FMO DATABASE

FMODB ID: XN3QQ

Calculation Name: 2GZQ-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GZQ

Chain ID: A

ChEMBL ID:

UniProt ID: A5K000

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	192
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2264301.498929
FMO2-HF: Nuclear repulsion	2187216.942667
FMO2-HF: Total energy	-77084.556262
FMO2-MP2: Total energy	-77307.308614

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.
0.694	1.63	6.055	-3.794	-3.198	-0.012

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 : 0.004 / q_NPA : -0.024

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	GLY	0	0.042	0.044	3.296	0.533	1.810	0.001	-0.606	-0.672	0.000
4	A	4	PRO	0	0.013	-0.008	4.176	-0.587	-0.565	0.004	-0.093	0.068	0.000
5	A	5	PRO	0	-0.058	-0.029	5.308	-0.348	-0.348	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.073	0.055	7.360	0.182	0.182	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.059	0.011	10.734	0.041	0.041	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.939	-0.969	13.226	-0.383	-0.383	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.774	-0.873	7.192	-1.049	-1.049	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.014	-0.019	9.836	0.068	0.068	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.862	0.914	12.931	0.156	0.156	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.846	0.936	10.446	0.428	0.428	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.890	-0.938	11.878	-0.148	-0.148	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.885	0.931	15.113	0.119	0.119	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.016	0.014	11.773	0.025	0.025	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.022	0.067	15.550	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.028	-0.039	17.709	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.063	-0.043	18.804	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.017	-0.002	15.357	0.011	0.011	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.025	0.010	12.885	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.009	-0.007	18.462	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.882	-0.943	20.606	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.888	-0.934	18.311	-0.081	-0.081	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.034	-0.007	18.495	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.041	-0.014	14.787	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.814	-0.902	16.044	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.077	-0.040	10.251	0.042	0.042	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.046	0.014	11.308	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.025	0.009	10.103	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.898	-0.965	3.742	0.787	1.467	0.015	-0.360	-0.336	-0.002
31	A	31	MET	0	-0.030	-0.016	5.430	-0.191	-0.191	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.044	-0.004	5.351	0.481	0.481	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.024	-0.002	6.200	-0.622	-0.622	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.035	0.024	8.507	0.029	0.029	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.015	-0.026	10.882	-0.098	-0.098	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.874	0.941	13.631	-0.317	-0.317	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.016	0.015	13.486	0.054	0.054	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.078	0.040	12.172	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.784	0.896	11.993	-0.299	-0.299	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.828	-0.920	6.690	0.981	0.981	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.069	-0.026	7.066	-0.236	-0.236	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.003	-0.015	2.524	2.798	1.716	4.418	-1.976	-1.361	-0.011
43	A	43	HIS	1	0.869	0.929	2.511	-0.038	-0.127	1.616	-0.714	-0.813	0.001
44	A	44	GLY	0	-0.002	0.007	5.586	-0.191	-0.191	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.036	0.032	7.931	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.011	-0.012	9.713	0.055	0.055	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.011	-0.001	10.686	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.912	-0.955	13.907	0.091	0.091	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.044	0.007	17.066	0.027	0.027	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.020	0.035	19.307	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.008	-0.022	18.775	0.018	0.018	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.002	-0.025	16.070	0.021	0.021	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.013	0.017	18.349	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.035	-0.015	20.096	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.030	0.027	17.592	0.020	0.020	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.011	-0.003	13.124	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.947	0.986	15.293	-0.282	-0.282	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.011	-0.014	12.923	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.018	0.014	10.418	0.107	0.107	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.919	0.965	8.921	-0.641	-0.641	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.030	0.014	8.507	0.245	0.245	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.010	0.003	7.922	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.976	-0.987	9.769	0.037	0.037	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.959	-0.971	13.446	0.204	0.204	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.058	-0.001	16.521	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.040	0.007	18.263	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.900	-0.951	21.241	0.067	0.067	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.904	-0.950	24.533	0.065	0.065	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.049	-0.015	21.758	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.077	-0.019	20.584	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.002	-0.031	14.121	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.011	-0.006	18.201	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.032	-0.012	12.655	0.022	0.022	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.024	0.012	15.911	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.053	-0.016	14.468	0.039	0.039	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.019	-0.002	15.753	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.771	-0.872	16.387	0.130	0.130	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.040	0.042	16.754	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.797	-0.876	18.324	0.035	0.035	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.016	0.033	21.256	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.032	0.013	23.813	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.059	-0.052	24.485	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.955	0.981	17.770	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.911	0.945	23.197	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.986	0.996	26.577	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.016	0.031	23.917	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.873	-0.946	25.841	0.032	0.032	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.077	-0.055	27.089	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.839	0.943	21.790	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.797	-0.914	20.747	0.083	0.083	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.043	-0.035	21.963	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.019	0.014	20.592	0.017	0.017	0.000	0.000	0.000	0.000
93	A	93	HIS	0	-0.046	-0.030	18.584	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	94	TRP	0	-0.031	-0.025	14.649	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.047	0.029	19.250	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.039	-0.002	18.307	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.036	0.001	19.715	0.017	0.017	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.093	0.019	21.642	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.050	-0.008	16.219	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.962	0.972	19.513	-0.129	-0.129	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.048	0.047	18.000	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.994	0.992	12.737	-0.214	-0.214	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.951	-0.977	12.865	0.448	0.448	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.014	0.004	14.329	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.021	-0.002	15.366	0.048	0.048	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.900	0.926	17.808	-0.230	-0.230	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.010	0.001	17.952	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.028	0.007	18.970	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.827	-0.908	21.035	0.204	0.204	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.952	0.966	23.312	-0.123	-0.123	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.014	0.002	22.911	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	112	CYS	0	-0.083	-0.022	21.320	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.050	0.030	23.908	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.025	-0.025	23.468	0.017	0.017	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.007	0.005	23.883	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.027	0.008	23.435	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.030	0.024	22.975	0.021	0.021	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.002	-0.024	16.831	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.009	0.011	21.671	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.020	0.008	19.914	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.011	-0.016	17.559	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.021	0.026	20.320	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.024	0.016	18.980	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.971	1.000	23.622	-0.079	-0.079	0.000	0.000	0.000	0.000
125	A	125	LYS	1	1.039	1.014	25.779	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.062	-0.027	26.492	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.007	0.002	24.586	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.013	0.007	22.999	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.013	-0.004	16.888	0.011	0.011	0.000	0.000	0.000	0.000
130	A	130	HIS	1	0.771	0.851	18.027	-0.100	-0.100	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.784	0.860	14.026	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.028	0.001	13.676	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.009	-0.014	11.679	0.043	0.043	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.026	-0.017	10.016	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.025	0.009	11.030	0.031	0.031	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.018	0.016	11.445	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.021	0.006	13.905	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.007	0.009	17.140	0.018	0.018	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.011	-0.003	19.718	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	140	LYS	1	1.024	1.011	23.182	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.819	-0.928	25.807	0.115	0.115	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.974	-0.990	26.811	0.059	0.059	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.000	-0.008	27.806	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.828	0.933	25.064	-0.113	-0.113	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.006	-0.012	26.216	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.076	-0.035	28.869	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.045	0.038	25.126	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.054	0.020	28.198	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.033	0.000	28.523	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.061	-0.038	24.863	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.002	0.009	28.140	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.055	0.026	29.662	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.055	-0.052	28.654	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.950	0.971	30.713	-0.066	-0.066	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.033	0.011	32.116	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.765	-0.865	28.785	0.106	0.106	0.000	0.000	0.000	0.000
157	A	157	HIS	0	-0.034	0.000	32.224	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.056	-0.030	34.293	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.024	0.011	28.597	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.016	0.010	30.009	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.785	0.860	23.405	-0.130	-0.130	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.020	-0.006	25.433	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.960	0.990	26.424	-0.046	-0.046	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.022	-0.001	20.424	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	ASN	0	0.030	0.008	25.471	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.034	-0.009	28.667	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.020	0.018	27.220	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.027	-0.009	27.251	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.034	0.002	22.299	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.036	0.011	19.112	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.030	0.013	19.458	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.022	-0.016	21.186	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.020	0.005	23.388	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.016	0.003	18.403	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.015	0.002	22.661	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	MET	0	-0.048	-0.016	24.853	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.096	-0.066	25.535	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.893	-0.921	26.348	0.044	0.044	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.098	-0.035	21.426	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.874	0.934	18.118	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.032	-0.020	14.611	0.020	0.020	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.017	-0.007	13.641	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.068	0.044	10.316	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	PHE	0	0.002	-0.016	8.691	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.025	0.017	3.652	-0.673	-0.545	0.001	-0.045	-0.084	0.000
186	A	186	TRP	0	0.027	0.015	6.987	-0.091	-0.091	0.000	0.000	0.000	0.000
187	A	187	CYS	0	-0.021	0.019	7.784	0.049	0.049	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.024	-0.036	10.308	-0.051	-0.051	0.000	0.000	0.000	0.000
189	A	189	MET	0	0.006	0.021	13.696	0.016	0.016	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.992	0.983	16.538	-0.060	-0.060	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.870	0.913	20.172	-0.079	-0.079	0.000	0.000	0.000	0.000
192	A	192	LYS	0	0.066	0.039	20.887	-0.013	-0.013	0.000	0.000	0.000	0.000

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