FMO DATABASE

FMODB ID: XYQ82

Calculation Name: 2NR7-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NR7

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MXB3

Base Structure: X-ray

Registration Date: 2018-03-01

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. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	195
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2183551.964909
FMO2-HF: Nuclear repulsion	2107518.436893
FMO2-HF: Total energy	-76033.528015
FMO2-MP2: Total energy	-76261.64832

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:ACE)

Summations of interaction energy for fragment #1(A:-2: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.
-0.99	0.352	-0.01	-0.642	-0.691	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.021

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	0	ALA	0	-0.033	-0.006	3.725	0.438	1.780	-0.010	-0.642	-0.691	-0.001
4	A	1	MET	0	0.002	0.028	5.771	-0.079	-0.079	0.000	0.000	0.000	0.000
5	A	2	ALA	0	-0.019	0.002	9.106	0.160	0.160	0.000	0.000	0.000	0.000
6	A	3	ASN	0	0.013	-0.010	11.867	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	4	VAL	0	0.065	0.027	14.528	0.030	0.030	0.000	0.000	0.000	0.000
8	A	5	LYS	1	0.914	0.944	17.831	0.069	0.069	0.000	0.000	0.000	0.000
9	A	6	LEU	0	-0.004	0.000	13.955	0.015	0.015	0.000	0.000	0.000	0.000
10	A	7	LEU	0	0.015	0.027	18.079	0.009	0.009	0.000	0.000	0.000	0.000
11	A	8	LEU	0	-0.006	-0.008	20.236	0.005	0.005	0.000	0.000	0.000	0.000
12	A	9	PRO	0	0.041	0.017	21.647	0.001	0.001	0.000	0.000	0.000	0.000
13	A	10	TYR	0	-0.007	-0.016	23.141	0.000	0.000	0.000	0.000	0.000	0.000
14	A	11	ILE	0	-0.008	-0.005	24.327	0.000	0.000	0.000	0.000	0.000	0.000
15	A	12	LEU	0	0.023	0.008	26.745	0.001	0.001	0.000	0.000	0.000	0.000
16	A	13	LYS	1	0.929	0.979	27.647	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	14	TRP	0	-0.083	-0.051	27.541	0.002	0.002	0.000	0.000	0.000	0.000
18	A	15	GLU	-1	-0.744	-0.869	30.366	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	16	GLY	0	0.001	0.002	32.562	0.000	0.000	0.000	0.000	0.000	0.000
20	A	17	GLY	0	-0.027	-0.019	33.598	0.001	0.001	0.000	0.000	0.000	0.000
21	A	18	PHE	0	-0.017	-0.015	34.270	0.001	0.001	0.000	0.000	0.000	0.000
22	A	19	VAL	0	-0.019	-0.006	32.905	0.001	0.001	0.000	0.000	0.000	0.000
23	A	20	HIS	0	0.036	0.016	32.393	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	21	ASP	-1	-0.876	-0.920	35.000	0.021	0.021	0.000	0.000	0.000	0.000
25	A	22	PRO	0	0.002	-0.017	34.914	0.000	0.000	0.000	0.000	0.000	0.000
26	A	23	ALA	0	0.032	-0.008	36.010	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	24	ASP	-1	-0.968	-0.976	37.950	0.027	0.027	0.000	0.000	0.000	0.000
28	A	25	ALA	0	-0.001	0.011	40.103	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	26	GLY	0	-0.035	-0.022	41.562	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	27	GLY	0	-0.064	-0.023	38.334	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	28	ALA	0	0.005	0.020	38.824	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	29	THR	0	-0.005	-0.003	37.042	0.001	0.001	0.000	0.000	0.000	0.000
33	A	30	ASN	0	-0.031	-0.013	38.250	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	31	LYS	1	0.891	0.954	38.082	0.005	0.005	0.000	0.000	0.000	0.000
35	A	32	GLY	0	0.014	0.005	38.127	0.001	0.001	0.000	0.000	0.000	0.000
36	A	33	VAL	0	-0.048	-0.030	35.728	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	34	THR	0	-0.001	-0.002	35.436	0.000	0.000	0.000	0.000	0.000	0.000
38	A	35	ILE	0	-0.114	-0.040	32.685	0.000	0.000	0.000	0.000	0.000	0.000
39	A	36	ALA	0	0.051	0.034	32.813	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	37	THR	0	-0.075	-0.063	30.651	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	38	TRP	0	0.016	0.016	30.998	0.000	0.000	0.000	0.000	0.000	0.000
42	A	39	LYS	1	0.909	0.928	32.501	0.049	0.049	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.855	0.935	34.283	0.027	0.027	0.000	0.000	0.000	0.000
44	A	41	VAL	0	-0.042	-0.011	32.638	0.003	0.003	0.000	0.000	0.000	0.000
45	A	42	GLY	0	-0.008	-0.006	33.904	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	43	TYR	0	-0.096	-0.051	31.368	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	44	ASP	-1	-0.885	-0.928	33.882	-0.054	-0.054	0.000	0.000	0.000	0.000
48	A	45	LYS	1	0.999	0.970	33.643	0.039	0.039	0.000	0.000	0.000	0.000
49	A	46	ASP	-1	-0.895	-0.935	34.872	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	47	GLY	0	0.004	-0.012	32.388	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	48	ASP	-1	-0.867	-0.905	30.985	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	49	GLY	0	-0.004	-0.006	31.712	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	50	ASP	-1	-0.977	-0.977	33.354	-0.050	-0.050	0.000	0.000	0.000	0.000
54	A	51	ILE	0	-0.027	0.007	31.059	0.003	0.003	0.000	0.000	0.000	0.000
55	A	52	ASP	-1	-0.911	-0.973	34.433	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	53	VAL	0	-0.064	-0.029	34.913	0.000	0.000	0.000	0.000	0.000	0.000
57	A	54	GLU	-1	-0.913	-0.942	37.686	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	55	ASP	-1	-0.810	-0.921	38.680	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	56	LEU	0	-0.012	-0.005	31.935	0.001	0.001	0.000	0.000	0.000	0.000
60	A	57	LYS	1	0.779	0.881	34.752	0.016	0.016	0.000	0.000	0.000	0.000
61	A	58	LEU	0	-0.023	0.000	36.515	0.002	0.002	0.000	0.000	0.000	0.000
62	A	59	LEU	0	-0.024	0.007	33.525	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	60	THR	0	0.045	0.020	32.403	0.001	0.001	0.000	0.000	0.000	0.000
64	A	61	ASP	-1	-0.830	-0.930	27.812	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	62	ASP	-1	-0.929	-0.969	27.104	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	63	ASP	-1	-0.894	-0.943	28.255	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	64	VAL	0	-0.006	0.002	28.016	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	65	LEU	0	-0.008	-0.013	21.952	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	66	ASN	0	-0.033	-0.037	25.287	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	67	ARG	1	0.882	0.938	26.807	0.036	0.036	0.000	0.000	0.000	0.000
71	A	68	VAL	0	0.015	0.024	28.724	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	69	LEU	0	0.004	-0.004	22.987	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	70	LYS	1	0.769	0.851	19.053	0.156	0.156	0.000	0.000	0.000	0.000
74	A	71	PRO	0	0.008	0.028	23.499	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	72	PHE	0	0.001	-0.004	25.738	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	73	TYR	0	-0.056	-0.025	25.112	0.002	0.002	0.000	0.000	0.000	0.000
77	A	74	TRP	0	-0.015	-0.036	15.138	0.011	0.011	0.000	0.000	0.000	0.000
78	A	75	ASP	-1	-0.793	-0.901	20.362	-0.178	-0.178	0.000	0.000	0.000	0.000
79	A	76	ARG	1	0.885	0.970	21.735	0.079	0.079	0.000	0.000	0.000	0.000
80	A	77	TRP	0	-0.028	-0.031	19.295	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	78	LYS	1	0.860	0.914	18.392	0.165	0.165	0.000	0.000	0.000	0.000
82	A	79	ALA	0	0.067	0.027	16.191	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	80	ASP	-1	-0.822	-0.878	14.398	-0.241	-0.241	0.000	0.000	0.000	0.000
84	A	81	LEU	0	-0.039	-0.028	12.599	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	82	ILE	0	-0.057	-0.008	12.180	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	83	GLU	-1	-0.869	-0.954	6.917	-1.522	-1.522	0.000	0.000	0.000	0.000
87	A	84	SER	0	-0.004	0.021	8.115	0.102	0.102	0.000	0.000	0.000	0.000
88	A	85	GLN	0	0.052	0.001	10.436	0.001	0.001	0.000	0.000	0.000	0.000
89	A	86	LYS	1	0.886	0.937	12.600	-0.041	-0.041	0.000	0.000	0.000	0.000
90	A	87	VAL	0	0.026	0.012	13.955	0.006	0.006	0.000	0.000	0.000	0.000
91	A	88	ALA	0	0.035	0.017	14.580	0.007	0.007	0.000	0.000	0.000	0.000
92	A	89	ASN	0	0.028	0.009	16.271	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	90	ILE	0	-0.015	0.001	18.548	0.006	0.006	0.000	0.000	0.000	0.000
94	A	91	LEU	0	0.033	0.015	17.869	0.008	0.008	0.000	0.000	0.000	0.000
95	A	92	VAL	0	0.001	0.007	19.538	0.007	0.007	0.000	0.000	0.000	0.000
96	A	93	ASP	-1	-0.778	-0.884	22.021	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	94	TRP	0	-0.007	0.002	24.010	0.005	0.005	0.000	0.000	0.000	0.000
98	A	95	VAL	0	-0.014	-0.001	24.702	0.005	0.005	0.000	0.000	0.000	0.000
99	A	96	TRP	0	-0.043	-0.017	26.291	0.003	0.003	0.000	0.000	0.000	0.000
100	A	97	GLY	0	0.044	0.017	28.078	0.005	0.005	0.000	0.000	0.000	0.000
101	A	98	SER	0	-0.038	-0.057	29.703	0.004	0.004	0.000	0.000	0.000	0.000
102	A	99	GLY	0	0.017	0.021	30.107	0.000	0.000	0.000	0.000	0.000	0.000
103	A	100	LYS	1	0.923	0.960	29.051	0.066	0.066	0.000	0.000	0.000	0.000
104	A	101	TYR	0	0.000	-0.003	29.462	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	102	GLY	0	0.008	0.006	26.644	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	103	ILE	0	-0.008	0.000	24.600	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	104	VAL	0	0.002	-0.008	25.800	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	105	ILE	0	-0.033	-0.005	27.461	0.000	0.000	0.000	0.000	0.000	0.000
109	A	106	PRO	0	0.035	0.010	22.367	0.000	0.000	0.000	0.000	0.000	0.000
110	A	107	GLN	0	0.011	0.006	23.615	0.003	0.003	0.000	0.000	0.000	0.000
111	A	108	ARG	1	0.961	0.993	25.072	0.061	0.061	0.000	0.000	0.000	0.000
112	A	109	ILE	0	-0.077	-0.041	22.389	0.002	0.002	0.000	0.000	0.000	0.000
113	A	110	LEU	0	-0.009	-0.001	18.989	0.000	0.000	0.000	0.000	0.000	0.000
114	A	111	GLY	0	-0.006	0.023	22.575	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	112	VAL	0	-0.089	-0.044	22.457	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	113	GLN	0	-0.027	-0.027	25.646	0.011	0.011	0.000	0.000	0.000	0.000
117	A	114	ALA	0	0.007	0.004	27.682	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	115	ASP	-1	-0.854	-0.938	28.147	-0.110	-0.110	0.000	0.000	0.000	0.000
119	A	116	GLY	0	-0.040	-0.029	28.461	0.004	0.004	0.000	0.000	0.000	0.000
120	A	117	ILE	0	-0.034	-0.007	26.287	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	118	VAL	0	0.042	0.031	20.371	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	119	GLY	0	0.024	0.015	22.659	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	120	ASN	0	0.035	-0.001	18.490	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	121	LYS	1	0.968	0.983	19.194	0.145	0.145	0.000	0.000	0.000	0.000
125	A	122	THR	0	0.059	0.034	20.246	0.001	0.001	0.000	0.000	0.000	0.000
126	A	123	LEU	0	0.041	0.015	15.864	0.003	0.003	0.000	0.000	0.000	0.000
127	A	124	GLN	0	-0.048	-0.017	15.493	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	125	ALA	0	-0.001	0.003	15.636	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	126	VAL	0	-0.032	-0.025	14.262	0.012	0.012	0.000	0.000	0.000	0.000
130	A	127	ASN	0	0.016	-0.014	11.039	0.036	0.036	0.000	0.000	0.000	0.000
131	A	128	SER	0	-0.051	-0.009	11.596	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	129	ALA	0	-0.039	-0.003	13.966	0.031	0.031	0.000	0.000	0.000	0.000
133	A	130	ASP	-1	-0.769	-0.883	13.018	-0.057	-0.057	0.000	0.000	0.000	0.000
134	A	131	PRO	0	-0.025	-0.026	9.933	0.009	0.009	0.000	0.000	0.000	0.000
135	A	132	ASP	-1	-0.841	-0.907	13.153	0.077	0.077	0.000	0.000	0.000	0.000
136	A	133	GLU	-1	-0.932	-0.963	15.580	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	134	LEU	0	-0.004	-0.002	15.821	0.000	0.000	0.000	0.000	0.000	0.000
138	A	135	PHE	0	-0.041	-0.034	16.572	0.004	0.004	0.000	0.000	0.000	0.000
139	A	136	GLU	-1	-0.811	-0.908	18.398	0.011	0.011	0.000	0.000	0.000	0.000
140	A	137	SER	0	0.009	0.020	21.067	0.001	0.001	0.000	0.000	0.000	0.000
141	A	138	ILE	0	-0.054	-0.035	19.040	0.000	0.000	0.000	0.000	0.000	0.000
142	A	139	PHE	0	0.000	-0.017	22.540	0.005	0.005	0.000	0.000	0.000	0.000
143	A	140	ASP	-1	-0.929	-0.956	24.273	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	141	ALA	0	0.024	0.008	26.221	0.001	0.001	0.000	0.000	0.000	0.000
145	A	142	ARG	1	0.784	0.891	24.086	0.050	0.050	0.000	0.000	0.000	0.000
146	A	143	ARG	1	0.945	0.971	28.088	0.007	0.007	0.000	0.000	0.000	0.000
147	A	144	GLU	-1	-0.917	-0.955	30.460	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	145	PHE	0	-0.022	-0.007	30.862	0.001	0.001	0.000	0.000	0.000	0.000
149	A	146	LEU	0	-0.017	-0.011	30.585	0.002	0.002	0.000	0.000	0.000	0.000
150	A	147	GLU	-1	-0.873	-0.947	33.999	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	148	ASP	-1	-0.867	-0.914	35.710	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	149	ILE	0	-0.028	-0.021	35.278	0.002	0.002	0.000	0.000	0.000	0.000
153	A	150	THR	0	-0.050	-0.039	37.801	0.002	0.002	0.000	0.000	0.000	0.000
154	A	151	ALA	0	0.025	0.014	40.105	0.001	0.001	0.000	0.000	0.000	0.000
155	A	152	ARG	1	0.892	0.932	39.593	0.031	0.031	0.000	0.000	0.000	0.000
156	A	153	SER	0	-0.059	-0.006	42.467	0.001	0.001	0.000	0.000	0.000	0.000
157	A	154	ILE	0	0.008	-0.014	43.844	0.001	0.001	0.000	0.000	0.000	0.000
158	A	155	LYS	1	0.914	0.958	45.903	0.020	0.020	0.000	0.000	0.000	0.000
159	A	156	LYS	1	0.941	0.973	43.394	0.026	0.026	0.000	0.000	0.000	0.000
160	A	157	TYR	0	0.009	0.000	48.532	0.001	0.001	0.000	0.000	0.000	0.000
161	A	158	GLU	-1	-0.812	-0.928	50.309	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	159	ASP	-1	-0.845	-0.917	51.021	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	160	SER	0	-0.089	-0.037	52.886	0.000	0.000	0.000	0.000	0.000	0.000
164	A	161	ILE	0	-0.070	-0.031	54.420	0.001	0.001	0.000	0.000	0.000	0.000
165	A	162	GLY	0	0.012	0.022	56.263	0.001	0.001	0.000	0.000	0.000	0.000
166	A	163	ARG	1	0.778	0.859	56.348	0.009	0.009	0.000	0.000	0.000	0.000
167	A	164	LYS	1	0.903	0.959	50.674	0.007	0.007	0.000	0.000	0.000	0.000
168	A	165	ALA	0	0.008	0.013	51.357	0.000	0.000	0.000	0.000	0.000	0.000
169	A	166	THR	0	-0.021	-0.014	52.924	0.001	0.001	0.000	0.000	0.000	0.000
170	A	167	GLU	-1	-0.895	-0.961	48.352	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	168	ARG	1	0.997	0.991	49.677	0.004	0.004	0.000	0.000	0.000	0.000
172	A	169	GLU	-1	-0.801	-0.874	50.992	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	170	LEU	0	0.038	0.016	47.071	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	171	LEU	0	0.004	0.017	44.817	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	172	ARG	1	0.862	0.925	46.823	0.007	0.007	0.000	0.000	0.000	0.000
176	A	173	HIS	0	-0.002	0.004	48.642	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	174	THR	0	-0.017	-0.003	45.252	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	175	ASN	0	0.052	0.005	39.913	0.001	0.001	0.000	0.000	0.000	0.000
179	A	176	LYS	1	0.962	0.990	40.670	0.007	0.007	0.000	0.000	0.000	0.000
180	A	177	ARG	1	0.847	0.936	42.014	0.012	0.012	0.000	0.000	0.000	0.000
181	A	178	PHE	0	0.000	-0.008	37.906	0.002	0.002	0.000	0.000	0.000	0.000
182	A	179	LEU	0	0.021	0.038	35.682	0.000	0.000	0.000	0.000	0.000	0.000
183	A	180	ARG	1	0.981	0.987	35.817	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	181	GLY	0	0.002	0.005	35.137	0.002	0.002	0.000	0.000	0.000	0.000
185	A	182	TRP	0	0.075	0.015	32.794	0.000	0.000	0.000	0.000	0.000	0.000
186	A	183	LEU	0	0.014	0.014	31.126	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	184	ASN	0	-0.020	-0.016	30.449	0.002	0.002	0.000	0.000	0.000	0.000
188	A	185	ARG	1	0.827	0.910	27.353	0.028	0.028	0.000	0.000	0.000	0.000
189	A	186	LEU	0	-0.004	0.016	25.456	0.001	0.001	0.000	0.000	0.000	0.000
190	A	187	GLU	-1	-0.885	-0.956	25.582	0.016	0.016	0.000	0.000	0.000	0.000
191	A	188	ASP	-1	-0.910	-0.966	25.374	0.022	0.022	0.000	0.000	0.000	0.000
192	A	189	ILE	0	-0.012	0.004	21.101	0.004	0.004	0.000	0.000	0.000	0.000
193	A	190	ARG	1	0.760	0.874	20.619	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	191	LYS	1	0.853	0.928	20.061	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	192	LEU	-1	-0.937	-0.934	17.716	0.076	0.076	0.000	0.000	0.000	0.000

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