FMO DATABASE

FMODB ID: 74J7K

Calculation Name: 3DD5-C-Xray547

Preferred Name:

Target Type:

Ligand Name: diethyl phosphonate

Ligand 3-letter code: DEP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DD5

Chain ID: C

ChEMBL ID:

UniProt ID: P11373

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	191
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2023135.650268
FMO2-HF: Nuclear repulsion	1951874.433591
FMO2-HF: Total energy	-71261.216678
FMO2-MP2: Total energy	-71468.829287

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(C:32:SER)

Summations of interaction energy for fragment #1(C:32:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-31.613	-25.942	0.372	-3.036	-3.006	-0.023

Interaction energy analysis for fragmet #1(C:32:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / 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	C	34	THR	0	-0.023	-0.010	2.492	13.162	15.624	0.201	-1.178	-1.485	-0.002
4	C	35	ARG	1	0.731	0.815	2.730	20.532	23.601	0.172	-1.841	-1.399	-0.021
38	C	69	PRO	0	-0.008	-0.024	4.574	-0.145	-0.005	-0.001	-0.017	-0.122	0.000
5	C	36	ASN	0	0.052	0.020	5.402	5.197	5.197	0.000	0.000	0.000	0.000
6	C	37	GLU	-1	-0.724	-0.806	7.684	-33.808	-33.808	0.000	0.000	0.000	0.000
7	C	38	LEU	0	-0.002	0.023	10.830	1.896	1.896	0.000	0.000	0.000	0.000
8	C	39	GLU	-1	-0.880	-0.927	12.054	-18.404	-18.404	0.000	0.000	0.000	0.000
9	C	40	THR	0	-0.068	-0.069	11.239	1.359	1.359	0.000	0.000	0.000	0.000
10	C	41	GLY	0	0.034	0.049	13.814	0.874	0.874	0.000	0.000	0.000	0.000
11	C	42	SER	0	0.008	-0.008	15.509	1.018	1.018	0.000	0.000	0.000	0.000
12	C	43	SER	0	0.070	0.015	19.268	-0.276	-0.276	0.000	0.000	0.000	0.000
13	C	44	SER	0	-0.068	-0.035	22.153	0.395	0.395	0.000	0.000	0.000	0.000
14	C	45	ALA	0	-0.040	-0.024	19.012	0.299	0.299	0.000	0.000	0.000	0.000
15	C	46	CYS	0	-0.022	-0.012	18.728	-0.828	-0.828	0.000	0.000	0.000	0.000
16	C	47	PRO	0	-0.004	0.028	16.270	0.579	0.579	0.000	0.000	0.000	0.000
17	C	48	LYS	1	0.849	0.914	18.982	13.771	13.771	0.000	0.000	0.000	0.000
18	C	49	VAL	0	-0.034	-0.016	16.230	0.471	0.471	0.000	0.000	0.000	0.000
19	C	50	ILE	0	-0.001	0.001	15.263	-1.032	-1.032	0.000	0.000	0.000	0.000
20	C	51	TYR	0	0.002	-0.005	10.115	1.634	1.634	0.000	0.000	0.000	0.000
21	C	52	ILE	0	-0.014	-0.009	12.537	-1.792	-1.792	0.000	0.000	0.000	0.000
22	C	53	PHE	0	0.008	0.019	10.435	1.136	1.136	0.000	0.000	0.000	0.000
23	C	54	ALA	0	-0.013	-0.001	12.541	-0.863	-0.863	0.000	0.000	0.000	0.000
24	C	55	ARG	1	0.832	0.917	10.721	25.760	25.760	0.000	0.000	0.000	0.000
25	C	56	ALA	0	0.048	0.032	13.009	1.633	1.633	0.000	0.000	0.000	0.000
26	C	57	SER	0	0.025	-0.027	14.857	-0.692	-0.692	0.000	0.000	0.000	0.000
27	C	58	THR	0	-0.073	-0.037	15.035	0.309	0.309	0.000	0.000	0.000	0.000
28	C	59	GLU	-1	-0.745	-0.829	10.387	-27.584	-27.584	0.000	0.000	0.000	0.000
29	C	60	PRO	0	0.013	0.013	7.061	0.483	0.483	0.000	0.000	0.000	0.000
30	C	61	GLY	0	-0.016	-0.014	6.742	-2.949	-2.949	0.000	0.000	0.000	0.000
31	C	62	ASN	0	-0.002	-0.019	6.978	-0.943	-0.943	0.000	0.000	0.000	0.000
32	C	63	MET	0	-0.003	0.017	5.584	4.053	4.053	0.000	0.000	0.000	0.000
33	C	64	GLY	0	0.026	0.018	7.732	3.189	3.189	0.000	0.000	0.000	0.000
34	C	65	ILE	0	-0.085	-0.057	5.334	-6.982	-6.982	0.000	0.000	0.000	0.000
35	C	66	SER	0	0.005	-0.008	6.976	1.187	1.187	0.000	0.000	0.000	0.000
36	C	67	ALA	0	0.026	0.005	9.189	-1.009	-1.009	0.000	0.000	0.000	0.000
37	C	68	GLY	0	0.002	0.004	9.233	0.488	0.488	0.000	0.000	0.000	0.000
39	C	70	ILE	0	0.036	0.038	6.628	1.290	1.290	0.000	0.000	0.000	0.000
40	C	71	VAL	0	-0.001	-0.002	9.533	1.458	1.458	0.000	0.000	0.000	0.000
41	C	72	ALA	0	-0.036	-0.009	7.260	1.186	1.186	0.000	0.000	0.000	0.000
42	C	73	ASP	-1	-0.865	-0.933	6.671	-35.149	-35.149	0.000	0.000	0.000	0.000
43	C	74	ALA	0	-0.083	-0.045	9.369	2.167	2.167	0.000	0.000	0.000	0.000
44	C	75	LEU	0	-0.002	0.000	12.462	1.616	1.616	0.000	0.000	0.000	0.000
45	C	76	GLU	-1	-0.764	-0.874	8.143	-31.320	-31.320	0.000	0.000	0.000	0.000
46	C	77	ARG	1	0.896	0.958	12.221	19.384	19.384	0.000	0.000	0.000	0.000
47	C	78	ILE	0	-0.094	-0.040	14.501	1.247	1.247	0.000	0.000	0.000	0.000
48	C	79	TYR	0	0.015	-0.008	16.109	1.345	1.345	0.000	0.000	0.000	0.000
49	C	80	GLY	0	0.048	0.044	15.163	0.654	0.654	0.000	0.000	0.000	0.000
50	C	81	ALA	0	0.005	-0.017	10.908	-0.054	-0.054	0.000	0.000	0.000	0.000
51	C	82	ASN	0	-0.059	-0.032	12.635	-0.773	-0.773	0.000	0.000	0.000	0.000
52	C	83	ASP	-1	-0.806	-0.899	15.550	-14.757	-14.757	0.000	0.000	0.000	0.000
53	C	84	VAL	0	-0.039	-0.023	12.298	0.653	0.653	0.000	0.000	0.000	0.000
54	C	85	TRP	0	-0.032	0.001	12.165	-0.927	-0.927	0.000	0.000	0.000	0.000
55	C	86	VAL	0	0.017	-0.006	7.531	1.071	1.071	0.000	0.000	0.000	0.000
56	C	87	GLN	0	-0.052	-0.032	9.122	-1.716	-1.716	0.000	0.000	0.000	0.000
57	C	88	GLY	0	0.076	0.036	8.816	1.297	1.297	0.000	0.000	0.000	0.000
58	C	89	VAL	0	-0.041	-0.026	9.947	1.033	1.033	0.000	0.000	0.000	0.000
59	C	90	GLY	0	0.020	-0.006	11.719	-0.983	-0.983	0.000	0.000	0.000	0.000
60	C	91	GLY	0	0.041	0.019	12.369	1.519	1.519	0.000	0.000	0.000	0.000
61	C	92	PRO	0	-0.002	-0.010	15.241	-0.106	-0.106	0.000	0.000	0.000	0.000
62	C	93	TYR	0	-0.085	-0.043	14.632	1.410	1.410	0.000	0.000	0.000	0.000
63	C	94	LEU	0	0.039	0.014	15.157	-1.592	-1.592	0.000	0.000	0.000	0.000
64	C	95	ALA	0	-0.036	0.003	15.155	-0.732	-0.732	0.000	0.000	0.000	0.000
65	C	96	ASP	-1	-0.794	-0.875	17.154	-14.903	-14.903	0.000	0.000	0.000	0.000
66	C	97	LEU	0	0.064	0.001	19.914	0.357	0.357	0.000	0.000	0.000	0.000
67	C	98	ALA	0	0.002	0.018	22.038	0.483	0.483	0.000	0.000	0.000	0.000
68	C	99	SER	0	-0.017	-0.051	22.523	0.606	0.606	0.000	0.000	0.000	0.000
69	C	100	ASN	0	-0.077	-0.041	21.547	0.036	0.036	0.000	0.000	0.000	0.000
70	C	101	PHE	0	-0.016	-0.009	25.220	0.314	0.314	0.000	0.000	0.000	0.000
71	C	102	LEU	0	-0.023	0.010	26.051	0.480	0.480	0.000	0.000	0.000	0.000
72	C	103	PRO	0	0.013	0.001	29.198	-0.155	-0.155	0.000	0.000	0.000	0.000
73	C	104	ASP	-1	-0.872	-0.939	27.259	-10.886	-10.886	0.000	0.000	0.000	0.000
74	C	105	GLY	0	-0.051	-0.028	25.969	-0.314	-0.314	0.000	0.000	0.000	0.000
75	C	106	THR	0	0.014	-0.006	20.558	-0.683	-0.683	0.000	0.000	0.000	0.000
76	C	107	SER	0	0.048	0.032	21.501	0.565	0.565	0.000	0.000	0.000	0.000
77	C	108	SER	0	0.030	0.006	23.210	-0.422	-0.422	0.000	0.000	0.000	0.000
78	C	109	ALA	0	0.018	0.004	22.326	-0.093	-0.093	0.000	0.000	0.000	0.000
79	C	110	ALA	0	0.030	0.021	18.950	-0.513	-0.513	0.000	0.000	0.000	0.000
80	C	111	ILE	0	0.025	0.018	19.684	-0.516	-0.516	0.000	0.000	0.000	0.000
81	C	112	ASN	0	-0.012	-0.019	22.221	0.067	0.067	0.000	0.000	0.000	0.000
82	C	113	GLU	-1	-0.837	-0.908	15.840	-18.345	-18.345	0.000	0.000	0.000	0.000
83	C	114	ALA	0	0.032	0.014	17.765	-0.517	-0.517	0.000	0.000	0.000	0.000
84	C	115	ARG	1	0.869	0.927	18.759	12.051	12.051	0.000	0.000	0.000	0.000
85	C	116	ARG	1	0.781	0.890	15.963	18.232	18.232	0.000	0.000	0.000	0.000
86	C	117	LEU	0	0.007	0.007	14.058	0.095	0.095	0.000	0.000	0.000	0.000
87	C	118	PHE	0	0.031	-0.005	17.888	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	119	THR	0	-0.039	-0.035	20.314	0.617	0.617	0.000	0.000	0.000	0.000
89	C	120	LEU	0	-0.009	0.002	16.833	0.461	0.461	0.000	0.000	0.000	0.000
90	C	121	ALA	0	0.021	0.011	18.293	0.070	0.070	0.000	0.000	0.000	0.000
91	C	122	ASN	0	-0.009	-0.002	19.873	0.518	0.518	0.000	0.000	0.000	0.000
92	C	123	THR	0	-0.101	-0.063	23.113	0.351	0.351	0.000	0.000	0.000	0.000
93	C	124	LYS	1	0.792	0.915	16.521	18.094	18.094	0.000	0.000	0.000	0.000
94	C	126	PRO	0	0.029	0.026	22.462	-0.208	-0.208	0.000	0.000	0.000	0.000
95	C	127	ASN	0	-0.036	-0.028	25.315	0.298	0.298	0.000	0.000	0.000	0.000
96	C	128	ALA	0	0.021	0.041	20.289	0.109	0.109	0.000	0.000	0.000	0.000
97	C	129	ALA	0	0.009	0.004	21.191	0.353	0.353	0.000	0.000	0.000	0.000
98	C	130	ILE	0	-0.015	0.002	18.540	-0.902	-0.902	0.000	0.000	0.000	0.000
99	C	131	VAL	0	-0.007	0.000	16.122	0.777	0.777	0.000	0.000	0.000	0.000
100	C	132	SER	0	0.006	-0.013	16.215	-0.816	-0.816	0.000	0.000	0.000	0.000
101	C	133	GLY	0	0.038	0.018	15.527	0.692	0.692	0.000	0.000	0.000	0.000
102	C	134	GLY	0	0.004	0.006	15.550	-0.860	-0.860	0.000	0.000	0.000	0.000
103	C	135	TYR	0	0.015	0.000	13.488	0.626	0.626	0.000	0.000	0.000	0.000
104	C	136	SER	0	0.073	0.042	16.514	-0.182	-0.182	0.000	0.000	0.000	0.000
105	C	137	GLN	0	0.044	0.070	18.679	-0.151	-0.151	0.000	0.000	0.000	0.000
106	C	138	GLY	0	0.027	0.007	16.813	0.368	0.368	0.000	0.000	0.000	0.000
107	C	139	THR	0	-0.064	-0.057	17.803	0.424	0.424	0.000	0.000	0.000	0.000
108	C	140	ALA	0	0.038	0.034	20.713	0.487	0.487	0.000	0.000	0.000	0.000
109	C	141	VAL	0	-0.050	-0.015	17.536	0.405	0.405	0.000	0.000	0.000	0.000
110	C	142	MET	0	0.026	0.038	16.256	0.654	0.654	0.000	0.000	0.000	0.000
111	C	143	ALA	0	-0.001	0.005	21.058	0.507	0.507	0.000	0.000	0.000	0.000
112	C	144	GLY	0	0.057	0.028	24.368	0.557	0.557	0.000	0.000	0.000	0.000
113	C	145	SER	0	-0.066	-0.059	21.305	0.345	0.345	0.000	0.000	0.000	0.000
114	C	146	ILE	0	0.054	0.018	21.097	0.494	0.494	0.000	0.000	0.000	0.000
115	C	147	SER	0	-0.013	0.002	24.787	0.458	0.458	0.000	0.000	0.000	0.000
116	C	148	GLY	0	-0.023	-0.019	27.910	0.449	0.449	0.000	0.000	0.000	0.000
117	C	149	LEU	0	-0.039	0.002	23.104	0.060	0.060	0.000	0.000	0.000	0.000
118	C	150	SER	0	0.024	0.000	27.650	0.320	0.320	0.000	0.000	0.000	0.000
119	C	151	THR	0	0.014	-0.011	29.384	-0.308	-0.308	0.000	0.000	0.000	0.000
120	C	152	THR	0	-0.001	0.012	29.706	-0.174	-0.174	0.000	0.000	0.000	0.000
121	C	153	ILE	0	0.095	0.044	24.058	-0.127	-0.127	0.000	0.000	0.000	0.000
122	C	154	LYS	1	0.827	0.919	25.616	10.068	10.068	0.000	0.000	0.000	0.000
123	C	155	ASN	0	-0.033	-0.014	27.460	-0.135	-0.135	0.000	0.000	0.000	0.000
124	C	156	GLN	0	0.017	0.008	22.768	0.132	0.132	0.000	0.000	0.000	0.000
125	C	157	ILE	0	-0.022	-0.009	21.631	-0.359	-0.359	0.000	0.000	0.000	0.000
126	C	158	LYS	1	0.887	0.929	22.750	12.335	12.335	0.000	0.000	0.000	0.000
127	C	159	GLY	0	0.007	-0.006	22.102	0.494	0.494	0.000	0.000	0.000	0.000
128	C	160	VAL	0	-0.046	-0.013	20.224	-0.717	-0.717	0.000	0.000	0.000	0.000
129	C	161	VAL	0	0.008	0.011	17.167	0.525	0.525	0.000	0.000	0.000	0.000
130	C	162	LEU	0	-0.053	-0.029	18.713	-0.862	-0.862	0.000	0.000	0.000	0.000
131	C	163	PHE	0	0.042	0.015	15.386	0.435	0.435	0.000	0.000	0.000	0.000
132	C	164	GLY	0	0.087	0.032	19.148	-0.451	-0.451	0.000	0.000	0.000	0.000
133	C	165	TYR	0	-0.032	-0.056	21.409	-0.303	-0.303	0.000	0.000	0.000	0.000
134	C	166	THR	0	0.048	0.011	22.403	0.609	0.609	0.000	0.000	0.000	0.000
135	C	167	LYS	1	0.838	0.933	25.010	11.542	11.542	0.000	0.000	0.000	0.000
136	C	168	ASN	0	-0.015	-0.006	26.981	0.240	0.240	0.000	0.000	0.000	0.000
137	C	169	LEU	0	-0.003	0.009	28.625	0.292	0.292	0.000	0.000	0.000	0.000
138	C	170	GLN	0	0.011	0.003	29.650	0.222	0.222	0.000	0.000	0.000	0.000
139	C	171	ASN	0	-0.022	-0.016	28.363	0.505	0.505	0.000	0.000	0.000	0.000
140	C	172	LEU	0	-0.038	-0.021	31.962	-0.019	-0.019	0.000	0.000	0.000	0.000
141	C	173	GLY	0	0.036	0.029	29.761	0.087	0.087	0.000	0.000	0.000	0.000
142	C	174	ARG	1	0.853	0.926	28.744	9.554	9.554	0.000	0.000	0.000	0.000
143	C	175	ILE	0	0.048	0.044	23.533	-0.090	-0.090	0.000	0.000	0.000	0.000
144	C	176	PRO	0	0.033	0.013	28.062	0.301	0.301	0.000	0.000	0.000	0.000
145	C	177	ASN	0	-0.039	-0.035	30.050	-0.376	-0.376	0.000	0.000	0.000	0.000
146	C	178	PHE	0	0.050	0.039	25.204	0.086	0.086	0.000	0.000	0.000	0.000
147	C	179	GLU	-1	-0.836	-0.891	29.399	-9.763	-9.763	0.000	0.000	0.000	0.000
148	C	180	THR	0	0.035	0.004	28.945	-0.364	-0.364	0.000	0.000	0.000	0.000
149	C	181	SER	0	-0.024	-0.015	29.219	-0.327	-0.327	0.000	0.000	0.000	0.000
150	C	182	LYS	1	0.870	0.946	25.984	11.138	11.138	0.000	0.000	0.000	0.000
151	C	183	THR	0	-0.060	-0.047	24.742	-0.660	-0.660	0.000	0.000	0.000	0.000
152	C	184	GLU	-1	-0.847	-0.899	22.973	-11.798	-11.798	0.000	0.000	0.000	0.000
153	C	185	VAL	0	-0.040	-0.029	23.044	-0.647	-0.647	0.000	0.000	0.000	0.000
154	C	186	TYR	0	-0.024	-0.017	19.806	0.055	0.055	0.000	0.000	0.000	0.000
155	C	187	CYS	0	-0.059	-0.017	22.015	-0.564	-0.564	0.000	0.000	0.000	0.000
156	C	188	ASP	-1	-0.810	-0.902	23.131	-11.478	-11.478	0.000	0.000	0.000	0.000
157	C	189	ILE	0	-0.013	-0.001	24.993	0.112	0.112	0.000	0.000	0.000	0.000
158	C	190	ALA	0	0.015	0.016	25.595	0.403	0.403	0.000	0.000	0.000	0.000
159	C	191	ASP	-1	-0.808	-0.891	21.922	-13.720	-13.720	0.000	0.000	0.000	0.000
160	C	192	ALA	0	0.022	0.002	25.076	0.206	0.206	0.000	0.000	0.000	0.000
161	C	193	VAL	0	-0.038	-0.013	22.682	0.327	0.327	0.000	0.000	0.000	0.000
162	C	195	TYR	0	-0.056	-0.040	27.253	0.498	0.498	0.000	0.000	0.000	0.000
163	C	196	GLY	0	-0.022	-0.013	29.822	0.355	0.355	0.000	0.000	0.000	0.000
164	C	197	THR	0	-0.042	-0.009	30.051	0.109	0.109	0.000	0.000	0.000	0.000
165	C	198	LEU	0	0.012	-0.008	26.064	-0.398	-0.398	0.000	0.000	0.000	0.000
166	C	199	PHE	0	-0.021	-0.007	26.423	0.332	0.332	0.000	0.000	0.000	0.000
167	C	200	ILE	0	0.001	-0.005	23.110	-0.538	-0.538	0.000	0.000	0.000	0.000
168	C	201	LEU	0	0.035	0.006	23.192	0.465	0.465	0.000	0.000	0.000	0.000
169	C	202	PRO	0	-0.043	-0.011	19.996	-0.552	-0.552	0.000	0.000	0.000	0.000
170	C	203	ALA	0	0.013	0.009	19.119	0.670	0.670	0.000	0.000	0.000	0.000
171	C	204	HIS	0	0.010	0.006	17.059	-1.370	-1.370	0.000	0.000	0.000	0.000
172	C	205	PHE	0	-0.008	-0.006	12.960	0.178	0.178	0.000	0.000	0.000	0.000
173	C	206	LEU	0	0.027	0.011	15.863	0.051	0.051	0.000	0.000	0.000	0.000
174	C	207	TYR	0	-0.045	-0.040	16.469	0.418	0.418	0.000	0.000	0.000	0.000
175	C	208	GLN	0	0.032	0.014	11.678	-0.951	-0.951	0.000	0.000	0.000	0.000
176	C	209	THR	0	0.014	-0.009	15.351	-0.532	-0.532	0.000	0.000	0.000	0.000
177	C	210	ASP	-1	-0.843	-0.928	18.142	-14.042	-14.042	0.000	0.000	0.000	0.000
178	C	211	ALA	0	-0.013	-0.007	13.082	-0.038	-0.038	0.000	0.000	0.000	0.000
179	C	212	ALA	0	0.016	0.005	14.110	-0.562	-0.562	0.000	0.000	0.000	0.000
180	C	213	VAL	0	-0.060	-0.030	15.096	0.248	0.248	0.000	0.000	0.000	0.000
181	C	214	ALA	0	-0.010	0.010	18.815	0.341	0.341	0.000	0.000	0.000	0.000
182	C	215	ALA	0	0.074	0.033	16.991	0.369	0.369	0.000	0.000	0.000	0.000
183	C	216	PRO	0	-0.020	-0.009	15.783	0.371	0.371	0.000	0.000	0.000	0.000
184	C	217	ARG	1	0.954	0.975	18.385	12.354	12.354	0.000	0.000	0.000	0.000
185	C	218	PHE	0	-0.020	0.001	21.761	0.497	0.497	0.000	0.000	0.000	0.000
186	C	219	LEU	0	0.035	0.006	16.823	0.483	0.483	0.000	0.000	0.000	0.000
187	C	220	GLN	0	-0.003	-0.001	20.381	0.061	0.061	0.000	0.000	0.000	0.000
188	C	221	ALA	0	-0.050	-0.022	21.659	0.382	0.382	0.000	0.000	0.000	0.000
189	C	222	ARG	1	0.820	0.907	23.597	12.203	12.203	0.000	0.000	0.000	0.000
190	C	223	ILE	0	-0.060	-0.019	18.851	0.136	0.136	0.000	0.000	0.000	0.000
191	C	224	GLY	-1	-0.849	-0.894	23.326	-12.229	-12.229	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:32:SER)