FMO DATABASE

FMODB ID: LZRQ9

Calculation Name: 2A22-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A22

Chain ID: A

ChEMBL ID:

UniProt ID: Q5CYJ7

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2179243.036231
FMO2-HF: Nuclear repulsion	2103648.35478
FMO2-HF: Total energy	-75594.68145
FMO2-MP2: Total energy	-75813.943514

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
50.237	52.481	-0.021	-1.098	-1.125	0.003

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.908 / q_NPA : -0.971

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	6	GLY	0	-0.031	-0.008	3.816	-3.466	-1.222	-0.021	-1.098	-1.125	0.003
4	A	7	ASP	-1	-0.841	-0.906	5.555	28.755	28.755	0.000	0.000	0.000	0.000
5	A	8	LEU	0	-0.058	-0.036	8.084	-1.213	-1.213	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.023	0.004	10.959	-0.298	-0.298	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.008	0.005	13.754	-0.658	-0.658	0.000	0.000	0.000	0.000
8	A	11	LEU	0	-0.018	-0.009	16.957	-0.318	-0.318	0.000	0.000	0.000	0.000
9	A	12	ILE	0	0.024	-0.006	20.017	-0.299	-0.299	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.097	0.039	22.961	0.079	0.079	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.808	-0.913	26.153	9.447	9.447	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.024	0.012	25.801	-0.140	-0.140	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.900	0.958	30.082	-8.770	-8.770	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.020	0.055	29.807	-0.267	-0.267	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.011	-0.026	33.373	0.081	0.081	0.000	0.000	0.000	0.000
16	A	19	TYR	0	-0.057	-0.037	36.070	-0.205	-0.205	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.002	0.001	36.681	-0.197	-0.197	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.010	0.000	33.830	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	22	LYS	1	0.963	0.973	35.020	-8.261	-8.261	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.945	-0.966	31.005	9.132	9.132	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.013	0.002	24.736	-0.080	-0.080	0.000	0.000	0.000	0.000
22	A	25	PRO	0	0.040	0.028	27.957	-0.131	-0.131	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.046	0.014	27.505	0.427	0.427	0.000	0.000	0.000	0.000
24	A	27	ASN	0	0.012	-0.005	26.723	0.341	0.341	0.000	0.000	0.000	0.000
25	A	28	PHE	0	-0.006	0.001	23.974	0.363	0.363	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.942	0.972	22.485	-11.151	-11.151	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.933	-0.978	20.548	13.579	13.579	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.051	-0.019	18.740	0.725	0.725	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.008	-0.022	17.605	0.819	0.819	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.019	0.011	17.866	0.267	0.267	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.052	-0.012	13.169	1.284	1.284	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.833	-0.930	10.320	22.241	22.241	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.851	0.923	8.348	-28.110	-28.110	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.012	0.017	9.075	0.891	0.891	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.009	-0.010	6.147	-1.268	-1.268	0.000	0.000	0.000	0.000
36	A	39	TYR	0	-0.024	-0.017	8.139	-0.243	-0.243	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.019	0.028	12.529	-0.192	-0.192	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.038	-0.020	15.889	-0.227	-0.227	0.000	0.000	0.000	0.000
39	A	42	CYS	0	-0.008	-0.001	18.718	-0.423	-0.423	0.000	0.000	0.000	0.000
40	A	43	THR	0	0.031	-0.003	22.164	-0.126	-0.126	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.091	0.054	25.266	-0.389	-0.389	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.067	-0.047	27.574	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.017	0.009	25.780	0.022	0.022	0.000	0.000	0.000	0.000
44	A	47	CYS	0	-0.082	-0.016	28.916	-0.116	-0.116	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.037	0.033	30.778	-0.176	-0.176	0.000	0.000	0.000	0.000
46	A	49	GLN	0	0.080	0.029	28.101	0.194	0.194	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.908	-0.951	28.129	9.861	9.861	0.000	0.000	0.000	0.000
48	A	51	TYR	0	0.030	-0.014	26.546	0.487	0.487	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.021	-0.002	24.790	0.515	0.515	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.929	-0.967	23.361	10.775	10.775	0.000	0.000	0.000	0.000
51	A	54	MET	0	-0.028	0.000	21.834	0.547	0.547	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.013	-0.021	20.503	0.639	0.639	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.808	0.901	18.800	-12.486	-12.486	0.000	0.000	0.000	0.000
54	A	57	ASN	0	-0.042	-0.022	17.895	0.844	0.844	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.040	0.012	14.797	0.516	0.516	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.004	-0.006	10.686	1.189	1.189	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.951	0.984	9.992	-22.062	-22.062	0.000	0.000	0.000	0.000
58	A	61	ASN	0	-0.029	-0.010	9.524	-1.650	-1.650	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.040	0.027	13.502	0.114	0.114	0.000	0.000	0.000	0.000
60	A	63	TYR	0	-0.003	-0.001	14.340	-0.278	-0.278	0.000	0.000	0.000	0.000
61	A	64	ILE	0	0.018	-0.001	19.280	0.011	0.011	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.049	-0.006	22.897	-0.137	-0.137	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.009	-0.004	25.694	-0.088	-0.088	0.000	0.000	0.000	0.000
64	A	67	GLY	0	-0.022	-0.031	29.403	0.011	0.011	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.905	-0.958	31.526	8.113	8.113	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.019	-0.021	34.376	-0.225	-0.225	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.771	-0.884	30.355	9.475	9.475	0.000	0.000	0.000	0.000
68	A	71	SER	0	-0.024	-0.018	33.654	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.012	-0.005	34.933	-0.145	-0.145	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.047	-0.006	28.654	0.121	0.121	0.000	0.000	0.000	0.000
71	A	74	PHE	0	-0.022	-0.004	28.760	-0.163	-0.163	0.000	0.000	0.000	0.000
72	A	75	ASN	0	-0.016	-0.030	24.371	0.561	0.561	0.000	0.000	0.000	0.000
73	A	76	PRO	0	-0.007	-0.010	23.390	-0.188	-0.188	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.848	-0.914	21.204	13.025	13.025	0.000	0.000	0.000	0.000
75	A	78	PRO	0	-0.016	0.011	22.656	-0.432	-0.432	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.951	-0.981	24.328	10.248	10.248	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.060	-0.056	25.737	-0.378	-0.378	0.000	0.000	0.000	0.000
78	A	81	ASN	0	-0.031	-0.020	27.561	-0.287	-0.287	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.037	0.018	29.094	-0.300	-0.300	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.029	-0.003	29.846	-0.061	-0.061	0.000	0.000	0.000	0.000
81	A	84	PHE	0	0.035	0.022	24.547	0.396	0.396	0.000	0.000	0.000	0.000
82	A	85	PRO	0	-0.022	0.011	23.858	-0.324	-0.324	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.862	-0.945	27.107	8.805	8.805	0.000	0.000	0.000	0.000
84	A	87	TYR	0	-0.058	-0.049	25.331	-0.115	-0.115	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.018	0.015	19.600	0.009	0.009	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.026	-0.019	19.750	-0.090	-0.090	0.000	0.000	0.000	0.000
87	A	90	VAL	0	-0.018	-0.001	14.124	0.061	0.061	0.000	0.000	0.000	0.000
88	A	91	GLN	0	-0.036	-0.018	12.908	-1.167	-1.167	0.000	0.000	0.000	0.000
89	A	92	ILE	0	-0.017	-0.015	9.982	0.619	0.619	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.066	0.037	9.396	-0.288	-0.288	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.980	-0.990	10.142	19.775	19.775	0.000	0.000	0.000	0.000
92	A	95	PHE	0	-0.050	-0.022	13.428	-1.305	-1.305	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.902	0.975	14.971	-12.041	-12.041	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.023	-0.022	14.967	-0.563	-0.563	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.021	0.006	18.661	-0.090	-0.090	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.000	0.005	20.378	0.110	0.110	0.000	0.000	0.000	0.000
97	A	100	MET	0	0.004	-0.016	22.933	-0.276	-0.276	0.000	0.000	0.000	0.000
98	A	101	HIS	0	0.050	0.044	26.558	-0.270	-0.270	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.035	0.011	29.037	0.017	0.017	0.000	0.000	0.000	0.000
100	A	103	ASN	0	-0.015	-0.009	31.245	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	104	GLN	0	0.065	0.030	30.452	-0.238	-0.238	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.067	-0.014	31.483	-0.072	-0.072	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.044	0.004	34.702	-0.147	-0.147	0.000	0.000	0.000	0.000
104	A	107	PRO	0	0.049	-0.008	38.378	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	108	TRP	0	0.031	-0.009	35.877	0.118	0.118	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.830	-0.883	32.300	8.988	8.988	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.840	-0.907	34.335	7.946	7.946	0.000	0.000	0.000	0.000
108	A	111	PRO	0	0.003	-0.003	33.138	0.164	0.164	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.031	0.026	33.257	0.217	0.217	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.022	0.006	35.011	0.168	0.168	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.025	-0.029	29.555	0.163	0.163	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.829	-0.914	30.212	9.363	9.363	0.000	0.000	0.000	0.000
113	A	116	GLN	0	-0.047	-0.036	30.929	0.053	0.053	0.000	0.000	0.000	0.000
114	A	117	TRP	0	0.021	0.005	29.368	0.094	0.094	0.000	0.000	0.000	0.000
115	A	118	GLN	0	0.018	0.013	25.826	-0.079	-0.079	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.850	0.932	26.666	-8.817	-8.817	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.925	0.974	28.890	-8.664	-8.664	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.037	-0.025	24.710	0.017	0.017	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.921	-0.938	24.533	11.572	11.572	0.000	0.000	0.000	0.000
120	A	123	CYS	0	-0.059	-0.015	21.379	0.275	0.275	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.840	-0.937	19.082	13.379	13.379	0.000	0.000	0.000	0.000
122	A	125	ILE	0	-0.021	-0.018	17.350	-0.232	-0.232	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.027	-0.017	21.284	0.045	0.045	0.000	0.000	0.000	0.000
124	A	127	VAL	0	-0.025	-0.014	20.145	-0.123	-0.123	0.000	0.000	0.000	0.000
125	A	128	THR	0	0.034	0.001	23.493	-0.144	-0.144	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.004	-0.003	26.846	0.209	0.209	0.000	0.000	0.000	0.000
127	A	130	HIS	1	0.804	0.933	28.879	-8.697	-8.697	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.045	-0.095	32.390	-0.156	-0.156	0.000	0.000	0.000	0.000
129	A	132	HIS	0	0.002	0.030	32.121	-0.178	-0.178	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.980	1.001	32.711	-8.511	-8.511	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.006	0.013	26.371	0.161	0.161	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.827	0.905	28.213	-9.608	-9.608	0.000	0.000	0.000	0.000
133	A	136	VAL	0	0.072	0.040	24.664	0.337	0.337	0.000	0.000	0.000	0.000
134	A	137	PHE	0	-0.082	-0.041	26.966	-0.361	-0.361	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.834	-0.898	26.012	10.819	10.819	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.918	0.957	27.635	-9.245	-9.245	0.000	0.000	0.000	0.000
137	A	140	ASN	0	-0.089	-0.056	28.857	0.022	0.022	0.000	0.000	0.000	0.000
138	A	141	GLY	0	-0.013	-0.017	26.112	0.064	0.064	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.883	0.970	24.088	-10.656	-10.656	0.000	0.000	0.000	0.000
140	A	143	LEU	0	0.018	0.009	20.477	-0.304	-0.304	0.000	0.000	0.000	0.000
141	A	144	PHE	0	-0.030	-0.017	23.806	0.120	0.120	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.005	-0.012	20.771	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	146	ASN	0	0.030	0.025	24.861	0.085	0.085	0.000	0.000	0.000	0.000
144	A	147	PRO	0	0.029	0.008	23.370	-0.069	-0.069	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.040	0.028	25.446	-0.042	-0.042	0.000	0.000	0.000	0.000
146	A	149	THR	0	-0.025	-0.008	28.154	0.133	0.133	0.000	0.000	0.000	0.000
147	A	150	ALA	0	0.044	0.010	26.232	0.020	0.020	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.074	-0.086	27.842	0.076	0.076	0.000	0.000	0.000	0.000
149	A	152	GLY	0	-0.003	0.008	30.927	-0.152	-0.152	0.000	0.000	0.000	0.000
150	A	153	ALA	0	-0.005	0.024	33.521	-0.306	-0.306	0.000	0.000	0.000	0.000
151	A	154	PHE	0	0.021	-0.003	35.599	0.038	0.038	0.000	0.000	0.000	0.000
152	A	155	SER	0	0.015	0.001	36.927	-0.085	-0.085	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.016	-0.004	38.749	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.088	-0.038	36.969	-0.091	-0.091	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.046	-0.049	35.563	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	159	PRO	0	-0.050	-0.011	37.896	0.142	0.142	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.918	-0.968	38.641	7.423	7.423	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.031	-0.001	33.743	0.109	0.109	0.000	0.000	0.000	0.000
159	A	162	PRO	0	-0.036	-0.007	31.615	-0.064	-0.064	0.000	0.000	0.000	0.000
160	A	163	PRO	0	-0.008	-0.001	29.702	0.134	0.134	0.000	0.000	0.000	0.000
161	A	164	SER	0	-0.032	-0.043	26.934	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	165	PHE	0	-0.022	-0.006	19.660	0.048	0.048	0.000	0.000	0.000	0.000
163	A	166	MET	0	-0.044	-0.009	20.664	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.004	0.011	15.105	0.294	0.294	0.000	0.000	0.000	0.000
165	A	168	MET	0	-0.006	0.008	15.457	-0.343	-0.343	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.000	0.002	11.790	0.941	0.941	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.006	0.000	10.955	-1.279	-1.279	0.000	0.000	0.000	0.000
168	A	171	GLN	0	0.029	0.001	8.905	1.854	1.854	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.035	0.032	10.056	-1.421	-1.421	0.000	0.000	0.000	0.000
170	A	173	ASN	0	0.021	-0.004	11.853	-0.799	-0.799	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.912	0.940	14.335	-19.078	-19.078	0.000	0.000	0.000	0.000
172	A	175	VAL	0	0.064	0.043	14.383	1.082	1.082	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.014	0.009	15.418	-0.864	-0.864	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.028	-0.017	16.378	0.680	0.680	0.000	0.000	0.000	0.000
175	A	178	TYR	0	0.004	-0.006	15.514	-0.877	-0.877	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.016	0.002	20.047	0.096	0.096	0.000	0.000	0.000	0.000
177	A	180	TYR	0	0.000	-0.014	19.232	0.005	0.005	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.766	-0.901	24.466	9.949	9.949	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.061	-0.007	28.120	0.074	0.074	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.913	0.940	30.384	-9.445	-9.445	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.901	-0.944	33.828	8.268	8.268	0.000	0.000	0.000	0.000
182	A	185	GLY	0	-0.027	-0.008	34.099	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.916	0.954	30.023	-9.791	-9.791	0.000	0.000	0.000	0.000
184	A	187	THR	0	0.013	0.000	24.908	-0.202	-0.202	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.094	-0.042	27.704	0.008	0.008	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.032	0.011	21.324	0.238	0.238	0.000	0.000	0.000	0.000
187	A	190	ALA	0	-0.018	0.006	24.635	-0.283	-0.283	0.000	0.000	0.000	0.000
188	A	191	MET	0	-0.014	0.012	20.216	0.403	0.403	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.051	-0.031	21.818	-0.763	-0.763	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.917	-0.967	19.182	16.033	16.033	0.000	0.000	0.000	0.000
191	A	194	PHE	0	0.001	0.002	19.989	-0.812	-0.812	0.000	0.000	0.000	0.000
192	A	195	SER	0	-0.033	-0.024	19.171	0.898	0.898	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.965	1.001	19.035	-13.191	-13.191	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)