FMO DATABASE

FMODB ID: 3K89L

Calculation Name: 1K1A-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1K1A

Chain ID: A

ChEMBL ID:

UniProt ID: P20749

Base Structure: X-ray

Registration Date: 2025-10-03

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	228
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2450987.276324
FMO2-HF: Nuclear repulsion	2364775.711526
FMO2-HF: Total energy	-86211.564799
FMO2-MP2: Total energy	-86461.790684

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:125:GLU)

Summations of interaction energy for fragment #1(A:125:GLU)

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.
-48.364	-47.635	15.789	-9.937	-6.58	-0.11

Interaction energy analysis for fragmet #1(A:125:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.184 / q_NPA : -0.110

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	127	GLY	0	0.011	0.014	3.838	-1.686	-0.599	-0.005	-0.412	-0.670	0.000
4	A	128	ASP	-1	-0.878	-0.913	1.723	-63.884	-64.310	15.795	-9.504	-5.864	-0.110
5	A	129	THR	0	-0.043	-0.028	4.360	1.159	1.227	-0.001	-0.021	-0.046	0.000
6	A	130	PRO	0	0.016	-0.001	6.195	2.605	2.605	0.000	0.000	0.000	0.000
7	A	131	LEU	0	0.020	0.010	9.150	1.456	1.456	0.000	0.000	0.000	0.000
8	A	132	HIS	0	0.023	-0.002	9.907	0.101	0.101	0.000	0.000	0.000	0.000
9	A	133	ILE	0	0.001	0.008	10.786	0.804	0.804	0.000	0.000	0.000	0.000
10	A	134	ALA	0	-0.014	-0.009	13.128	0.683	0.683	0.000	0.000	0.000	0.000
11	A	135	VAL	0	-0.018	-0.008	15.071	0.543	0.543	0.000	0.000	0.000	0.000
12	A	136	VAL	0	0.009	0.005	16.256	0.358	0.358	0.000	0.000	0.000	0.000
13	A	137	GLN	0	-0.063	-0.034	15.664	0.237	0.237	0.000	0.000	0.000	0.000
14	A	138	GLY	0	0.032	0.024	18.967	0.200	0.200	0.000	0.000	0.000	0.000
15	A	139	ASN	0	-0.016	-0.008	18.009	0.310	0.310	0.000	0.000	0.000	0.000
16	A	140	LEU	0	0.056	0.022	18.951	-0.228	-0.228	0.000	0.000	0.000	0.000
17	A	141	PRO	0	0.012	0.000	20.368	-0.080	-0.080	0.000	0.000	0.000	0.000
18	A	142	ALA	0	-0.023	-0.008	15.759	-0.116	-0.116	0.000	0.000	0.000	0.000
19	A	143	VAL	0	0.032	0.006	15.700	-0.414	-0.414	0.000	0.000	0.000	0.000
20	A	144	HIS	0	0.032	0.033	16.386	-0.255	-0.255	0.000	0.000	0.000	0.000
21	A	145	ARG	1	0.941	0.978	13.873	3.930	3.930	0.000	0.000	0.000	0.000
22	A	146	LEU	0	-0.027	-0.015	10.399	-0.157	-0.157	0.000	0.000	0.000	0.000
23	A	147	VAL	0	0.029	0.017	13.209	-0.259	-0.259	0.000	0.000	0.000	0.000
24	A	148	ASN	0	-0.009	-0.006	15.537	0.178	0.178	0.000	0.000	0.000	0.000
25	A	149	LEU	0	0.001	-0.009	11.509	0.090	0.090	0.000	0.000	0.000	0.000
26	A	150	PHE	0	-0.069	-0.038	7.929	-0.682	-0.682	0.000	0.000	0.000	0.000
27	A	151	GLN	0	0.021	0.018	12.571	0.367	0.367	0.000	0.000	0.000	0.000
28	A	152	GLN	0	-0.053	-0.031	15.512	0.209	0.209	0.000	0.000	0.000	0.000
29	A	153	GLY	0	-0.029	-0.005	12.312	0.274	0.274	0.000	0.000	0.000	0.000
30	A	154	GLY	0	-0.018	-0.004	12.952	0.191	0.191	0.000	0.000	0.000	0.000
31	A	155	ARG	1	0.861	0.938	5.601	9.676	9.676	0.000	0.000	0.000	0.000
32	A	156	GLU	-1	-0.862	-0.930	12.207	-1.756	-1.756	0.000	0.000	0.000	0.000
33	A	157	LEU	0	0.011	-0.010	11.967	-0.864	-0.864	0.000	0.000	0.000	0.000
34	A	158	ASP	-1	-0.838	-0.907	13.878	-2.455	-2.455	0.000	0.000	0.000	0.000
35	A	159	ILE	0	-0.054	-0.022	8.521	0.043	0.043	0.000	0.000	0.000	0.000
36	A	160	TYR	0	-0.046	-0.057	11.128	-0.215	-0.215	0.000	0.000	0.000	0.000
37	A	161	ASN	0	0.032	0.022	9.655	-0.555	-0.555	0.000	0.000	0.000	0.000
38	A	162	ASN	0	0.046	0.000	10.006	-0.121	-0.121	0.000	0.000	0.000	0.000
39	A	163	LEU	0	-0.059	-0.019	12.690	0.612	0.612	0.000	0.000	0.000	0.000
40	A	164	ARG	1	0.881	0.951	14.572	1.279	1.279	0.000	0.000	0.000	0.000
41	A	165	GLN	0	0.073	0.037	14.729	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	166	THR	0	0.055	0.025	13.686	-0.577	-0.577	0.000	0.000	0.000	0.000
43	A	167	PRO	0	0.017	-0.003	12.432	0.192	0.192	0.000	0.000	0.000	0.000
44	A	168	LEU	0	0.054	0.031	15.150	0.211	0.211	0.000	0.000	0.000	0.000
45	A	169	HIS	0	-0.012	-0.011	18.035	-0.064	-0.064	0.000	0.000	0.000	0.000
46	A	170	LEU	0	0.010	0.013	14.689	0.105	0.105	0.000	0.000	0.000	0.000
47	A	171	ALA	0	0.003	0.017	18.685	0.127	0.127	0.000	0.000	0.000	0.000
48	A	172	VAL	0	-0.033	-0.012	20.698	0.169	0.169	0.000	0.000	0.000	0.000
49	A	173	ILE	0	-0.010	0.005	20.210	0.082	0.082	0.000	0.000	0.000	0.000
50	A	174	THR	0	-0.043	-0.036	20.483	0.053	0.053	0.000	0.000	0.000	0.000
51	A	175	THR	0	-0.057	-0.037	23.132	0.114	0.114	0.000	0.000	0.000	0.000
52	A	176	LEU	0	0.018	0.012	21.145	0.070	0.070	0.000	0.000	0.000	0.000
53	A	177	PRO	0	0.030	0.007	24.339	-0.073	-0.073	0.000	0.000	0.000	0.000
54	A	178	SER	0	0.012	-0.014	25.761	0.023	0.023	0.000	0.000	0.000	0.000
55	A	179	VAL	0	0.002	0.006	19.579	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	180	VAL	0	0.007	0.008	21.569	-0.093	-0.093	0.000	0.000	0.000	0.000
57	A	181	ARG	1	0.859	0.932	23.361	1.070	1.070	0.000	0.000	0.000	0.000
58	A	182	LEU	0	-0.042	0.004	19.461	0.025	0.025	0.000	0.000	0.000	0.000
59	A	183	LEU	0	0.015	-0.003	16.624	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	184	VAL	0	0.010	0.017	20.118	0.006	0.006	0.000	0.000	0.000	0.000
61	A	185	THR	0	-0.067	-0.047	22.842	0.063	0.063	0.000	0.000	0.000	0.000
62	A	186	ALA	0	-0.054	-0.019	19.265	0.063	0.063	0.000	0.000	0.000	0.000
63	A	187	GLY	0	0.025	0.005	19.853	-0.068	-0.068	0.000	0.000	0.000	0.000
64	A	188	ALA	0	-0.054	-0.012	17.927	0.011	0.011	0.000	0.000	0.000	0.000
65	A	189	SER	0	0.038	-0.002	19.303	0.203	0.203	0.000	0.000	0.000	0.000
66	A	190	PRO	0	-0.006	-0.023	21.400	-0.073	-0.073	0.000	0.000	0.000	0.000
67	A	191	MET	0	0.007	0.027	23.955	0.012	0.012	0.000	0.000	0.000	0.000
68	A	192	ALA	0	0.020	0.027	18.716	0.076	0.076	0.000	0.000	0.000	0.000
69	A	193	LEU	0	-0.008	0.012	20.728	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	194	ASP	-1	-0.758	-0.880	19.295	-1.422	-1.422	0.000	0.000	0.000	0.000
71	A	195	ARG	1	0.875	0.941	18.905	1.182	1.182	0.000	0.000	0.000	0.000
72	A	196	HIS	0	0.000	-0.013	20.843	0.210	0.210	0.000	0.000	0.000	0.000
73	A	197	GLY	0	0.041	0.022	23.459	0.105	0.105	0.000	0.000	0.000	0.000
74	A	198	GLN	0	-0.027	-0.024	24.077	0.129	0.129	0.000	0.000	0.000	0.000
75	A	199	THR	0	0.035	-0.008	23.444	-0.116	-0.116	0.000	0.000	0.000	0.000
76	A	200	ALA	0	0.027	-0.001	22.836	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	201	ALA	0	0.054	0.018	24.356	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	202	HIS	0	0.000	0.026	27.182	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	203	LEU	0	0.010	0.019	21.888	0.004	0.004	0.000	0.000	0.000	0.000
80	A	204	ALA	0	0.008	-0.005	26.385	0.000	0.000	0.000	0.000	0.000	0.000
81	A	205	CYS	0	-0.069	-0.017	28.417	0.057	0.057	0.000	0.000	0.000	0.000
82	A	206	GLU	-1	-0.844	-0.922	27.098	-1.014	-1.014	0.000	0.000	0.000	0.000
83	A	207	HIS	0	-0.072	-0.040	25.393	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	208	ARG	1	0.862	0.945	29.728	0.728	0.728	0.000	0.000	0.000	0.000
85	A	209	SER	0	0.058	0.027	28.971	0.028	0.028	0.000	0.000	0.000	0.000
86	A	210	PRO	0	0.064	0.013	31.338	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	211	THR	0	-0.028	-0.002	31.201	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	212	CYS	0	-0.027	0.009	26.137	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	213	LEU	0	0.045	0.028	28.414	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	214	ARG	1	0.959	0.981	30.614	0.743	0.743	0.000	0.000	0.000	0.000
91	A	215	ALA	0	-0.043	-0.016	27.521	0.014	0.014	0.000	0.000	0.000	0.000
92	A	216	LEU	0	0.014	0.018	24.504	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	217	LEU	0	0.008	-0.004	28.079	0.023	0.023	0.000	0.000	0.000	0.000
94	A	218	ASP	-1	-0.821	-0.891	31.530	-0.764	-0.764	0.000	0.000	0.000	0.000
95	A	219	SER	0	-0.072	-0.058	27.307	0.017	0.017	0.000	0.000	0.000	0.000
96	A	220	ALA	0	0.019	0.020	27.378	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	221	ALA	0	0.008	0.024	27.873	0.065	0.065	0.000	0.000	0.000	0.000
98	A	222	PRO	0	0.025	-0.001	29.749	0.008	0.008	0.000	0.000	0.000	0.000
99	A	223	GLY	0	0.016	0.013	31.986	0.013	0.013	0.000	0.000	0.000	0.000
100	A	224	THR	0	-0.072	-0.046	26.612	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	225	LEU	0	-0.039	-0.030	27.323	-0.071	-0.071	0.000	0.000	0.000	0.000
102	A	226	ASP	-1	-0.851	-0.937	29.402	-0.481	-0.481	0.000	0.000	0.000	0.000
103	A	227	LEU	0	-0.021	-0.022	30.878	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	228	GLU	-1	-0.827	-0.917	33.323	-0.473	-0.473	0.000	0.000	0.000	0.000
105	A	229	ALA	0	-0.002	0.003	28.996	0.031	0.031	0.000	0.000	0.000	0.000
106	A	230	ARG	1	0.785	0.889	30.827	0.415	0.415	0.000	0.000	0.000	0.000
107	A	231	ASN	0	0.022	0.024	28.118	0.051	0.051	0.000	0.000	0.000	0.000
108	A	232	TYR	0	-0.025	-0.030	23.263	0.051	0.051	0.000	0.000	0.000	0.000
109	A	233	ASP	-1	-0.885	-0.912	29.268	-0.452	-0.452	0.000	0.000	0.000	0.000
110	A	234	GLY	0	-0.007	-0.020	32.089	0.043	0.043	0.000	0.000	0.000	0.000
111	A	235	LEU	0	-0.046	-0.020	32.915	0.022	0.022	0.000	0.000	0.000	0.000
112	A	236	THR	0	0.105	0.041	32.498	-0.050	-0.050	0.000	0.000	0.000	0.000
113	A	237	ALA	0	0.035	0.005	31.415	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	238	LEU	0	0.064	0.028	32.929	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	239	HIS	0	-0.007	0.004	35.908	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	240	VAL	0	-0.019	-0.002	31.158	0.008	0.008	0.000	0.000	0.000	0.000
117	A	241	ALA	0	0.019	0.012	34.478	0.001	0.001	0.000	0.000	0.000	0.000
118	A	242	VAL	0	0.012	0.003	35.985	0.005	0.005	0.000	0.000	0.000	0.000
119	A	243	ASN	0	0.001	0.002	36.885	0.038	0.038	0.000	0.000	0.000	0.000
120	A	244	THR	0	-0.079	-0.039	33.858	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	245	GLU	-1	-0.849	-0.916	37.162	-0.483	-0.483	0.000	0.000	0.000	0.000
122	A	246	CYS	0	-0.088	-0.013	36.857	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	247	GLN	0	0.074	0.020	38.911	0.011	0.011	0.000	0.000	0.000	0.000
124	A	248	GLU	-1	-0.840	-0.925	38.357	-0.604	-0.604	0.000	0.000	0.000	0.000
125	A	249	THR	0	-0.065	-0.054	33.998	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	250	VAL	0	-0.004	-0.003	36.680	0.003	0.003	0.000	0.000	0.000	0.000
127	A	251	GLN	0	-0.026	-0.021	39.373	0.020	0.020	0.000	0.000	0.000	0.000
128	A	252	LEU	0	-0.033	-0.011	34.531	0.005	0.005	0.000	0.000	0.000	0.000
129	A	253	LEU	0	0.002	-0.012	33.529	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	254	LEU	0	-0.001	0.015	37.275	0.017	0.017	0.000	0.000	0.000	0.000
131	A	255	GLU	-1	-0.917	-0.955	40.201	-0.538	-0.538	0.000	0.000	0.000	0.000
132	A	256	ARG	1	0.731	0.847	34.957	0.697	0.697	0.000	0.000	0.000	0.000
133	A	257	GLY	0	0.007	0.014	37.530	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	258	ALA	0	-0.032	-0.013	36.934	0.010	0.010	0.000	0.000	0.000	0.000
135	A	259	ASP	-1	-0.879	-0.945	38.548	-0.333	-0.333	0.000	0.000	0.000	0.000
136	A	260	ILE	0	-0.024	-0.017	40.688	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	261	ASP	-1	-0.864	-0.941	43.248	-0.304	-0.304	0.000	0.000	0.000	0.000
138	A	262	ALA	0	-0.022	0.004	39.442	0.018	0.018	0.000	0.000	0.000	0.000
139	A	263	VAL	0	-0.007	-0.010	41.069	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	264	ASP	-1	-0.784	-0.855	37.388	-0.360	-0.360	0.000	0.000	0.000	0.000
141	A	265	ILE	0	0.009	0.001	35.806	0.021	0.021	0.000	0.000	0.000	0.000
142	A	266	LYS	1	0.828	0.916	33.715	0.407	0.407	0.000	0.000	0.000	0.000
143	A	267	SER	0	-0.093	-0.072	38.886	0.019	0.019	0.000	0.000	0.000	0.000
144	A	268	GLY	0	0.032	0.025	41.786	0.013	0.013	0.000	0.000	0.000	0.000
145	A	269	ARG	1	0.811	0.886	41.512	0.339	0.339	0.000	0.000	0.000	0.000
146	A	270	SER	0	0.122	0.067	42.287	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	271	PRO	0	0.020	-0.001	40.333	0.004	0.004	0.000	0.000	0.000	0.000
148	A	272	LEU	0	0.038	0.028	42.649	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	273	ILE	0	-0.015	-0.015	46.035	0.007	0.007	0.000	0.000	0.000	0.000
150	A	274	HIS	0	-0.020	-0.012	40.003	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	275	ALA	0	0.028	0.022	43.913	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	276	VAL	0	-0.039	-0.028	45.329	0.004	0.004	0.000	0.000	0.000	0.000
153	A	277	GLU	-1	-0.862	-0.920	45.951	-0.283	-0.283	0.000	0.000	0.000	0.000
154	A	278	ASN	0	0.003	-0.008	41.360	0.021	0.021	0.000	0.000	0.000	0.000
155	A	279	ASN	0	-0.081	-0.046	45.510	0.006	0.006	0.000	0.000	0.000	0.000
156	A	280	SER	0	0.010	-0.007	44.862	0.003	0.003	0.000	0.000	0.000	0.000
157	A	281	LEU	0	-0.027	-0.023	47.381	0.003	0.003	0.000	0.000	0.000	0.000
158	A	282	SER	0	0.040	0.020	46.494	0.014	0.014	0.000	0.000	0.000	0.000
159	A	283	MET	0	0.010	0.036	42.572	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	284	VAL	0	-0.012	-0.011	45.809	0.007	0.007	0.000	0.000	0.000	0.000
161	A	285	GLN	0	-0.026	-0.023	48.894	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	286	LEU	0	0.020	0.022	43.276	0.008	0.008	0.000	0.000	0.000	0.000
163	A	287	LEU	0	0.023	0.011	42.883	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	288	LEU	0	-0.015	-0.012	46.867	0.009	0.009	0.000	0.000	0.000	0.000
165	A	289	GLN	0	-0.066	-0.023	49.193	0.017	0.017	0.000	0.000	0.000	0.000
166	A	290	HIS	0	-0.069	-0.043	45.728	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	291	GLY	0	0.000	0.003	47.850	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	292	ALA	0	-0.010	0.003	47.158	0.009	0.009	0.000	0.000	0.000	0.000
169	A	293	ASN	0	0.010	-0.010	48.693	0.019	0.019	0.000	0.000	0.000	0.000
170	A	294	VAL	0	-0.016	-0.020	50.741	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	295	ASN	0	-0.055	-0.022	52.997	0.006	0.006	0.000	0.000	0.000	0.000
172	A	296	ALA	0	0.003	0.021	48.664	0.011	0.011	0.000	0.000	0.000	0.000
173	A	297	GLN	0	-0.084	-0.071	50.364	0.002	0.002	0.000	0.000	0.000	0.000
174	A	298	MET	0	0.015	0.022	47.519	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	299	TYR	0	0.003	-0.016	41.726	0.018	0.018	0.000	0.000	0.000	0.000
176	A	300	SER	0	-0.006	0.002	48.535	0.012	0.012	0.000	0.000	0.000	0.000
177	A	301	GLY	0	0.071	0.031	51.660	0.010	0.010	0.000	0.000	0.000	0.000
178	A	302	SER	0	-0.039	-0.013	52.196	0.004	0.004	0.000	0.000	0.000	0.000
179	A	303	SER	0	0.062	0.015	51.685	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	304	ALA	0	0.067	0.031	50.736	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	305	LEU	0	0.027	0.007	52.020	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	306	HIS	0	-0.011	0.009	54.565	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	307	SER	0	0.002	0.003	50.200	0.009	0.009	0.000	0.000	0.000	0.000
184	A	308	ALA	0	0.005	0.005	53.192	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	309	SER	0	-0.048	-0.044	54.814	0.002	0.002	0.000	0.000	0.000	0.000
186	A	310	GLY	0	0.055	0.024	57.011	0.004	0.004	0.000	0.000	0.000	0.000
187	A	311	ARG	1	0.846	0.923	48.425	0.292	0.292	0.000	0.000	0.000	0.000
188	A	312	GLY	0	0.000	0.007	55.999	0.000	0.000	0.000	0.000	0.000	0.000
189	A	313	LEU	0	-0.011	0.007	51.973	0.000	0.000	0.000	0.000	0.000	0.000
190	A	314	LEU	0	0.010	-0.010	56.363	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	315	PRO	0	-0.016	-0.014	55.491	0.004	0.004	0.000	0.000	0.000	0.000
192	A	316	LEU	0	0.069	0.061	50.591	0.000	0.000	0.000	0.000	0.000	0.000
193	A	317	VAL	0	0.015	0.004	55.033	0.003	0.003	0.000	0.000	0.000	0.000
194	A	318	ARG	1	0.932	0.963	58.035	0.232	0.232	0.000	0.000	0.000	0.000
195	A	319	THR	0	-0.006	-0.005	53.757	0.003	0.003	0.000	0.000	0.000	0.000
196	A	320	LEU	0	0.019	0.019	52.446	0.000	0.000	0.000	0.000	0.000	0.000
197	A	321	VAL	0	0.033	0.011	56.374	0.003	0.003	0.000	0.000	0.000	0.000
198	A	322	ARG	1	0.898	0.941	59.643	0.233	0.233	0.000	0.000	0.000	0.000
199	A	323	SER	0	0.000	0.000	55.602	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	324	GLY	0	0.010	0.017	57.311	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	325	ALA	0	-0.045	-0.021	56.844	0.004	0.004	0.000	0.000	0.000	0.000
202	A	326	ASP	-1	-0.794	-0.876	58.320	-0.159	-0.159	0.000	0.000	0.000	0.000
203	A	327	SER	0	-0.024	-0.029	60.018	0.001	0.001	0.000	0.000	0.000	0.000
204	A	328	SER	0	-0.093	-0.077	62.375	0.008	0.008	0.000	0.000	0.000	0.000
205	A	329	LEU	0	0.043	0.028	55.885	0.008	0.008	0.000	0.000	0.000	0.000
206	A	330	LYS	1	0.879	0.923	59.952	0.118	0.118	0.000	0.000	0.000	0.000
207	A	331	ASN	0	0.007	0.017	55.595	0.006	0.006	0.000	0.000	0.000	0.000
208	A	332	CYS	0	0.006	-0.012	54.941	0.006	0.006	0.000	0.000	0.000	0.000
209	A	333	HIS	0	-0.099	-0.048	57.033	0.014	0.014	0.000	0.000	0.000	0.000
210	A	334	ASN	0	-0.033	-0.017	59.389	0.004	0.004	0.000	0.000	0.000	0.000
211	A	335	ASP	-1	-0.809	-0.894	59.579	-0.136	-0.136	0.000	0.000	0.000	0.000
212	A	336	THR	0	0.019	0.005	60.102	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	337	PRO	0	-0.008	-0.004	58.278	0.001	0.001	0.000	0.000	0.000	0.000
214	A	338	LEU	0	0.042	0.022	60.531	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	339	MET	0	-0.117	-0.017	63.274	0.002	0.002	0.000	0.000	0.000	0.000
216	A	340	VAL	0	0.024	0.015	58.289	0.002	0.002	0.000	0.000	0.000	0.000
217	A	341	ALA	0	-0.009	0.010	60.917	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	342	ARG	1	0.886	0.950	56.903	0.213	0.213	0.000	0.000	0.000	0.000
219	A	343	SER	0	-0.007	-0.017	62.197	0.004	0.004	0.000	0.000	0.000	0.000
220	A	344	ARG	1	0.978	0.977	65.235	0.144	0.144	0.000	0.000	0.000	0.000
221	A	345	ARG	1	1.005	1.009	64.937	0.191	0.191	0.000	0.000	0.000	0.000
222	A	346	VAL	0	-0.026	-0.010	61.369	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	347	ILE	0	-0.007	-0.007	64.061	0.000	0.000	0.000	0.000	0.000	0.000
224	A	348	ASP	-1	-0.896	-0.950	66.971	-0.161	-0.161	0.000	0.000	0.000	0.000
225	A	349	ILE	0	-0.070	-0.037	61.950	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	350	LEU	0	-0.032	-0.017	61.051	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	351	ARG	1	0.860	0.935	64.872	0.144	0.144	0.000	0.000	0.000	0.000
228	A	352	GLY	-1	-0.918	-0.929	68.193	-0.163	-0.163	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:125:GLU)