FMO DATABASE

FMODB ID: G5G71

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	OptAll
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	-2091500.138447
FMO2-HF: Nuclear repulsion	2019062.891566
FMO2-HF: Total energy	-72437.246881
FMO2-MP2: Total energy	-72648.256439

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.
2.833	-0.865	4.116	2.232	-2.651	-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 : 0.040 / q_NPA : 0.023

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	0.060	0.023	2.541	4.669	0.358	3.663	2.529	-1.881	-0.007
4	A	19	THR	0	-0.022	-0.008	3.554	-0.490	-0.498	0.038	0.013	-0.044	0.000
5	A	20	ARG	1	0.656	0.773	6.497	0.959	0.959	0.000	0.000	0.000	0.000
6	A	21	ASP	-1	-0.740	-0.868	9.024	0.136	0.136	0.000	0.000	0.000	0.000
7	A	22	ASP	-1	-0.795	-0.873	11.807	-0.713	-0.713	0.000	0.000	0.000	0.000
8	A	23	LEU	0	0.020	0.038	14.435	0.019	0.019	0.000	0.000	0.000	0.000
9	A	24	ILE	0	-0.011	0.010	15.767	0.025	0.025	0.000	0.000	0.000	0.000
10	A	25	ASN	0	-0.098	-0.073	15.046	0.038	0.038	0.000	0.000	0.000	0.000
11	A	26	GLY	0	0.019	0.036	18.106	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	27	ASN	0	0.023	0.000	19.633	0.049	0.049	0.000	0.000	0.000	0.000
13	A	28	SER	0	0.069	0.013	23.000	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	29	ALA	0	-0.029	-0.010	25.663	0.001	0.001	0.000	0.000	0.000	0.000
15	A	30	SER	0	-0.059	-0.043	23.115	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	31	CYS	0	-0.036	-0.008	22.758	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	32	ALA	0	0.000	0.033	19.202	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	33	ASP	-1	-0.820	-0.898	21.229	-0.235	-0.235	0.000	0.000	0.000	0.000
19	A	34	VAL	0	-0.023	-0.002	18.073	0.021	0.021	0.000	0.000	0.000	0.000
20	A	35	ILE	0	0.004	-0.004	17.397	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	36	PHE	0	-0.001	-0.005	10.598	0.031	0.031	0.000	0.000	0.000	0.000
22	A	37	ILE	0	-0.008	-0.004	14.215	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	38	TYR	0	0.000	0.007	9.587	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	39	ALA	0	0.016	0.004	12.531	0.056	0.056	0.000	0.000	0.000	0.000
25	A	40	ARG	1	0.822	0.920	9.936	-0.619	-0.619	0.000	0.000	0.000	0.000
26	A	41	GLY	0	0.030	0.028	11.544	-0.072	-0.072	0.000	0.000	0.000	0.000
27	A	42	SER	0	0.010	-0.048	13.635	0.061	0.061	0.000	0.000	0.000	0.000
28	A	43	THR	0	-0.083	-0.042	14.854	0.015	0.015	0.000	0.000	0.000	0.000
29	A	44	GLU	-1	-0.769	-0.842	9.466	1.064	1.064	0.000	0.000	0.000	0.000
30	A	45	THR	0	0.011	-0.002	7.592	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	46	GLY	0	-0.007	0.002	7.576	0.108	0.108	0.000	0.000	0.000	0.000
32	A	47	ASN	0	0.000	-0.022	8.040	-0.182	-0.182	0.000	0.000	0.000	0.000
33	A	48	LEU	0	0.000	0.007	5.541	-0.170	-0.170	0.000	0.000	0.000	0.000
34	A	49	GLY	0	-0.024	0.003	6.807	-0.185	-0.185	0.000	0.000	0.000	0.000
35	A	50	THR	0	-0.063	-0.067	4.766	0.372	0.472	-0.001	-0.005	-0.094	0.000
36	A	51	LEU	0	0.002	0.001	6.146	-0.468	-0.468	0.000	0.000	0.000	0.000
37	A	52	GLY	0	0.074	0.037	7.601	-0.347	-0.347	0.000	0.000	0.000	0.000
38	A	53	PRO	0	-0.020	-0.017	2.690	-0.877	-0.375	0.417	-0.302	-0.618	-0.002
39	A	54	SER	0	-0.020	0.005	5.036	-0.419	-0.400	-0.001	-0.003	-0.014	0.000
40	A	55	ILE	0	0.015	0.022	7.347	0.144	0.144	0.000	0.000	0.000	0.000
41	A	56	ALA	0	-0.002	-0.003	7.296	0.056	0.056	0.000	0.000	0.000	0.000
42	A	57	SER	0	0.019	0.003	7.166	0.315	0.315	0.000	0.000	0.000	0.000
43	A	58	ASN	0	-0.025	-0.010	9.272	0.318	0.318	0.000	0.000	0.000	0.000
44	A	59	LEU	0	0.004	0.006	12.277	0.142	0.142	0.000	0.000	0.000	0.000
45	A	60	GLU	-1	-0.801	-0.895	9.428	-1.626	-1.626	0.000	0.000	0.000	0.000
46	A	61	SER	0	-0.055	-0.030	12.605	0.088	0.088	0.000	0.000	0.000	0.000
47	A	62	ALA	0	-0.058	-0.021	15.097	0.097	0.097	0.000	0.000	0.000	0.000
48	A	63	PHE	0	-0.005	-0.009	17.253	0.086	0.086	0.000	0.000	0.000	0.000
49	A	64	GLY	0	0.055	0.046	17.526	0.050	0.050	0.000	0.000	0.000	0.000
50	A	65	LYS	1	0.798	0.883	12.425	0.706	0.706	0.000	0.000	0.000	0.000
51	A	66	ASP	-1	-0.864	-0.933	15.341	-0.559	-0.559	0.000	0.000	0.000	0.000
52	A	67	GLY	0	0.050	0.048	18.140	0.056	0.056	0.000	0.000	0.000	0.000
53	A	68	VAL	0	-0.053	-0.037	14.364	0.025	0.025	0.000	0.000	0.000	0.000
54	A	69	TRP	0	-0.006	0.005	15.029	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	70	ILE	0	-0.002	-0.004	8.869	0.003	0.003	0.000	0.000	0.000	0.000
56	A	71	GLN	0	-0.038	-0.037	12.009	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	72	GLY	0	0.039	0.023	10.455	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	73	VAL	0	-0.025	-0.019	11.330	0.022	0.022	0.000	0.000	0.000	0.000
59	A	74	GLY	0	0.022	-0.002	13.444	0.089	0.089	0.000	0.000	0.000	0.000
60	A	75	GLY	0	0.057	0.028	14.504	0.003	0.003	0.000	0.000	0.000	0.000
61	A	76	ALA	0	-0.032	-0.017	17.895	0.043	0.043	0.000	0.000	0.000	0.000
62	A	77	TYR	0	-0.054	-0.044	14.303	0.002	0.002	0.000	0.000	0.000	0.000
63	A	78	ARG	1	0.902	0.931	16.175	-0.240	-0.240	0.000	0.000	0.000	0.000
64	A	79	ALA	0	-0.015	0.022	15.063	0.060	0.060	0.000	0.000	0.000	0.000
65	A	80	THR	0	0.031	-0.011	17.078	0.059	0.059	0.000	0.000	0.000	0.000
66	A	81	LEU	0	0.023	0.014	19.321	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	82	GLY	0	0.025	0.015	20.720	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	83	ASP	-1	-0.801	-0.872	21.962	0.204	0.204	0.000	0.000	0.000	0.000
69	A	84	ASN	0	-0.020	-0.021	20.209	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	85	ALA	0	-0.001	-0.006	23.964	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	86	LEU	0	-0.019	0.012	25.661	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	87	PRO	0	0.012	-0.004	27.743	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	88	ARG	1	0.784	0.831	26.720	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	89	GLY	0	-0.044	-0.021	24.111	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	90	THR	0	0.014	-0.016	20.689	0.018	0.018	0.000	0.000	0.000	0.000
76	A	91	SER	0	0.020	-0.005	22.966	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	92	SER	0	0.015	-0.015	23.908	0.000	0.000	0.000	0.000	0.000	0.000
78	A	93	ALA	0	-0.020	-0.001	23.841	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	94	ALA	0	0.029	0.016	19.654	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	95	ILE	0	0.038	0.015	20.799	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	96	ARG	1	0.964	0.985	23.181	-0.081	-0.081	0.000	0.000	0.000	0.000
82	A	97	GLU	-1	-0.874	-0.920	17.944	0.099	0.099	0.000	0.000	0.000	0.000
83	A	98	MET	0	0.005	0.011	16.613	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	99	LEU	0	-0.006	0.003	19.868	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	100	GLY	0	0.023	0.018	22.941	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	101	LEU	0	-0.041	-0.018	16.065	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	102	PHE	0	0.061	0.007	20.040	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	103	GLN	0	0.002	0.002	22.247	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	104	GLN	0	0.023	0.006	20.067	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	105	ALA	0	-0.002	0.002	20.543	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	106	ASN	0	0.017	0.012	22.352	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	107	THR	0	-0.046	-0.036	25.973	0.003	0.003	0.000	0.000	0.000	0.000
93	A	108	LYS	1	0.757	0.875	20.618	0.136	0.136	0.000	0.000	0.000	0.000
94	A	110	PRO	0	0.025	0.027	25.713	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	111	ASP	-1	-0.855	-0.918	28.238	-0.129	-0.129	0.000	0.000	0.000	0.000
96	A	112	ALA	0	-0.001	0.018	22.473	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	113	THR	0	-0.039	-0.006	22.751	0.018	0.018	0.000	0.000	0.000	0.000
98	A	114	LEU	0	-0.006	-0.001	20.688	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	115	ILE	0	-0.004	-0.007	16.370	0.002	0.002	0.000	0.000	0.000	0.000
100	A	116	ALA	0	0.006	0.007	16.832	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	117	GLY	0	0.042	0.001	15.537	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	118	GLY	0	0.016	0.009	13.782	0.018	0.018	0.000	0.000	0.000	0.000
103	A	119	TYR	0	-0.064	-0.033	12.103	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	120	MIR	-1	-0.819	-0.837	14.800	0.401	0.401	0.000	0.000	0.000	0.000
105	A	121	GLN	0	0.040	-0.005	17.644	-0.052	-0.052	0.000	0.000	0.000	0.000
106	A	122	GLY	0	0.052	0.024	15.380	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	123	ALA	0	-0.051	-0.021	16.451	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	124	ALA	0	0.002	-0.003	18.438	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	125	LEU	0	-0.017	0.003	17.103	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	126	ALA	0	0.035	0.016	17.799	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	127	ALA	0	-0.014	-0.006	19.835	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	128	ALA	0	0.018	0.003	23.269	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	129	SER	0	-0.009	-0.033	21.622	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	130	ILE	0	-0.008	-0.004	21.018	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	131	GLU	-1	-0.883	-0.914	24.791	0.018	0.018	0.000	0.000	0.000	0.000
116	A	132	ASP	-1	-0.780	-0.872	27.204	0.027	0.027	0.000	0.000	0.000	0.000
117	A	133	LEU	0	-0.107	-0.018	24.408	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	134	ASP	-1	-0.799	-0.915	28.075	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	135	SER	0	0.005	0.000	29.553	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	136	ALA	0	0.029	0.030	30.602	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	137	ILE	0	-0.036	-0.011	25.307	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	138	ARG	1	0.868	0.913	26.049	0.027	0.027	0.000	0.000	0.000	0.000
123	A	139	ASP	-1	-0.872	-0.945	26.591	-0.079	-0.079	0.000	0.000	0.000	0.000
124	A	140	LYS	1	0.814	0.902	26.335	0.106	0.106	0.000	0.000	0.000	0.000
125	A	141	ILE	0	-0.031	-0.001	21.203	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	142	ALA	0	0.022	0.032	23.374	0.016	0.016	0.000	0.000	0.000	0.000
127	A	143	GLY	0	0.012	-0.002	21.855	0.007	0.007	0.000	0.000	0.000	0.000
128	A	144	THR	0	-0.008	-0.016	19.212	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	145	VAL	0	-0.034	-0.003	15.312	0.009	0.009	0.000	0.000	0.000	0.000
130	A	146	LEU	0	-0.032	-0.003	16.939	0.015	0.015	0.000	0.000	0.000	0.000
131	A	147	PHE	0	0.053	0.022	13.232	0.002	0.002	0.000	0.000	0.000	0.000
132	A	148	GLY	0	0.040	0.010	17.006	0.040	0.040	0.000	0.000	0.000	0.000
133	A	149	TYR	0	-0.015	-0.033	19.172	0.030	0.030	0.000	0.000	0.000	0.000
134	A	150	THR	0	0.034	0.015	20.702	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	151	LYS	1	0.852	0.949	23.074	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	152	ASN	0	0.001	0.003	24.445	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	153	LEU	0	0.026	0.029	26.250	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	154	GLN	0	-0.013	-0.013	27.503	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	155	ASN	0	0.007	-0.007	26.584	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	156	ARG	1	0.859	0.923	29.807	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	157	GLY	0	0.026	0.024	27.146	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	158	ARG	1	0.849	0.919	27.164	0.023	0.023	0.000	0.000	0.000	0.000
143	A	159	ILE	0	0.035	0.040	22.268	0.014	0.014	0.000	0.000	0.000	0.000
144	A	160	PRO	0	0.032	0.006	26.554	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	161	ASN	0	-0.044	-0.032	28.741	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	162	TYR	0	0.012	0.014	23.716	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	163	PRO	0	0.014	0.024	28.343	0.008	0.008	0.000	0.000	0.000	0.000
148	A	164	ALA	0	0.018	-0.011	28.073	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	165	ASP	-1	-0.806	-0.900	27.800	-0.113	-0.113	0.000	0.000	0.000	0.000
150	A	166	ARG	1	0.816	0.925	24.993	0.101	0.101	0.000	0.000	0.000	0.000
151	A	167	THR	0	-0.026	-0.021	23.441	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	168	LYS	1	0.852	0.952	20.593	0.212	0.212	0.000	0.000	0.000	0.000
153	A	169	VAL	0	-0.018	-0.017	20.386	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	170	PHE	0	0.006	0.005	18.088	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	171	CYS	0	-0.057	-0.030	19.752	0.021	0.021	0.000	0.000	0.000	0.000
156	A	172	ASN	0	0.032	0.028	18.370	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	173	THR	0	0.023	0.001	22.187	0.012	0.012	0.000	0.000	0.000	0.000
158	A	174	GLY	0	0.048	0.021	24.921	0.007	0.007	0.000	0.000	0.000	0.000
159	A	175	ASP	-1	-0.769	-0.847	20.465	0.185	0.185	0.000	0.000	0.000	0.000
160	A	176	LEU	0	0.045	0.010	23.463	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	177	VAL	0	-0.014	0.006	21.310	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	179	THR	0	-0.031	-0.018	25.119	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	180	GLY	0	0.012	0.005	27.637	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	181	SER	0	-0.021	0.000	27.364	0.007	0.007	0.000	0.000	0.000	0.000
165	A	182	LEU	0	0.030	-0.005	24.257	0.003	0.003	0.000	0.000	0.000	0.000
166	A	183	ILE	0	-0.029	-0.009	24.583	0.022	0.022	0.000	0.000	0.000	0.000
167	A	184	VAL	0	0.018	0.010	19.362	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	185	ALA	0	0.029	0.018	22.393	0.000	0.000	0.000	0.000	0.000	0.000
169	A	186	ALA	0	0.040	0.008	20.078	0.008	0.008	0.000	0.000	0.000	0.000
170	A	187	PRO	0	0.040	0.011	18.985	0.019	0.019	0.000	0.000	0.000	0.000
171	A	188	HIS	1	0.788	0.874	17.600	-0.279	-0.279	0.000	0.000	0.000	0.000
172	A	189	LEU	0	0.009	0.004	14.893	0.026	0.026	0.000	0.000	0.000	0.000
173	A	190	ALA	0	-0.036	-0.007	14.136	0.019	0.019	0.000	0.000	0.000	0.000
174	A	191	TYR	0	-0.035	-0.034	13.865	-0.054	-0.054	0.000	0.000	0.000	0.000
175	A	192	GLY	0	0.002	0.007	10.612	-0.056	-0.056	0.000	0.000	0.000	0.000
176	A	193	PRO	0	-0.016	-0.024	11.121	-0.146	-0.146	0.000	0.000	0.000	0.000
177	A	194	ASP	-1	-0.807	-0.917	13.743	-0.167	-0.167	0.000	0.000	0.000	0.000
178	A	195	ALA	0	-0.017	-0.018	10.230	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	196	ARG	1	0.945	0.966	8.444	0.287	0.287	0.000	0.000	0.000	0.000
180	A	197	GLY	0	0.041	0.031	11.421	-0.052	-0.052	0.000	0.000	0.000	0.000
181	A	198	PRO	0	0.023	0.026	15.207	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	199	ALA	0	0.017	0.012	14.478	0.030	0.030	0.000	0.000	0.000	0.000
183	A	200	PRO	0	0.003	-0.005	12.468	0.017	0.017	0.000	0.000	0.000	0.000
184	A	201	GLU	-1	-0.907	-0.950	15.300	-0.241	-0.241	0.000	0.000	0.000	0.000
185	A	202	PHE	0	0.007	0.004	18.542	0.016	0.016	0.000	0.000	0.000	0.000
186	A	203	LEU	0	-0.012	0.001	14.930	0.016	0.016	0.000	0.000	0.000	0.000
187	A	204	ILE	0	-0.008	-0.012	16.081	0.013	0.013	0.000	0.000	0.000	0.000
188	A	205	GLU	-1	-0.933	-0.969	19.891	-0.173	-0.173	0.000	0.000	0.000	0.000
189	A	206	LYS	1	0.819	0.891	22.467	0.166	0.166	0.000	0.000	0.000	0.000
190	A	207	VAL	0	0.012	0.005	20.029	0.020	0.020	0.000	0.000	0.000	0.000
191	A	208	ARG	1	0.902	0.943	21.191	0.381	0.381	0.000	0.000	0.000	0.000
192	A	209	ALA	0	-0.052	-0.018	25.431	0.015	0.015	0.000	0.000	0.000	0.000
193	A	210	VAL	0	-0.063	-0.032	26.066	0.016	0.016	0.000	0.000	0.000	0.000
194	A	211	ARG	1	0.775	0.863	24.194	0.229	0.229	0.000	0.000	0.000	0.000
195	A	212	GLY	0	-0.034	-0.001	26.975	-0.009	-0.009	0.000	0.000	0.000	0.000

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