FMO DATABASE

FMODB ID: LGG29

Calculation Name: 4E1E-A-Xray547

Preferred Name:

Target Type:

Ligand Name: [2-(hexylamino)ethane-1,1-diyl]bis(phosphonic acid) | 3-methylbut-3-enyl trihydrogen diphosphate

Ligand 3-letter code: 0MW | IPE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4E1E

Chain ID: A

ChEMBL ID:

UniProt ID: Q95WL3

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	361
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6037121.622455
FMO2-HF: Nuclear repulsion	5890603.544573
FMO2-HF: Total energy	-146518.077882
FMO2-MP2: Total energy	-146936.40217

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: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.
-149.499	-146.658	0.014	-1.103	-1.754	-0.005

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 : 0.832 / q_NPA : 0.900

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	MET	0	-0.040	-0.008	3.354	6.858	8.493	-0.008	-0.683	-0.945	-0.002
4	A	5	GLU	-1	-0.873	-0.949	3.202	-42.482	-41.705	0.018	-0.224	-0.572	-0.002
5	A	6	ARG	1	0.935	0.984	4.473	38.157	38.292	-0.001	-0.023	-0.111	0.000
59	A	60	GLU	-1	-0.863	-0.929	3.736	-55.697	-55.403	0.005	-0.173	-0.126	-0.001
6	A	7	PHE	0	0.060	0.008	6.442	5.644	5.644	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.022	-0.005	7.748	4.366	4.366	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.001	0.008	8.558	2.723	2.723	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.005	-0.013	10.370	2.165	2.165	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.031	-0.023	12.474	2.163	2.163	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.879	-0.949	13.347	-20.515	-20.515	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.892	-0.932	14.841	-19.185	-19.185	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.008	0.000	16.608	1.291	1.291	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.021	-0.047	18.219	1.297	1.297	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.023	-0.005	19.612	0.922	0.922	0.000	0.000	0.000	0.000
16	A	17	PHE	0	0.021	0.014	20.979	0.898	0.898	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.007	-0.008	21.898	0.777	0.777	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.037	-0.025	23.518	0.737	0.737	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.875	-0.935	24.953	-11.962	-11.962	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.029	0.008	26.798	0.747	0.747	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.037	-0.024	28.085	0.535	0.535	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.031	-0.020	29.512	0.658	0.658	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.068	-0.055	30.192	0.351	0.351	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.864	0.930	32.677	9.944	9.944	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.022	-0.010	31.671	0.131	0.131	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.940	-0.961	35.122	-7.884	-7.884	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.029	0.013	31.134	0.144	0.144	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.777	-0.869	34.594	-8.942	-8.942	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.070	0.000	32.023	-0.248	-0.248	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.075	-0.029	31.532	-0.427	-0.427	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.927	0.940	32.372	8.272	8.272	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.060	0.041	28.941	-0.267	-0.267	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.927	0.961	27.846	9.759	9.759	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.103	-0.076	27.803	-0.315	-0.315	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.050	0.013	27.676	-0.306	-0.306	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.940	0.987	22.505	12.900	12.900	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.041	-0.016	23.492	-0.486	-0.486	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.013	0.032	24.730	-0.472	-0.472	0.000	0.000	0.000	0.000
39	A	40	MET	0	0.028	0.049	20.749	-0.552	-0.552	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.799	-0.884	19.798	-15.939	-15.939	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.139	-0.080	20.254	-0.553	-0.553	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.018	-0.015	22.665	-0.149	-0.149	0.000	0.000	0.000	0.000
43	A	44	CYS	0	-0.046	-0.010	18.297	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.011	0.019	14.590	-1.219	-1.219	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.013	-0.002	16.043	1.111	1.111	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.011	0.001	16.795	0.742	0.742	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.810	0.873	14.150	15.599	15.599	0.000	0.000	0.000	0.000
48	A	49	TYR	0	0.060	0.035	10.876	-1.224	-1.224	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.004	0.002	12.537	-1.181	-1.181	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.867	0.973	14.185	15.166	15.166	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.041	0.013	13.408	-0.136	-0.136	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.023	-0.027	5.588	-1.255	-1.255	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.057	-0.028	9.832	-1.423	-1.423	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.029	0.003	12.295	-0.066	-0.066	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.001	-0.004	7.057	-0.411	-0.411	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.006	0.006	7.874	0.867	0.867	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.028	0.018	8.962	0.542	0.542	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.015	0.017	10.507	0.820	0.820	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.018	0.015	8.131	0.938	0.938	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.006	-0.025	10.821	1.483	1.483	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.021	0.003	9.565	1.335	1.335	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.024	0.002	9.528	0.339	0.339	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.038	-0.015	11.241	1.099	1.099	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.064	-0.031	14.596	1.473	1.473	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.032	-0.026	15.415	-1.362	-1.362	0.000	0.000	0.000	0.000
67	A	68	HIS	0	0.023	-0.007	15.214	0.449	0.449	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.866	-0.928	16.302	-15.126	-15.126	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.898	-0.950	11.634	-24.100	-24.100	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.053	0.025	14.064	-1.061	-1.061	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.051	-0.027	16.310	0.183	0.183	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.868	0.939	11.016	20.499	20.499	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.926	-0.967	11.344	-23.327	-23.327	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.863	0.943	12.415	15.312	15.312	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.008	0.011	12.591	-0.289	-0.289	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.014	0.002	6.988	-1.133	-1.133	0.000	0.000	0.000	0.000
77	A	78	HIS	0	-0.092	-0.048	10.486	-1.027	-1.027	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.757	-0.871	12.936	-17.093	-17.093	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.006	-0.007	11.224	0.683	0.683	0.000	0.000	0.000	0.000
80	A	81	CYS	0	-0.061	-0.023	9.791	-1.578	-1.578	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.035	0.019	12.329	0.764	0.764	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.054	0.012	16.057	0.971	0.971	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.016	-0.016	14.120	0.720	0.720	0.000	0.000	0.000	0.000
84	A	85	TRP	0	-0.008	-0.034	12.025	1.856	1.856	0.000	0.000	0.000	0.000
85	A	86	MET	0	-0.052	-0.001	16.467	0.972	0.972	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.005	0.003	17.551	0.914	0.914	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.859	-0.937	14.920	-18.982	-18.982	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.052	0.008	17.823	0.697	0.697	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.041	-0.003	21.267	0.678	0.678	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.010	-0.001	19.314	0.831	0.831	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.017	-0.003	21.450	0.479	0.479	0.000	0.000	0.000	0.000
92	A	93	HIS	0	-0.003	-0.008	23.233	0.598	0.598	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.014	-0.040	25.302	0.245	0.245	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.031	-0.025	22.442	0.271	0.271	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.027	-0.003	26.791	0.304	0.304	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.846	-0.943	29.195	-9.644	-9.644	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.869	-0.934	29.238	-10.383	-10.383	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.765	-0.868	28.539	-10.948	-10.948	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.093	-0.044	31.669	0.302	0.302	0.000	0.000	0.000	0.000
100	A	101	MET	0	-0.084	-0.036	33.267	0.328	0.328	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.763	-0.849	33.234	-9.196	-9.196	0.000	0.000	0.000	0.000
102	A	103	GLY	0	-0.033	-0.003	35.556	0.097	0.097	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.003	-0.001	31.111	0.174	0.174	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.026	-0.031	32.702	0.079	0.079	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.063	-0.021	26.414	0.037	0.037	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.865	0.891	24.379	11.708	11.708	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.830	0.906	19.807	15.375	15.375	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.008	-0.002	22.306	-0.411	-0.411	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.913	0.970	22.242	14.167	14.167	0.000	0.000	0.000	0.000
110	A	111	PRO	0	0.033	0.011	26.432	0.110	0.110	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.031	0.010	28.098	-0.329	-0.329	0.000	0.000	0.000	0.000
112	A	113	TRP	0	-0.013	-0.020	27.670	0.082	0.082	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.046	-0.006	29.593	0.301	0.301	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.869	0.950	32.439	9.217	9.217	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.006	0.001	27.027	0.039	0.039	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.006	-0.022	32.865	0.174	0.174	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.041	-0.013	34.736	0.242	0.242	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.011	0.018	31.306	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.005	-0.004	34.737	0.349	0.349	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.086	0.007	35.785	-0.244	-0.244	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.035	0.001	37.191	-0.049	-0.049	0.000	0.000	0.000	0.000
122	A	123	CYS	0	-0.043	-0.014	34.724	0.062	0.062	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.010	0.012	32.329	-0.193	-0.193	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.099	0.049	32.288	-0.250	-0.250	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.023	-0.009	33.798	0.033	0.033	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.759	-0.870	29.441	-10.470	-10.470	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.044	0.029	28.936	-0.455	-0.455	0.000	0.000	0.000	0.000
128	A	129	ILE	0	0.013	0.000	29.397	-0.277	-0.277	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.034	0.001	27.902	-0.126	-0.126	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.016	-0.008	23.713	-0.339	-0.339	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.865	0.912	25.589	10.231	10.231	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.037	-0.018	27.459	-0.082	-0.082	0.000	0.000	0.000	0.000
133	A	134	TRP	0	0.024	-0.009	23.961	-0.194	-0.194	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.033	-0.016	22.961	-0.287	-0.287	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.005	-0.013	24.236	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.007	-0.001	25.887	0.035	0.035	0.000	0.000	0.000	0.000
137	A	138	MET	0	-0.021	-0.003	18.649	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.025	0.008	23.011	-0.161	-0.161	0.000	0.000	0.000	0.000
139	A	140	TRP	0	-0.020	-0.028	23.972	0.077	0.077	0.000	0.000	0.000	0.000
140	A	141	HIS	0	-0.053	-0.004	22.333	0.721	0.721	0.000	0.000	0.000	0.000
141	A	142	TYR	0	-0.005	-0.006	18.998	0.212	0.212	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.048	-0.041	18.068	-0.278	-0.278	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.012	0.022	23.263	0.325	0.325	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.923	-0.959	25.594	-11.281	-11.281	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.788	0.875	18.730	15.311	15.311	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.004	-0.003	23.344	0.323	0.323	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.035	0.016	19.202	0.390	0.390	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.011	0.011	24.082	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.948	0.961	25.610	9.736	9.736	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.900	-0.950	25.951	-10.909	-10.909	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.019	-0.006	21.014	0.006	0.006	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.023	0.004	24.746	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	154	CYS	-1	-0.784	-0.812	27.549	-9.743	-9.743	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.010	0.004	23.615	0.190	0.190	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.015	-0.001	22.254	0.052	0.052	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.003	-0.012	26.559	0.240	0.240	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.773	0.827	30.214	10.033	10.033	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.017	-0.003	24.989	0.165	0.165	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.780	-0.831	28.373	-10.756	-10.756	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.008	0.001	29.592	0.249	0.249	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.023	-0.017	30.453	0.239	0.239	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.007	-0.017	27.761	0.036	0.036	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.015	-0.006	30.619	0.142	0.142	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.025	-0.015	33.572	0.245	0.245	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.016	-0.007	32.925	0.190	0.190	0.000	0.000	0.000	0.000
166	A	167	GLN	0	0.032	0.005	31.843	0.090	0.090	0.000	0.000	0.000	0.000
167	A	168	MET	0	-0.046	0.000	34.464	0.283	0.283	0.000	0.000	0.000	0.000
168	A	169	TYR	0	-0.003	-0.009	36.211	0.313	0.313	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.789	-0.879	34.389	-9.212	-9.212	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.019	0.011	36.476	0.170	0.170	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.028	-0.031	38.809	0.226	0.226	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.070	-0.045	38.807	0.194	0.194	0.000	0.000	0.000	0.000
173	A	174	MET	0	0.016	0.022	40.144	0.116	0.116	0.000	0.000	0.000	0.000
174	A	175	CYS	0	-0.015	-0.003	43.649	0.205	0.205	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.779	-0.865	46.341	-6.439	-6.439	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.001	-0.056	46.163	0.020	0.020	0.000	0.000	0.000	0.000
177	A	178	ASN	0	-0.120	-0.062	48.260	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.826	0.893	51.001	6.206	6.206	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.024	0.017	45.763	0.019	0.019	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.871	-0.940	49.750	-5.943	-5.943	0.000	0.000	0.000	0.000
181	A	182	PRO	0	-0.051	-0.040	49.190	-0.041	-0.041	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.941	-0.955	50.835	-5.857	-5.857	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.090	-0.037	53.144	0.114	0.114	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.019	-0.013	51.163	-0.134	-0.134	0.000	0.000	0.000	0.000
185	A	186	GLN	0	0.009	-0.008	47.966	0.047	0.047	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.057	-0.015	49.487	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	188	MET	0	0.010	0.009	46.330	-0.126	-0.126	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.024	-0.018	46.344	0.164	0.164	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.002	-0.009	49.181	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.871	-0.941	50.830	-6.293	-6.293	0.000	0.000	0.000	0.000
191	A	192	PHE	0	0.050	0.018	44.550	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.008	-0.001	46.725	-0.140	-0.140	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.799	-0.874	44.625	-7.006	-7.006	0.000	0.000	0.000	0.000
194	A	195	PHE	0	0.021	0.013	41.385	-0.229	-0.229	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.002	-0.001	42.475	-0.055	-0.055	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.052	0.005	38.384	-0.171	-0.171	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.025	-0.008	37.790	-0.233	-0.233	0.000	0.000	0.000	0.000
198	A	199	ILE	0	0.002	0.008	38.630	-0.190	-0.190	0.000	0.000	0.000	0.000
199	A	200	TYR	0	0.013	-0.010	32.056	-0.211	-0.211	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.865	0.917	33.572	8.980	8.980	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.890	0.962	33.893	7.639	7.639	0.000	0.000	0.000	0.000
202	A	203	ILE	0	0.044	0.019	33.987	-0.124	-0.124	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.040	0.028	29.371	-0.269	-0.269	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.903	0.952	29.940	8.911	8.911	0.000	0.000	0.000	0.000
205	A	206	TYR	0	-0.046	-0.020	29.787	-0.271	-0.271	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.938	0.981	29.878	9.866	9.866	0.000	0.000	0.000	0.000
207	A	208	THR	0	0.008	0.000	25.005	-0.237	-0.237	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.079	-0.026	25.087	-0.576	-0.576	0.000	0.000	0.000	0.000
209	A	210	PHE	0	0.021	0.008	24.359	-0.464	-0.464	0.000	0.000	0.000	0.000
210	A	211	TYR	0	0.097	0.026	22.489	-0.779	-0.779	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.061	-0.028	20.524	-0.865	-0.865	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.020	-0.001	18.264	-0.538	-0.538	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.002	0.003	20.114	-0.388	-0.388	0.000	0.000	0.000	0.000
214	A	215	LEU	0	0.019	0.016	21.124	-0.282	-0.282	0.000	0.000	0.000	0.000
215	A	216	PRO	0	-0.020	-0.013	16.205	-0.383	-0.383	0.000	0.000	0.000	0.000
216	A	217	LEU	0	0.023	0.013	16.249	-0.772	-0.772	0.000	0.000	0.000	0.000
217	A	218	VAL	0	-0.002	-0.009	18.065	-0.206	-0.206	0.000	0.000	0.000	0.000
218	A	219	MET	0	-0.003	0.019	17.478	0.216	0.216	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.037	0.012	15.140	-0.319	-0.319	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.037	-0.011	15.867	-0.247	-0.247	0.000	0.000	0.000	0.000
221	A	222	PHE	0	-0.015	-0.011	18.555	0.391	0.391	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.007	0.001	14.598	0.292	0.292	0.000	0.000	0.000	0.000
223	A	224	SER	0	-0.031	-0.030	14.908	-0.697	-0.697	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.924	-0.962	16.741	-13.643	-13.643	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.012	0.015	18.715	0.696	0.696	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.006	-0.008	20.619	0.238	0.238	0.000	0.000	0.000	0.000
227	A	228	ALA	0	0.002	-0.004	23.097	0.336	0.336	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.055	-0.022	21.544	0.225	0.225	0.000	0.000	0.000	0.000
229	A	230	VAL	0	0.027	0.019	20.980	-0.061	-0.061	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.863	-0.928	24.082	-9.753	-9.753	0.000	0.000	0.000	0.000
231	A	232	MET	0	0.053	0.022	23.564	-0.203	-0.203	0.000	0.000	0.000	0.000
232	A	233	ASN	0	0.044	0.020	27.309	-0.141	-0.141	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.044	-0.022	26.149	0.185	0.185	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.014	0.015	21.988	-0.208	-0.208	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.923	-0.969	24.309	-10.773	-10.773	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.892	0.952	26.862	9.912	9.912	0.000	0.000	0.000	0.000
237	A	238	VAL	0	0.057	0.029	22.110	0.072	0.072	0.000	0.000	0.000	0.000
238	A	239	ALA	0	0.031	0.013	22.751	-0.230	-0.230	0.000	0.000	0.000	0.000
239	A	240	HIS	1	0.792	0.872	23.694	11.076	11.076	0.000	0.000	0.000	0.000
240	A	241	LEU	0	0.054	0.044	26.296	0.056	0.056	0.000	0.000	0.000	0.000
241	A	242	ILE	0	0.021	0.008	20.142	0.058	0.058	0.000	0.000	0.000	0.000
242	A	243	GLY	0	-0.007	-0.018	23.740	-0.178	-0.178	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.855	-0.892	24.825	-9.635	-9.635	0.000	0.000	0.000	0.000
244	A	245	TYR	0	0.015	-0.009	23.017	-0.116	-0.116	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.012	-0.004	19.922	-0.129	-0.129	0.000	0.000	0.000	0.000
246	A	247	GLN	0	-0.009	-0.010	24.266	-0.417	-0.417	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.025	0.022	27.474	0.191	0.191	0.000	0.000	0.000	0.000
248	A	249	GLN	0	-0.003	-0.017	22.019	-0.088	-0.088	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.897	-0.933	25.716	-12.003	-12.003	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.679	-0.815	27.008	-9.915	-9.915	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.041	-0.015	29.512	0.319	0.319	0.000	0.000	0.000	0.000
252	A	253	MET	0	-0.070	-0.042	23.071	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.759	-0.869	28.681	-10.066	-10.066	0.000	0.000	0.000	0.000
254	A	255	CYS	0	-0.024	0.011	30.742	0.390	0.390	0.000	0.000	0.000	0.000
255	A	256	PHE	0	-0.032	-0.028	31.711	0.251	0.251	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.055	-0.019	25.557	0.073	0.073	0.000	0.000	0.000	0.000
257	A	258	PRO	0	0.002	0.015	28.514	0.051	0.051	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.069	0.018	27.784	-0.502	-0.502	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.908	-0.968	26.903	-10.793	-10.793	0.000	0.000	0.000	0.000
260	A	261	GLN	0	-0.091	-0.035	21.414	-1.087	-1.087	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.011	0.011	22.562	-0.816	-0.816	0.000	0.000	0.000	0.000
262	A	263	GLY	0	-0.004	0.006	22.543	-0.581	-0.581	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.872	0.894	24.527	11.591	11.591	0.000	0.000	0.000	0.000
264	A	265	VAL	0	-0.010	-0.018	27.364	0.053	0.053	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.001	0.021	31.120	-0.083	-0.083	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.049	-0.035	32.573	0.198	0.198	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.845	-0.932	33.371	-9.312	-9.312	0.000	0.000	0.000	0.000
268	A	269	ILE	0	-0.083	-0.039	36.002	0.216	0.216	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.907	-0.972	37.825	-8.257	-8.257	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.845	-0.930	37.741	-8.160	-8.160	0.000	0.000	0.000	0.000
271	A	272	ALA	0	-0.014	-0.011	39.897	0.036	0.036	0.000	0.000	0.000	0.000
272	A	273	LYS	1	0.830	0.923	34.865	9.212	9.212	0.000	0.000	0.000	0.000
273	A	274	CYS	0	-0.057	-0.005	38.525	0.048	0.048	0.000	0.000	0.000	0.000
274	A	275	SER	0	0.050	0.023	34.504	-0.134	-0.134	0.000	0.000	0.000	0.000
275	A	276	TRP	0	0.007	-0.021	33.319	0.217	0.217	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.032	-0.006	34.071	0.210	0.210	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.052	0.039	36.925	0.244	0.244	0.000	0.000	0.000	0.000
278	A	279	VAL	0	-0.016	-0.014	38.306	0.229	0.229	0.000	0.000	0.000	0.000
279	A	280	THR	0	-0.050	-0.029	37.046	0.190	0.190	0.000	0.000	0.000	0.000
280	A	281	PHE	0	-0.009	-0.010	39.752	0.174	0.174	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.019	-0.018	42.282	0.217	0.217	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.040	-0.002	43.068	0.170	0.170	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.738	0.842	40.861	7.775	7.775	0.000	0.000	0.000	0.000
284	A	285	ALA	0	-0.016	0.019	45.294	0.116	0.116	0.000	0.000	0.000	0.000
285	A	286	ASN	0	0.004	-0.004	47.350	0.156	0.156	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.046	-0.001	51.061	-0.041	-0.041	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.007	0.005	53.491	0.016	0.016	0.000	0.000	0.000	0.000
288	A	289	GLN	0	0.044	0.026	47.561	0.003	0.003	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.037	0.018	48.228	-0.095	-0.095	0.000	0.000	0.000	0.000
290	A	291	ALA	0	-0.031	-0.013	49.754	-0.027	-0.027	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.795	-0.868	49.568	-6.470	-6.470	0.000	0.000	0.000	0.000
292	A	293	PHE	0	0.017	0.006	42.335	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.808	0.897	47.454	6.295	6.295	0.000	0.000	0.000	0.000
294	A	295	ALA	0	-0.058	-0.008	49.593	0.059	0.059	0.000	0.000	0.000	0.000
295	A	296	ASN	0	-0.111	-0.079	46.754	0.038	0.038	0.000	0.000	0.000	0.000
296	A	297	TYR	0	-0.013	-0.010	39.180	-0.154	-0.154	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.016	0.003	43.206	0.142	0.142	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.800	-0.886	43.985	-6.610	-6.610	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.891	0.938	39.256	7.938	7.938	0.000	0.000	0.000	0.000
300	A	301	ASP	-1	-0.883	-0.930	43.584	-6.690	-6.690	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.017	-0.009	42.809	-0.046	-0.046	0.000	0.000	0.000	0.000
302	A	303	ALA	0	-0.029	-0.004	43.934	-0.087	-0.087	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.796	0.893	46.346	6.506	6.506	0.000	0.000	0.000	0.000
304	A	305	VAL	0	0.065	0.030	39.629	-0.053	-0.053	0.000	0.000	0.000	0.000
305	A	306	ALA	0	-0.032	-0.018	41.879	-0.131	-0.131	0.000	0.000	0.000	0.000
306	A	307	VAL	0	-0.021	-0.006	43.136	-0.050	-0.050	0.000	0.000	0.000	0.000
307	A	308	VAL	0	0.032	0.022	40.788	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.908	0.949	35.414	8.740	8.740	0.000	0.000	0.000	0.000
309	A	310	ARG	1	0.670	0.794	40.452	6.613	6.613	0.000	0.000	0.000	0.000
310	A	311	LEU	0	0.020	0.011	43.276	-0.037	-0.037	0.000	0.000	0.000	0.000
311	A	312	TYR	0	0.023	-0.009	37.976	0.044	0.044	0.000	0.000	0.000	0.000
312	A	313	SER	0	-0.050	-0.028	39.646	-0.213	-0.213	0.000	0.000	0.000	0.000
313	A	314	GLU	-1	-0.872	-0.915	40.592	-6.840	-6.840	0.000	0.000	0.000	0.000
314	A	315	ALA	0	-0.031	-0.008	42.244	0.093	0.093	0.000	0.000	0.000	0.000
315	A	316	ASN	0	-0.034	-0.024	39.303	-0.215	-0.215	0.000	0.000	0.000	0.000
316	A	317	LEU	0	0.040	0.029	37.099	-0.057	-0.057	0.000	0.000	0.000	0.000
317	A	318	GLN	0	0.036	0.013	32.937	-0.331	-0.331	0.000	0.000	0.000	0.000
318	A	319	ALA	0	-0.035	-0.005	34.429	-0.202	-0.202	0.000	0.000	0.000	0.000
319	A	320	ASP	-1	-0.787	-0.882	36.016	-8.163	-8.163	0.000	0.000	0.000	0.000
320	A	321	PHE	0	-0.001	0.007	27.115	-0.100	-0.100	0.000	0.000	0.000	0.000
321	A	322	ALA	0	0.022	0.009	31.315	-0.245	-0.245	0.000	0.000	0.000	0.000
322	A	323	ALA	0	-0.036	-0.018	32.177	-0.115	-0.115	0.000	0.000	0.000	0.000
323	A	324	TYR	0	-0.043	-0.048	29.293	-0.147	-0.147	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.818	-0.893	26.078	-11.907	-11.907	0.000	0.000	0.000	0.000
325	A	326	ALA	0	-0.017	-0.009	28.422	-0.291	-0.291	0.000	0.000	0.000	0.000
326	A	327	GLU	-1	-0.853	-0.906	30.297	-9.190	-9.190	0.000	0.000	0.000	0.000
327	A	328	VAL	0	0.035	0.009	25.787	-0.168	-0.168	0.000	0.000	0.000	0.000
328	A	329	VAL	0	-0.030	-0.010	24.664	-0.350	-0.350	0.000	0.000	0.000	0.000
329	A	330	ARG	1	0.862	0.925	26.323	9.074	9.074	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.952	-0.981	28.697	-9.832	-9.832	0.000	0.000	0.000	0.000
331	A	332	VAL	0	-0.014	-0.018	21.995	-0.131	-0.131	0.000	0.000	0.000	0.000
332	A	333	GLU	-1	-0.934	-0.967	23.434	-12.419	-12.419	0.000	0.000	0.000	0.000
333	A	334	SER	0	-0.038	-0.010	24.896	-0.023	-0.023	0.000	0.000	0.000	0.000
334	A	335	LEU	0	-0.032	-0.035	25.459	0.130	0.130	0.000	0.000	0.000	0.000
335	A	336	ILE	0	0.011	0.015	19.877	-0.185	-0.185	0.000	0.000	0.000	0.000
336	A	337	GLU	-1	-0.843	-0.910	23.022	-12.292	-12.292	0.000	0.000	0.000	0.000
337	A	338	GLN	0	-0.049	-0.027	25.594	0.160	0.160	0.000	0.000	0.000	0.000
338	A	339	LEU	0	-0.008	-0.010	21.342	0.076	0.076	0.000	0.000	0.000	0.000
339	A	340	LYS	1	0.826	0.892	21.439	12.558	12.558	0.000	0.000	0.000	0.000
340	A	341	VAL	0	-0.055	-0.012	23.315	-0.034	-0.034	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.859	0.921	25.061	10.879	10.879	0.000	0.000	0.000	0.000
342	A	343	SER	0	-0.030	0.000	20.449	-0.133	-0.133	0.000	0.000	0.000	0.000
343	A	344	PRO	0	0.044	0.017	19.067	-0.570	-0.570	0.000	0.000	0.000	0.000
344	A	345	THR	0	0.028	0.019	13.669	-0.086	-0.086	0.000	0.000	0.000	0.000
345	A	346	PHE	0	0.018	0.017	15.118	-1.059	-1.059	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.008	-0.001	17.369	-0.255	-0.255	0.000	0.000	0.000	0.000
347	A	348	GLU	-1	-0.884	-0.944	13.348	-18.932	-18.932	0.000	0.000	0.000	0.000
348	A	349	SER	0	-0.032	-0.029	12.942	-1.289	-1.289	0.000	0.000	0.000	0.000
349	A	350	VAL	0	-0.027	-0.021	13.969	-0.410	-0.410	0.000	0.000	0.000	0.000
350	A	351	ALA	0	0.042	0.033	16.070	0.288	0.288	0.000	0.000	0.000	0.000
351	A	352	VAL	0	0.000	0.003	9.799	-0.277	-0.277	0.000	0.000	0.000	0.000
352	A	353	VAL	0	-0.041	-0.027	13.240	-0.342	-0.342	0.000	0.000	0.000	0.000
353	A	354	TRP	0	0.040	0.028	14.840	0.415	0.415	0.000	0.000	0.000	0.000
354	A	355	GLU	-1	-0.821	-0.894	14.603	-19.356	-19.356	0.000	0.000	0.000	0.000
355	A	356	LYS	1	0.891	0.940	8.889	28.669	28.669	0.000	0.000	0.000	0.000
356	A	357	THR	0	-0.029	-0.011	14.997	0.379	0.379	0.000	0.000	0.000	0.000
357	A	358	HIS	0	-0.036	-0.010	18.544	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	359	LYS	1	0.852	0.911	14.069	20.430	20.430	0.000	0.000	0.000	0.000
359	A	360	ARG	1	0.754	0.881	18.478	13.763	13.763	0.000	0.000	0.000	0.000
360	A	361	LYS	1	0.942	0.953	19.383	13.835	13.835	0.000	0.000	0.000	0.000
361	A	362	LYS	0	0.141	0.112	17.678	0.517	0.517	0.000	0.000	0.000	0.000

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