FMO DATABASE

FMODB ID: N8L5Q

Calculation Name: 4JUU-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JUU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8P833

Base Structure: X-ray

Registration Date: 2025-10-04

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	315
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4229444.978924
FMO2-HF: Nuclear repulsion	4112627.598623
FMO2-HF: Total energy	-116817.380301
FMO2-MP2: Total energy	-117156.439562

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:-2:PHE)

Summations of interaction energy for fragment #1(A:-2:PHE)

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.
-138.379	-133.377	6.607	-3.436	-8.173	-0.028

Interaction energy analysis for fragmet #1(A:-2:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.896

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	0	SER	0	0.009	0.007	3.843	6.951	9.261	-0.026	-1.097	-1.186	-0.004
4	A	1	MET	0	-0.011	0.005	2.762	-6.927	-5.516	3.704	-1.675	-3.440	-0.020
5	A	2	HIS	0	0.060	0.042	5.321	-1.559	-1.549	-0.001	-0.002	-0.008	0.000
302	A	299	LEU	0	-0.017	-0.010	2.554	-4.129	-2.858	2.930	-0.662	-3.539	-0.004
6	A	3	THR	0	-0.014	-0.012	5.464	-4.165	-4.165	0.000	0.000	0.000	0.000
7	A	4	ILE	0	-0.004	0.005	7.284	2.397	2.397	0.000	0.000	0.000	0.000
8	A	5	ASP	-1	-0.861	-0.912	10.171	-26.680	-26.680	0.000	0.000	0.000	0.000
9	A	6	VAL	0	0.002	-0.016	11.713	1.792	1.792	0.000	0.000	0.000	0.000
10	A	7	ILE	0	-0.029	-0.017	13.858	-0.724	-0.724	0.000	0.000	0.000	0.000
11	A	8	ASP	-1	-0.786	-0.845	15.236	-17.177	-17.177	0.000	0.000	0.000	0.000
12	A	9	SER	0	0.007	-0.004	17.782	0.388	0.388	0.000	0.000	0.000	0.000
13	A	10	HIS	0	0.005	0.007	21.213	0.114	0.114	0.000	0.000	0.000	0.000
14	A	11	THR	0	0.003	-0.017	24.373	0.071	0.071	0.000	0.000	0.000	0.000
15	A	12	ALA	0	-0.007	-0.003	28.023	0.134	0.134	0.000	0.000	0.000	0.000
16	A	13	GLY	0	0.032	0.028	27.148	0.289	0.289	0.000	0.000	0.000	0.000
17	A	14	GLU	-1	-0.819	-0.903	26.487	-10.835	-10.835	0.000	0.000	0.000	0.000
18	A	15	PRO	0	-0.005	-0.001	21.920	-0.089	-0.089	0.000	0.000	0.000	0.000
19	A	16	THR	0	-0.068	-0.039	22.470	0.489	0.489	0.000	0.000	0.000	0.000
20	A	17	ARG	1	0.770	0.836	15.262	17.518	17.518	0.000	0.000	0.000	0.000
21	A	18	VAL	0	0.008	0.002	19.348	0.257	0.257	0.000	0.000	0.000	0.000
22	A	19	VAL	0	-0.017	-0.012	15.372	-0.927	-0.927	0.000	0.000	0.000	0.000
23	A	20	LEU	0	-0.056	-0.031	15.491	0.859	0.859	0.000	0.000	0.000	0.000
24	A	21	ALA	0	-0.014	-0.012	13.492	0.660	0.660	0.000	0.000	0.000	0.000
25	A	22	GLY	0	0.038	0.010	11.940	-0.818	-0.818	0.000	0.000	0.000	0.000
26	A	23	PHE	0	-0.019	-0.005	12.899	-0.626	-0.626	0.000	0.000	0.000	0.000
27	A	24	PRO	0	-0.024	-0.006	15.607	0.291	0.291	0.000	0.000	0.000	0.000
28	A	25	ASP	-1	-0.889	-0.942	18.104	-12.149	-12.149	0.000	0.000	0.000	0.000
29	A	26	LEU	0	-0.048	-0.030	21.573	0.206	0.206	0.000	0.000	0.000	0.000
30	A	27	GLY	0	0.005	0.009	24.463	0.466	0.466	0.000	0.000	0.000	0.000
31	A	28	ASP	-1	-0.936	-0.980	27.360	-9.837	-9.837	0.000	0.000	0.000	0.000
32	A	29	GLY	0	0.025	0.026	30.376	0.275	0.275	0.000	0.000	0.000	0.000
33	A	30	ASP	-1	-0.804	-0.893	31.410	-9.115	-9.115	0.000	0.000	0.000	0.000
34	A	31	LEU	0	0.055	0.016	28.334	-0.309	-0.309	0.000	0.000	0.000	0.000
35	A	32	ALA	0	-0.029	-0.002	29.950	-0.259	-0.259	0.000	0.000	0.000	0.000
36	A	33	GLN	0	-0.006	-0.009	31.198	-0.191	-0.191	0.000	0.000	0.000	0.000
37	A	34	CYS	0	-0.030	0.000	26.595	-0.286	-0.286	0.000	0.000	0.000	0.000
38	A	35	ARG	1	0.894	0.942	26.507	9.143	9.143	0.000	0.000	0.000	0.000
39	A	36	GLU	-1	-0.800	-0.872	27.401	-9.831	-9.831	0.000	0.000	0.000	0.000
40	A	37	ARG	1	0.830	0.937	24.308	11.736	11.736	0.000	0.000	0.000	0.000
41	A	38	PHE	0	-0.020	-0.019	19.929	-0.389	-0.389	0.000	0.000	0.000	0.000
42	A	39	ARG	1	0.815	0.862	23.779	9.551	9.551	0.000	0.000	0.000	0.000
43	A	40	SER	0	-0.074	-0.047	26.301	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	41	ASP	-1	-0.803	-0.886	23.684	-11.510	-11.510	0.000	0.000	0.000	0.000
45	A	42	PHE	0	-0.049	-0.033	19.241	-0.633	-0.633	0.000	0.000	0.000	0.000
46	A	43	ASP	-1	-0.727	-0.802	19.866	-13.054	-13.054	0.000	0.000	0.000	0.000
47	A	44	HIS	0	0.017	0.004	17.345	0.284	0.284	0.000	0.000	0.000	0.000
48	A	45	TRP	0	0.015	-0.008	12.546	-1.126	-1.126	0.000	0.000	0.000	0.000
49	A	46	ARG	1	0.756	0.859	16.643	12.103	12.103	0.000	0.000	0.000	0.000
50	A	47	SER	0	0.033	-0.010	18.401	0.017	0.017	0.000	0.000	0.000	0.000
51	A	48	ALA	0	-0.039	-0.009	13.052	-0.369	-0.369	0.000	0.000	0.000	0.000
52	A	49	ILE	0	-0.026	-0.017	13.748	-1.171	-1.171	0.000	0.000	0.000	0.000
53	A	50	ALA	0	-0.007	-0.005	15.460	-0.050	-0.050	0.000	0.000	0.000	0.000
54	A	51	CYS	0	-0.011	0.020	18.254	0.756	0.756	0.000	0.000	0.000	0.000
55	A	52	GLU	-1	-0.920	-0.920	16.826	-14.842	-14.842	0.000	0.000	0.000	0.000
56	A	53	PRO	0	0.011	-0.012	12.314	0.089	0.089	0.000	0.000	0.000	0.000
57	A	54	ARG	1	0.806	0.903	9.081	23.869	23.869	0.000	0.000	0.000	0.000
58	A	55	GLY	0	-0.019	0.004	13.987	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	56	SER	0	0.005	0.005	17.748	0.289	0.289	0.000	0.000	0.000	0.000
60	A	57	ASP	-1	-0.842	-0.925	21.066	-11.637	-11.637	0.000	0.000	0.000	0.000
61	A	58	THR	0	-0.049	-0.025	23.676	0.335	0.335	0.000	0.000	0.000	0.000
62	A	59	MET	0	-0.084	-0.019	18.364	0.099	0.099	0.000	0.000	0.000	0.000
63	A	60	VAL	0	0.010	0.001	22.591	0.146	0.146	0.000	0.000	0.000	0.000
64	A	61	GLY	0	0.006	0.009	20.489	-0.441	-0.441	0.000	0.000	0.000	0.000
65	A	62	ALA	0	-0.002	-0.021	20.893	0.728	0.728	0.000	0.000	0.000	0.000
66	A	63	LEU	0	0.009	0.016	18.955	-0.534	-0.534	0.000	0.000	0.000	0.000
67	A	64	LEU	0	0.012	0.003	21.085	0.700	0.700	0.000	0.000	0.000	0.000
68	A	65	LEU	0	-0.005	-0.003	22.254	-0.358	-0.358	0.000	0.000	0.000	0.000
69	A	66	PRO	0	0.009	-0.002	24.320	0.283	0.283	0.000	0.000	0.000	0.000
70	A	67	PRO	0	-0.026	0.010	27.340	0.024	0.024	0.000	0.000	0.000	0.000
71	A	68	ARG	1	0.782	0.859	27.712	10.398	10.398	0.000	0.000	0.000	0.000
72	A	69	ASP	-1	-0.774	-0.829	33.719	-7.918	-7.918	0.000	0.000	0.000	0.000
73	A	70	PRO	0	-0.011	-0.011	34.889	-0.181	-0.181	0.000	0.000	0.000	0.000
74	A	71	SER	0	-0.086	-0.067	36.572	0.049	0.049	0.000	0.000	0.000	0.000
75	A	72	ALA	0	-0.045	-0.018	32.755	0.008	0.008	0.000	0.000	0.000	0.000
76	A	73	CYS	0	-0.080	-0.044	30.744	-0.123	-0.123	0.000	0.000	0.000	0.000
77	A	74	THR	0	-0.001	-0.024	26.259	-0.487	-0.487	0.000	0.000	0.000	0.000
78	A	75	GLY	0	0.048	0.036	27.945	0.427	0.427	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.054	-0.015	24.762	-0.497	-0.497	0.000	0.000	0.000	0.000
80	A	77	ILE	0	0.022	0.011	24.483	0.455	0.455	0.000	0.000	0.000	0.000
81	A	78	PHE	0	-0.015	-0.009	24.238	-0.503	-0.503	0.000	0.000	0.000	0.000
82	A	79	PHE	0	-0.012	-0.010	18.655	0.261	0.261	0.000	0.000	0.000	0.000
83	A	80	ASN	0	0.066	0.033	23.139	-0.261	-0.261	0.000	0.000	0.000	0.000
84	A	81	ASN	0	0.045	0.011	22.103	0.028	0.028	0.000	0.000	0.000	0.000
85	A	82	VAL	0	0.028	0.022	23.083	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	83	GLY	0	0.011	0.007	25.945	0.219	0.219	0.000	0.000	0.000	0.000
87	A	84	TYR	0	-0.039	-0.052	23.404	-0.312	-0.312	0.000	0.000	0.000	0.000
88	A	85	LEU	0	0.001	0.003	27.594	0.390	0.390	0.000	0.000	0.000	0.000
89	A	86	GLY	0	0.016	0.004	30.085	0.034	0.034	0.000	0.000	0.000	0.000
90	A	87	MET	0	0.005	0.000	30.935	-0.238	-0.238	0.000	0.000	0.000	0.000
91	A	88	CYS	0	0.008	0.016	28.063	0.055	0.055	0.000	0.000	0.000	0.000
92	A	89	GLY	0	0.027	0.035	30.840	-0.109	-0.109	0.000	0.000	0.000	0.000
93	A	90	HIS	0	0.083	0.014	26.573	0.351	0.351	0.000	0.000	0.000	0.000
94	A	91	GLY	0	0.080	0.047	26.778	-0.220	-0.220	0.000	0.000	0.000	0.000
95	A	92	THR	0	-0.044	-0.044	27.109	-0.274	-0.274	0.000	0.000	0.000	0.000
96	A	93	ILE	0	0.024	0.010	29.217	-0.090	-0.090	0.000	0.000	0.000	0.000
97	A	94	GLY	0	0.062	0.038	25.524	-0.097	-0.097	0.000	0.000	0.000	0.000
98	A	95	VAL	0	-0.019	0.000	24.442	-0.411	-0.411	0.000	0.000	0.000	0.000
99	A	96	VAL	0	-0.003	-0.002	25.690	-0.156	-0.156	0.000	0.000	0.000	0.000
100	A	97	ARG	1	0.802	0.877	26.033	10.868	10.868	0.000	0.000	0.000	0.000
101	A	98	THR	0	0.009	-0.001	20.554	-0.387	-0.387	0.000	0.000	0.000	0.000
102	A	99	LEU	0	-0.034	-0.028	22.987	-0.308	-0.308	0.000	0.000	0.000	0.000
103	A	100	ALA	0	-0.009	0.001	25.135	0.013	0.013	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.860	-0.922	22.611	-12.006	-12.006	0.000	0.000	0.000	0.000
105	A	102	LEU	0	-0.090	-0.036	18.407	-0.457	-0.457	0.000	0.000	0.000	0.000
106	A	103	GLY	0	-0.007	-0.002	22.287	-0.070	-0.070	0.000	0.000	0.000	0.000
107	A	104	ARG	1	0.896	0.947	19.598	14.041	14.041	0.000	0.000	0.000	0.000
108	A	105	ILE	0	-0.053	-0.020	26.651	0.353	0.353	0.000	0.000	0.000	0.000
109	A	106	ALA	0	0.050	0.034	29.680	-0.139	-0.139	0.000	0.000	0.000	0.000
110	A	107	PRO	0	0.037	0.015	32.407	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	108	GLY	0	0.013	0.014	34.795	0.095	0.095	0.000	0.000	0.000	0.000
112	A	109	GLN	0	-0.028	-0.023	36.434	-0.165	-0.165	0.000	0.000	0.000	0.000
113	A	110	HIS	1	0.828	0.902	33.445	8.853	8.853	0.000	0.000	0.000	0.000
114	A	111	ARG	1	0.944	0.972	34.456	8.138	8.138	0.000	0.000	0.000	0.000
115	A	112	ILE	0	0.034	0.025	29.404	-0.257	-0.257	0.000	0.000	0.000	0.000
116	A	113	GLU	-1	-0.751	-0.864	31.599	-9.113	-9.113	0.000	0.000	0.000	0.000
117	A	114	THR	0	-0.003	-0.016	30.521	-0.365	-0.365	0.000	0.000	0.000	0.000
118	A	115	PRO	0	0.006	-0.012	29.546	0.259	0.259	0.000	0.000	0.000	0.000
119	A	116	VAL	0	-0.057	-0.019	32.315	0.174	0.174	0.000	0.000	0.000	0.000
120	A	117	GLY	0	0.041	0.034	35.169	0.267	0.267	0.000	0.000	0.000	0.000
121	A	118	THR	0	-0.084	-0.072	35.074	-0.290	-0.290	0.000	0.000	0.000	0.000
122	A	119	VAL	0	-0.003	0.011	34.340	0.262	0.262	0.000	0.000	0.000	0.000
123	A	120	GLY	0	0.009	0.009	36.174	-0.102	-0.102	0.000	0.000	0.000	0.000
124	A	121	VAL	0	0.008	-0.007	33.106	-0.061	-0.061	0.000	0.000	0.000	0.000
125	A	122	ALA	0	-0.015	-0.007	36.392	0.105	0.105	0.000	0.000	0.000	0.000
126	A	123	LEU	0	-0.026	0.008	30.883	-0.115	-0.115	0.000	0.000	0.000	0.000
127	A	124	ALA	0	0.029	0.014	34.730	0.186	0.186	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.900	-0.971	34.288	-8.339	-8.339	0.000	0.000	0.000	0.000
129	A	126	ASP	-1	-0.874	-0.914	33.862	-8.533	-8.533	0.000	0.000	0.000	0.000
130	A	127	GLY	0	-0.024	-0.007	30.913	-0.228	-0.228	0.000	0.000	0.000	0.000
131	A	128	THR	0	-0.044	-0.039	31.549	-0.223	-0.223	0.000	0.000	0.000	0.000
132	A	129	VAL	0	-0.014	-0.015	30.873	0.026	0.026	0.000	0.000	0.000	0.000
133	A	130	SER	0	-0.029	-0.020	34.153	0.154	0.154	0.000	0.000	0.000	0.000
134	A	131	ILE	0	-0.030	-0.025	33.825	-0.185	-0.185	0.000	0.000	0.000	0.000
135	A	132	ASP	-1	-0.894	-0.944	37.088	-7.352	-7.352	0.000	0.000	0.000	0.000
136	A	133	ASN	0	-0.086	-0.054	38.990	-0.381	-0.381	0.000	0.000	0.000	0.000
137	A	134	VAL	0	0.007	0.004	39.935	0.142	0.142	0.000	0.000	0.000	0.000
138	A	135	GLU	-1	-0.832	-0.906	42.476	-6.222	-6.222	0.000	0.000	0.000	0.000
139	A	136	SER	0	-0.054	-0.027	44.439	-0.123	-0.123	0.000	0.000	0.000	0.000
140	A	137	TYR	0	0.022	-0.013	46.651	0.185	0.185	0.000	0.000	0.000	0.000
141	A	138	ARG	1	0.826	0.877	49.056	5.688	5.688	0.000	0.000	0.000	0.000
142	A	139	HIS	0	-0.065	-0.025	50.761	0.161	0.161	0.000	0.000	0.000	0.000
143	A	140	ALA	0	0.016	0.001	52.419	0.129	0.129	0.000	0.000	0.000	0.000
144	A	141	ALA	0	-0.004	-0.005	53.067	-0.115	-0.115	0.000	0.000	0.000	0.000
145	A	142	GLY	0	-0.021	-0.010	54.599	0.085	0.085	0.000	0.000	0.000	0.000
146	A	143	VAL	0	-0.009	-0.001	52.783	0.100	0.100	0.000	0.000	0.000	0.000
147	A	144	GLU	-1	-0.798	-0.889	53.327	-5.558	-5.558	0.000	0.000	0.000	0.000
148	A	145	VAL	0	0.031	0.018	49.612	0.016	0.016	0.000	0.000	0.000	0.000
149	A	146	ASP	-1	-0.924	-0.965	52.527	-5.553	-5.553	0.000	0.000	0.000	0.000
150	A	147	VAL	0	0.011	0.013	46.963	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	148	PRO	0	0.023	0.001	48.106	0.073	0.073	0.000	0.000	0.000	0.000
152	A	149	GLY	0	-0.029	-0.015	47.900	-0.122	-0.122	0.000	0.000	0.000	0.000
153	A	150	HIS	0	-0.037	-0.019	44.996	-0.105	-0.105	0.000	0.000	0.000	0.000
154	A	151	GLY	0	0.007	0.008	49.924	0.105	0.105	0.000	0.000	0.000	0.000
155	A	152	ARG	1	0.811	0.881	52.013	5.247	5.247	0.000	0.000	0.000	0.000
156	A	153	VAL	0	-0.007	0.009	48.363	0.006	0.006	0.000	0.000	0.000	0.000
157	A	154	ARG	1	0.915	0.967	51.752	5.634	5.634	0.000	0.000	0.000	0.000
158	A	155	GLY	0	0.026	0.005	49.916	-0.109	-0.109	0.000	0.000	0.000	0.000
159	A	156	ASP	-1	-0.814	-0.881	50.170	-5.822	-5.822	0.000	0.000	0.000	0.000
160	A	157	VAL	0	-0.005	0.010	48.258	-0.160	-0.160	0.000	0.000	0.000	0.000
161	A	158	ALA	0	0.019	-0.002	47.167	0.133	0.133	0.000	0.000	0.000	0.000
162	A	159	TRP	0	-0.006	0.020	41.184	-0.188	-0.188	0.000	0.000	0.000	0.000
163	A	160	GLY	0	0.043	0.010	42.630	0.109	0.109	0.000	0.000	0.000	0.000
164	A	161	GLY	0	0.011	-0.007	39.897	-0.171	-0.171	0.000	0.000	0.000	0.000
165	A	162	ASN	0	-0.056	-0.024	36.461	-0.284	-0.284	0.000	0.000	0.000	0.000
166	A	163	TRP	0	0.064	0.049	40.407	0.195	0.195	0.000	0.000	0.000	0.000
167	A	164	PHE	0	0.002	0.002	38.572	-0.164	-0.164	0.000	0.000	0.000	0.000
168	A	165	PHE	0	0.026	0.031	43.911	0.156	0.156	0.000	0.000	0.000	0.000
169	A	166	ILE	0	-0.003	-0.007	44.851	-0.147	-0.147	0.000	0.000	0.000	0.000
170	A	167	THR	0	-0.003	-0.014	45.844	0.181	0.181	0.000	0.000	0.000	0.000
171	A	168	GLU	-1	-0.923	-0.967	46.703	-6.215	-6.215	0.000	0.000	0.000	0.000
172	A	169	GLN	0	-0.079	-0.040	48.760	0.095	0.095	0.000	0.000	0.000	0.000
173	A	170	ALA	0	0.040	0.014	44.384	-0.150	-0.150	0.000	0.000	0.000	0.000
174	A	171	PRO	0	-0.035	0.007	44.024	0.136	0.136	0.000	0.000	0.000	0.000
175	A	172	CYS	0	-0.016	0.003	41.450	0.007	0.007	0.000	0.000	0.000	0.000
176	A	173	ALA	0	-0.001	-0.002	41.668	0.015	0.015	0.000	0.000	0.000	0.000
177	A	174	LEU	0	0.053	0.029	39.979	-0.166	-0.166	0.000	0.000	0.000	0.000
178	A	175	GLY	0	0.067	0.016	36.868	-0.032	-0.032	0.000	0.000	0.000	0.000
179	A	176	LEU	0	0.010	0.012	29.030	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	177	ALA	0	-0.033	-0.024	33.366	-0.120	-0.120	0.000	0.000	0.000	0.000
181	A	178	GLN	0	0.032	0.012	34.899	-0.065	-0.065	0.000	0.000	0.000	0.000
182	A	179	GLN	0	0.013	0.018	30.493	0.192	0.192	0.000	0.000	0.000	0.000
183	A	180	ARG	1	0.965	0.990	28.662	9.447	9.447	0.000	0.000	0.000	0.000
184	A	181	GLU	-1	-0.884	-0.940	35.421	-7.017	-7.017	0.000	0.000	0.000	0.000
185	A	182	LEU	0	0.005	0.000	37.673	0.116	0.116	0.000	0.000	0.000	0.000
186	A	183	THR	0	0.015	0.009	34.001	0.026	0.026	0.000	0.000	0.000	0.000
187	A	184	ALA	0	-0.024	-0.003	37.035	0.063	0.063	0.000	0.000	0.000	0.000
188	A	185	TYR	0	-0.012	-0.023	39.403	0.158	0.158	0.000	0.000	0.000	0.000
189	A	186	THR	0	-0.018	-0.041	39.116	0.065	0.065	0.000	0.000	0.000	0.000
190	A	187	GLU	-1	-0.812	-0.920	38.471	-7.733	-7.733	0.000	0.000	0.000	0.000
191	A	188	ALA	0	-0.031	-0.011	40.563	0.128	0.128	0.000	0.000	0.000	0.000
192	A	189	ILE	0	-0.013	-0.013	43.978	0.152	0.152	0.000	0.000	0.000	0.000
193	A	190	ARG	1	0.827	0.906	37.022	8.007	8.007	0.000	0.000	0.000	0.000
194	A	191	LEU	0	-0.005	-0.005	41.425	0.129	0.129	0.000	0.000	0.000	0.000
195	A	192	ALA	0	-0.028	-0.011	44.970	0.133	0.133	0.000	0.000	0.000	0.000
196	A	193	LEU	0	-0.034	-0.025	45.933	0.146	0.146	0.000	0.000	0.000	0.000
197	A	194	GLU	-1	-0.893	-0.938	45.165	-6.674	-6.674	0.000	0.000	0.000	0.000
198	A	195	ALA	0	-0.058	-0.030	47.729	0.112	0.112	0.000	0.000	0.000	0.000
199	A	196	ALA	0	-0.061	-0.026	50.103	0.144	0.144	0.000	0.000	0.000	0.000
200	A	197	GLY	0	-0.023	-0.003	51.250	0.114	0.114	0.000	0.000	0.000	0.000
201	A	198	ILE	0	-0.072	-0.038	50.628	0.065	0.065	0.000	0.000	0.000	0.000
202	A	199	THR	0	0.013	0.005	48.527	-0.095	-0.095	0.000	0.000	0.000	0.000
203	A	200	GLY	0	-0.018	-0.023	47.679	0.079	0.079	0.000	0.000	0.000	0.000
204	A	201	GLU	-1	-0.938	-0.988	48.644	-6.039	-6.039	0.000	0.000	0.000	0.000
205	A	202	ALA	0	-0.043	-0.028	48.933	-0.122	-0.122	0.000	0.000	0.000	0.000
206	A	203	GLY	0	-0.005	0.013	49.826	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	204	GLY	0	-0.052	-0.017	45.778	-0.093	-0.093	0.000	0.000	0.000	0.000
208	A	205	GLU	-1	-0.775	-0.882	41.051	-7.515	-7.515	0.000	0.000	0.000	0.000
209	A	206	ILE	0	-0.038	-0.027	43.504	-0.080	-0.080	0.000	0.000	0.000	0.000
210	A	207	ASP	-1	-0.805	-0.886	38.153	-7.990	-7.990	0.000	0.000	0.000	0.000
211	A	208	HIS	1	0.778	0.882	35.705	7.930	7.930	0.000	0.000	0.000	0.000
212	A	209	ILE	0	0.010	0.015	39.611	0.228	0.228	0.000	0.000	0.000	0.000
213	A	210	GLU	-1	-0.874	-0.941	40.065	-7.561	-7.561	0.000	0.000	0.000	0.000
214	A	211	ILE	0	-0.016	0.006	41.359	0.198	0.198	0.000	0.000	0.000	0.000
215	A	212	SER	0	-0.005	-0.018	42.320	-0.123	-0.123	0.000	0.000	0.000	0.000
216	A	213	GLY	0	0.047	0.020	44.098	0.177	0.177	0.000	0.000	0.000	0.000
217	A	214	VAL	0	-0.004	0.003	45.040	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	215	ALA	0	0.015	0.014	41.672	-0.105	-0.105	0.000	0.000	0.000	0.000
219	A	216	PRO	0	-0.054	-0.035	40.668	0.155	0.155	0.000	0.000	0.000	0.000
220	A	217	ASP	-1	-0.847	-0.901	41.819	-6.959	-6.959	0.000	0.000	0.000	0.000
221	A	218	GLY	0	-0.016	-0.005	43.940	0.109	0.109	0.000	0.000	0.000	0.000
222	A	219	SER	0	-0.087	-0.072	44.491	0.133	0.133	0.000	0.000	0.000	0.000
223	A	220	GLY	0	-0.009	-0.002	47.175	0.085	0.085	0.000	0.000	0.000	0.000
224	A	221	ALA	0	-0.015	0.000	43.444	0.016	0.016	0.000	0.000	0.000	0.000
225	A	222	ALA	0	0.041	0.024	44.402	-0.046	-0.046	0.000	0.000	0.000	0.000
226	A	223	ARG	1	0.801	0.885	38.033	7.526	7.526	0.000	0.000	0.000	0.000
227	A	224	ASN	0	-0.059	-0.051	38.634	0.028	0.028	0.000	0.000	0.000	0.000
228	A	225	PHE	0	-0.030	-0.017	35.114	-0.212	-0.212	0.000	0.000	0.000	0.000
229	A	226	VAL	0	0.030	0.007	36.376	0.196	0.196	0.000	0.000	0.000	0.000
230	A	227	LEU	0	-0.027	0.002	34.975	-0.291	-0.291	0.000	0.000	0.000	0.000
231	A	228	CYS	0	-0.012	-0.015	32.678	0.151	0.151	0.000	0.000	0.000	0.000
232	A	229	PRO	0	0.030	0.008	34.096	-0.073	-0.073	0.000	0.000	0.000	0.000
233	A	230	GLY	0	0.001	0.008	31.314	0.096	0.096	0.000	0.000	0.000	0.000
234	A	231	LEU	0	0.006	-0.002	31.182	-0.246	-0.246	0.000	0.000	0.000	0.000
235	A	232	ALA	0	-0.002	0.018	28.926	0.008	0.008	0.000	0.000	0.000	0.000
236	A	233	TYR	0	-0.009	-0.013	29.731	0.078	0.078	0.000	0.000	0.000	0.000
237	A	234	ASP	-1	-0.748	-0.843	30.807	-9.710	-9.710	0.000	0.000	0.000	0.000
238	A	235	ARG	1	0.841	0.900	26.702	10.679	10.679	0.000	0.000	0.000	0.000
239	A	236	SER	0	-0.071	-0.041	30.595	0.178	0.178	0.000	0.000	0.000	0.000
240	A	237	PRO	0	-0.017	-0.030	32.424	0.099	0.099	0.000	0.000	0.000	0.000
241	A	238	CYS	0	-0.018	0.026	34.783	0.307	0.307	0.000	0.000	0.000	0.000
242	A	239	GLY	0	0.003	0.009	35.316	0.216	0.216	0.000	0.000	0.000	0.000
243	A	240	THR	0	0.009	-0.007	36.859	0.179	0.179	0.000	0.000	0.000	0.000
244	A	241	GLY	0	0.076	0.038	38.746	0.208	0.208	0.000	0.000	0.000	0.000
245	A	242	THR	0	-0.001	-0.015	39.035	0.247	0.247	0.000	0.000	0.000	0.000
246	A	243	SER	0	-0.022	-0.020	40.629	0.222	0.222	0.000	0.000	0.000	0.000
247	A	244	ALA	0	0.028	0.019	43.108	0.195	0.195	0.000	0.000	0.000	0.000
248	A	245	LYS	1	0.936	0.973	44.423	6.652	6.652	0.000	0.000	0.000	0.000
249	A	246	LEU	0	-0.033	-0.014	43.748	0.162	0.162	0.000	0.000	0.000	0.000
250	A	247	ALA	0	0.013	0.011	47.180	0.163	0.163	0.000	0.000	0.000	0.000
251	A	248	CYS	0	-0.063	-0.028	48.658	0.159	0.159	0.000	0.000	0.000	0.000
252	A	249	LEU	0	-0.048	-0.020	48.099	0.148	0.148	0.000	0.000	0.000	0.000
253	A	250	ALA	0	0.011	0.011	51.279	0.128	0.128	0.000	0.000	0.000	0.000
254	A	251	ALA	0	-0.039	-0.015	53.105	0.134	0.134	0.000	0.000	0.000	0.000
255	A	252	ASP	-1	-0.828	-0.884	54.765	-5.580	-5.580	0.000	0.000	0.000	0.000
256	A	253	GLY	0	-0.035	-0.014	56.250	0.093	0.093	0.000	0.000	0.000	0.000
257	A	254	LYS	1	0.799	0.892	53.054	5.852	5.852	0.000	0.000	0.000	0.000
258	A	255	LEU	0	0.019	0.019	48.382	-0.083	-0.083	0.000	0.000	0.000	0.000
259	A	256	ALA	0	0.011	0.022	52.909	0.033	0.033	0.000	0.000	0.000	0.000
260	A	257	GLU	-1	-0.815	-0.906	51.981	-5.978	-5.978	0.000	0.000	0.000	0.000
261	A	258	GLY	0	-0.062	-0.037	49.424	0.059	0.059	0.000	0.000	0.000	0.000
262	A	259	GLU	-1	-0.926	-0.946	49.350	-5.958	-5.958	0.000	0.000	0.000	0.000
263	A	260	ARG	1	0.843	0.908	42.973	6.911	6.911	0.000	0.000	0.000	0.000
264	A	261	TRP	0	0.028	0.006	43.851	0.149	0.149	0.000	0.000	0.000	0.000
265	A	262	LEU	0	-0.037	-0.021	41.053	-0.168	-0.168	0.000	0.000	0.000	0.000
266	A	263	GLN	0	0.006	0.020	39.992	0.274	0.274	0.000	0.000	0.000	0.000
267	A	264	GLN	0	0.091	0.038	38.010	-0.256	-0.256	0.000	0.000	0.000	0.000
268	A	265	GLY	0	0.108	0.063	35.344	0.137	0.137	0.000	0.000	0.000	0.000
269	A	266	ILE	0	-0.018	-0.005	32.842	0.076	0.076	0.000	0.000	0.000	0.000
270	A	267	LEU	0	-0.046	-0.032	28.894	0.028	0.028	0.000	0.000	0.000	0.000
271	A	268	GLY	0	-0.043	-0.011	33.237	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	269	SER	0	-0.048	-0.030	31.848	0.181	0.181	0.000	0.000	0.000	0.000
273	A	270	ALA	0	-0.003	-0.015	34.060	0.142	0.142	0.000	0.000	0.000	0.000
274	A	271	PHE	0	-0.012	-0.005	32.724	-0.281	-0.281	0.000	0.000	0.000	0.000
275	A	272	GLU	-1	-0.869	-0.930	37.485	-7.201	-7.201	0.000	0.000	0.000	0.000
276	A	273	GLY	0	0.003	-0.002	40.425	-0.146	-0.146	0.000	0.000	0.000	0.000
277	A	274	SER	0	-0.020	0.001	42.869	0.172	0.172	0.000	0.000	0.000	0.000
278	A	275	TYR	0	-0.015	-0.047	45.254	-0.126	-0.126	0.000	0.000	0.000	0.000
279	A	276	ARG	1	0.870	0.937	47.796	6.155	6.155	0.000	0.000	0.000	0.000
280	A	277	HIS	0	0.045	0.020	50.305	-0.102	-0.102	0.000	0.000	0.000	0.000
281	A	278	SER	0	-0.081	-0.063	49.974	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	279	GLY	0	0.027	0.022	52.040	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	280	ARG	1	0.866	0.944	51.930	6.065	6.065	0.000	0.000	0.000	0.000
284	A	281	GLY	0	-0.005	-0.010	51.346	0.024	0.024	0.000	0.000	0.000	0.000
285	A	282	ILE	0	-0.014	0.017	47.173	0.071	0.071	0.000	0.000	0.000	0.000
286	A	283	ALA	0	0.055	0.026	46.456	-0.113	-0.113	0.000	0.000	0.000	0.000
287	A	284	PRO	0	-0.027	-0.010	43.023	0.062	0.062	0.000	0.000	0.000	0.000
288	A	285	ARG	1	0.911	0.948	40.646	7.237	7.237	0.000	0.000	0.000	0.000
289	A	286	ILE	0	0.007	0.006	37.106	0.101	0.101	0.000	0.000	0.000	0.000
290	A	287	SER	0	-0.009	-0.001	36.922	-0.139	-0.139	0.000	0.000	0.000	0.000
291	A	288	GLY	0	0.037	0.019	34.176	0.114	0.114	0.000	0.000	0.000	0.000
292	A	289	HIS	0	-0.003	0.006	30.560	-0.126	-0.126	0.000	0.000	0.000	0.000
293	A	290	ALA	0	0.021	0.010	26.131	-0.061	-0.061	0.000	0.000	0.000	0.000
294	A	291	PHE	0	-0.023	-0.009	24.274	0.137	0.137	0.000	0.000	0.000	0.000
295	A	292	ILE	0	0.038	0.022	18.205	-0.215	-0.215	0.000	0.000	0.000	0.000
296	A	293	THR	0	-0.064	-0.036	18.612	0.114	0.114	0.000	0.000	0.000	0.000
297	A	294	ALA	0	0.008	0.005	13.129	-0.429	-0.429	0.000	0.000	0.000	0.000
298	A	295	ARG	1	0.950	0.982	11.731	20.990	20.990	0.000	0.000	0.000	0.000
299	A	296	SER	0	-0.010	-0.010	9.917	-1.111	-1.111	0.000	0.000	0.000	0.000
300	A	297	GLN	0	-0.047	-0.020	5.638	-3.423	-3.423	0.000	0.000	0.000	0.000
301	A	298	LEU	0	-0.008	-0.001	7.716	-1.611	-1.611	0.000	0.000	0.000	0.000
303	A	300	ILE	0	0.011	0.002	5.873	2.149	2.149	0.000	0.000	0.000	0.000
304	A	301	ASP	-1	-0.858	-0.936	6.216	-37.070	-37.070	0.000	0.000	0.000	0.000
305	A	302	PRO	0	-0.019	-0.022	7.813	2.686	2.686	0.000	0.000	0.000	0.000
306	A	303	ALA	0	-0.027	-0.008	9.986	2.172	2.172	0.000	0.000	0.000	0.000
307	A	304	ASP	-1	-0.877	-0.935	9.332	-22.143	-22.143	0.000	0.000	0.000	0.000
308	A	305	PRO	0	-0.024	-0.021	11.283	0.799	0.799	0.000	0.000	0.000	0.000
309	A	306	PHE	0	0.003	-0.001	13.625	1.177	1.177	0.000	0.000	0.000	0.000
310	A	307	ALA	0	-0.001	0.022	11.386	-0.324	-0.324	0.000	0.000	0.000	0.000
311	A	308	TRP	0	-0.023	-0.032	12.392	-0.757	-0.757	0.000	0.000	0.000	0.000
312	A	309	GLY	0	0.025	0.033	14.840	0.948	0.948	0.000	0.000	0.000	0.000
313	A	310	ILE	0	-0.047	-0.030	16.486	0.243	0.243	0.000	0.000	0.000	0.000
314	A	311	VAL	0	-0.053	-0.036	19.026	0.240	0.240	0.000	0.000	0.000	0.000
315	A	312	ALA	-1	-0.925	-0.946	22.435	-11.168	-11.168	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:PHE)