FMO DATABASE

FMODB ID: R4QJ8

Calculation Name: 7PXD-K-Other547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-triphosphate | magnesium ion

Ligand 3-letter code: ATP | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7PXD

Chain ID: K

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	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2657997.280703
FMO2-HF: Nuclear repulsion	2572613.196125
FMO2-HF: Total energy	-85384.084578
FMO2-MP2: Total energy	-85636.846044

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:8:SER)

Summations of interaction energy for fragment #1(A:8:SER)

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.
-53.178	-55.283	25.537	-12.527	-10.905	-0.068

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.848 / q_NPA : 0.895

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	10	GLU	-1	-0.752	-0.841	1.608	-83.416	-87.616	17.708	-8.198	-5.310	-0.080
4	A	11	GLN	0	-0.066	-0.036	1.982	-12.421	-11.001	7.784	-4.218	-4.986	0.010
5	A	12	ALA	0	0.038	0.022	3.701	7.690	8.246	0.046	-0.105	-0.497	0.002
7	A	14	ARG	1	0.891	0.933	4.320	45.544	45.663	-0.001	-0.006	-0.112	0.000
6	A	13	MET	0	0.011	0.020	5.718	6.178	6.178	0.000	0.000	0.000	0.000
8	A	15	GLU	-1	-0.868	-0.948	6.433	-37.745	-37.745	0.000	0.000	0.000	0.000
9	A	16	ARG	1	0.841	0.916	9.086	29.299	29.299	0.000	0.000	0.000	0.000
10	A	17	SER	0	0.024	0.015	11.359	3.109	3.109	0.000	0.000	0.000	0.000
11	A	18	GLU	-1	-0.813	-0.883	11.720	-18.318	-18.318	0.000	0.000	0.000	0.000
12	A	19	LEU	0	-0.030	0.001	13.366	1.515	1.515	0.000	0.000	0.000	0.000
13	A	20	ALA	0	0.034	0.005	15.107	1.431	1.431	0.000	0.000	0.000	0.000
14	A	21	ARG	1	0.899	0.920	16.033	18.876	18.876	0.000	0.000	0.000	0.000
15	A	22	LYS	1	0.866	0.929	14.592	20.829	20.829	0.000	0.000	0.000	0.000
16	A	23	GLY	0	0.007	-0.006	19.461	0.787	0.787	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.055	-0.017	20.731	0.784	0.784	0.000	0.000	0.000	0.000
18	A	25	ALA	0	0.011	0.011	22.444	0.623	0.623	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.888	0.951	20.529	14.583	14.583	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.060	-0.007	25.327	0.479	0.479	0.000	0.000	0.000	0.000
21	A	28	LYS	1	0.832	0.921	27.707	9.446	9.446	0.000	0.000	0.000	0.000
22	A	29	SER	0	0.029	0.004	30.235	-0.168	-0.168	0.000	0.000	0.000	0.000
23	A	30	VAL	0	-0.107	-0.063	31.419	0.361	0.361	0.000	0.000	0.000	0.000
24	A	31	VAL	0	0.013	0.014	32.270	-0.249	-0.249	0.000	0.000	0.000	0.000
25	A	32	ALA	0	-0.010	-0.005	34.664	0.205	0.205	0.000	0.000	0.000	0.000
26	A	33	LEU	0	0.012	0.008	35.814	-0.155	-0.155	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.029	0.027	38.462	0.163	0.163	0.000	0.000	0.000	0.000
28	A	35	TYR	0	-0.017	-0.005	40.944	0.115	0.115	0.000	0.000	0.000	0.000
29	A	36	ALA	0	0.023	0.012	44.601	0.001	0.001	0.000	0.000	0.000	0.000
30	A	37	GLY	0	-0.014	0.004	47.609	0.108	0.108	0.000	0.000	0.000	0.000
31	A	38	GLY	0	-0.014	-0.011	44.876	0.021	0.021	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.000	-0.003	38.575	-0.092	-0.092	0.000	0.000	0.000	0.000
33	A	40	LEU	0	-0.025	-0.006	41.204	0.156	0.156	0.000	0.000	0.000	0.000
34	A	41	PHE	0	-0.001	-0.007	35.526	-0.193	-0.193	0.000	0.000	0.000	0.000
35	A	42	VAL	0	0.019	-0.005	38.011	0.253	0.253	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.024	0.011	35.654	-0.284	-0.284	0.000	0.000	0.000	0.000
37	A	44	GLU	-1	-0.730	-0.851	34.388	-8.972	-8.972	0.000	0.000	0.000	0.000
38	A	45	ASN	0	-0.085	-0.077	35.495	-0.368	-0.368	0.000	0.000	0.000	0.000
39	A	46	PRO	0	0.037	0.028	36.705	0.211	0.211	0.000	0.000	0.000	0.000
40	A	47	SER	0	-0.024	0.004	37.786	0.258	0.258	0.000	0.000	0.000	0.000
41	A	48	ARG	1	0.981	0.985	39.783	7.016	7.016	0.000	0.000	0.000	0.000
42	A	49	SER	0	-0.044	-0.030	40.836	0.167	0.167	0.000	0.000	0.000	0.000
43	A	50	LEU	0	-0.048	-0.008	34.435	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	51	GLN	0	0.002	0.011	37.043	0.025	0.025	0.000	0.000	0.000	0.000
45	A	52	LYS	1	0.897	0.941	31.309	9.782	9.782	0.000	0.000	0.000	0.000
46	A	53	ILE	0	-0.011	0.006	34.406	-0.213	-0.213	0.000	0.000	0.000	0.000
47	A	54	SER	0	-0.055	-0.036	37.013	0.189	0.189	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.797	-0.840	38.794	-7.293	-7.293	0.000	0.000	0.000	0.000
49	A	56	LEU	0	-0.025	-0.006	34.149	-0.144	-0.144	0.000	0.000	0.000	0.000
50	A	57	TYR	0	0.038	-0.003	38.786	0.074	0.074	0.000	0.000	0.000	0.000
51	A	58	ASP	-1	-0.790	-0.842	41.734	-6.950	-6.950	0.000	0.000	0.000	0.000
52	A	59	ARG	1	0.799	0.868	43.354	6.909	6.909	0.000	0.000	0.000	0.000
53	A	60	VAL	0	0.028	0.018	37.264	-0.080	-0.080	0.000	0.000	0.000	0.000
54	A	61	GLY	0	0.010	0.004	38.544	0.109	0.109	0.000	0.000	0.000	0.000
55	A	62	PHE	0	0.008	-0.003	30.740	-0.186	-0.186	0.000	0.000	0.000	0.000
56	A	63	ALA	0	0.031	0.005	33.519	0.291	0.291	0.000	0.000	0.000	0.000
57	A	64	ALA	0	-0.006	0.011	29.238	-0.312	-0.312	0.000	0.000	0.000	0.000
58	A	65	ALA	0	0.027	0.019	27.675	0.331	0.331	0.000	0.000	0.000	0.000
59	A	66	GLY	0	0.066	0.018	25.495	-0.397	-0.397	0.000	0.000	0.000	0.000
60	A	67	LYS	1	0.881	0.936	23.192	13.274	13.274	0.000	0.000	0.000	0.000
61	A	68	PHE	0	0.048	0.012	26.346	-0.065	-0.065	0.000	0.000	0.000	0.000
62	A	69	ASN	0	0.028	0.006	25.604	0.011	0.011	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.783	-0.862	22.179	-14.359	-14.359	0.000	0.000	0.000	0.000
64	A	71	PHE	0	0.091	0.036	26.302	0.132	0.132	0.000	0.000	0.000	0.000
65	A	72	ASP	-1	-0.785	-0.862	28.584	-9.017	-9.017	0.000	0.000	0.000	0.000
66	A	73	ASN	0	-0.035	-0.021	28.110	0.326	0.326	0.000	0.000	0.000	0.000
67	A	74	LEU	0	0.045	0.029	24.961	0.224	0.224	0.000	0.000	0.000	0.000
68	A	75	ARG	1	0.827	0.922	29.400	9.167	9.167	0.000	0.000	0.000	0.000
69	A	76	ARG	1	0.838	0.903	32.985	9.265	9.265	0.000	0.000	0.000	0.000
70	A	77	GLY	0	0.040	0.023	31.552	0.221	0.221	0.000	0.000	0.000	0.000
71	A	78	GLY	0	0.020	0.007	32.634	0.093	0.093	0.000	0.000	0.000	0.000
72	A	79	ILE	0	0.020	-0.005	33.936	0.197	0.197	0.000	0.000	0.000	0.000
73	A	80	GLN	0	-0.008	0.010	35.310	0.238	0.238	0.000	0.000	0.000	0.000
74	A	81	PHE	0	0.001	0.009	34.089	0.172	0.172	0.000	0.000	0.000	0.000
75	A	82	ALA	0	0.013	0.006	36.269	0.176	0.176	0.000	0.000	0.000	0.000
76	A	83	ASP	-1	-0.873	-0.951	38.870	-7.359	-7.359	0.000	0.000	0.000	0.000
77	A	84	THR	0	-0.069	-0.047	38.710	0.190	0.190	0.000	0.000	0.000	0.000
78	A	85	ARG	1	0.905	0.952	36.003	8.774	8.774	0.000	0.000	0.000	0.000
79	A	86	GLY	0	0.010	-0.005	40.747	0.129	0.129	0.000	0.000	0.000	0.000
80	A	87	TYR	0	-0.084	-0.030	43.853	0.205	0.205	0.000	0.000	0.000	0.000
81	A	88	ALA	0	-0.021	-0.006	42.468	0.117	0.117	0.000	0.000	0.000	0.000
82	A	89	TYR	0	-0.078	-0.035	40.473	-0.058	-0.058	0.000	0.000	0.000	0.000
83	A	90	ASP	-1	-0.813	-0.891	45.496	-6.500	-6.500	0.000	0.000	0.000	0.000
84	A	91	ARG	1	0.825	0.883	45.015	6.859	6.859	0.000	0.000	0.000	0.000
85	A	92	ARG	1	0.863	0.921	44.735	6.446	6.446	0.000	0.000	0.000	0.000
86	A	93	ASP	-1	-0.849	-0.912	42.302	-7.308	-7.308	0.000	0.000	0.000	0.000
87	A	94	VAL	0	-0.092	-0.030	39.145	-0.293	-0.293	0.000	0.000	0.000	0.000
88	A	95	THR	0	0.008	0.000	37.845	0.006	0.006	0.000	0.000	0.000	0.000
89	A	96	GLY	0	0.007	-0.015	35.952	-0.227	-0.227	0.000	0.000	0.000	0.000
90	A	97	ARG	1	1.005	1.011	33.406	8.936	8.936	0.000	0.000	0.000	0.000
91	A	98	GLN	0	-0.050	-0.031	32.600	-0.338	-0.338	0.000	0.000	0.000	0.000
92	A	99	LEU	0	-0.014	0.000	32.237	-0.327	-0.327	0.000	0.000	0.000	0.000
93	A	100	ALA	0	0.036	0.018	29.708	-0.360	-0.360	0.000	0.000	0.000	0.000
94	A	101	ASN	0	-0.023	-0.006	28.076	-0.616	-0.616	0.000	0.000	0.000	0.000
95	A	102	VAL	0	0.046	0.022	27.387	-0.458	-0.458	0.000	0.000	0.000	0.000
96	A	103	TYR	0	-0.041	-0.037	26.949	-0.309	-0.309	0.000	0.000	0.000	0.000
97	A	104	ALA	0	0.035	0.029	23.859	-0.532	-0.532	0.000	0.000	0.000	0.000
98	A	105	GLN	0	0.000	0.004	22.630	-0.574	-0.574	0.000	0.000	0.000	0.000
99	A	106	THR	0	-0.036	-0.024	22.524	-0.517	-0.517	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.026	-0.020	21.316	-0.424	-0.424	0.000	0.000	0.000	0.000
101	A	108	GLY	0	0.073	0.051	18.413	-0.858	-0.858	0.000	0.000	0.000	0.000
102	A	109	THR	0	-0.044	-0.022	17.504	-1.151	-1.151	0.000	0.000	0.000	0.000
103	A	110	ILE	0	-0.062	-0.034	18.010	-0.759	-0.759	0.000	0.000	0.000	0.000
104	A	111	PHE	0	-0.037	-0.030	12.385	-1.031	-1.031	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.048	-0.014	12.655	-2.347	-2.347	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.899	-0.955	13.164	-21.266	-21.266	0.000	0.000	0.000	0.000
107	A	114	GLN	0	-0.037	-0.008	15.621	0.230	0.230	0.000	0.000	0.000	0.000
108	A	115	ALA	0	-0.014	-0.005	13.888	-1.311	-1.311	0.000	0.000	0.000	0.000
109	A	116	LYS	1	0.746	0.854	13.582	14.788	14.788	0.000	0.000	0.000	0.000
110	A	117	PRO	0	0.032	0.036	13.835	0.858	0.858	0.000	0.000	0.000	0.000
111	A	118	TYR	0	0.017	-0.003	16.693	0.843	0.843	0.000	0.000	0.000	0.000
112	A	119	GLU	-1	-0.851	-0.913	19.483	-15.519	-15.519	0.000	0.000	0.000	0.000
113	A	120	VAL	0	-0.080	-0.046	21.200	0.811	0.811	0.000	0.000	0.000	0.000
114	A	121	GLU	-1	-0.817	-0.931	22.924	-13.043	-13.043	0.000	0.000	0.000	0.000
115	A	122	LEU	0	-0.023	-0.009	25.292	0.535	0.535	0.000	0.000	0.000	0.000
116	A	123	CYS	0	0.039	0.007	28.208	-0.061	-0.061	0.000	0.000	0.000	0.000
117	A	124	VAL	0	-0.051	-0.013	31.132	0.249	0.249	0.000	0.000	0.000	0.000
118	A	125	ALA	0	0.002	0.007	33.289	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.804	-0.911	36.493	-8.070	-8.070	0.000	0.000	0.000	0.000
120	A	127	VAL	0	-0.045	-0.010	39.412	0.038	0.038	0.000	0.000	0.000	0.000
121	A	128	ALA	0	0.050	0.034	42.993	-0.043	-0.043	0.000	0.000	0.000	0.000
122	A	129	HIS	0	-0.025	-0.015	44.750	0.145	0.145	0.000	0.000	0.000	0.000
123	A	130	TYR	0	-0.025	-0.011	48.223	0.075	0.075	0.000	0.000	0.000	0.000
124	A	131	GLY	0	-0.011	-0.005	51.701	0.033	0.033	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-0.839	-0.913	46.947	-6.768	-6.768	0.000	0.000	0.000	0.000
126	A	133	THR	0	-0.020	-0.014	49.328	0.001	0.001	0.000	0.000	0.000	0.000
127	A	134	LYS	1	0.846	0.910	40.906	7.695	7.695	0.000	0.000	0.000	0.000
128	A	135	ARG	1	0.871	0.944	40.115	7.556	7.556	0.000	0.000	0.000	0.000
129	A	136	PRO	0	-0.020	-0.021	40.715	-0.092	-0.092	0.000	0.000	0.000	0.000
130	A	137	GLU	-1	-0.798	-0.854	36.326	-8.411	-8.411	0.000	0.000	0.000	0.000
131	A	138	LEU	0	-0.023	-0.027	34.057	0.059	0.059	0.000	0.000	0.000	0.000
132	A	139	TYR	0	0.003	-0.015	30.265	-0.274	-0.274	0.000	0.000	0.000	0.000
133	A	140	ARG	1	0.867	0.926	25.323	11.501	11.501	0.000	0.000	0.000	0.000
134	A	141	ILE	0	-0.049	-0.023	23.897	-0.149	-0.149	0.000	0.000	0.000	0.000
135	A	142	THR	0	0.003	-0.017	19.966	0.405	0.405	0.000	0.000	0.000	0.000
136	A	143	TYR	0	0.007	-0.024	15.317	0.368	0.368	0.000	0.000	0.000	0.000
137	A	144	ASP	-1	-0.807	-0.878	15.933	-17.430	-17.430	0.000	0.000	0.000	0.000
138	A	145	GLY	0	-0.012	-0.003	17.693	-0.310	-0.310	0.000	0.000	0.000	0.000
139	A	146	SER	0	-0.063	-0.043	18.116	0.653	0.653	0.000	0.000	0.000	0.000
140	A	147	ILE	0	-0.046	-0.033	20.906	0.408	0.408	0.000	0.000	0.000	0.000
141	A	148	ALA	0	-0.026	-0.004	24.653	-0.074	-0.074	0.000	0.000	0.000	0.000
142	A	149	ASP	-1	-0.932	-0.966	26.916	-9.268	-9.268	0.000	0.000	0.000	0.000
143	A	150	GLU	-1	-0.840	-0.902	28.609	-10.692	-10.692	0.000	0.000	0.000	0.000
144	A	151	PRO	0	-0.011	-0.005	32.442	0.283	0.283	0.000	0.000	0.000	0.000
145	A	152	HIS	1	0.838	0.908	35.439	8.379	8.379	0.000	0.000	0.000	0.000
146	A	153	PHE	0	0.045	0.005	33.135	0.197	0.197	0.000	0.000	0.000	0.000
147	A	154	VAL	0	0.014	0.019	29.746	-0.249	-0.249	0.000	0.000	0.000	0.000
148	A	155	VAL	0	-0.016	-0.012	30.036	0.280	0.280	0.000	0.000	0.000	0.000
149	A	156	MET	0	-0.025	0.001	27.463	-0.398	-0.398	0.000	0.000	0.000	0.000
150	A	157	GLY	0	0.047	0.006	26.137	0.331	0.331	0.000	0.000	0.000	0.000
151	A	158	GLY	0	0.022	0.056	27.028	0.410	0.410	0.000	0.000	0.000	0.000
152	A	159	THR	0	-0.019	-0.022	26.388	-0.451	-0.451	0.000	0.000	0.000	0.000
153	A	160	THR	0	0.027	0.003	26.010	0.311	0.311	0.000	0.000	0.000	0.000
154	A	161	GLU	-1	-0.887	-0.940	25.975	-11.227	-11.227	0.000	0.000	0.000	0.000
155	A	162	PRO	0	-0.016	-0.011	29.088	0.302	0.302	0.000	0.000	0.000	0.000
156	A	163	ILE	0	0.024	0.022	31.860	0.302	0.302	0.000	0.000	0.000	0.000
157	A	164	ALA	0	0.021	-0.003	30.392	0.264	0.264	0.000	0.000	0.000	0.000
158	A	165	ASN	0	0.006	0.004	30.752	0.132	0.132	0.000	0.000	0.000	0.000
159	A	166	ALA	0	0.024	0.021	34.024	0.240	0.240	0.000	0.000	0.000	0.000
160	A	167	LEU	0	-0.026	-0.023	34.762	0.251	0.251	0.000	0.000	0.000	0.000
161	A	168	LYS	1	0.829	0.910	29.854	10.078	10.078	0.000	0.000	0.000	0.000
162	A	169	GLU	-1	-0.908	-0.949	36.604	-8.090	-8.090	0.000	0.000	0.000	0.000
163	A	170	SER	0	-0.040	-0.013	39.766	0.264	0.264	0.000	0.000	0.000	0.000
164	A	171	TYR	0	-0.065	-0.044	39.209	0.129	0.129	0.000	0.000	0.000	0.000
165	A	172	ALA	0	0.018	0.015	41.231	0.061	0.061	0.000	0.000	0.000	0.000
166	A	173	GLU	-1	-0.825	-0.921	42.579	-7.483	-7.483	0.000	0.000	0.000	0.000
167	A	174	ASN	0	-0.074	-0.049	44.435	0.050	0.050	0.000	0.000	0.000	0.000
168	A	175	ALA	0	0.072	0.052	45.596	0.154	0.154	0.000	0.000	0.000	0.000
169	A	176	SER	0	0.005	-0.047	47.584	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	177	LEU	0	0.018	-0.004	46.940	-0.127	-0.127	0.000	0.000	0.000	0.000
171	A	178	THR	0	0.024	0.009	47.708	-0.138	-0.138	0.000	0.000	0.000	0.000
172	A	179	ASP	-1	-0.843	-0.875	48.162	-6.401	-6.401	0.000	0.000	0.000	0.000
173	A	180	ALA	0	0.014	0.008	43.945	-0.142	-0.142	0.000	0.000	0.000	0.000
174	A	181	LEU	0	-0.010	-0.008	43.322	-0.216	-0.216	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.814	0.887	44.128	6.266	6.266	0.000	0.000	0.000	0.000
176	A	183	ILE	0	0.014	0.016	40.908	-0.105	-0.105	0.000	0.000	0.000	0.000
177	A	184	ALA	0	0.002	0.000	39.660	-0.188	-0.188	0.000	0.000	0.000	0.000
178	A	185	VAL	0	-0.022	-0.025	39.553	-0.201	-0.201	0.000	0.000	0.000	0.000
179	A	186	ALA	0	-0.033	-0.010	41.507	-0.053	-0.053	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.018	0.005	37.017	-0.106	-0.106	0.000	0.000	0.000	0.000
181	A	188	LEU	0	-0.004	-0.009	35.229	-0.216	-0.216	0.000	0.000	0.000	0.000
182	A	189	ARG	1	0.861	0.946	36.940	7.220	7.220	0.000	0.000	0.000	0.000
183	A	190	ALA	0	-0.016	-0.002	35.987	0.055	0.055	0.000	0.000	0.000	0.000
184	A	191	GLY	0	0.008	0.000	33.558	-0.263	-0.263	0.000	0.000	0.000	0.000
185	A	192	SER	0	-0.055	-0.048	33.317	0.141	0.141	0.000	0.000	0.000	0.000
186	A	193	ALA	0	-0.026	-0.003	28.403	-0.186	-0.186	0.000	0.000	0.000	0.000
187	A	194	ASP	-1	-0.882	-0.951	24.766	-12.326	-12.326	0.000	0.000	0.000	0.000
188	A	195	THR	0	-0.001	0.013	25.037	0.026	0.026	0.000	0.000	0.000	0.000
189	A	196	SER	0	-0.047	-0.045	26.116	0.292	0.292	0.000	0.000	0.000	0.000
190	A	197	GLY	0	0.005	0.002	27.879	0.230	0.230	0.000	0.000	0.000	0.000
191	A	198	GLY	0	-0.011	0.016	30.054	0.195	0.195	0.000	0.000	0.000	0.000
192	A	199	ASP	-1	-0.855	-0.910	30.726	-8.860	-8.860	0.000	0.000	0.000	0.000
193	A	200	GLN	0	-0.112	-0.086	29.833	0.016	0.016	0.000	0.000	0.000	0.000
194	A	201	PRO	0	0.001	0.026	35.370	0.095	0.095	0.000	0.000	0.000	0.000
195	A	202	THR	0	-0.022	-0.016	38.840	0.247	0.247	0.000	0.000	0.000	0.000
196	A	203	LEU	0	0.019	0.002	40.731	0.176	0.176	0.000	0.000	0.000	0.000
197	A	204	GLY	0	0.055	0.021	44.360	0.086	0.086	0.000	0.000	0.000	0.000
198	A	205	VAL	0	-0.007	-0.013	44.914	-0.163	-0.163	0.000	0.000	0.000	0.000
199	A	206	ALA	0	-0.036	-0.014	45.247	-0.093	-0.093	0.000	0.000	0.000	0.000
200	A	207	SER	0	-0.032	-0.014	41.067	-0.117	-0.117	0.000	0.000	0.000	0.000
201	A	208	LEU	0	0.010	0.008	40.131	-0.205	-0.205	0.000	0.000	0.000	0.000
202	A	209	GLU	-1	-0.758	-0.842	38.214	-8.308	-8.308	0.000	0.000	0.000	0.000
203	A	210	VAL	0	0.035	0.013	40.331	-0.141	-0.141	0.000	0.000	0.000	0.000
204	A	211	ALA	0	-0.043	-0.021	41.636	0.155	0.155	0.000	0.000	0.000	0.000
205	A	212	VAL	0	0.007	0.008	42.308	-0.112	-0.112	0.000	0.000	0.000	0.000
206	A	213	LEU	0	-0.038	-0.007	39.758	0.024	0.024	0.000	0.000	0.000	0.000
207	A	214	ASP	-1	-0.805	-0.920	43.959	-6.381	-6.381	0.000	0.000	0.000	0.000
208	A	215	ALA	0	0.058	0.011	47.028	0.043	0.043	0.000	0.000	0.000	0.000
209	A	216	ASN	0	0.010	0.007	48.425	0.122	0.122	0.000	0.000	0.000	0.000
210	A	217	ARG	1	0.897	0.970	49.569	6.555	6.555	0.000	0.000	0.000	0.000
211	A	218	PRO	0	0.037	0.027	51.366	-0.094	-0.094	0.000	0.000	0.000	0.000
212	A	219	ARG	1	0.902	0.929	48.355	6.546	6.546	0.000	0.000	0.000	0.000
213	A	220	ARG	1	0.786	0.862	46.109	6.812	6.812	0.000	0.000	0.000	0.000
214	A	221	ALA	0	0.059	0.030	45.068	0.112	0.112	0.000	0.000	0.000	0.000
215	A	222	PHE	0	-0.015	0.013	40.802	0.037	0.037	0.000	0.000	0.000	0.000
216	A	223	ARG	1	0.843	0.905	45.231	6.650	6.650	0.000	0.000	0.000	0.000
217	A	224	ARG	1	0.839	0.900	39.959	7.761	7.761	0.000	0.000	0.000	0.000
218	A	225	ILE	0	-0.017	-0.002	45.920	0.205	0.205	0.000	0.000	0.000	0.000
219	A	226	THR	0	0.018	0.000	45.967	-0.091	-0.091	0.000	0.000	0.000	0.000
220	A	227	GLY	0	0.050	0.020	48.549	0.128	0.128	0.000	0.000	0.000	0.000
221	A	228	SER	0	0.042	0.009	51.257	-0.071	-0.071	0.000	0.000	0.000	0.000
222	A	229	ALA	0	0.012	0.010	52.218	0.038	0.038	0.000	0.000	0.000	0.000
223	A	230	LEU	0	-0.005	-0.003	45.619	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	231	GLN	0	-0.003	-0.016	50.046	-0.085	-0.085	0.000	0.000	0.000	0.000
225	A	232	ALA	0	-0.014	-0.001	52.087	0.040	0.040	0.000	0.000	0.000	0.000
226	A	233	LEU	0	-0.045	-0.016	49.583	0.046	0.046	0.000	0.000	0.000	0.000
227	A	234	LEU	-1	-0.855	-0.896	46.484	-6.333	-6.333	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)