FMO DATABASE

FMODB ID: VN6G1

Calculation Name: 4X9L-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphomethylphosphonic acid adenylate ester | tetraethylene glycol

Ligand 3-letter code: ACP | PG4

Ligand of Interest (LOI):

PDB ID: 4X9L

Chain ID: A

ChEMBL ID:

UniProt ID: Q07078

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2492855.848114
FMO2-HF: Nuclear repulsion	2410085.534525
FMO2-HF: Total energy	-82770.313588
FMO2-MP2: Total energy	-83015.15313

3D Structure

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:ALA)

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

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.
-168.197	-163.495	2.349	-3.232	-3.819	-0.03

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.836 / q_NPA : 0.911

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	4	GLU	-1	-0.805	-0.904	2.542	-60.595	-55.996	2.350	-3.224	-3.725	-0.030
4	A	5	THR	0	-0.035	-0.013	4.853	4.346	4.449	-0.001	-0.008	-0.094	0.000
5	A	6	GLU	-1	-0.862	-0.913	8.145	-23.176	-23.176	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.023	-0.024	11.107	1.298	1.298	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.007	0.007	14.092	0.627	0.627	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.012	-0.005	17.697	0.115	0.115	0.000	0.000	0.000	0.000
9	A	10	PHE	0	-0.012	-0.002	21.312	0.015	0.015	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.029	0.026	23.822	0.068	0.068	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.007	-0.013	26.820	0.114	0.114	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.847	-0.948	29.937	-9.268	-9.268	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.000	0.015	25.939	0.245	0.245	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.017	-0.003	26.365	-0.124	-0.124	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.013	-0.005	29.328	0.368	0.368	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.019	0.008	30.127	0.192	0.192	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.009	0.007	25.859	0.153	0.153	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.026	-0.007	30.422	0.202	0.202	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.004	-0.008	33.162	0.181	0.181	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.016	-0.010	31.388	0.247	0.247	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.025	-0.018	28.763	0.121	0.121	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.051	-0.027	33.360	0.036	0.036	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.006	0.005	36.326	0.329	0.329	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.030	-0.020	38.316	-0.117	-0.117	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.004	0.002	36.817	0.327	0.327	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.015	-0.011	40.362	-0.122	-0.122	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.020	-0.012	40.853	-0.155	-0.155	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.956	0.971	35.484	8.791	8.791	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.811	-0.907	35.960	-7.861	-7.861	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.007	0.004	35.861	-0.104	-0.104	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.050	0.024	30.414	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.008	0.020	31.887	-0.213	-0.213	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.809	0.890	33.071	8.151	8.151	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.739	-0.858	32.319	-8.842	-8.842	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.051	-0.023	27.177	-0.248	-0.248	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.021	0.008	30.023	-0.171	-0.171	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.018	0.002	32.440	0.152	0.152	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.030	-0.016	28.217	0.161	0.161	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.012	-0.023	27.076	-0.199	-0.199	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.002	0.000	29.143	0.055	0.055	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.890	-0.943	30.822	-9.335	-9.335	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.026	-0.008	26.534	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.016	0.001	28.603	-0.131	-0.131	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.818	-0.894	30.647	-8.595	-8.595	0.000	0.000	0.000	0.000
45	A	46	LYS	0	-0.086	-0.041	29.006	0.291	0.291	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.044	0.015	26.645	0.109	0.109	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.943	0.984	29.803	8.494	8.494	0.000	0.000	0.000	0.000
48	A	49	PHE	0	-0.049	-0.005	33.326	0.304	0.304	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.826	-0.917	27.855	-10.777	-10.777	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.062	-0.029	31.992	0.147	0.147	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.063	-0.030	33.019	0.288	0.288	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.047	-0.028	32.687	0.198	0.198	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.852	-0.936	29.004	-10.266	-10.266	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.841	0.913	31.747	8.438	8.438	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.010	0.011	26.762	-0.159	-0.159	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.863	0.956	25.131	11.155	11.155	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.024	0.001	26.893	-0.286	-0.286	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.887	-0.954	28.027	-10.188	-10.188	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.054	-0.012	23.224	-0.102	-0.102	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.005	-0.014	23.480	0.083	0.083	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.022	0.007	26.933	0.190	0.190	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.952	-0.975	30.106	-9.328	-9.328	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.030	-0.004	30.066	-0.308	-0.308	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.006	0.003	26.325	0.351	0.351	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.039	0.013	29.720	-0.329	-0.329	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.014	0.014	27.901	0.501	0.501	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.006	-0.006	28.553	-0.326	-0.326	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.012	-0.011	26.927	0.291	0.291	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.021	0.005	27.711	-0.361	-0.361	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.762	-0.852	25.439	-11.963	-11.963	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.821	0.885	28.208	8.899	8.899	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.027	0.005	26.258	0.115	0.115	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.084	-0.077	23.022	-0.206	-0.206	0.000	0.000	0.000	0.000
74	A	75	ASN	0	0.018	0.002	24.874	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.030	-0.014	22.550	0.034	0.034	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.011	-0.004	25.981	0.433	0.433	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.027	-0.012	24.007	-0.618	-0.618	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.016	-0.014	25.215	0.578	0.578	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.022	-0.015	23.346	-0.597	-0.597	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.759	-0.858	24.853	-11.487	-11.487	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.005	-0.002	24.549	-0.483	-0.483	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.043	0.003	25.976	0.272	0.272	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.009	-0.017	23.992	-0.301	-0.301	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.002	0.016	21.261	-0.435	-0.435	0.000	0.000	0.000	0.000
85	A	86	MET	0	-0.046	-0.032	19.569	0.552	0.552	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.038	-0.044	17.537	-0.946	-0.946	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.883	0.932	10.438	24.773	24.773	0.000	0.000	0.000	0.000
88	A	89	SER	0	0.013	-0.001	15.392	-0.153	-0.153	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.810	-0.876	18.450	-13.677	-13.677	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.006	0.001	15.033	0.375	0.375	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.040	-0.022	15.871	0.370	0.370	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.068	-0.034	18.696	0.488	0.488	0.000	0.000	0.000	0.000
93	A	94	ASN	0	0.070	0.025	22.245	0.463	0.463	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.010	0.032	19.897	0.653	0.653	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.024	0.039	21.642	0.542	0.542	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.030	-0.028	22.424	0.217	0.217	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.020	0.021	25.106	0.390	0.390	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.044	0.033	27.939	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.820	0.892	25.974	11.306	11.306	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.009	0.002	32.383	0.304	0.304	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.002	0.002	35.177	0.198	0.198	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.013	-0.001	35.828	-0.187	-0.187	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.890	0.932	35.317	8.498	8.498	0.000	0.000	0.000	0.000
104	A	105	GLU	0	-0.090	-0.087	36.959	0.048	0.048	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.049	-0.013	38.616	0.220	0.220	0.000	0.000	0.000	0.000
106	A	107	MET	0	-0.047	-0.016	38.481	0.060	0.060	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.798	-0.834	39.799	-7.969	-7.969	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.003	0.001	41.733	0.190	0.190	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.043	-0.029	43.769	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.048	0.031	44.490	0.031	0.031	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.061	-0.021	46.632	0.105	0.105	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.025	0.015	44.854	0.031	0.031	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.024	-0.014	41.218	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.891	-0.945	42.489	-7.233	-7.233	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.051	-0.028	41.802	0.179	0.179	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.034	-0.023	45.029	0.106	0.106	0.000	0.000	0.000	0.000
117	A	118	MET	0	-0.058	-0.010	46.780	0.168	0.168	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.038	-0.002	40.761	-0.149	-0.149	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.034	0.027	43.864	0.162	0.162	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.041	-0.032	41.474	-0.131	-0.131	0.000	0.000	0.000	0.000
121	A	122	PHE	0	-0.020	-0.009	39.585	-0.075	-0.075	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.049	0.024	36.969	-0.053	-0.053	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.077	-0.033	32.786	0.080	0.080	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.027	0.008	31.311	-0.272	-0.272	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.004	0.000	22.461	0.156	0.156	0.000	0.000	0.000	0.000
126	A	127	TYR	0	0.010	-0.026	24.334	-0.174	-0.174	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.005	-0.005	28.533	0.025	0.025	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.040	0.015	26.864	0.186	0.186	0.000	0.000	0.000	0.000
129	A	130	TYR	0	0.015	-0.016	22.226	0.063	0.063	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.022	0.008	28.856	0.158	0.158	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.036	-0.019	29.968	0.222	0.222	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.029	0.025	26.159	0.024	0.024	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.923	-0.969	24.612	-12.341	-12.341	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.814	0.898	16.990	16.433	16.433	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.017	-0.008	21.758	0.334	0.334	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.024	0.007	15.955	-0.633	-0.633	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.023	-0.011	17.664	0.818	0.818	0.000	0.000	0.000	0.000
138	A	139	THR	0	0.005	0.013	14.566	-1.257	-1.257	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.021	-0.017	15.890	1.164	1.164	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.877	0.945	15.771	15.091	15.091	0.000	0.000	0.000	0.000
141	A	142	HIS	0	0.022	0.042	17.778	1.168	1.168	0.000	0.000	0.000	0.000
142	A	143	ASN	0	0.023	-0.014	19.490	-0.109	-0.109	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.915	-0.963	20.144	-13.125	-13.125	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.816	-0.893	14.257	-19.689	-19.689	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.839	-0.918	10.138	-26.526	-26.526	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.003	-0.008	12.728	2.268	2.268	0.000	0.000	0.000	0.000
147	A	148	TYR	0	-0.001	-0.002	10.246	-3.237	-3.237	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.022	0.009	11.542	1.602	1.602	0.000	0.000	0.000	0.000
149	A	150	TRP	0	-0.003	0.004	12.742	-1.096	-1.096	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.823	-0.902	14.822	-19.156	-19.156	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.014	-0.031	16.712	0.014	0.014	0.000	0.000	0.000	0.000
152	A	153	GLN	0	-0.003	0.008	19.642	0.758	0.758	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.051	0.029	22.598	0.550	0.550	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.011	0.019	23.564	0.459	0.459	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.017	-0.011	23.641	-0.321	-0.321	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.056	-0.028	18.883	-0.311	-0.311	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.001	0.023	17.062	0.469	0.469	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.031	-0.005	12.496	-1.055	-1.055	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.029	0.002	12.445	1.114	1.114	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.008	0.004	6.882	-2.593	-2.593	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.785	0.887	4.850	38.913	38.913	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.877	-0.950	6.637	-30.259	-30.259	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.020	-0.002	7.011	1.424	1.424	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.057	-0.039	7.841	-1.087	-1.087	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.019	0.016	9.839	0.708	0.708	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.953	-0.974	13.111	-15.333	-15.333	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.046	-0.043	12.023	-0.594	-0.594	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.015	0.014	16.563	0.765	0.765	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.013	0.009	18.501	0.746	0.746	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.687	0.809	20.092	11.354	11.354	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.034	0.050	21.677	0.305	0.305	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.016	-0.025	20.530	-1.127	-1.127	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.975	1.000	18.638	16.121	16.121	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.000	0.006	20.114	-0.779	-0.779	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.012	-0.010	20.280	0.452	0.452	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.011	-0.008	21.739	-0.459	-0.459	0.000	0.000	0.000	0.000
177	A	178	TYR	0	0.014	0.003	19.354	-0.079	-0.079	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.039	-0.021	25.056	0.161	0.161	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.892	0.947	28.739	10.208	10.208	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.869	-0.941	30.464	-10.139	-10.139	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.923	-0.954	32.640	-8.948	-8.948	0.000	0.000	0.000	0.000
182	A	183	GLN	0	-0.060	-0.047	32.701	0.310	0.310	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.043	0.019	30.671	-0.050	-0.050	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.813	-0.889	33.960	-8.134	-8.134	0.000	0.000	0.000	0.000
185	A	186	TYR	0	-0.057	-0.036	33.038	0.205	0.205	0.000	0.000	0.000	0.000
186	A	187	LEU	0	0.046	0.023	29.608	-0.214	-0.214	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.858	-0.909	33.440	-8.546	-8.546	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.876	-0.940	37.036	-7.860	-7.860	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.821	0.907	38.266	7.319	7.319	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.810	0.891	38.127	8.030	8.030	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.067	0.027	33.187	0.051	0.051	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.929	0.967	37.404	7.422	7.422	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.883	-0.943	39.914	-7.118	-7.118	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.045	-0.037	37.722	0.134	0.134	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.013	0.017	36.379	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.937	0.975	38.769	6.787	6.787	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.873	0.940	41.395	7.645	7.645	0.000	0.000	0.000	0.000
198	A	199	HIS	0	0.008	-0.017	40.700	0.087	0.087	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.039	-0.030	37.434	-0.299	-0.299	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.884	-0.910	38.443	-7.479	-7.479	0.000	0.000	0.000	0.000
201	A	202	PHE	0	-0.080	-0.050	40.829	0.024	0.024	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.009	0.008	35.801	-0.033	-0.033	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.009	-0.001	36.886	0.141	0.141	0.000	0.000	0.000	0.000
204	A	205	TYR	0	-0.073	-0.072	34.332	0.056	0.056	0.000	0.000	0.000	0.000
205	A	206	PRO	0	-0.012	0.001	34.821	0.108	0.108	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.030	0.015	33.913	-0.304	-0.304	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.026	-0.018	32.824	0.366	0.366	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.065	-0.017	32.731	-0.274	-0.274	0.000	0.000	0.000	0.000
209	A	210	TRP	0	-0.023	-0.007	30.777	0.301	0.301	0.000	0.000	0.000	0.000
210	A	211	THR	0	0.025	-0.014	31.915	-0.073	-0.073	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.917	-0.949	31.006	-10.117	-10.117	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.753	0.872	33.555	8.689	8.689	0.000	0.000	0.000	0.000
213	A	214	THR	-1	-0.908	-0.939	34.760	-8.322	-8.322	0.000	0.000	0.000	0.000

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