FMO DATABASE

FMODB ID: 1NKVZ

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	OptHSide
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	-2087528.812866
FMO2-HF: Nuclear repulsion	2015091.637341
FMO2-HF: Total energy	-72437.175525
FMO2-MP2: Total energy	-72648.164648

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.
7.966	-2.471	8.054	5.259	-2.877	-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 : 0.026 / 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	0.049	0.021	2.342	9.829	-1.257	7.669	5.437	-2.020	-0.007
4	A	19	THR	0	-0.027	-0.005	3.333	-0.666	-0.776	0.076	0.116	-0.082	0.000
5	A	20	ARG	1	0.683	0.799	6.179	0.861	0.861	0.000	0.000	0.000	0.000
6	A	21	ASP	-1	-0.794	-0.894	8.656	0.299	0.299	0.000	0.000	0.000	0.000
7	A	22	ASP	-1	-0.774	-0.867	11.447	-0.612	-0.612	0.000	0.000	0.000	0.000
8	A	23	LEU	0	0.023	0.034	13.980	0.007	0.007	0.000	0.000	0.000	0.000
9	A	24	ILE	0	-0.028	-0.004	15.500	0.015	0.015	0.000	0.000	0.000	0.000
10	A	25	ASN	0	-0.111	-0.068	14.791	0.029	0.029	0.000	0.000	0.000	0.000
11	A	26	GLY	0	0.019	0.034	17.720	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	27	ASN	0	0.013	-0.008	19.307	0.042	0.042	0.000	0.000	0.000	0.000
13	A	28	SER	0	0.054	0.005	22.519	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	29	ALA	0	-0.038	-0.011	25.098	0.003	0.003	0.000	0.000	0.000	0.000
15	A	30	SER	0	-0.054	-0.034	23.074	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	31	CYS	0	-0.060	-0.018	22.532	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	32	ALA	0	0.000	0.024	18.693	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	33	ASP	-1	-0.824	-0.896	20.755	-0.226	-0.226	0.000	0.000	0.000	0.000
19	A	34	VAL	0	-0.030	-0.013	18.039	0.022	0.022	0.000	0.000	0.000	0.000
20	A	35	ILE	0	-0.011	-0.008	17.069	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	36	PHE	0	0.012	-0.004	10.705	0.024	0.024	0.000	0.000	0.000	0.000
22	A	37	ILE	0	-0.006	0.000	13.922	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	38	TYR	0	0.000	0.000	9.803	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	39	ALA	0	0.015	0.009	12.299	0.076	0.076	0.000	0.000	0.000	0.000
25	A	40	ARG	1	0.832	0.925	10.085	-0.758	-0.758	0.000	0.000	0.000	0.000
26	A	41	GLY	0	0.041	0.029	11.824	-0.087	-0.087	0.000	0.000	0.000	0.000
27	A	42	SER	0	0.011	-0.058	13.641	0.076	0.076	0.000	0.000	0.000	0.000
28	A	43	THR	0	-0.073	-0.036	14.973	0.016	0.016	0.000	0.000	0.000	0.000
29	A	44	GLU	-1	-0.765	-0.832	9.634	1.064	1.064	0.000	0.000	0.000	0.000
30	A	45	THR	0	0.001	-0.014	7.321	0.036	0.036	0.000	0.000	0.000	0.000
31	A	46	GLY	0	0.004	0.002	6.986	0.139	0.139	0.000	0.000	0.000	0.000
32	A	47	ASN	0	0.015	-0.012	7.705	-0.189	-0.189	0.000	0.000	0.000	0.000
33	A	48	LEU	0	0.000	0.009	5.301	-0.263	-0.263	0.000	0.000	0.000	0.000
34	A	49	GLY	0	-0.036	-0.010	6.905	-0.247	-0.247	0.000	0.000	0.000	0.000
35	A	50	THR	0	-0.054	-0.061	5.408	0.419	0.419	0.000	0.000	0.000	0.000
36	A	51	LEU	0	-0.010	-0.004	6.369	-0.374	-0.374	0.000	0.000	0.000	0.000
37	A	52	GLY	0	0.048	0.027	7.620	-0.356	-0.356	0.000	0.000	0.000	0.000
38	A	53	PRO	0	-0.003	-0.011	2.895	-1.134	-0.403	0.310	-0.290	-0.752	-0.002
39	A	54	SER	0	-0.010	-0.003	5.058	-0.303	-0.275	-0.001	-0.004	-0.023	0.000
40	A	55	ILE	0	0.018	0.023	6.868	0.172	0.172	0.000	0.000	0.000	0.000
41	A	56	ALA	0	0.005	-0.001	7.312	0.071	0.071	0.000	0.000	0.000	0.000
42	A	57	SER	0	0.013	0.010	7.055	0.320	0.320	0.000	0.000	0.000	0.000
43	A	58	ASN	0	-0.023	-0.018	9.182	0.330	0.330	0.000	0.000	0.000	0.000
44	A	59	LEU	0	0.002	0.005	12.109	0.153	0.153	0.000	0.000	0.000	0.000
45	A	60	GLU	-1	-0.818	-0.909	9.659	-1.517	-1.517	0.000	0.000	0.000	0.000
46	A	61	SER	0	-0.052	-0.023	12.936	0.103	0.103	0.000	0.000	0.000	0.000
47	A	62	ALA	0	-0.061	-0.015	15.339	0.089	0.089	0.000	0.000	0.000	0.000
48	A	63	PHE	0	-0.006	-0.023	17.171	0.073	0.073	0.000	0.000	0.000	0.000
49	A	64	GLY	0	0.068	0.055	17.588	0.055	0.055	0.000	0.000	0.000	0.000
50	A	65	LYS	1	0.856	0.921	11.756	0.694	0.694	0.000	0.000	0.000	0.000
51	A	66	ASP	-1	-0.934	-0.984	15.425	-0.453	-0.453	0.000	0.000	0.000	0.000
52	A	67	GLY	0	0.042	0.043	18.296	0.051	0.051	0.000	0.000	0.000	0.000
53	A	68	VAL	0	-0.054	-0.032	13.985	0.024	0.024	0.000	0.000	0.000	0.000
54	A	69	TRP	0	-0.010	-0.001	14.487	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	70	ILE	0	-0.004	-0.003	8.516	0.014	0.014	0.000	0.000	0.000	0.000
56	A	71	GLN	0	-0.032	-0.032	11.488	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	72	GLY	0	0.043	0.024	10.259	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	73	VAL	0	-0.018	-0.006	11.133	0.010	0.010	0.000	0.000	0.000	0.000
59	A	74	GLY	0	0.016	-0.008	13.570	0.098	0.098	0.000	0.000	0.000	0.000
60	A	75	GLY	0	0.052	0.035	14.099	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	76	ALA	0	-0.027	-0.028	17.426	0.049	0.049	0.000	0.000	0.000	0.000
62	A	77	TYR	0	-0.039	-0.029	14.403	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	78	ARG	1	0.875	0.922	15.876	-0.289	-0.289	0.000	0.000	0.000	0.000
64	A	79	ALA	0	-0.018	0.022	14.820	0.052	0.052	0.000	0.000	0.000	0.000
65	A	80	THR	0	0.059	0.027	16.766	0.061	0.061	0.000	0.000	0.000	0.000
66	A	81	LEU	0	0.057	0.031	19.762	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	82	GLY	0	0.033	0.013	21.015	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	83	ASP	-1	-0.829	-0.916	22.086	0.221	0.221	0.000	0.000	0.000	0.000
69	A	84	ASN	0	-0.064	-0.045	20.182	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	85	ALA	0	-0.019	-0.012	23.904	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	86	LEU	0	-0.011	0.019	25.627	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	87	PRO	0	0.027	0.009	28.142	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	88	ARG	1	0.766	0.813	26.836	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	89	GLY	0	-0.062	-0.030	24.651	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	90	THR	0	0.032	-0.003	20.790	0.019	0.019	0.000	0.000	0.000	0.000
76	A	91	SER	0	-0.013	-0.012	22.720	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	92	SER	0	0.028	-0.002	24.161	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	93	ALA	0	-0.019	-0.005	23.772	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	94	ALA	0	0.023	0.013	19.833	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	95	ILE	0	0.060	0.024	20.861	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	96	ARG	1	0.949	0.982	23.244	-0.116	-0.116	0.000	0.000	0.000	0.000
82	A	97	GLU	-1	-0.870	-0.922	17.949	0.164	0.164	0.000	0.000	0.000	0.000
83	A	98	MET	0	0.005	0.010	16.665	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	99	LEU	0	-0.013	-0.003	19.877	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	100	GLY	0	0.016	0.015	22.854	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	101	LEU	0	-0.030	-0.015	16.004	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	102	PHE	0	0.065	0.012	20.026	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	103	GLN	0	0.005	0.006	22.026	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	104	GLN	0	0.025	0.002	19.884	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	105	ALA	0	0.012	0.009	20.387	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	106	ASN	0	0.002	0.004	22.205	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	107	THR	0	-0.040	-0.028	25.787	0.000	0.000	0.000	0.000	0.000	0.000
93	A	108	LYS	1	0.814	0.908	20.341	0.068	0.068	0.000	0.000	0.000	0.000
94	A	110	PRO	0	0.025	0.023	25.230	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	111	ASP	-1	-0.866	-0.919	27.697	-0.111	-0.111	0.000	0.000	0.000	0.000
96	A	112	ALA	0	-0.023	0.004	22.134	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	113	THR	0	-0.030	-0.003	22.753	0.018	0.018	0.000	0.000	0.000	0.000
98	A	114	LEU	0	-0.015	-0.008	20.455	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	115	ILE	0	-0.003	-0.003	16.320	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	116	ALA	0	0.004	0.005	16.700	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	117	GLY	0	0.032	0.001	15.218	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	118	GLY	0	0.010	0.008	14.239	0.032	0.032	0.000	0.000	0.000	0.000
103	A	119	TYR	0	-0.053	-0.026	12.350	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	120	MIR	-1	-0.791	-0.822	14.991	0.432	0.432	0.000	0.000	0.000	0.000
105	A	121	GLN	0	0.022	-0.011	17.637	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	122	GLY	0	0.044	0.022	15.497	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	123	ALA	0	-0.045	-0.023	16.563	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	124	ALA	0	-0.007	-0.001	18.740	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	125	LEU	0	-0.026	-0.005	17.180	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	126	ALA	0	0.043	0.013	18.040	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	127	ALA	0	-0.023	-0.011	20.025	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	128	ALA	0	0.010	0.006	23.451	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	129	SER	0	0.010	-0.027	21.728	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	130	ILE	0	-0.009	-0.006	21.072	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	131	GLU	-1	-0.897	-0.919	24.863	0.026	0.026	0.000	0.000	0.000	0.000
116	A	132	ASP	-1	-0.789	-0.873	27.273	0.044	0.044	0.000	0.000	0.000	0.000
117	A	133	LEU	0	-0.107	-0.029	24.316	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	134	ASP	-1	-0.819	-0.914	27.965	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	135	SER	0	0.035	-0.001	29.634	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	136	ALA	0	0.029	0.029	30.828	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	137	ILE	0	-0.042	-0.021	25.288	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	138	ARG	1	0.853	0.917	26.131	0.011	0.011	0.000	0.000	0.000	0.000
123	A	139	ASP	-1	-0.890	-0.947	26.730	-0.069	-0.069	0.000	0.000	0.000	0.000
124	A	140	LYS	1	0.816	0.910	25.962	0.084	0.084	0.000	0.000	0.000	0.000
125	A	141	ILE	0	-0.053	-0.008	21.187	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	142	ALA	0	0.018	0.015	23.141	0.014	0.014	0.000	0.000	0.000	0.000
127	A	143	GLY	0	0.018	0.002	21.926	0.003	0.003	0.000	0.000	0.000	0.000
128	A	144	THR	0	-0.013	-0.017	19.303	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	145	VAL	0	-0.032	-0.002	15.315	0.009	0.009	0.000	0.000	0.000	0.000
130	A	146	LEU	0	-0.031	-0.006	17.272	0.021	0.021	0.000	0.000	0.000	0.000
131	A	147	PHE	0	0.046	0.022	13.377	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	148	GLY	0	0.031	0.012	17.154	0.046	0.046	0.000	0.000	0.000	0.000
133	A	149	TYR	0	-0.023	-0.038	19.172	0.033	0.033	0.000	0.000	0.000	0.000
134	A	150	THR	0	0.072	0.027	20.892	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	151	LYS	1	0.887	0.969	23.385	-0.109	-0.109	0.000	0.000	0.000	0.000
136	A	152	ASN	0	-0.004	-0.001	24.704	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	153	LEU	0	0.035	0.026	26.549	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	154	GLN	0	-0.019	-0.020	28.030	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	155	ASN	0	0.026	0.010	27.032	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	156	ARG	1	0.861	0.921	30.271	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	157	GLY	0	0.021	0.019	27.288	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	158	ARG	1	0.839	0.916	27.153	0.019	0.019	0.000	0.000	0.000	0.000
143	A	159	ILE	0	0.035	0.036	22.512	0.014	0.014	0.000	0.000	0.000	0.000
144	A	160	PRO	0	0.025	0.004	26.892	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	161	ASN	0	-0.031	-0.011	29.180	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	162	TYR	0	0.033	0.009	23.858	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	163	PRO	0	0.013	0.031	28.509	0.006	0.006	0.000	0.000	0.000	0.000
148	A	164	ALA	0	0.026	-0.005	28.207	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	165	ASP	-1	-0.804	-0.894	27.753	-0.110	-0.110	0.000	0.000	0.000	0.000
150	A	166	ARG	1	0.856	0.947	25.333	0.092	0.092	0.000	0.000	0.000	0.000
151	A	167	THR	0	-0.038	-0.027	23.664	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	168	LYS	1	0.923	0.986	20.205	0.172	0.172	0.000	0.000	0.000	0.000
153	A	169	VAL	0	-0.020	-0.014	20.594	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	170	PHE	0	-0.005	0.005	17.953	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	171	CYS	0	-0.064	-0.030	19.641	0.024	0.024	0.000	0.000	0.000	0.000
156	A	172	ASN	0	0.015	0.017	18.151	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	173	THR	0	0.041	0.005	22.201	0.013	0.013	0.000	0.000	0.000	0.000
158	A	174	GLY	0	0.018	0.004	24.572	0.005	0.005	0.000	0.000	0.000	0.000
159	A	175	ASP	-1	-0.761	-0.845	20.344	0.169	0.169	0.000	0.000	0.000	0.000
160	A	176	LEU	0	0.040	0.006	23.364	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	177	VAL	0	-0.020	-0.004	21.201	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	179	THR	0	-0.016	-0.014	25.294	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	180	GLY	0	0.010	0.005	28.121	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	181	SER	0	-0.029	0.004	27.709	0.007	0.007	0.000	0.000	0.000	0.000
165	A	182	LEU	0	0.031	0.003	24.434	0.003	0.003	0.000	0.000	0.000	0.000
166	A	183	ILE	0	-0.024	-0.006	24.731	0.023	0.023	0.000	0.000	0.000	0.000
167	A	184	VAL	0	0.022	0.013	19.298	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	185	ALA	0	0.028	0.014	22.364	0.001	0.001	0.000	0.000	0.000	0.000
169	A	186	ALA	0	0.051	0.010	20.202	0.010	0.010	0.000	0.000	0.000	0.000
170	A	187	PRO	0	0.036	0.017	19.137	0.014	0.014	0.000	0.000	0.000	0.000
171	A	188	HIS	1	0.794	0.877	17.644	-0.271	-0.271	0.000	0.000	0.000	0.000
172	A	189	LEU	0	-0.013	-0.005	15.042	0.023	0.023	0.000	0.000	0.000	0.000
173	A	190	ALA	0	-0.035	-0.007	14.384	0.016	0.016	0.000	0.000	0.000	0.000
174	A	191	TYR	0	0.019	-0.014	13.694	-0.052	-0.052	0.000	0.000	0.000	0.000
175	A	192	GLY	0	0.006	0.011	10.610	-0.061	-0.061	0.000	0.000	0.000	0.000
176	A	193	PRO	0	-0.013	-0.026	11.488	-0.139	-0.139	0.000	0.000	0.000	0.000
177	A	194	ASP	-1	-0.794	-0.914	13.988	-0.194	-0.194	0.000	0.000	0.000	0.000
178	A	195	ALA	0	-0.044	-0.028	9.907	-0.043	-0.043	0.000	0.000	0.000	0.000
179	A	196	ARG	1	0.935	0.957	8.957	0.388	0.388	0.000	0.000	0.000	0.000
180	A	197	GLY	0	0.039	0.034	11.476	-0.054	-0.054	0.000	0.000	0.000	0.000
181	A	198	PRO	0	0.028	0.025	15.191	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	199	ALA	0	-0.011	-0.011	14.153	0.026	0.026	0.000	0.000	0.000	0.000
183	A	200	PRO	0	0.008	-0.001	12.435	0.024	0.024	0.000	0.000	0.000	0.000
184	A	201	GLU	-1	-0.937	-0.955	15.149	-0.274	-0.274	0.000	0.000	0.000	0.000
185	A	202	PHE	0	0.002	-0.005	18.411	0.024	0.024	0.000	0.000	0.000	0.000
186	A	203	LEU	0	-0.020	-0.009	15.134	0.018	0.018	0.000	0.000	0.000	0.000
187	A	204	ILE	0	-0.009	-0.010	15.984	0.019	0.019	0.000	0.000	0.000	0.000
188	A	205	GLU	-1	-0.936	-0.964	19.807	-0.172	-0.172	0.000	0.000	0.000	0.000
189	A	206	LYS	1	0.817	0.891	22.539	0.168	0.168	0.000	0.000	0.000	0.000
190	A	207	VAL	0	-0.002	-0.005	20.221	0.021	0.021	0.000	0.000	0.000	0.000
191	A	208	ARG	1	0.908	0.956	21.092	0.381	0.381	0.000	0.000	0.000	0.000
192	A	209	ALA	0	-0.051	-0.009	25.388	0.015	0.015	0.000	0.000	0.000	0.000
193	A	210	VAL	0	-0.048	-0.025	26.282	0.014	0.014	0.000	0.000	0.000	0.000
194	A	211	ARG	1	0.799	0.870	24.086	0.217	0.217	0.000	0.000	0.000	0.000
195	A	212	GLY	0	-0.021	0.002	26.921	-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)