FMO DATABASE

FMODB ID: P8J4Y

Calculation Name: 4NYH-C-Xray13

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 4NYH

Chain ID: C

ChEMBL ID:

UniProt ID: O75319

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CL-=-1,PO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2098864.311252
FMO2-HF: Nuclear repulsion	2025177.803078
FMO2-HF: Total energy	-73686.508174
FMO2-MP2: Total energy	-73901.154704

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(C:28:ACE)

Summations of interaction energy for fragment #1(C:28:ACE)

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.
-0.251	-1.791	15.512	-8.673	-5.297	-0.022

Interaction energy analysis for fragmet #1(C:28:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : -0.007

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	30	HIS	0	-0.018	-0.001	3.828	0.277	1.135	-0.012	-0.352	-0.494	-0.001
4	C	31	ILE	0	0.013	0.008	5.745	0.247	0.247	0.000	0.000	0.000	0.000
5	C	32	PRO	0	-0.014	-0.003	7.238	0.023	0.023	0.000	0.000	0.000	0.000
6	C	33	GLU	-1	-0.758	-0.875	9.900	-0.220	-0.220	0.000	0.000	0.000	0.000
7	C	34	ARG	1	0.973	0.986	13.388	0.080	0.080	0.000	0.000	0.000	0.000
8	C	35	TRP	0	-0.060	-0.028	10.440	-0.014	-0.014	0.000	0.000	0.000	0.000
9	C	36	LYS	1	0.921	0.952	12.423	0.276	0.276	0.000	0.000	0.000	0.000
10	C	37	ASP	-1	-0.894	-0.925	14.506	-0.074	-0.074	0.000	0.000	0.000	0.000
11	C	38	TYR	0	-0.131	-0.086	16.818	0.008	0.008	0.000	0.000	0.000	0.000
12	C	39	LEU	0	0.054	0.024	17.326	0.004	0.004	0.000	0.000	0.000	0.000
13	C	40	PRO	0	-0.033	-0.026	15.710	0.011	0.011	0.000	0.000	0.000	0.000
14	C	41	VAL	0	-0.003	-0.010	17.233	0.021	0.021	0.000	0.000	0.000	0.000
15	C	42	GLY	0	0.008	0.018	19.849	-0.012	-0.012	0.000	0.000	0.000	0.000
16	C	43	GLN	0	0.013	-0.001	23.243	0.005	0.005	0.000	0.000	0.000	0.000
17	C	44	ARG	1	0.781	0.865	26.436	-0.061	-0.061	0.000	0.000	0.000	0.000
18	C	45	MET	0	-0.025	-0.008	27.775	-0.004	-0.004	0.000	0.000	0.000	0.000
19	C	46	PRO	0	0.033	0.021	30.050	0.001	0.001	0.000	0.000	0.000	0.000
20	C	47	GLY	0	-0.001	0.003	33.569	-0.001	-0.001	0.000	0.000	0.000	0.000
21	C	48	THR	0	-0.016	-0.003	30.441	0.003	0.003	0.000	0.000	0.000	0.000
22	C	49	ARG	1	0.847	0.911	29.616	-0.075	-0.075	0.000	0.000	0.000	0.000
23	C	50	PHE	0	0.032	0.021	25.905	0.009	0.009	0.000	0.000	0.000	0.000
24	C	51	ILE	0	0.028	0.019	22.236	-0.006	-0.006	0.000	0.000	0.000	0.000
25	C	52	ALA	0	0.003	0.014	21.218	0.012	0.012	0.000	0.000	0.000	0.000
26	C	53	PHE	0	0.024	0.012	15.590	-0.006	-0.006	0.000	0.000	0.000	0.000
27	C	54	LYS	1	0.795	0.911	13.030	-0.027	-0.027	0.000	0.000	0.000	0.000
28	C	55	VAL	0	-0.042	-0.017	9.519	0.016	0.016	0.000	0.000	0.000	0.000
29	C	56	PRO	0	0.040	0.029	10.603	-0.018	-0.018	0.000	0.000	0.000	0.000
30	C	57	LEU	0	-0.037	-0.018	5.569	0.176	0.176	0.000	0.000	0.000	0.000
31	C	58	GLN	0	0.020	-0.007	3.031	-1.252	-1.065	0.058	-0.143	-0.101	0.000
32	C	59	LYS	1	0.971	0.971	5.320	-0.181	-0.181	0.000	0.000	0.000	0.000
33	C	60	SER	0	-0.048	-0.013	1.782	0.550	-2.267	8.454	-4.191	-1.446	0.004
34	C	61	PHE	0	-0.005	0.000	2.569	-1.359	-1.525	7.012	-3.907	-2.939	-0.025
35	C	62	GLU	-1	-0.769	-0.902	4.189	-0.037	0.039	0.001	-0.020	-0.057	0.000
36	C	63	LYS	1	0.885	0.949	7.187	0.449	0.449	0.000	0.000	0.000	0.000
37	C	64	LYS	1	0.880	0.944	7.367	0.988	0.988	0.000	0.000	0.000	0.000
38	C	65	LEU	0	-0.039	-0.007	8.363	0.042	0.042	0.000	0.000	0.000	0.000
39	C	66	ALA	0	0.038	0.037	11.194	0.008	0.008	0.000	0.000	0.000	0.000
40	C	67	PRO	0	0.018	-0.010	14.060	0.013	0.013	0.000	0.000	0.000	0.000
41	C	68	GLU	-1	-0.898	-0.954	15.540	-0.061	-0.061	0.000	0.000	0.000	0.000
42	C	69	GLU	-1	-0.904	-0.960	13.208	-0.168	-0.168	0.000	0.000	0.000	0.000
43	C	70	CYS	0	-0.097	-0.031	11.169	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	71	PHE	0	0.025	-0.001	10.755	0.008	0.008	0.000	0.000	0.000	0.000
45	C	72	SER	0	0.007	0.015	9.918	0.075	0.075	0.000	0.000	0.000	0.000
46	C	73	PRO	0	0.025	-0.015	9.605	-0.044	-0.044	0.000	0.000	0.000	0.000
47	C	74	LEU	0	0.025	0.024	12.829	-0.037	-0.037	0.000	0.000	0.000	0.000
48	C	75	ASP	-1	-0.820	-0.903	13.577	0.104	0.104	0.000	0.000	0.000	0.000
49	C	76	LEU	0	-0.034	-0.012	14.983	-0.023	-0.023	0.000	0.000	0.000	0.000
50	C	77	PHE	0	0.034	0.006	16.091	-0.020	-0.020	0.000	0.000	0.000	0.000
51	C	78	ASN	0	-0.026	-0.017	18.606	-0.015	-0.015	0.000	0.000	0.000	0.000
52	C	79	LYS	1	0.958	0.981	17.542	-0.084	-0.084	0.000	0.000	0.000	0.000
53	C	80	ILE	0	-0.025	0.001	20.440	-0.008	-0.008	0.000	0.000	0.000	0.000
54	C	81	ARG	1	0.971	0.980	21.567	-0.115	-0.115	0.000	0.000	0.000	0.000
55	C	82	GLU	-1	-0.985	-0.982	23.890	0.045	0.045	0.000	0.000	0.000	0.000
56	C	83	GLN	0	-0.060	-0.040	24.028	-0.008	-0.008	0.000	0.000	0.000	0.000
57	C	84	ASN	0	-0.069	-0.029	27.383	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	85	GLU	-1	-0.857	-0.923	26.148	0.066	0.066	0.000	0.000	0.000	0.000
59	C	86	GLU	-1	-0.915	-0.973	25.321	0.101	0.101	0.000	0.000	0.000	0.000
60	C	87	LEU	0	-0.057	-0.019	19.704	-0.001	-0.001	0.000	0.000	0.000	0.000
61	C	88	GLY	0	0.014	-0.005	23.825	0.000	0.000	0.000	0.000	0.000	0.000
62	C	89	LEU	0	-0.032	-0.019	22.165	0.002	0.002	0.000	0.000	0.000	0.000
63	C	90	ILE	0	-0.025	0.005	16.228	-0.004	-0.004	0.000	0.000	0.000	0.000
64	C	91	ILE	0	-0.003	-0.006	19.588	0.008	0.008	0.000	0.000	0.000	0.000
65	C	92	ASP	-1	-0.719	-0.803	13.352	0.389	0.389	0.000	0.000	0.000	0.000
66	C	93	LEU	0	0.032	0.003	16.548	-0.005	-0.005	0.000	0.000	0.000	0.000
67	C	94	THR	0	-0.123	-0.081	11.805	0.001	0.001	0.000	0.000	0.000	0.000
68	C	95	TYR	0	0.064	0.010	12.972	0.020	0.020	0.000	0.000	0.000	0.000
69	C	96	THR	0	-0.034	0.008	10.119	0.045	0.045	0.000	0.000	0.000	0.000
70	C	97	GLN	0	0.037	0.026	3.976	-0.231	-0.095	0.000	-0.043	-0.093	0.000
71	C	98	ARG	1	0.896	0.966	5.923	-0.905	-0.905	0.000	0.000	0.000	0.000
72	C	99	TYR	0	0.006	-0.015	4.652	0.605	0.791	-0.001	-0.017	-0.167	0.000
73	C	100	TYR	0	0.020	-0.019	5.788	0.251	0.251	0.000	0.000	0.000	0.000
74	C	101	LYS	1	0.903	0.956	7.936	-0.774	-0.774	0.000	0.000	0.000	0.000
75	C	102	PRO	0	0.002	0.006	10.586	-0.038	-0.038	0.000	0.000	0.000	0.000
76	C	103	GLU	-1	-0.887	-0.956	13.424	0.426	0.426	0.000	0.000	0.000	0.000
77	C	104	ASP	-1	-0.917	-0.961	10.392	0.621	0.621	0.000	0.000	0.000	0.000
78	C	105	LEU	0	-0.103	-0.041	13.438	-0.005	-0.005	0.000	0.000	0.000	0.000
79	C	106	PRO	0	-0.027	-0.018	14.394	-0.021	-0.021	0.000	0.000	0.000	0.000
80	C	107	GLU	-1	-0.918	-0.948	17.222	0.115	0.115	0.000	0.000	0.000	0.000
81	C	108	THR	0	-0.026	-0.017	19.020	0.029	0.029	0.000	0.000	0.000	0.000
82	C	109	VAL	0	0.003	0.000	19.756	-0.019	-0.019	0.000	0.000	0.000	0.000
83	C	110	PRO	0	-0.028	-0.002	20.148	0.021	0.021	0.000	0.000	0.000	0.000
84	C	111	TYR	0	0.006	-0.031	13.996	0.005	0.005	0.000	0.000	0.000	0.000
85	C	112	LEU	0	0.004	0.000	19.476	-0.011	-0.011	0.000	0.000	0.000	0.000
86	C	113	LYS	1	0.783	0.896	12.082	-0.375	-0.375	0.000	0.000	0.000	0.000
87	C	114	ILE	0	0.001	0.000	18.018	-0.021	-0.021	0.000	0.000	0.000	0.000
88	C	115	PHE	0	-0.049	-0.025	14.505	0.003	0.003	0.000	0.000	0.000	0.000
89	C	116	THR	0	0.048	0.026	17.821	-0.020	-0.020	0.000	0.000	0.000	0.000
90	C	117	VAL	0	-0.004	-0.013	17.488	0.005	0.005	0.000	0.000	0.000	0.000
91	C	118	GLY	0	0.000	0.009	18.465	-0.009	-0.009	0.000	0.000	0.000	0.000
92	C	119	HIS	0	0.033	-0.003	18.982	0.016	0.016	0.000	0.000	0.000	0.000
93	C	120	GLN	0	0.019	0.018	22.697	-0.003	-0.003	0.000	0.000	0.000	0.000
94	C	121	VAL	0	-0.014	-0.008	24.871	0.005	0.005	0.000	0.000	0.000	0.000
95	C	122	PRO	0	-0.044	-0.019	23.660	0.002	0.002	0.000	0.000	0.000	0.000
96	C	123	ASP	-1	-0.781	-0.864	25.648	0.065	0.065	0.000	0.000	0.000	0.000
97	C	124	ASP	-1	-0.758	-0.898	27.850	0.048	0.048	0.000	0.000	0.000	0.000
98	C	125	GLU	-1	-0.925	-0.961	27.533	0.060	0.060	0.000	0.000	0.000	0.000
99	C	126	THR	0	-0.118	-0.083	23.102	0.012	0.012	0.000	0.000	0.000	0.000
100	C	127	ILE	0	-0.006	0.003	25.766	0.008	0.008	0.000	0.000	0.000	0.000
101	C	128	PHE	0	0.004	0.008	28.248	0.003	0.003	0.000	0.000	0.000	0.000
102	C	129	LYS	1	0.926	0.950	23.102	-0.105	-0.105	0.000	0.000	0.000	0.000
103	C	130	PHE	0	0.002	0.002	23.347	0.007	0.007	0.000	0.000	0.000	0.000
104	C	131	LYS	1	0.877	0.921	26.313	-0.051	-0.051	0.000	0.000	0.000	0.000
105	C	132	HIS	0	-0.041	-0.003	28.710	-0.004	-0.004	0.000	0.000	0.000	0.000
106	C	133	ALA	0	-0.018	-0.010	25.411	0.000	0.000	0.000	0.000	0.000	0.000
107	C	134	VAL	0	0.016	0.013	27.023	0.002	0.002	0.000	0.000	0.000	0.000
108	C	135	ASN	0	0.038	0.025	28.881	-0.002	-0.002	0.000	0.000	0.000	0.000
109	C	136	GLY	0	-0.058	-0.028	30.956	-0.003	-0.003	0.000	0.000	0.000	0.000
110	C	137	PHE	0	0.047	0.023	27.079	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	138	LEU	0	0.033	0.011	29.828	-0.004	-0.004	0.000	0.000	0.000	0.000
112	C	139	LYS	1	0.853	0.930	32.754	-0.077	-0.077	0.000	0.000	0.000	0.000
113	C	140	GLU	-1	-0.929	-0.959	31.674	0.072	0.072	0.000	0.000	0.000	0.000
114	C	141	ASN	0	-0.047	0.003	29.778	0.002	0.002	0.000	0.000	0.000	0.000
115	C	142	LYS	1	0.904	0.948	33.228	-0.062	-0.062	0.000	0.000	0.000	0.000
116	C	143	ASP	-1	-0.912	-0.939	35.586	0.064	0.064	0.000	0.000	0.000	0.000
117	C	144	ASN	0	-0.032	-0.029	31.679	0.002	0.002	0.000	0.000	0.000	0.000
118	C	145	ASP	-1	-0.793	-0.892	32.600	0.061	0.061	0.000	0.000	0.000	0.000
119	C	146	LYS	1	0.936	0.992	27.495	-0.096	-0.096	0.000	0.000	0.000	0.000
120	C	147	LEU	0	0.005	-0.008	25.259	-0.002	-0.002	0.000	0.000	0.000	0.000
121	C	148	ILE	0	-0.011	0.001	23.867	0.011	0.011	0.000	0.000	0.000	0.000
122	C	149	GLY	0	0.029	0.003	20.812	-0.009	-0.009	0.000	0.000	0.000	0.000
123	C	150	VAL	0	-0.024	-0.004	20.130	0.015	0.015	0.000	0.000	0.000	0.000
124	C	151	HIS	0	0.029	0.037	12.696	0.019	0.019	0.000	0.000	0.000	0.000
125	C	152	SER	0	0.019	-0.015	15.772	0.001	0.001	0.000	0.000	0.000	0.000
126	C	153	THR	0	0.009	-0.016	11.476	0.031	0.031	0.000	0.000	0.000	0.000
127	C	154	HIS	0	0.023	-0.012	13.499	0.028	0.028	0.000	0.000	0.000	0.000
128	C	155	GLY	0	0.023	0.034	16.161	-0.006	-0.006	0.000	0.000	0.000	0.000
129	C	156	LEU	0	-0.009	0.010	18.243	-0.005	-0.005	0.000	0.000	0.000	0.000
130	C	157	ASN	0	0.009	-0.001	20.451	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	158	ARG	1	0.971	0.981	14.585	-0.111	-0.111	0.000	0.000	0.000	0.000
132	C	159	THR	0	0.014	0.017	19.649	0.004	0.004	0.000	0.000	0.000	0.000
133	C	160	GLY	0	0.075	0.039	21.815	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	161	TYR	0	-0.007	-0.026	24.689	0.000	0.000	0.000	0.000	0.000	0.000
135	C	162	LEU	0	0.014	0.002	22.525	-0.002	-0.002	0.000	0.000	0.000	0.000
136	C	163	ILE	0	-0.014	-0.001	24.055	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	164	CYS	0	-0.016	-0.007	27.429	-0.004	-0.004	0.000	0.000	0.000	0.000
138	C	165	ARG	1	0.852	0.918	29.311	-0.043	-0.043	0.000	0.000	0.000	0.000
139	C	166	TYR	0	-0.025	-0.039	29.581	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	167	LEU	0	0.001	-0.016	31.241	-0.002	-0.002	0.000	0.000	0.000	0.000
141	C	168	ILE	0	-0.018	0.011	33.373	-0.003	-0.003	0.000	0.000	0.000	0.000
142	C	169	ASP	-1	-0.755	-0.865	34.404	0.042	0.042	0.000	0.000	0.000	0.000
143	C	170	VAL	0	-0.108	-0.054	33.758	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	171	GLU	-1	-0.949	-0.974	35.348	0.047	0.047	0.000	0.000	0.000	0.000
145	C	172	GLY	0	-0.027	0.013	37.787	-0.002	-0.002	0.000	0.000	0.000	0.000
146	C	173	VAL	0	-0.053	-0.022	35.887	-0.003	-0.003	0.000	0.000	0.000	0.000
147	C	174	ARG	1	0.915	0.941	38.055	-0.022	-0.022	0.000	0.000	0.000	0.000
148	C	175	PRO	0	0.080	0.030	35.694	0.001	0.001	0.000	0.000	0.000	0.000
149	C	176	ASP	-1	-0.843	-0.910	35.134	0.021	0.021	0.000	0.000	0.000	0.000
150	C	177	ASP	-1	-0.881	-0.932	36.012	0.025	0.025	0.000	0.000	0.000	0.000
151	C	178	ALA	0	-0.029	-0.015	32.642	0.002	0.002	0.000	0.000	0.000	0.000
152	C	179	ILE	0	0.026	-0.002	30.675	0.003	0.003	0.000	0.000	0.000	0.000
153	C	180	GLU	-1	-0.945	-0.962	31.087	0.020	0.020	0.000	0.000	0.000	0.000
154	C	181	LEU	0	-0.025	-0.012	31.586	0.000	0.000	0.000	0.000	0.000	0.000
155	C	182	PHE	0	0.025	0.002	23.159	0.004	0.004	0.000	0.000	0.000	0.000
156	C	183	ASN	0	0.069	0.021	27.429	0.005	0.005	0.000	0.000	0.000	0.000
157	C	184	ARG	1	0.931	0.970	27.996	-0.028	-0.028	0.000	0.000	0.000	0.000
158	C	185	CYS	0	-0.079	-0.017	27.874	-0.001	-0.001	0.000	0.000	0.000	0.000
159	C	186	ARG	1	0.767	0.886	18.426	-0.061	-0.061	0.000	0.000	0.000	0.000
160	C	187	GLY	0	0.024	0.013	23.594	0.002	0.002	0.000	0.000	0.000	0.000
161	C	188	HIS	0	0.013	0.008	21.755	-0.003	-0.003	0.000	0.000	0.000	0.000
162	C	189	CYS	0	-0.012	-0.006	25.082	0.006	0.006	0.000	0.000	0.000	0.000
163	C	190	LEU	0	-0.013	-0.015	25.096	-0.001	-0.001	0.000	0.000	0.000	0.000
164	C	191	GLU	-1	-0.783	-0.858	22.314	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	192	ARG	1	0.875	0.952	19.513	-0.023	-0.023	0.000	0.000	0.000	0.000
166	C	193	GLN	0	0.072	0.021	26.449	0.003	0.003	0.000	0.000	0.000	0.000
167	C	194	ASN	0	0.046	0.017	26.649	0.001	0.001	0.000	0.000	0.000	0.000
168	C	195	TYR	0	-0.066	-0.040	22.921	0.006	0.006	0.000	0.000	0.000	0.000
169	C	196	ILE	0	0.020	0.011	28.779	0.003	0.003	0.000	0.000	0.000	0.000
170	C	197	GLU	-1	-0.828	-0.895	31.368	0.015	0.015	0.000	0.000	0.000	0.000
171	C	198	ASP	-1	-0.770	-0.862	31.317	0.036	0.036	0.000	0.000	0.000	0.000
172	C	199	LEU	0	-0.074	-0.045	29.228	0.002	0.002	0.000	0.000	0.000	0.000
173	C	200	GLN	0	-0.100	-0.073	33.403	-0.001	-0.001	0.000	0.000	0.000	0.000
174	C	201	ASN	0	-0.050	-0.031	36.524	0.000	0.000	0.000	0.000	0.000	0.000
175	C	202	GLY	0	-0.029	0.001	35.775	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	203	PRO	0	-0.068	-0.028	35.963	0.000	0.000	0.000	0.000	0.000	0.000
177	C	204	ILE	0	-0.018	-0.009	36.074	0.002	0.002	0.000	0.000	0.000	0.000
178	C	205	ARG	0	-0.148	-0.083	31.900	0.004	0.004	0.000	0.000	0.000	0.000
179	C	301	PO4	-2	-2.000	-2.000	28.478	-0.066	-0.066	0.000	0.000	0.000	0.000
180	C	302	CL-	-1	-1.000	-1.000	27.321	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:28:ACE)