FMO DATABASE

FMODB ID: JV719

Calculation Name: 3O6C-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3O6C

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PN59

Base Structure: X-ray

Registration Date: 2025-10-05

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	259
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3532936.871001
FMO2-HF: Nuclear repulsion	3431053.901565
FMO2-HF: Total energy	-101882.969436
FMO2-MP2: Total energy	-102181.606814

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:-1:ASN)

Summations of interaction energy for fragment #1(A:-1:ASN)

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.
-42.949	-40.33	0.011	-1.012	-1.616	-0.002

Interaction energy analysis for fragmet #1(A:-1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.853 / q_NPA : 0.914

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	1	MET	0	-0.033	0.007	3.882	-3.652	-2.581	-0.005	-0.413	-0.653	0.001
226	A	224	LYS	1	0.817	0.904	4.597	32.473	32.487	-0.001	-0.003	-0.009	0.000
227	A	225	GLU	-1	-0.793	-0.891	4.311	-43.997	-43.935	-0.001	-0.022	-0.039	0.000
259	A	257	ARG	0	-0.143	-0.074	3.124	7.198	8.670	0.018	-0.574	-0.915	-0.003
4	A	2	LEU	0	-0.002	0.008	6.509	3.562	3.562	0.000	0.000	0.000	0.000
5	A	3	LEU	0	0.008	-0.015	8.964	0.307	0.307	0.000	0.000	0.000	0.000
6	A	4	GLY	0	0.028	0.019	12.518	1.149	1.149	0.000	0.000	0.000	0.000
7	A	5	VAL	0	-0.022	-0.020	15.406	0.203	0.203	0.000	0.000	0.000	0.000
8	A	6	ASN	0	-0.064	-0.024	18.516	0.914	0.914	0.000	0.000	0.000	0.000
9	A	7	ILE	0	0.040	0.003	21.659	0.208	0.208	0.000	0.000	0.000	0.000
10	A	8	ASP	-1	-0.743	-0.872	24.552	-11.518	-11.518	0.000	0.000	0.000	0.000
11	A	9	HIS	0	-0.017	-0.040	26.550	0.619	0.619	0.000	0.000	0.000	0.000
12	A	10	ILE	0	-0.002	0.003	25.471	0.296	0.296	0.000	0.000	0.000	0.000
13	A	11	ALA	0	0.041	0.028	29.380	0.376	0.376	0.000	0.000	0.000	0.000
14	A	12	VAL	0	-0.023	-0.016	31.167	0.364	0.364	0.000	0.000	0.000	0.000
15	A	13	LEU	0	-0.037	-0.011	31.609	0.337	0.337	0.000	0.000	0.000	0.000
16	A	14	ARG	1	0.788	0.889	32.527	9.686	9.686	0.000	0.000	0.000	0.000
17	A	15	GLN	0	0.037	0.004	34.880	0.172	0.172	0.000	0.000	0.000	0.000
18	A	16	ALA	0	-0.023	-0.007	37.135	0.265	0.265	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.883	0.941	39.066	7.654	7.654	0.000	0.000	0.000	0.000
20	A	18	MET	0	-0.026	-0.006	39.676	0.122	0.122	0.000	0.000	0.000	0.000
21	A	19	VAL	0	-0.018	-0.013	39.936	0.159	0.159	0.000	0.000	0.000	0.000
22	A	20	ASN	0	-0.085	-0.045	35.590	-0.106	-0.106	0.000	0.000	0.000	0.000
23	A	21	ASP	-1	-0.854	-0.906	35.787	-8.624	-8.624	0.000	0.000	0.000	0.000
24	A	22	PRO	0	-0.031	-0.028	31.502	0.079	0.079	0.000	0.000	0.000	0.000
25	A	23	ASP	-1	-0.782	-0.894	31.811	-9.427	-9.427	0.000	0.000	0.000	0.000
26	A	24	LEU	0	-0.035	-0.029	27.860	-0.324	-0.324	0.000	0.000	0.000	0.000
27	A	25	LEU	0	0.011	0.006	27.424	-0.509	-0.509	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.935	-0.967	27.194	-9.897	-9.897	0.000	0.000	0.000	0.000
29	A	27	ALA	0	-0.025	-0.015	25.966	-0.422	-0.422	0.000	0.000	0.000	0.000
30	A	28	ALA	0	0.023	0.007	23.368	-0.627	-0.627	0.000	0.000	0.000	0.000
31	A	29	PHE	0	-0.015	-0.016	22.419	-0.592	-0.592	0.000	0.000	0.000	0.000
32	A	30	ILE	0	-0.060	-0.019	21.872	-0.428	-0.428	0.000	0.000	0.000	0.000
33	A	31	VAL	0	-0.001	-0.013	18.338	-0.626	-0.626	0.000	0.000	0.000	0.000
34	A	32	ALA	0	-0.015	-0.011	17.875	-0.823	-0.823	0.000	0.000	0.000	0.000
35	A	33	ARG	1	0.895	0.968	17.749	12.397	12.397	0.000	0.000	0.000	0.000
36	A	34	HIS	0	-0.001	-0.006	16.121	-0.913	-0.913	0.000	0.000	0.000	0.000
37	A	35	GLY	0	0.005	0.004	14.633	-1.082	-1.082	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.853	-0.914	10.362	-24.864	-24.864	0.000	0.000	0.000	0.000
39	A	37	GLN	0	-0.067	-0.027	12.715	0.404	0.404	0.000	0.000	0.000	0.000
40	A	38	ILE	0	-0.010	0.000	15.685	0.110	0.110	0.000	0.000	0.000	0.000
41	A	39	THR	0	-0.022	-0.016	18.002	-0.102	-0.102	0.000	0.000	0.000	0.000
42	A	40	LEU	0	-0.010	-0.005	20.614	0.447	0.447	0.000	0.000	0.000	0.000
43	A	41	HIS	0	-0.034	-0.021	24.365	-0.195	-0.195	0.000	0.000	0.000	0.000
44	A	42	VAL	0	-0.027	-0.016	26.806	0.385	0.385	0.000	0.000	0.000	0.000
45	A	43	ARG	1	0.792	0.885	29.693	10.081	10.081	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.877	-0.953	32.057	-8.431	-8.431	0.000	0.000	0.000	0.000
47	A	45	ASP	-1	-0.819	-0.894	34.857	-9.087	-9.087	0.000	0.000	0.000	0.000
48	A	46	ARG	1	0.750	0.854	34.247	9.030	9.030	0.000	0.000	0.000	0.000
49	A	47	ARG	1	0.872	0.956	32.341	9.605	9.605	0.000	0.000	0.000	0.000
50	A	48	HIS	0	-0.042	-0.022	28.527	0.410	0.410	0.000	0.000	0.000	0.000
51	A	49	ALA	0	0.039	0.026	28.896	0.186	0.186	0.000	0.000	0.000	0.000
52	A	50	GLN	0	-0.062	-0.051	30.866	0.281	0.281	0.000	0.000	0.000	0.000
53	A	51	ASP	-1	-0.792	-0.902	31.095	-9.125	-9.125	0.000	0.000	0.000	0.000
54	A	52	PHE	0	0.023	-0.003	31.786	-0.220	-0.220	0.000	0.000	0.000	0.000
55	A	53	ASP	-1	-0.753	-0.837	29.222	-9.922	-9.922	0.000	0.000	0.000	0.000
56	A	54	LEU	0	0.025	0.008	25.580	-0.277	-0.277	0.000	0.000	0.000	0.000
57	A	55	GLU	-1	-0.874	-0.932	27.598	-9.123	-9.123	0.000	0.000	0.000	0.000
58	A	56	ASN	0	-0.005	-0.011	29.627	0.045	0.045	0.000	0.000	0.000	0.000
59	A	57	ILE	0	0.023	-0.004	23.836	-0.149	-0.149	0.000	0.000	0.000	0.000
60	A	58	ILE	0	-0.025	-0.012	24.200	-0.292	-0.292	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.817	0.907	25.670	9.200	9.200	0.000	0.000	0.000	0.000
62	A	60	PHE	0	-0.035	-0.006	27.303	0.210	0.210	0.000	0.000	0.000	0.000
63	A	61	CYS	0	-0.057	-0.007	22.425	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	62	LYS	1	0.922	0.958	20.443	11.387	11.387	0.000	0.000	0.000	0.000
65	A	63	SER	0	0.016	-0.012	17.501	-0.731	-0.731	0.000	0.000	0.000	0.000
66	A	64	PRO	0	-0.010	0.010	13.923	0.727	0.727	0.000	0.000	0.000	0.000
67	A	65	VAL	0	0.023	0.014	17.168	0.050	0.050	0.000	0.000	0.000	0.000
68	A	66	ASN	0	0.011	0.028	17.447	0.532	0.532	0.000	0.000	0.000	0.000
69	A	67	LEU	0	0.000	-0.005	19.562	0.307	0.307	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.854	-0.931	20.909	-14.789	-14.789	0.000	0.000	0.000	0.000
71	A	69	CYS	0	-0.038	-0.040	24.061	0.488	0.488	0.000	0.000	0.000	0.000
72	A	70	ALA	0	0.041	0.046	27.064	-0.282	-0.282	0.000	0.000	0.000	0.000
73	A	71	LEU	0	-0.045	-0.038	28.243	-0.100	-0.100	0.000	0.000	0.000	0.000
74	A	72	ASN	0	0.023	0.022	31.521	0.368	0.368	0.000	0.000	0.000	0.000
75	A	73	ASP	-1	-0.870	-0.965	33.291	-8.880	-8.880	0.000	0.000	0.000	0.000
76	A	74	GLU	-1	-0.877	-0.900	34.855	-8.623	-8.623	0.000	0.000	0.000	0.000
77	A	75	ILE	0	0.028	0.006	29.261	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	76	LEU	0	0.018	0.019	28.603	-0.289	-0.289	0.000	0.000	0.000	0.000
79	A	77	ASN	0	-0.012	-0.022	30.452	-0.257	-0.257	0.000	0.000	0.000	0.000
80	A	78	LEU	0	-0.018	0.007	30.819	0.037	0.037	0.000	0.000	0.000	0.000
81	A	79	ALA	0	0.037	0.017	26.441	-0.126	-0.126	0.000	0.000	0.000	0.000
82	A	80	LEU	0	0.003	0.004	27.563	-0.178	-0.178	0.000	0.000	0.000	0.000
83	A	81	LYS	1	0.886	0.962	29.535	8.838	8.838	0.000	0.000	0.000	0.000
84	A	82	LEU	0	-0.059	-0.049	28.330	0.060	0.060	0.000	0.000	0.000	0.000
85	A	83	LYS	1	0.854	0.935	24.857	10.129	10.129	0.000	0.000	0.000	0.000
86	A	84	PRO	0	0.018	0.022	22.176	-0.146	-0.146	0.000	0.000	0.000	0.000
87	A	85	HIS	0	0.040	0.017	17.613	-0.210	-0.210	0.000	0.000	0.000	0.000
88	A	86	ARG	1	0.766	0.862	12.288	20.372	20.372	0.000	0.000	0.000	0.000
89	A	87	VAL	0	0.024	0.016	19.066	0.614	0.614	0.000	0.000	0.000	0.000
90	A	88	THR	0	-0.021	-0.039	19.226	-0.905	-0.905	0.000	0.000	0.000	0.000
91	A	89	LEU	0	-0.021	-0.014	21.270	0.599	0.599	0.000	0.000	0.000	0.000
92	A	90	VAL	0	0.032	0.007	23.228	-0.455	-0.455	0.000	0.000	0.000	0.000
93	A	91	PRO	0	-0.063	-0.016	25.508	0.447	0.447	0.000	0.000	0.000	0.000
94	A	92	GLU	-1	-0.821	-0.906	28.951	-10.223	-10.223	0.000	0.000	0.000	0.000
95	A	93	LYS	1	0.861	0.926	31.972	8.931	8.931	0.000	0.000	0.000	0.000
96	A	94	ARG	1	0.902	0.934	33.876	7.750	7.750	0.000	0.000	0.000	0.000
97	A	95	GLU	-1	-0.849	-0.931	35.320	-8.464	-8.464	0.000	0.000	0.000	0.000
98	A	96	GLU	-1	-0.789	-0.889	30.641	-10.126	-10.126	0.000	0.000	0.000	0.000
99	A	97	LEU	0	0.021	0.019	29.843	-0.418	-0.418	0.000	0.000	0.000	0.000
100	A	98	THR	0	-0.018	-0.003	27.898	0.149	0.149	0.000	0.000	0.000	0.000
101	A	99	THR	0	-0.014	-0.021	30.443	0.058	0.058	0.000	0.000	0.000	0.000
102	A	100	GLU	-1	-0.917	-0.950	26.292	-11.483	-11.483	0.000	0.000	0.000	0.000
103	A	101	GLY	0	-0.024	-0.012	26.823	-0.298	-0.298	0.000	0.000	0.000	0.000
104	A	102	GLY	0	0.014	0.016	24.466	-0.277	-0.277	0.000	0.000	0.000	0.000
105	A	103	LEU	0	-0.032	-0.013	24.843	0.661	0.661	0.000	0.000	0.000	0.000
106	A	104	CYS	0	-0.024	-0.017	26.656	-0.174	-0.174	0.000	0.000	0.000	0.000
107	A	105	LEU	0	-0.003	-0.004	23.584	0.298	0.298	0.000	0.000	0.000	0.000
108	A	106	ASN	0	-0.012	-0.013	28.007	-0.181	-0.181	0.000	0.000	0.000	0.000
109	A	107	HIS	0	0.043	0.030	31.002	0.344	0.344	0.000	0.000	0.000	0.000
110	A	108	ALA	0	0.018	-0.002	32.360	-0.169	-0.169	0.000	0.000	0.000	0.000
111	A	109	LYS	1	0.905	0.951	33.743	8.670	8.670	0.000	0.000	0.000	0.000
112	A	110	LEU	0	0.037	0.057	26.124	-0.077	-0.077	0.000	0.000	0.000	0.000
113	A	111	LYS	1	0.994	1.000	28.656	9.678	9.678	0.000	0.000	0.000	0.000
114	A	112	GLN	0	0.030	0.002	29.001	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	113	SER	0	-0.027	-0.025	28.989	0.191	0.191	0.000	0.000	0.000	0.000
116	A	114	ILE	0	0.021	0.015	23.568	-0.114	-0.114	0.000	0.000	0.000	0.000
117	A	115	GLU	-1	-0.921	-0.966	25.723	-10.349	-10.349	0.000	0.000	0.000	0.000
118	A	116	LYS	1	0.897	0.951	27.978	9.403	9.403	0.000	0.000	0.000	0.000
119	A	117	LEU	0	0.023	0.012	24.115	0.075	0.075	0.000	0.000	0.000	0.000
120	A	118	GLN	0	-0.046	-0.037	21.026	0.253	0.253	0.000	0.000	0.000	0.000
121	A	119	ASN	0	-0.029	-0.016	24.122	-0.226	-0.226	0.000	0.000	0.000	0.000
122	A	120	ALA	0	-0.047	-0.011	26.303	0.274	0.274	0.000	0.000	0.000	0.000
123	A	121	ASN	0	-0.086	-0.049	22.046	-0.176	-0.176	0.000	0.000	0.000	0.000
124	A	122	ILE	0	-0.015	0.013	21.041	-0.412	-0.412	0.000	0.000	0.000	0.000
125	A	123	GLU	-1	-0.870	-0.925	14.067	-19.888	-19.888	0.000	0.000	0.000	0.000
126	A	124	VAL	0	0.004	-0.009	18.422	0.388	0.388	0.000	0.000	0.000	0.000
127	A	125	SER	0	-0.008	-0.003	17.127	-0.856	-0.856	0.000	0.000	0.000	0.000
128	A	126	LEU	0	0.004	0.000	18.780	1.057	1.057	0.000	0.000	0.000	0.000
129	A	127	PHE	0	0.006	0.019	19.531	-0.806	-0.806	0.000	0.000	0.000	0.000
130	A	128	ILE	0	0.010	0.002	18.624	0.927	0.927	0.000	0.000	0.000	0.000
131	A	129	ASN	0	0.074	0.008	20.792	-0.542	-0.542	0.000	0.000	0.000	0.000
132	A	130	PRO	0	-0.007	0.001	18.699	-0.364	-0.364	0.000	0.000	0.000	0.000
133	A	131	SER	0	0.009	-0.005	20.273	0.295	0.295	0.000	0.000	0.000	0.000
134	A	132	LEU	0	0.045	0.008	19.360	-0.591	-0.591	0.000	0.000	0.000	0.000
135	A	133	GLU	-1	-0.811	-0.902	21.820	-12.824	-12.824	0.000	0.000	0.000	0.000
136	A	134	ASP	-1	-0.824	-0.915	23.450	-12.171	-12.171	0.000	0.000	0.000	0.000
137	A	135	ILE	0	-0.015	0.007	17.146	-0.279	-0.279	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.912	-0.967	20.492	-14.004	-14.004	0.000	0.000	0.000	0.000
139	A	137	LYS	1	0.828	0.912	22.655	11.649	11.649	0.000	0.000	0.000	0.000
140	A	138	SER	0	-0.001	-0.025	20.302	0.247	0.247	0.000	0.000	0.000	0.000
141	A	139	LYS	1	0.878	0.955	17.894	16.993	16.993	0.000	0.000	0.000	0.000
142	A	140	ILE	0	-0.047	-0.017	21.418	0.294	0.294	0.000	0.000	0.000	0.000
143	A	141	LEU	0	-0.076	-0.047	24.166	0.462	0.462	0.000	0.000	0.000	0.000
144	A	142	LYS	1	0.918	0.960	22.166	11.908	11.908	0.000	0.000	0.000	0.000
145	A	143	ALA	0	0.029	0.043	19.863	-0.152	-0.152	0.000	0.000	0.000	0.000
146	A	144	GLN	0	0.041	0.028	15.463	-0.384	-0.384	0.000	0.000	0.000	0.000
147	A	145	PHE	0	0.004	-0.013	10.740	-1.844	-1.844	0.000	0.000	0.000	0.000
148	A	146	ILE	0	-0.015	0.002	14.806	1.411	1.411	0.000	0.000	0.000	0.000
149	A	147	GLU	-1	-0.868	-0.927	14.723	-20.120	-20.120	0.000	0.000	0.000	0.000
150	A	148	LEU	0	-0.008	-0.008	13.785	1.199	1.199	0.000	0.000	0.000	0.000
151	A	149	HIS	0	0.017	0.007	17.032	-1.007	-1.007	0.000	0.000	0.000	0.000
152	A	150	THR	0	0.018	-0.015	15.733	-0.124	-0.124	0.000	0.000	0.000	0.000
153	A	151	GLY	0	0.012	0.008	19.081	0.212	0.212	0.000	0.000	0.000	0.000
154	A	152	HIS	0	0.012	0.016	22.609	0.452	0.452	0.000	0.000	0.000	0.000
155	A	153	TYR	0	0.020	-0.017	17.085	0.188	0.188	0.000	0.000	0.000	0.000
156	A	154	ALA	0	-0.031	-0.008	20.523	0.167	0.167	0.000	0.000	0.000	0.000
157	A	155	ASN	0	0.000	-0.004	21.793	0.201	0.201	0.000	0.000	0.000	0.000
158	A	156	LEU	0	0.008	0.009	23.899	0.417	0.417	0.000	0.000	0.000	0.000
159	A	157	HIS	0	-0.002	-0.001	20.158	0.565	0.565	0.000	0.000	0.000	0.000
160	A	158	ASN	0	0.012	-0.013	23.486	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	159	ALA	0	0.017	0.029	25.828	0.378	0.378	0.000	0.000	0.000	0.000
162	A	160	LEU	0	-0.035	0.003	25.237	0.380	0.380	0.000	0.000	0.000	0.000
163	A	161	PHE	0	-0.098	-0.053	23.158	0.269	0.269	0.000	0.000	0.000	0.000
164	A	162	SER	0	-0.064	-0.049	26.703	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	163	ASN	0	0.026	0.004	28.705	-0.050	-0.050	0.000	0.000	0.000	0.000
166	A	164	ILE	0	0.025	0.020	29.426	0.346	0.346	0.000	0.000	0.000	0.000
167	A	165	SER	0	0.071	0.033	32.241	0.129	0.129	0.000	0.000	0.000	0.000
168	A	166	HIS	0	-0.049	-0.011	34.560	0.400	0.400	0.000	0.000	0.000	0.000
169	A	167	THR	0	-0.059	-0.041	34.559	0.126	0.126	0.000	0.000	0.000	0.000
170	A	168	ALA	0	0.025	0.003	37.179	0.013	0.013	0.000	0.000	0.000	0.000
171	A	169	PHE	0	-0.038	-0.024	33.083	0.055	0.055	0.000	0.000	0.000	0.000
172	A	170	ALA	0	-0.014	0.017	33.366	-0.311	-0.311	0.000	0.000	0.000	0.000
173	A	171	LEU	0	-0.012	-0.009	29.725	0.216	0.216	0.000	0.000	0.000	0.000
174	A	172	LYS	1	0.957	0.982	33.955	8.326	8.326	0.000	0.000	0.000	0.000
175	A	173	GLU	-1	-0.849	-0.933	32.618	-9.424	-9.424	0.000	0.000	0.000	0.000
176	A	174	LEU	0	-0.065	-0.037	28.474	-0.196	-0.196	0.000	0.000	0.000	0.000
177	A	175	ASP	-1	-0.949	-0.952	32.842	-8.383	-8.383	0.000	0.000	0.000	0.000
178	A	176	GLN	0	-0.038	-0.034	33.119	0.196	0.196	0.000	0.000	0.000	0.000
179	A	177	ASP	-1	-0.810	-0.887	35.265	-9.137	-9.137	0.000	0.000	0.000	0.000
180	A	178	LYS	1	0.964	0.979	30.036	10.112	10.112	0.000	0.000	0.000	0.000
181	A	179	LYS	1	0.968	0.984	31.100	8.757	8.757	0.000	0.000	0.000	0.000
182	A	180	THR	0	-0.021	-0.029	31.053	-0.324	-0.324	0.000	0.000	0.000	0.000
183	A	181	LEU	0	0.023	0.014	29.330	-0.421	-0.421	0.000	0.000	0.000	0.000
184	A	182	GLN	0	-0.030	-0.020	26.919	-0.220	-0.220	0.000	0.000	0.000	0.000
185	A	183	ALA	0	0.030	0.020	26.003	-0.521	-0.521	0.000	0.000	0.000	0.000
186	A	184	GLN	0	-0.029	-0.019	26.295	-0.164	-0.164	0.000	0.000	0.000	0.000
187	A	185	PHE	0	0.023	0.006	19.779	-0.619	-0.619	0.000	0.000	0.000	0.000
188	A	186	GLU	-1	-0.949	-0.976	21.624	-13.475	-13.475	0.000	0.000	0.000	0.000
189	A	187	LYS	1	0.959	0.984	21.097	11.027	11.027	0.000	0.000	0.000	0.000
190	A	188	GLU	-1	-0.886	-0.944	20.552	-14.665	-14.665	0.000	0.000	0.000	0.000
191	A	189	LEU	0	-0.021	-0.020	14.885	-0.848	-0.848	0.000	0.000	0.000	0.000
192	A	190	GLN	0	-0.015	-0.015	16.490	-0.916	-0.916	0.000	0.000	0.000	0.000
193	A	191	ASN	0	-0.027	-0.019	17.456	-0.931	-0.931	0.000	0.000	0.000	0.000
194	A	192	LEU	0	0.018	0.014	14.788	-0.599	-0.599	0.000	0.000	0.000	0.000
195	A	193	GLU	-1	-0.827	-0.916	11.726	-26.821	-26.821	0.000	0.000	0.000	0.000
196	A	194	LEU	0	-0.029	-0.016	13.475	-1.095	-1.095	0.000	0.000	0.000	0.000
197	A	195	CYS	0	-0.013	0.007	16.080	0.107	0.107	0.000	0.000	0.000	0.000
198	A	196	ALA	0	0.001	0.001	10.523	-0.336	-0.336	0.000	0.000	0.000	0.000
199	A	197	LYS	1	0.763	0.862	11.129	24.952	24.952	0.000	0.000	0.000	0.000
200	A	198	LYS	1	0.907	0.954	12.988	16.147	16.147	0.000	0.000	0.000	0.000
201	A	199	GLY	0	0.027	-0.001	14.293	0.570	0.570	0.000	0.000	0.000	0.000
202	A	200	LEU	0	-0.003	-0.004	8.137	-0.248	-0.248	0.000	0.000	0.000	0.000
203	A	201	GLU	-1	-0.898	-0.928	12.031	-17.367	-17.367	0.000	0.000	0.000	0.000
204	A	202	LEU	0	-0.020	0.000	15.040	1.017	1.017	0.000	0.000	0.000	0.000
205	A	203	GLY	0	-0.027	-0.016	13.415	0.953	0.953	0.000	0.000	0.000	0.000
206	A	204	LEU	0	-0.054	-0.017	14.253	0.373	0.373	0.000	0.000	0.000	0.000
207	A	205	LYS	1	0.906	0.958	7.622	29.064	29.064	0.000	0.000	0.000	0.000
208	A	206	VAL	0	0.036	0.024	10.218	2.038	2.038	0.000	0.000	0.000	0.000
209	A	207	ALA	0	0.037	0.025	9.979	-3.564	-3.564	0.000	0.000	0.000	0.000
210	A	208	ALA	0	0.012	0.002	12.325	1.007	1.007	0.000	0.000	0.000	0.000
211	A	209	GLY	0	0.090	0.036	14.269	-0.617	-0.617	0.000	0.000	0.000	0.000
212	A	210	HIS	0	0.048	0.030	16.631	0.423	0.423	0.000	0.000	0.000	0.000
213	A	211	GLY	0	0.037	0.019	19.933	-0.241	-0.241	0.000	0.000	0.000	0.000
214	A	212	LEU	0	-0.016	0.016	14.641	0.203	0.203	0.000	0.000	0.000	0.000
215	A	213	ASN	0	0.040	0.026	18.674	0.151	0.151	0.000	0.000	0.000	0.000
216	A	214	TYR	0	0.025	-0.021	18.275	-0.469	-0.469	0.000	0.000	0.000	0.000
217	A	215	LYS	1	0.860	0.932	19.184	13.262	13.262	0.000	0.000	0.000	0.000
218	A	216	ASN	0	0.035	0.020	18.826	-1.324	-1.324	0.000	0.000	0.000	0.000
219	A	217	VAL	0	0.094	0.057	13.005	-0.565	-0.565	0.000	0.000	0.000	0.000
220	A	218	LYS	1	0.940	0.973	13.381	16.047	16.047	0.000	0.000	0.000	0.000
221	A	219	PRO	0	-0.049	-0.029	12.648	-1.571	-1.571	0.000	0.000	0.000	0.000
222	A	220	VAL	0	0.065	0.034	11.282	-1.153	-1.153	0.000	0.000	0.000	0.000
223	A	221	VAL	0	0.015	0.021	7.964	-2.430	-2.430	0.000	0.000	0.000	0.000
224	A	222	LYS	1	0.921	0.967	7.267	16.840	16.840	0.000	0.000	0.000	0.000
225	A	223	ILE	0	0.008	0.028	8.614	-1.071	-1.071	0.000	0.000	0.000	0.000
228	A	226	ILE	0	0.004	0.026	7.169	2.043	2.043	0.000	0.000	0.000	0.000
229	A	227	CYS	0	-0.111	-0.057	5.622	-5.987	-5.987	0.000	0.000	0.000	0.000
230	A	228	GLU	-1	-0.768	-0.863	6.594	-24.425	-24.425	0.000	0.000	0.000	0.000
231	A	229	LEU	0	-0.030	-0.020	9.755	1.109	1.109	0.000	0.000	0.000	0.000
232	A	230	ASN	0	0.025	0.000	12.572	0.738	0.738	0.000	0.000	0.000	0.000
233	A	231	ILE	0	-0.001	-0.007	14.802	0.692	0.692	0.000	0.000	0.000	0.000
234	A	232	GLY	0	0.082	0.043	18.282	0.141	0.141	0.000	0.000	0.000	0.000
235	A	233	GLN	0	-0.028	-0.009	21.948	-0.203	-0.203	0.000	0.000	0.000	0.000
236	A	234	SER	0	-0.008	-0.024	20.389	0.361	0.361	0.000	0.000	0.000	0.000
237	A	235	ILE	0	0.034	0.023	17.728	0.299	0.299	0.000	0.000	0.000	0.000
238	A	236	VAL	0	0.009	0.002	22.283	0.407	0.407	0.000	0.000	0.000	0.000
239	A	237	ALA	0	0.002	0.014	25.810	0.410	0.410	0.000	0.000	0.000	0.000
240	A	238	ARG	1	0.825	0.892	23.012	13.063	13.063	0.000	0.000	0.000	0.000
241	A	239	SER	0	-0.061	-0.047	25.161	0.347	0.347	0.000	0.000	0.000	0.000
242	A	240	VAL	0	0.000	0.004	26.570	0.278	0.278	0.000	0.000	0.000	0.000
243	A	241	PHE	0	-0.060	-0.025	28.317	0.331	0.331	0.000	0.000	0.000	0.000
244	A	242	THR	0	-0.045	-0.033	24.348	0.223	0.223	0.000	0.000	0.000	0.000
245	A	243	GLY	0	0.070	0.048	26.688	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	244	LEU	0	0.002	-0.015	22.842	-0.449	-0.449	0.000	0.000	0.000	0.000
247	A	245	GLN	0	0.050	0.025	20.974	-0.446	-0.446	0.000	0.000	0.000	0.000
248	A	246	ASN	0	-0.019	-0.014	20.327	-1.028	-1.028	0.000	0.000	0.000	0.000
249	A	247	ALA	0	0.032	0.034	20.672	-0.691	-0.691	0.000	0.000	0.000	0.000
250	A	248	ILE	0	0.027	0.026	16.531	-0.769	-0.769	0.000	0.000	0.000	0.000
251	A	249	LEU	0	0.004	0.002	15.864	-1.223	-1.223	0.000	0.000	0.000	0.000
252	A	250	GLU	-1	-0.800	-0.879	16.317	-14.558	-14.558	0.000	0.000	0.000	0.000
253	A	251	MET	0	-0.033	-0.014	14.561	-0.877	-0.877	0.000	0.000	0.000	0.000
254	A	252	LYS	1	0.816	0.889	10.774	20.851	20.851	0.000	0.000	0.000	0.000
255	A	253	GLU	-1	-0.857	-0.905	11.597	-22.765	-22.765	0.000	0.000	0.000	0.000
256	A	254	LEU	0	-0.074	-0.046	12.003	-1.032	-1.032	0.000	0.000	0.000	0.000
257	A	255	ILE	0	-0.013	-0.002	9.153	-0.426	-0.426	0.000	0.000	0.000	0.000
258	A	256	LYS	1	0.792	0.892	7.283	17.833	17.833	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ASN)