000
148	A	178	PHE	0	-0.040	-0.030	22.076	0.113	0.113	0.000	0.000	0.000	0.000
149	A	179	LEU	0	0.005	-0.006	20.940	0.051	0.051	0.000	0.000	0.000	0.000
150	A	180	GLU	-1	-0.777	-0.882	15.927	-16.536	-16.536	0.000	0.000	0.000	0.000
151	A	181	LYS	1	0.964	0.996	19.037	11.307	11.307	0.000	0.000	0.000	0.000
152	A	182	LEU	0	0.010	0.016	21.758	0.278	0.278	0.000	0.000	0.000	0.000
153	A	183	ALA	0	-0.043	-0.014	17.075	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	184	LYS	1	0.889	0.934	15.128	16.015	16.015	0.000	0.000	0.000	0.000
155	A	185	GLU	-1	-0.852	-0.887	18.724	-12.951	-12.951	0.000	0.000	0.000	0.000
156	A	186	GLU	-1	-0.868	-0.947	19.678	-13.415	-13.415	0.000	0.000	0.000	0.000
157	A	187	LEU	0	-0.030	-0.011	23.567	0.412	0.412	0.000	0.000	0.000	0.000
158	A	188	PRO	0	-0.005	0.012	26.539	0.019	0.019	0.000	0.000	0.000	0.000
159	A	189	PHE	0	-0.003	-0.027	28.492	0.271	0.271	0.000	0.000	0.000	0.000
160	A	190	ASP	-1	-0.822	-0.899	29.549	-9.159	-9.159	0.000	0.000	0.000	0.000
161	A	191	LYS	1	0.898	0.934	22.634	12.109	12.109	0.000	0.000	0.000	0.000
162	A	192	PRO	0	0.012	-0.014	27.207	-0.334	-0.334	0.000	0.000	0.000	0.000
163	A	193	VAL	0	0.042	0.039	29.479	-0.154	-0.154	0.000	0.000	0.000	0.000
164	A	194	MET	0	0.000	0.016	25.131	-0.338	-0.338	0.000	0.000	0.000	0.000
165	A	195	LYS	1	0.802	0.878	21.665	12.723	12.723	0.000	0.000	0.000	0.000
166	A	196	ILE	0	-0.010	0.004	26.202	-0.247	-0.247	0.000	0.000	0.000	0.000
167	A	197	VAL	0	0.017	0.000	26.924	-0.136	-0.136	0.000	0.000	0.000	0.000
168	A	198	LYS	1	0.801	0.878	20.142	13.951	13.951	0.000	0.000	0.000	0.000
169	A	199	ARG	1	0.863	0.913	23.639	10.470	10.470	0.000	0.000	0.000	0.000
170	A	200	MET	0	-0.047	-0.001	25.744	0.073	0.073	0.000	0.000	0.000	0.000
171	A	201	MET	0	-0.055	-0.001	22.578	-0.102	-0.102	0.000	0.000	0.000	0.000
172	A	202	ILE	0	-0.019	0.008	21.634	-0.513	-0.513	0.000	0.000	0.000	0.000
173	A	203	GLN	0	-0.092	-0.038	20.994	0.607	0.607	0.000	0.000	0.000	0.000
174	A	204	GLU	-1	-0.891	-0.928	18.039	-16.140	-16.140	0.000	0.000	0.000	0.000
175	A	205	GLU	-1	-0.958	-0.982	18.590	-14.641	-14.641	0.000	0.000	0.000	0.000
176	A	206	GLY	0	0.021	0.023	17.060	0.610	0.610	0.000	0.000	0.000	0.000
177	A	207	ASP	-1	-0.931	-0.971	16.298	-17.114	-17.114	0.000	0.000	0.000	0.000
178	A	208	HIS	1	0.746	0.861	11.454	21.759	21.759	0.000	0.000	0.000	0.000
179	A	209	TYR	0	-0.066	-0.077	11.852	-2.450	-2.450	0.000	0.000	0.000	0.000
180	A	210	THR	0	0.037	0.032	13.785	1.160	1.160	0.000	0.000	0.000	0.000
181	A	211	LEU	0	-0.033	-0.009	15.713	-0.826	-0.826	0.000	0.000	0.000	0.000
182	A	212	TYR	0	0.012	-0.011	17.040	0.818	0.818	0.000	0.000	0.000	0.000
183	A	213	GLY	0	0.023	-0.008	19.404	-0.580	-0.580	0.000	0.000	0.000	0.000
184	A	214	LYS	1	0.765	0.896	22.004	11.273	11.273	0.000	0.000	0.000	0.000
185	A	215	THR	0	0.045	0.023	25.268	-0.165	-0.165	0.000	0.000	0.000	0.000
186	A	216	GLY	0	-0.021	-0.019	27.172	0.368	0.368	0.000	0.000	0.000	0.000
187	A	217	THR	0	0.058	0.019	29.671	-0.400	-0.400	0.000	0.000	0.000	0.000
188	A	218	ARG	1	0.820	0.900	32.377	8.840	8.840	0.000	0.000	0.000	0.000
189	A	219	LEU	0	-0.008	-0.024	34.849	0.038	0.038	0.000	0.000	0.000	0.000
190	A	220	THR	0	-0.004	0.012	37.424	0.089	0.089	0.000	0.000	0.000	0.000
191	A	221	ASP	-1	-0.786	-0.873	38.088	-8.256	-8.256	0.000	0.000	0.000	0.000
192	A	222	MET	0	-0.035	-0.011	33.974	-0.201	-0.201	0.000	0.000	0.000	0.000
193	A	223	GLY	0	0.060	0.051	33.318	-0.290	-0.290	0.000	0.000	0.000	0.000
194	A	224	LEU	0	-0.082	-0.048	30.756	0.036	0.036	0.000	0.000	0.000	0.000
195	A	225	GLY	0	0.000	0.021	28.924	0.197	0.197	0.000	0.000	0.000	0.000
196	A	226	TRP	0	-0.051	-0.046	25.559	-0.486	-0.486	0.000	0.000	0.000	0.000
197	A	227	PHE	0	0.003	-0.012	19.435	0.375	0.375	0.000	0.000	0.000	0.000
198	A	228	VAL	0	-0.003	0.008	21.326	-0.479	-0.479	0.000	0.000	0.000	0.000
199	A	229	GLY	0	0.022	-0.004	20.032	0.579	0.579	0.000	0.000	0.000	0.000
200	A	230	PHE	0	0.007	0.006	16.248	-0.311	-0.311	0.000	0.000	0.000	0.000
201	A	231	ILE	0	0.014	0.019	11.414	0.529	0.529	0.000	0.000	0.000	0.000
202	A	232	LYS	1	0.928	0.977	12.517	19.824	19.824	0.000	0.000	0.000	0.000
203	A	233	THR	0	0.052	0.003	7.503	0.726	0.726	0.000	0.000	0.000	0.000
204	A	234	GLU	-1	-0.840	-0.907	8.832	-23.448	-23.448	0.000	0.000	0.000	0.000
205	A	235	HIS	0	-0.057	-0.006	4.985	-0.708	-0.708	0.000	0.000	0.000	0.000
206	A	236	GLY	0	0.012	0.003	6.175	-1.697	-1.697	0.000	0.000	0.000	0.000
207	A	237	SER	0	-0.037	-0.011	8.675	0.793	0.793	0.000	0.000	0.000	0.000
208	A	238	TYR	0	0.003	-0.011	5.514	-1.028	-1.028	0.000	0.000	0.000	0.000
209	A	239	VAL	0	-0.008	0.002	12.231	1.101	1.101	0.000	0.000	0.000	0.000
210	A	240	PHE	0	0.022	0.001	14.932	-0.858	-0.858	0.000	0.000	0.000	0.000
211	A	241	VAL	0	-0.059	-0.020	17.064	0.980	0.980	0.000	0.000	0.000	0.000
212	A	242	THR	0	0.014	-0.002	19.557	-0.419	-0.419	0.000	0.000	0.000	0.000
213	A	243	ASN	0	-0.040	-0.025	21.731	0.543	0.543	0.000	0.000	0.000	0.000
214	A	244	VAL	0	0.027	0.018	24.717	-0.316	-0.316	0.000	0.000	0.000	0.000
215	A	245	ASP	-1	-0.853	-0.932	27.320	-10.156	-10.156	0.000	0.000	0.000	0.000
216	A	246	ASP	-1	-0.755	-0.850	28.506	-10.210	-10.210	0.000	0.000	0.000	0.000
217	A	247	SER	0	0.000	-0.032	29.685	-0.130	-0.130	0.000	0.000	0.000	0.000
218	A	248	GLY	0	0.033	-0.010	27.320	-0.398	-0.398	0.000	0.000	0.000	0.000
219	A	249	THR	0	-0.060	-0.028	26.036	-0.460	-0.460	0.000	0.000	0.000	0.000
220	A	250	LYS	1	0.962	1.009	24.450	11.589	11.589	0.000	0.000	0.000	0.000
221	A	251	ALA	0	0.028	0.021	23.462	-0.563	-0.563	0.000	0.000	0.000	0.000
222	A	252	LYS	1	0.904	0.953	21.621	12.688	12.688	0.000	0.000	0.000	0.000
223	A	253	ASN	0	-0.018	-0.017	20.401	-0.932	-0.932	0.000	0.000	0.000	0.000
224	A	254	ILE	0	0.038	0.032	19.323	-0.656	-0.656	0.000	0.000	0.000	0.000
225	A	255	THR	0	-0.032	-0.017	16.838	-0.947	-0.947	0.000	0.000	0.000	0.000
226	A	256	VAL	0	-0.024	-0.025	15.721	-1.271	-1.271	0.000	0.000	0.000	0.000
227	A	257	ASP	-1	-0.913	-0.944	15.443	-18.343	-18.343	0.000	0.000	0.000	0.000
228	A	258	ILE	0	0.017	0.011	12.812	-1.667	-1.667	0.000	0.000	0.000	0.000
229	A	259	LEU	0	-0.019	-0.027	11.307	-2.379	-2.379	0.000	0.000	0.000	0.000
230	A	260	LYS	1	0.955	1.005	10.629	15.663	15.663	0.000	0.000	0.000	0.000
231	A	261	LYS	1	0.790	0.897	10.265	17.873	17.873	0.000	0.000	0.000	0.000
232	A	262	TYR	0	-0.053	-0.056	7.484	-2.503	-2.503	0.000	0.000	0.000	0.000
233	A	263	GLY	0	-0.023	-0.004	6.253	-5.594	-5.594	0.000	0.000	0.000	0.000
234	A	264	LEU	0	-0.089	-0.045	6.267	-3.168	-3.168	0.000	0.000	0.000	0.000
235	A	265	ILE	0	-0.023	-0.016	8.937	1.418	1.418	0.000	0.000	0.000	0.000
236	A	266	THR	0	-0.076	-0.044	8.627	-0.853	-0.853	0.000	0.000	0.000	0.000
237	A	267	SER	-1	-0.775	-0.868	11.854	-19.405	-19.405	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:HIS)