FMO DATABASE

FMODB ID: XYQQ2

Calculation Name: 4JER-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JER

Chain ID: A

ChEMBL ID:

UniProt ID: A0A384

Base Structure: X-ray

Registration Date: 2018-02-14

Reference:

DOI:

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. 1.20181208

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	186
LigandCharge	NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1901575.129883
FMO2-HF: Nuclear repulsion	1829862.547227
FMO2-HF: Total energy	-71712.582656
FMO2-MP2: Total energy	-71917.891479

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
-0.057	1.733	2.797	-2.601	-1.986	-0.02

Interaction energy analysis for fragmet #1(A:1:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.026

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	3	THR	0	-0.014	0.005	3.839	0.815	1.502	-0.010	-0.272	-0.405	0.000
4	A	4	THR	0	-0.035	-0.008	6.475	0.220	0.220	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.005	0.001	8.875	0.080	0.080	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.007	0.014	11.250	0.039	0.039	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.279	0.226	15.214	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.034	0.021	18.813	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.046	0.015	22.256	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.007	0.004	24.289	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.028	-0.014	22.931	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.014	0.009	22.868	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.854	-0.921	23.745	-0.109	-0.109	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.108	-0.062	23.927	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.032	0.036	21.476	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.021	0.005	15.614	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.029	-0.001	19.908	0.014	0.014	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.059	-0.026	22.722	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.006	-0.022	21.557	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.037	0.010	18.795	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.952	0.987	23.302	0.113	0.113	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.897	-0.933	26.776	-0.082	-0.082	0.000	0.000	0.000	0.000
23	A	23	TRP	0	-0.001	0.009	24.522	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.034	0.010	25.609	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.039	-0.032	27.306	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.085	-0.033	30.111	0.010	0.010	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.031	0.009	27.080	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.058	0.037	29.873	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.827	-0.912	30.996	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.041	0.015	29.844	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.885	-0.938	32.481	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.072	-0.039	34.907	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.010	0.030	35.917	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.002	0.000	37.660	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.038	-0.038	38.546	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.942	-0.979	38.788	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.007	-0.010	38.414	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.876	0.967	33.643	0.033	0.033	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.804	-0.895	30.015	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.901	0.925	30.373	0.021	0.021	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.036	0.042	26.786	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.114	-0.066	26.266	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.024	0.014	21.927	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.019	-0.008	23.252	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.082	0.042	21.820	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.015	-0.008	22.261	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.032	-0.003	24.561	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.038	-0.030	26.205	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.026	0.018	26.918	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.023	-0.019	27.065	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.016	-0.015	22.884	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.007	0.001	21.605	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.026	0.021	17.411	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.016	0.017	17.404	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.048	-0.043	19.754	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.009	0.015	20.973	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.045	-0.026	23.525	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.052	0.017	25.667	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.018	-0.012	28.421	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.014	-0.015	30.805	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.068	-0.039	33.613	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.074	-0.027	35.671	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.012	0.006	32.823	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.036	0.015	30.713	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.875	-0.949	27.236	-0.066	-0.066	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.037	0.009	25.688	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.063	-0.019	20.025	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.003	-0.001	18.561	0.013	0.013	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.000	0.004	16.422	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.883	-0.950	14.273	0.033	0.033	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.045	0.014	13.213	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.977	-0.977	14.025	0.079	0.079	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.024	-0.002	16.003	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.941	0.969	18.956	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.011	-0.055	22.175	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.031	-0.002	25.141	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.031	0.025	27.922	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.048	0.006	30.789	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.004	-0.018	33.586	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.041	-0.003	30.058	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.005	0.057	29.341	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.005	-0.011	23.681	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.015	0.002	21.273	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.040	-0.032	19.493	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.005	-0.002	17.364	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.012	-0.011	9.129	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.021	-0.024	12.800	0.029	0.029	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.873	-0.936	8.745	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.020	-0.014	9.370	-0.110	-0.110	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.031	-0.012	11.957	0.032	0.032	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.016	-0.018	14.869	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.035	0.014	17.347	0.010	0.010	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.030	-0.001	20.796	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.819	0.913	23.930	0.080	0.080	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.864	-0.935	27.366	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.038	-0.011	24.259	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.042	0.032	27.544	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.080	-0.047	27.682	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.032	0.036	23.769	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.027	0.003	28.277	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.009	-0.008	29.826	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.023	-0.009	31.248	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.047	-0.006	29.133	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.043	-0.014	27.593	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.004	0.007	26.328	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.035	0.032	23.883	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.868	0.928	23.876	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.005	-0.012	23.026	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.009	-0.008	21.291	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.929	-0.954	24.808	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.855	0.926	26.054	0.072	0.072	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.005	0.002	19.237	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.785	-0.865	22.096	-0.088	-0.088	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.022	-0.022	16.694	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.012	0.012	13.240	0.023	0.023	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.014	-0.010	11.702	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.003	-0.015	8.504	0.137	0.137	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.848	-0.941	2.573	-0.473	0.630	2.807	-2.329	-1.581	-0.020
119	A	119	LEU	0	-0.038	-0.013	6.024	-0.463	-0.463	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.879	-0.942	6.339	-0.467	-0.467	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.042	0.007	8.366	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.072	0.034	12.141	0.046	0.046	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.008	-0.017	14.189	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.896	-0.936	17.155	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.030	-0.028	20.324	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.865	-0.932	23.915	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.030	-0.021	26.832	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.012	-0.001	30.046	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.825	0.915	27.930	0.033	0.033	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.020	0.005	30.836	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	MET	0	0.026	0.009	29.864	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.017	-0.009	29.011	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.856	-0.913	26.853	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.027	-0.005	25.288	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	135	HIS	0	-0.100	-0.061	24.250	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.050	-0.031	24.069	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.002	0.018	20.288	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.853	-0.932	15.505	-0.224	-0.224	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.030	0.006	16.262	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	HIS	0	0.052	0.042	17.766	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.937	0.970	20.019	0.163	0.163	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.026	-0.021	18.122	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.039	0.020	18.800	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.869	0.928	21.291	0.069	0.069	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.001	-0.003	23.942	0.007	0.007	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.022	0.009	19.880	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	MET	0	-0.049	-0.008	24.354	0.007	0.007	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.794	0.885	26.803	0.069	0.069	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.010	0.016	28.009	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.021	-0.018	27.172	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.021	0.000	23.105	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.862	-0.929	22.305	-0.146	-0.146	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.018	-0.014	22.384	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	154	MET	0	0.025	0.014	14.980	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.011	0.001	17.761	-0.039	-0.039	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.978	-0.989	18.778	-0.179	-0.179	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.005	-0.003	14.560	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.027	-0.016	13.958	-0.045	-0.045	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.947	0.969	14.506	0.174	0.174	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.040	-0.007	16.302	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.853	0.933	9.349	0.628	0.628	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.028	-0.006	11.355	-0.126	-0.126	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.022	-0.005	10.714	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.007	0.002	13.879	0.081	0.081	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.035	0.002	17.193	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.915	-0.956	19.128	-0.177	-0.177	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.091	-0.043	19.282	0.015	0.015	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.107	0.041	20.716	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.507	0.434	17.240	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	170	LYS	1	1.015	1.041	18.965	0.099	0.099	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.693	-0.765	20.783	-0.145	-0.145	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.064	0.070	15.037	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.047	-0.004	13.706	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.078	0.052	10.204	0.032	0.032	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.235	0.216	11.484	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.011	-0.010	13.891	0.046	0.046	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.029	-0.022	15.861	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.024	0.007	16.587	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.013	-0.009	19.054	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.869	-0.918	22.191	-0.057	-0.057	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.047	-0.035	25.770	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.025	-0.005	27.615	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.032	-0.013	25.674	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	MET	0	0.004	0.006	24.982	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	NME	0	-0.010	0.014	30.746	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	201	NA+	1	-0.901	-0.449	17.827	0.226	0.226	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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