FMO DATABASE

FMODB ID: 9QLY2

Calculation Name: 7QO6-5-Other547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-triphosphate | adenosine-5'-diphosphate | amino-acetaldehyde | magnesium ion

Ligand 3-letter code: ATP | ADP | GLZ | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7QO6

Chain ID: 5

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2398476.146415
FMO2-HF: Nuclear repulsion	2316585.862743
FMO2-HF: Total energy	-81890.283671
FMO2-MP2: Total energy	-82128.921415

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:76:THR)

Summations of interaction energy for fragment #1(A:76:THR)

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.
-157.688	-142.523	21.882	-17.717	-19.331	-0.171

Interaction energy analysis for fragmet #1(A:76:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.741 / q_NPA : 0.856

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	78	THR	0	-0.019	0.000	3.822	5.596	7.306	-0.026	-0.703	-0.981	-0.002
17	A	92	ASP	-1	-0.757	-0.872	2.855	-80.063	-76.331	0.610	-2.390	-1.953	-0.023
19	A	94	ARG	1	0.813	0.902	4.386	47.877	47.992	-0.001	-0.009	-0.105	0.000
20	A	95	ALA	0	0.002	-0.004	3.910	-6.614	-6.012	0.005	-0.138	-0.469	0.000
21	A	96	THR	0	-0.083	-0.041	4.424	3.166	3.290	-0.001	-0.009	-0.114	0.000
33	A	108	LYS	1	0.855	0.933	2.296	51.000	51.995	1.081	-0.567	-1.509	0.001
46	A	121	ALA	0	-0.023	-0.014	3.302	-6.919	-6.395	0.043	-0.143	-0.424	0.000
47	A	122	GLY	0	0.018	0.015	3.475	4.164	4.292	0.003	-0.029	-0.103	0.000
48	A	123	GLY	0	0.019	-0.001	4.958	-2.123	-2.057	-0.001	-0.001	-0.064	0.000
130	A	205	GLY	0	0.014	-0.005	3.109	-5.569	-5.211	0.106	-0.175	-0.289	0.000
131	A	206	SER	0	-0.104	-0.088	2.049	-2.533	-0.104	2.802	-2.187	-3.044	-0.023
132	A	207	GLY	0	0.062	0.036	3.748	8.452	8.696	-0.001	-0.050	-0.193	0.000
133	A	208	GLN	0	-0.056	-0.030	5.278	8.258	8.338	-0.001	-0.002	-0.078	0.000
168	A	243	ASP	-1	-0.732	-0.833	2.623	-100.446	-95.935	0.679	-3.095	-2.094	-0.035
169	A	244	ALA	0	0.050	0.025	5.163	-2.243	-2.201	-0.001	0.000	-0.040	0.000
170	A	245	TYR	0	-0.013	-0.007	2.251	6.133	7.223	1.491	-1.140	-1.441	-0.004
171	A	246	SER	0	-0.013	0.011	1.805	-47.836	-48.955	14.869	-7.599	-6.151	-0.085
172	A	247	GLY	0	0.049	0.029	2.795	13.723	13.257	0.225	0.520	-0.279	0.000
4	A	79	LEU	0	-0.003	-0.004	6.062	0.046	0.046	0.000	0.000	0.000	0.000
5	A	80	ALA	0	0.012	0.007	9.591	0.911	0.911	0.000	0.000	0.000	0.000
6	A	81	PHE	0	0.031	0.008	12.934	0.021	0.021	0.000	0.000	0.000	0.000
7	A	82	ARG	1	0.763	0.864	16.470	13.787	13.787	0.000	0.000	0.000	0.000
8	A	83	PHE	0	0.052	0.012	20.017	-0.065	-0.065	0.000	0.000	0.000	0.000
9	A	84	GLN	0	0.000	-0.015	23.131	0.060	0.060	0.000	0.000	0.000	0.000
10	A	85	GLY	0	-0.020	0.006	25.010	0.348	0.348	0.000	0.000	0.000	0.000
11	A	86	GLY	0	-0.009	-0.007	23.100	0.152	0.152	0.000	0.000	0.000	0.000
12	A	87	ILE	0	-0.070	-0.041	16.588	-0.216	-0.216	0.000	0.000	0.000	0.000
13	A	88	ILE	0	-0.022	0.022	15.210	0.120	0.120	0.000	0.000	0.000	0.000
14	A	89	VAL	0	0.012	-0.005	11.523	-0.807	-0.807	0.000	0.000	0.000	0.000
15	A	90	ALA	0	-0.002	0.002	11.300	0.710	0.710	0.000	0.000	0.000	0.000
16	A	91	VAL	0	-0.007	-0.010	6.505	-2.405	-2.405	0.000	0.000	0.000	0.000
18	A	93	SER	0	0.005	-0.018	5.912	2.018	2.018	0.000	0.000	0.000	0.000
22	A	97	ALA	0	0.043	0.021	6.306	-0.516	-0.516	0.000	0.000	0.000	0.000
23	A	98	GLY	0	0.009	0.003	8.993	1.330	1.330	0.000	0.000	0.000	0.000
24	A	99	ASN	0	-0.010	-0.005	9.747	-3.087	-3.087	0.000	0.000	0.000	0.000
25	A	100	TRP	0	0.052	0.033	10.688	-0.191	-0.191	0.000	0.000	0.000	0.000
26	A	101	VAL	0	-0.003	-0.009	7.835	-2.212	-2.212	0.000	0.000	0.000	0.000
27	A	102	ALA	0	0.035	0.027	9.039	2.065	2.065	0.000	0.000	0.000	0.000
28	A	103	SER	0	-0.023	-0.025	8.957	2.683	2.683	0.000	0.000	0.000	0.000
29	A	104	GLN	0	-0.006	-0.008	8.430	-4.640	-4.640	0.000	0.000	0.000	0.000
30	A	105	THR	0	0.044	0.027	10.105	0.333	0.333	0.000	0.000	0.000	0.000
31	A	106	VAL	0	-0.031	-0.003	7.079	1.556	1.556	0.000	0.000	0.000	0.000
32	A	107	LYS	1	0.932	0.957	7.992	16.694	16.694	0.000	0.000	0.000	0.000
34	A	109	VAL	0	0.016	0.033	7.285	-0.048	-0.048	0.000	0.000	0.000	0.000
35	A	110	ILE	0	0.021	0.006	9.782	0.979	0.979	0.000	0.000	0.000	0.000
36	A	111	GLU	-1	-0.928	-0.970	12.855	-13.461	-13.461	0.000	0.000	0.000	0.000
37	A	112	ILE	0	-0.026	-0.009	15.131	0.362	0.362	0.000	0.000	0.000	0.000
38	A	113	ASN	0	0.019	-0.017	18.249	0.985	0.985	0.000	0.000	0.000	0.000
39	A	114	PRO	0	0.054	0.036	20.262	-0.521	-0.521	0.000	0.000	0.000	0.000
40	A	115	PHE	0	-0.015	-0.001	22.306	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	116	LEU	0	-0.051	-0.034	18.807	0.014	0.014	0.000	0.000	0.000	0.000
42	A	117	LEU	0	0.004	0.008	13.982	-0.137	-0.137	0.000	0.000	0.000	0.000
43	A	118	GLY	0	0.045	0.034	12.720	0.286	0.286	0.000	0.000	0.000	0.000
44	A	119	THR	0	-0.057	-0.064	7.789	-0.390	-0.390	0.000	0.000	0.000	0.000
45	A	120	MET	0	0.006	0.012	5.766	0.472	0.472	0.000	0.000	0.000	0.000
49	A	124	ALA	0	0.025	0.000	6.452	1.269	1.269	0.000	0.000	0.000	0.000
50	A	125	ALA	0	0.014	0.001	7.706	1.274	1.274	0.000	0.000	0.000	0.000
51	A	126	ASP	-1	-0.850	-0.933	10.813	-19.504	-19.504	0.000	0.000	0.000	0.000
52	A	127	CYS	0	-0.035	-0.016	8.515	0.872	0.872	0.000	0.000	0.000	0.000
53	A	128	GLN	0	0.035	0.020	10.686	2.082	2.082	0.000	0.000	0.000	0.000
54	A	129	PHE	0	-0.019	0.012	12.422	1.292	1.292	0.000	0.000	0.000	0.000
55	A	130	TRP	0	0.048	0.010	14.728	1.298	1.298	0.000	0.000	0.000	0.000
56	A	131	GLU	-1	-0.811	-0.893	11.451	-20.580	-20.580	0.000	0.000	0.000	0.000
57	A	132	THR	0	0.005	-0.008	15.686	0.779	0.779	0.000	0.000	0.000	0.000
58	A	133	TRP	0	-0.018	-0.011	17.972	0.742	0.742	0.000	0.000	0.000	0.000
59	A	134	LEU	0	-0.015	-0.012	17.783	0.672	0.672	0.000	0.000	0.000	0.000
60	A	135	GLY	0	0.070	0.037	19.493	0.495	0.495	0.000	0.000	0.000	0.000
61	A	136	SER	0	-0.069	-0.029	21.044	0.701	0.701	0.000	0.000	0.000	0.000
62	A	137	GLN	0	-0.020	-0.016	23.511	0.705	0.705	0.000	0.000	0.000	0.000
63	A	138	CYS	0	-0.042	-0.002	22.800	0.436	0.436	0.000	0.000	0.000	0.000
64	A	139	ARG	1	0.958	0.982	24.730	10.205	10.205	0.000	0.000	0.000	0.000
65	A	140	LEU	0	-0.007	-0.018	27.049	0.454	0.454	0.000	0.000	0.000	0.000
66	A	141	HIS	0	0.009	0.003	27.899	0.225	0.225	0.000	0.000	0.000	0.000
67	A	142	GLU	-1	-0.870	-0.948	28.866	-9.291	-9.291	0.000	0.000	0.000	0.000
68	A	143	LEU	0	-0.056	-0.024	30.612	0.334	0.334	0.000	0.000	0.000	0.000
69	A	144	ARG	1	0.880	0.969	32.726	9.110	9.110	0.000	0.000	0.000	0.000
70	A	145	GLU	-1	-0.892	-0.958	32.914	-8.248	-8.248	0.000	0.000	0.000	0.000
71	A	146	LYS	1	0.784	0.889	34.496	8.244	8.244	0.000	0.000	0.000	0.000
72	A	147	GLU	-1	-0.841	-0.896	31.875	-8.836	-8.836	0.000	0.000	0.000	0.000
73	A	148	ARG	1	0.888	0.968	24.978	11.069	11.069	0.000	0.000	0.000	0.000
74	A	149	ILE	0	-0.029	-0.016	24.181	-0.082	-0.082	0.000	0.000	0.000	0.000
75	A	150	SER	0	0.027	0.016	25.467	-0.301	-0.301	0.000	0.000	0.000	0.000
76	A	151	VAL	0	0.006	0.003	19.707	-0.166	-0.166	0.000	0.000	0.000	0.000
77	A	152	ALA	0	0.008	0.013	21.417	-0.398	-0.398	0.000	0.000	0.000	0.000
78	A	153	ALA	0	-0.023	-0.008	23.560	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	154	ALA	0	0.046	0.011	20.827	-0.078	-0.078	0.000	0.000	0.000	0.000
80	A	155	SER	0	0.044	0.000	18.730	-0.195	-0.195	0.000	0.000	0.000	0.000
81	A	156	LYS	1	0.881	0.953	19.719	10.882	10.882	0.000	0.000	0.000	0.000
82	A	157	ILE	0	-0.018	-0.006	22.099	0.130	0.130	0.000	0.000	0.000	0.000
83	A	158	LEU	0	0.041	0.024	14.472	0.129	0.129	0.000	0.000	0.000	0.000
84	A	159	SER	0	0.049	0.017	18.386	-0.106	-0.106	0.000	0.000	0.000	0.000
85	A	160	ASN	0	-0.043	-0.028	19.359	-0.162	-0.162	0.000	0.000	0.000	0.000
86	A	161	LEU	0	-0.018	0.008	18.817	0.194	0.194	0.000	0.000	0.000	0.000
87	A	162	VAL	0	0.027	0.015	15.298	0.057	0.057	0.000	0.000	0.000	0.000
88	A	163	TYR	0	-0.014	-0.007	18.123	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	164	GLN	0	-0.068	-0.032	20.641	0.642	0.642	0.000	0.000	0.000	0.000
90	A	165	TYR	0	0.003	-0.001	18.161	0.422	0.422	0.000	0.000	0.000	0.000
91	A	166	LYS	1	0.826	0.926	18.794	13.970	13.970	0.000	0.000	0.000	0.000
92	A	167	GLY	0	-0.013	-0.009	19.489	0.589	0.589	0.000	0.000	0.000	0.000
93	A	168	ALA	0	-0.044	-0.018	20.427	0.424	0.424	0.000	0.000	0.000	0.000
94	A	169	GLY	0	-0.041	-0.008	17.255	0.040	0.040	0.000	0.000	0.000	0.000
95	A	170	LEU	0	0.001	0.015	13.770	-0.411	-0.411	0.000	0.000	0.000	0.000
96	A	171	SER	0	-0.033	-0.014	8.993	-1.200	-1.200	0.000	0.000	0.000	0.000
97	A	172	MET	0	0.022	-0.020	9.929	0.419	0.419	0.000	0.000	0.000	0.000
98	A	173	GLY	0	0.019	0.013	7.807	0.149	0.149	0.000	0.000	0.000	0.000
99	A	174	THR	0	-0.026	-0.016	7.411	-2.159	-2.159	0.000	0.000	0.000	0.000
100	A	175	MET	0	0.006	0.015	8.409	1.449	1.449	0.000	0.000	0.000	0.000
101	A	176	ILE	0	-0.006	0.028	12.134	0.075	0.075	0.000	0.000	0.000	0.000
102	A	177	CYS	0	-0.043	-0.013	13.615	0.440	0.440	0.000	0.000	0.000	0.000
103	A	178	GLY	0	0.043	0.008	16.516	0.174	0.174	0.000	0.000	0.000	0.000
104	A	179	TYR	0	-0.029	-0.003	20.233	0.051	0.051	0.000	0.000	0.000	0.000
105	A	180	THR	0	0.043	0.012	23.542	0.333	0.333	0.000	0.000	0.000	0.000
106	A	181	ARG	1	0.894	0.935	27.059	9.768	9.768	0.000	0.000	0.000	0.000
107	A	182	LYS	1	0.792	0.869	29.400	9.308	9.308	0.000	0.000	0.000	0.000
108	A	183	GLU	-1	-0.825	-0.911	24.209	-11.786	-11.786	0.000	0.000	0.000	0.000
109	A	184	GLY	0	0.037	0.031	26.384	-0.183	-0.183	0.000	0.000	0.000	0.000
110	A	185	PRO	0	0.067	0.028	22.385	-0.206	-0.206	0.000	0.000	0.000	0.000
111	A	186	THR	0	-0.067	-0.027	20.596	0.067	0.067	0.000	0.000	0.000	0.000
112	A	187	ILE	0	0.072	0.037	14.358	-0.215	-0.215	0.000	0.000	0.000	0.000
113	A	188	TYR	0	-0.045	-0.038	16.822	0.811	0.811	0.000	0.000	0.000	0.000
114	A	189	TYR	0	-0.044	-0.035	9.506	-1.276	-1.276	0.000	0.000	0.000	0.000
115	A	190	VAL	0	-0.019	-0.022	12.658	1.548	1.548	0.000	0.000	0.000	0.000
116	A	191	ASP	-1	-0.744	-0.823	11.963	-21.783	-21.783	0.000	0.000	0.000	0.000
117	A	192	SER	0	-0.003	-0.015	12.442	0.697	0.697	0.000	0.000	0.000	0.000
118	A	193	ASP	-1	-0.879	-0.935	14.078	-16.046	-16.046	0.000	0.000	0.000	0.000
119	A	194	GLY	0	0.019	0.001	16.746	1.039	1.039	0.000	0.000	0.000	0.000
120	A	195	THR	0	-0.083	-0.058	15.782	0.793	0.793	0.000	0.000	0.000	0.000
121	A	196	ARG	1	0.892	0.935	16.685	12.385	12.385	0.000	0.000	0.000	0.000
122	A	197	LEU	0	-0.013	0.005	16.046	0.918	0.918	0.000	0.000	0.000	0.000
123	A	198	LYS	1	0.917	0.978	17.291	12.508	12.508	0.000	0.000	0.000	0.000
124	A	199	GLY	0	0.027	0.000	18.009	0.152	0.152	0.000	0.000	0.000	0.000
125	A	200	ASP	-1	-0.867	-0.909	18.700	-13.668	-13.668	0.000	0.000	0.000	0.000
126	A	201	ILE	0	0.072	0.031	15.267	-0.223	-0.223	0.000	0.000	0.000	0.000
127	A	202	PHE	0	-0.029	-0.009	11.382	0.428	0.428	0.000	0.000	0.000	0.000
128	A	203	CYS	0	-0.018	0.008	8.997	-0.852	-0.852	0.000	0.000	0.000	0.000
129	A	204	VAL	0	0.027	0.017	5.668	0.312	0.312	0.000	0.000	0.000	0.000
134	A	209	THR	0	0.029	0.011	8.261	2.178	2.178	0.000	0.000	0.000	0.000
135	A	210	PHE	0	-0.009	-0.010	6.984	3.088	3.088	0.000	0.000	0.000	0.000
136	A	211	ALA	0	0.008	0.015	8.514	1.874	1.874	0.000	0.000	0.000	0.000
137	A	212	TYR	0	0.033	0.000	10.396	2.216	2.216	0.000	0.000	0.000	0.000
138	A	213	GLY	0	0.008	0.019	13.591	1.503	1.503	0.000	0.000	0.000	0.000
139	A	214	VAL	0	-0.014	-0.010	13.536	1.238	1.238	0.000	0.000	0.000	0.000
140	A	215	LEU	0	0.017	0.020	13.305	0.917	0.917	0.000	0.000	0.000	0.000
141	A	216	ASP	-1	-0.868	-0.956	15.919	-17.187	-17.187	0.000	0.000	0.000	0.000
142	A	217	SER	0	-0.079	-0.044	18.539	0.789	0.789	0.000	0.000	0.000	0.000
143	A	218	ASN	0	-0.074	-0.040	18.294	1.357	1.357	0.000	0.000	0.000	0.000
144	A	219	TYR	0	-0.036	-0.017	19.804	0.181	0.181	0.000	0.000	0.000	0.000
145	A	220	LYS	1	0.874	0.920	21.683	11.886	11.886	0.000	0.000	0.000	0.000
146	A	221	TRP	0	0.000	0.025	23.082	-0.275	-0.275	0.000	0.000	0.000	0.000
147	A	222	ASP	-1	-0.868	-0.934	25.546	-10.477	-10.477	0.000	0.000	0.000	0.000
148	A	223	LEU	0	-0.023	0.003	22.240	0.164	0.164	0.000	0.000	0.000	0.000
149	A	224	SER	0	0.034	0.013	26.430	0.072	0.072	0.000	0.000	0.000	0.000
150	A	225	VAL	0	0.050	0.008	23.260	-0.532	-0.532	0.000	0.000	0.000	0.000
151	A	226	GLU	-1	-0.913	-0.961	22.618	-12.196	-12.196	0.000	0.000	0.000	0.000
152	A	227	ASP	-1	-0.901	-0.944	22.523	-14.170	-14.170	0.000	0.000	0.000	0.000
153	A	228	ALA	0	0.040	0.024	20.510	-0.897	-0.897	0.000	0.000	0.000	0.000
154	A	229	LEU	0	-0.031	-0.031	18.247	-1.286	-1.286	0.000	0.000	0.000	0.000
155	A	230	TYR	0	-0.095	-0.062	17.604	-1.501	-1.501	0.000	0.000	0.000	0.000
156	A	231	LEU	0	0.055	0.030	16.847	-1.236	-1.236	0.000	0.000	0.000	0.000
157	A	232	GLY	0	0.006	0.006	14.303	-1.482	-1.482	0.000	0.000	0.000	0.000
158	A	233	LYS	1	0.925	0.965	12.834	14.295	14.295	0.000	0.000	0.000	0.000
159	A	234	ARG	1	0.807	0.881	12.627	16.719	16.719	0.000	0.000	0.000	0.000
160	A	235	SER	0	0.030	0.001	12.222	-0.506	-0.506	0.000	0.000	0.000	0.000
161	A	236	ILE	0	-0.045	-0.025	7.274	-3.145	-3.145	0.000	0.000	0.000	0.000
162	A	237	LEU	0	-0.004	0.000	8.061	-3.873	-3.873	0.000	0.000	0.000	0.000
163	A	238	ALA	0	-0.012	0.000	10.111	-0.471	-0.471	0.000	0.000	0.000	0.000
164	A	239	ALA	0	-0.002	-0.004	5.698	-0.540	-0.540	0.000	0.000	0.000	0.000
165	A	240	ALA	0	-0.038	-0.036	5.473	-4.630	-4.630	0.000	0.000	0.000	0.000
166	A	241	HIS	0	-0.053	-0.009	6.478	0.793	0.793	0.000	0.000	0.000	0.000
167	A	242	ARG	1	0.938	0.967	7.854	26.686	26.686	0.000	0.000	0.000	0.000
173	A	248	GLY	0	-0.004	-0.002	6.376	-0.552	-0.552	0.000	0.000	0.000	0.000
174	A	249	SER	0	0.046	0.031	8.971	3.323	3.323	0.000	0.000	0.000	0.000
175	A	250	VAL	0	-0.021	0.006	8.664	-3.640	-3.640	0.000	0.000	0.000	0.000
176	A	251	ASN	0	-0.027	-0.017	10.111	4.103	4.103	0.000	0.000	0.000	0.000
177	A	252	LEU	0	0.029	0.019	11.553	-1.321	-1.321	0.000	0.000	0.000	0.000
178	A	253	TYR	0	0.004	-0.006	14.391	1.158	1.158	0.000	0.000	0.000	0.000
179	A	254	HIS	0	0.023	0.018	16.229	-0.454	-0.454	0.000	0.000	0.000	0.000
180	A	255	VAL	0	-0.032	-0.027	17.761	0.518	0.518	0.000	0.000	0.000	0.000
181	A	256	THR	0	0.011	-0.008	20.469	0.197	0.197	0.000	0.000	0.000	0.000
182	A	257	GLU	-1	-0.772	-0.870	24.132	-10.867	-10.867	0.000	0.000	0.000	0.000
183	A	258	ASP	-1	-0.918	-0.971	26.752	-10.324	-10.324	0.000	0.000	0.000	0.000
184	A	259	GLY	0	-0.009	-0.001	23.647	0.105	0.105	0.000	0.000	0.000	0.000
185	A	260	TRP	0	-0.083	-0.030	18.754	-0.335	-0.335	0.000	0.000	0.000	0.000
186	A	261	ILE	0	0.028	0.021	20.816	0.372	0.372	0.000	0.000	0.000	0.000
187	A	262	TYR	0	-0.077	-0.049	15.040	-0.351	-0.351	0.000	0.000	0.000	0.000
188	A	263	HIS	0	0.014	-0.006	17.981	0.690	0.690	0.000	0.000	0.000	0.000
189	A	264	GLY	0	0.005	0.010	17.793	-0.053	-0.053	0.000	0.000	0.000	0.000
190	A	265	ASN	0	0.004	-0.010	13.018	-2.216	-2.216	0.000	0.000	0.000	0.000
191	A	266	HIS	0	-0.021	-0.022	13.785	1.423	1.423	0.000	0.000	0.000	0.000
192	A	267	ASP	-1	-0.861	-0.918	13.168	-21.463	-21.463	0.000	0.000	0.000	0.000
193	A	268	VAL	0	-0.019	-0.026	8.843	0.324	0.324	0.000	0.000	0.000	0.000
194	A	269	GLY	0	0.000	0.004	12.210	0.560	0.560	0.000	0.000	0.000	0.000
195	A	270	GLU	-1	-0.869	-0.942	14.788	-14.768	-14.768	0.000	0.000	0.000	0.000
196	A	271	LEU	0	-0.080	-0.047	13.915	0.840	0.840	0.000	0.000	0.000	0.000
197	A	272	PHE	0	-0.006	-0.003	14.130	0.321	0.321	0.000	0.000	0.000	0.000
198	A	273	TRP	0	0.030	0.017	15.985	0.523	0.523	0.000	0.000	0.000	0.000
199	A	274	LYS	1	0.970	1.001	19.315	15.840	15.840	0.000	0.000	0.000	0.000
200	A	275	VAL	0	0.016	0.009	16.871	0.369	0.369	0.000	0.000	0.000	0.000
201	A	276	LYS	1	0.834	0.935	19.404	14.215	14.215	0.000	0.000	0.000	0.000
202	A	277	GLU	-1	-0.965	-0.993	20.810	-12.496	-12.496	0.000	0.000	0.000	0.000
203	A	278	GLU	-1	-0.931	-0.938	22.633	-13.406	-13.406	0.000	0.000	0.000	0.000
204	A	279	GLU	-1	-0.781	-0.852	19.741	-15.983	-15.983	0.000	0.000	0.000	0.000
205	A	280	GLY	0	0.017	0.023	23.196	0.291	0.291	0.000	0.000	0.000	0.000
206	A	281	SER	0	-0.046	-0.024	19.439	-0.048	-0.048	0.000	0.000	0.000	0.000
207	A	282	PHE	0	-0.015	-0.034	13.667	-0.407	-0.407	0.000	0.000	0.000	0.000
208	A	283	ASN	0	0.010	-0.013	18.921	-0.325	-0.325	0.000	0.000	0.000	0.000
209	A	284	ASN	0	-0.083	-0.025	18.091	0.287	0.287	0.000	0.000	0.000	0.000
210	A	285	VAL	0	-0.003	-0.003	16.690	0.031	0.031	0.000	0.000	0.000	0.000
211	A	286	ILE	0	-0.022	-0.013	19.870	0.468	0.468	0.000	0.000	0.000	0.000
212	A	287	GLY	-1	-0.887	-0.935	22.324	-13.009	-13.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:76:THR)