FMO DATABASE

FMODB ID: VQLZ1

Calculation Name: 3QPA-A-Xray372

Preferred Name: Cutinase 1

Target Type: SINGLE PROTEIN

Ligand Name: monoethylphosphorylserine

ligand 3-letter code: MIR

PDB ID: 3QPA

Chain ID: A

ChEMBL ID: CHEMBL2176862

UniProt ID: P00590

Base Structure: X-ray

Registration Date: 2023-09-23

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	195
LigandCharge	MIR=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2086139.688984
FMO2-HF: Nuclear repulsion	2013702.708112
FMO2-HF: Total energy	-72436.980872
FMO2-MP2: Total energy	-72647.95455

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:16:GLY)

Summations of interaction energy for fragment #1(A:16:GLY)

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.
7.859	-2.685	8.433	5.035	-2.925	-0.009

Interaction energy analysis for fragmet #1(A:16:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / 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	18	THR	0	0.053	0.022	2.256	9.868	-1.286	8.040	5.220	-2.106	-0.007
4	A	19	THR	0	-0.005	0.007	3.337	-0.711	-0.821	0.077	0.114	-0.082	0.000
5	A	20	ARG	1	0.657	0.807	6.195	0.841	0.841	0.000	0.000	0.000	0.000
6	A	21	ASP	-1	-0.800	-0.902	8.654	0.331	0.331	0.000	0.000	0.000	0.000
7	A	22	ASP	-1	-0.774	-0.871	12.033	-0.581	-0.581	0.000	0.000	0.000	0.000
8	A	23	LEU	0	-0.004	0.015	13.976	0.003	0.003	0.000	0.000	0.000	0.000
9	A	24	ILE	0	-0.070	-0.034	15.597	0.011	0.011	0.000	0.000	0.000	0.000
10	A	25	ASN	0	-0.074	-0.041	14.640	0.028	0.028	0.000	0.000	0.000	0.000
11	A	26	GLY	0	0.020	0.032	17.719	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	27	ASN	0	0.000	-0.009	19.303	0.039	0.039	0.000	0.000	0.000	0.000
13	A	28	SER	0	0.040	-0.001	22.515	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	29	ALA	0	-0.034	-0.011	25.093	0.003	0.003	0.000	0.000	0.000	0.000
15	A	30	SER	0	-0.051	-0.030	23.157	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	31	CYS	0	-0.054	-0.020	22.526	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	32	ALA	0	0.001	0.028	18.692	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	33	ASP	-1	-0.883	-0.941	20.747	-0.224	-0.224	0.000	0.000	0.000	0.000
19	A	34	VAL	0	-0.044	-0.021	17.821	0.024	0.024	0.000	0.000	0.000	0.000
20	A	35	ILE	0	0.000	-0.004	17.032	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	36	PHE	0	0.004	-0.008	10.778	0.028	0.028	0.000	0.000	0.000	0.000
22	A	37	ILE	0	-0.004	0.001	13.915	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	38	TYR	0	-0.012	-0.001	9.825	0.024	0.024	0.000	0.000	0.000	0.000
24	A	39	ALA	0	0.019	0.009	12.296	0.081	0.081	0.000	0.000	0.000	0.000
25	A	40	ARG	1	0.843	0.938	10.125	-0.841	-0.841	0.000	0.000	0.000	0.000
26	A	41	GLY	0	0.044	0.028	11.823	-0.109	-0.109	0.000	0.000	0.000	0.000
27	A	42	SER	0	0.014	-0.042	13.643	0.077	0.077	0.000	0.000	0.000	0.000
28	A	43	THR	0	-0.072	-0.031	14.978	0.017	0.017	0.000	0.000	0.000	0.000
29	A	44	GLU	-1	-0.773	-0.858	9.652	1.211	1.211	0.000	0.000	0.000	0.000
30	A	45	THR	0	0.004	-0.009	7.221	0.010	0.010	0.000	0.000	0.000	0.000
31	A	46	GLY	0	-0.006	-0.004	6.991	0.182	0.182	0.000	0.000	0.000	0.000
32	A	47	ASN	0	0.026	-0.004	7.700	-0.163	-0.163	0.000	0.000	0.000	0.000
33	A	48	LEU	0	-0.010	0.006	5.212	-0.268	-0.268	0.000	0.000	0.000	0.000
34	A	49	GLY	0	-0.027	-0.007	6.918	-0.232	-0.232	0.000	0.000	0.000	0.000
35	A	50	THR	0	-0.053	-0.049	5.408	0.605	0.605	0.000	0.000	0.000	0.000
36	A	51	LEU	0	-0.005	-0.002	6.501	-0.321	-0.321	0.000	0.000	0.000	0.000
37	A	52	GLY	0	0.049	0.026	7.629	-0.373	-0.373	0.000	0.000	0.000	0.000
38	A	53	PRO	0	-0.009	-0.014	2.810	-1.179	-0.486	0.317	-0.295	-0.716	-0.002
39	A	54	SER	0	-0.009	-0.003	5.094	-0.426	-0.399	-0.001	-0.004	-0.021	0.000
40	A	55	ILE	0	0.017	0.020	6.866	0.129	0.129	0.000	0.000	0.000	0.000
41	A	56	ALA	0	0.003	-0.003	7.322	0.041	0.041	0.000	0.000	0.000	0.000
42	A	57	SER	0	-0.003	0.009	7.256	0.269	0.269	0.000	0.000	0.000	0.000
43	A	58	ASN	0	-0.002	-0.014	9.097	0.289	0.289	0.000	0.000	0.000	0.000
44	A	59	LEU	0	-0.007	0.001	12.059	0.147	0.147	0.000	0.000	0.000	0.000
45	A	60	GLU	-1	-0.813	-0.912	9.843	-1.641	-1.641	0.000	0.000	0.000	0.000
46	A	61	SER	0	-0.051	-0.020	12.913	0.106	0.106	0.000	0.000	0.000	0.000
47	A	62	ALA	0	-0.068	-0.018	15.234	0.086	0.086	0.000	0.000	0.000	0.000
48	A	63	PHE	0	-0.010	-0.022	17.030	0.068	0.068	0.000	0.000	0.000	0.000
49	A	64	GLY	0	0.069	0.053	17.508	0.052	0.052	0.000	0.000	0.000	0.000
50	A	65	LYS	1	0.906	0.936	11.008	0.802	0.802	0.000	0.000	0.000	0.000
51	A	66	ASP	-1	-0.906	-0.966	15.425	-0.423	-0.423	0.000	0.000	0.000	0.000
52	A	67	GLY	0	0.028	0.036	18.266	0.051	0.051	0.000	0.000	0.000	0.000
53	A	68	VAL	0	-0.067	-0.037	14.023	0.026	0.026	0.000	0.000	0.000	0.000
54	A	69	TRP	0	-0.004	0.007	14.484	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	70	ILE	0	-0.031	-0.027	8.504	0.015	0.015	0.000	0.000	0.000	0.000
56	A	71	GLN	0	-0.023	-0.022	11.483	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	72	GLY	0	0.032	0.014	10.256	0.006	0.006	0.000	0.000	0.000	0.000
58	A	73	VAL	0	-0.018	-0.011	11.130	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	74	GLY	0	0.009	-0.012	13.571	0.103	0.103	0.000	0.000	0.000	0.000
60	A	75	GLY	0	0.043	0.030	14.101	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	76	ALA	0	-0.047	-0.038	17.429	0.044	0.044	0.000	0.000	0.000	0.000
62	A	77	TYR	0	-0.046	-0.030	14.440	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	78	ARG	1	0.904	0.938	15.880	-0.318	-0.318	0.000	0.000	0.000	0.000
64	A	79	ALA	0	-0.006	0.033	14.772	0.050	0.050	0.000	0.000	0.000	0.000
65	A	80	THR	0	0.051	0.023	16.769	0.062	0.062	0.000	0.000	0.000	0.000
66	A	81	LEU	0	0.065	0.029	19.805	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	82	GLY	0	0.025	0.011	21.019	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	83	ASP	-1	-0.845	-0.939	22.138	0.239	0.239	0.000	0.000	0.000	0.000
69	A	84	ASN	0	-0.079	-0.052	20.294	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	85	ALA	0	-0.023	-0.015	23.905	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	86	LEU	0	-0.022	0.012	25.713	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	87	PRO	0	0.006	0.002	28.143	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	88	ARG	1	0.767	0.838	26.875	-0.084	-0.084	0.000	0.000	0.000	0.000
74	A	89	GLY	0	-0.044	-0.012	24.663	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	90	THR	0	0.027	-0.005	20.787	0.022	0.022	0.000	0.000	0.000	0.000
76	A	91	SER	0	0.013	0.023	22.447	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	92	SER	0	0.049	0.002	24.162	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	93	ALA	0	-0.022	-0.004	23.737	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	94	ALA	0	0.013	0.003	19.792	0.001	0.001	0.000	0.000	0.000	0.000
80	A	95	ILE	0	0.056	0.023	20.861	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	96	ARG	1	0.945	0.981	23.244	-0.128	-0.128	0.000	0.000	0.000	0.000
82	A	97	GLU	-1	-0.878	-0.932	17.934	0.186	0.186	0.000	0.000	0.000	0.000
83	A	98	MET	0	0.004	0.009	16.658	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	99	LEU	0	-0.004	0.000	19.876	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	100	GLY	0	0.014	0.013	22.855	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	101	LEU	0	-0.021	-0.012	16.005	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	102	PHE	0	0.059	0.011	20.045	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	103	GLN	0	-0.002	0.000	22.022	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	104	GLN	0	0.020	-0.003	20.305	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	105	ALA	0	0.015	0.008	20.396	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	106	ASN	0	-0.006	0.004	22.200	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	107	THR	0	-0.022	-0.011	25.799	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	108	LYS	1	0.858	0.938	20.571	0.042	0.042	0.000	0.000	0.000	0.000
94	A	110	PRO	0	0.006	0.007	25.224	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	111	ASP	-1	-0.882	-0.936	27.684	-0.099	-0.099	0.000	0.000	0.000	0.000
96	A	112	ALA	0	-0.038	-0.007	22.118	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	113	THR	0	-0.049	-0.015	22.896	0.015	0.015	0.000	0.000	0.000	0.000
98	A	114	LEU	0	-0.005	-0.001	20.447	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	115	ILE	0	-0.002	-0.002	16.288	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	116	ALA	0	0.009	0.007	16.696	0.002	0.002	0.000	0.000	0.000	0.000
101	A	117	GLY	0	0.030	-0.003	15.215	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	118	GLY	0	0.013	0.008	14.236	0.034	0.034	0.000	0.000	0.000	0.000
103	A	119	TYR	0	-0.070	-0.035	12.367	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	120	MIR	-1	-0.790	-0.838	14.987	0.481	0.481	0.000	0.000	0.000	0.000
105	A	121	GLN	0	0.027	-0.001	17.657	-0.056	-0.056	0.000	0.000	0.000	0.000
106	A	122	GLY	0	0.041	0.022	15.495	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	123	ALA	0	-0.049	-0.024	16.561	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	124	ALA	0	-0.008	-0.001	18.737	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	125	LEU	0	-0.032	-0.007	17.176	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	126	ALA	0	0.045	0.008	18.069	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	127	ALA	0	-0.020	-0.009	20.021	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	128	ALA	0	0.011	0.003	23.447	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	129	SER	0	0.004	-0.020	21.721	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	130	ILE	0	-0.009	-0.005	21.059	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	131	GLU	-1	-0.914	-0.941	24.858	0.042	0.042	0.000	0.000	0.000	0.000
116	A	132	ASP	-1	-0.780	-0.882	27.375	0.060	0.060	0.000	0.000	0.000	0.000
117	A	133	LEU	0	-0.114	-0.028	24.313	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	134	ASP	-1	-0.837	-0.921	27.961	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	135	SER	0	0.042	-0.002	29.629	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	136	ALA	0	0.040	0.036	30.822	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	137	ILE	0	-0.037	-0.019	25.292	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	138	ARG	1	0.861	0.920	26.126	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	139	ASP	-1	-0.901	-0.952	26.723	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	140	LYS	1	0.828	0.916	25.947	0.067	0.067	0.000	0.000	0.000	0.000
125	A	141	ILE	0	-0.056	-0.010	21.215	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	142	ALA	0	0.009	0.010	23.125	0.013	0.013	0.000	0.000	0.000	0.000
127	A	143	GLY	0	0.011	0.000	21.918	0.002	0.002	0.000	0.000	0.000	0.000
128	A	144	THR	0	-0.010	-0.014	19.290	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	145	VAL	0	-0.035	-0.004	15.391	0.007	0.007	0.000	0.000	0.000	0.000
130	A	146	LEU	0	-0.024	-0.004	17.265	0.027	0.027	0.000	0.000	0.000	0.000
131	A	147	PHE	0	0.044	0.022	13.507	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	148	GLY	0	0.022	0.008	17.275	0.049	0.049	0.000	0.000	0.000	0.000
133	A	149	TYR	0	-0.013	-0.037	19.310	0.033	0.033	0.000	0.000	0.000	0.000
134	A	150	THR	0	0.075	0.030	20.985	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	151	LYS	1	0.941	0.984	23.384	-0.131	-0.131	0.000	0.000	0.000	0.000
136	A	152	ASN	0	0.005	0.008	24.853	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	153	LEU	0	0.025	0.020	26.631	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	154	GLN	0	-0.014	-0.020	28.798	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	155	ASN	0	0.034	0.020	26.996	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	156	ARG	1	0.859	0.919	30.267	-0.050	-0.050	0.000	0.000	0.000	0.000
141	A	157	GLY	0	0.020	0.016	27.402	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	158	ARG	1	0.844	0.932	27.259	0.001	0.001	0.000	0.000	0.000	0.000
143	A	159	ILE	0	0.035	0.036	22.583	0.015	0.015	0.000	0.000	0.000	0.000
144	A	160	PRO	0	0.025	0.008	26.886	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	161	ASN	0	-0.022	-0.006	29.175	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	162	TYR	0	0.013	-0.004	23.905	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	163	PRO	0	0.019	0.021	28.529	0.006	0.006	0.000	0.000	0.000	0.000
148	A	164	ALA	0	0.019	-0.008	28.200	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	165	ASP	-1	-0.831	-0.901	27.821	-0.091	-0.091	0.000	0.000	0.000	0.000
150	A	166	ARG	1	0.899	0.968	25.339	0.076	0.076	0.000	0.000	0.000	0.000
151	A	167	THR	0	-0.031	-0.023	23.660	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	168	LYS	1	0.937	0.987	20.525	0.126	0.126	0.000	0.000	0.000	0.000
153	A	169	VAL	0	-0.025	-0.014	20.679	0.002	0.002	0.000	0.000	0.000	0.000
154	A	170	PHE	0	-0.011	0.003	17.935	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	171	CYS	0	-0.065	-0.032	19.755	0.029	0.029	0.000	0.000	0.000	0.000
156	A	172	ASN	0	0.002	0.007	18.257	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	173	THR	0	0.037	0.001	22.309	0.013	0.013	0.000	0.000	0.000	0.000
158	A	174	GLY	0	0.021	0.007	24.685	0.005	0.005	0.000	0.000	0.000	0.000
159	A	175	ASP	-1	-0.756	-0.845	20.480	0.207	0.207	0.000	0.000	0.000	0.000
160	A	176	LEU	0	0.033	-0.003	23.500	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	177	VAL	0	-0.004	0.004	21.307	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	179	THR	0	-0.058	-0.038	25.434	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	180	GLY	0	0.031	0.013	28.274	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	181	SER	0	-0.022	0.012	27.944	0.007	0.007	0.000	0.000	0.000	0.000
165	A	182	LEU	0	0.039	0.001	24.182	0.005	0.005	0.000	0.000	0.000	0.000
166	A	183	ILE	0	-0.038	-0.012	24.733	0.024	0.024	0.000	0.000	0.000	0.000
167	A	184	VAL	0	0.024	0.015	19.564	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	185	ALA	0	0.027	0.014	22.509	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	186	ALA	0	0.048	0.008	20.339	0.014	0.014	0.000	0.000	0.000	0.000
170	A	187	PRO	0	0.039	0.018	19.262	0.018	0.018	0.000	0.000	0.000	0.000
171	A	188	HIS	1	0.782	0.868	17.980	-0.313	-0.313	0.000	0.000	0.000	0.000
172	A	189	LEU	0	0.000	0.007	15.182	0.029	0.029	0.000	0.000	0.000	0.000
173	A	190	ALA	0	-0.034	-0.007	14.501	0.022	0.022	0.000	0.000	0.000	0.000
174	A	191	TYR	0	0.025	-0.003	13.792	-0.057	-0.057	0.000	0.000	0.000	0.000
175	A	192	GLY	0	0.006	0.008	10.689	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	193	PRO	0	-0.019	-0.034	11.562	-0.134	-0.134	0.000	0.000	0.000	0.000
177	A	194	ASP	-1	-0.780	-0.904	14.024	-0.146	-0.146	0.000	0.000	0.000	0.000
178	A	195	ALA	0	-0.046	-0.029	9.973	-0.044	-0.044	0.000	0.000	0.000	0.000
179	A	196	ARG	1	0.931	0.958	9.286	0.262	0.262	0.000	0.000	0.000	0.000
180	A	197	GLY	0	0.039	0.034	11.474	-0.062	-0.062	0.000	0.000	0.000	0.000
181	A	198	PRO	0	0.032	0.020	15.184	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	199	ALA	0	-0.010	-0.006	14.201	0.024	0.024	0.000	0.000	0.000	0.000
183	A	200	PRO	0	0.004	-0.003	12.508	0.021	0.021	0.000	0.000	0.000	0.000
184	A	201	GLU	-1	-0.945	-0.956	15.153	-0.255	-0.255	0.000	0.000	0.000	0.000
185	A	202	PHE	0	0.009	0.001	18.400	0.022	0.022	0.000	0.000	0.000	0.000
186	A	203	LEU	0	-0.024	-0.014	15.181	0.017	0.017	0.000	0.000	0.000	0.000
187	A	204	ILE	0	-0.007	-0.005	15.944	0.016	0.016	0.000	0.000	0.000	0.000
188	A	205	GLU	-1	-0.951	-0.967	19.788	-0.153	-0.153	0.000	0.000	0.000	0.000
189	A	206	LYS	1	0.837	0.901	22.550	0.145	0.145	0.000	0.000	0.000	0.000
190	A	207	VAL	0	0.002	0.002	20.183	0.019	0.019	0.000	0.000	0.000	0.000
191	A	208	ARG	1	0.925	0.962	20.983	0.356	0.356	0.000	0.000	0.000	0.000
192	A	209	ALA	0	-0.054	-0.009	25.359	0.014	0.014	0.000	0.000	0.000	0.000
193	A	210	VAL	0	-0.046	-0.025	26.337	0.013	0.013	0.000	0.000	0.000	0.000
194	A	211	ARG	1	0.887	0.942	24.010	0.207	0.207	0.000	0.000	0.000	0.000
195	A	212	GLY	0	-0.021	-0.001	26.874	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:GLY)