FMO DATABASE

FMODB ID: G52Y1

Calculation Name: 2CAR-A-Xray372

Preferred Name: Inosine triphosphate pyrophosphatase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2CAR

Chain ID: A

ChEMBL ID: CHEMBL4105788

UniProt ID: Q9BY32

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	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2103110.691383
FMO2-HF: Nuclear repulsion	2026772.29691
FMO2-HF: Total energy	-76338.394474
FMO2-MP2: Total energy	-76558.917172

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:GLY)

Summations of interaction energy for fragment #1(A:-1: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.
5.865	1.887	1.103	3.838	-0.964	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.034

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	1	MET	0	0.026	0.013	2.783	4.222	0.061	1.105	3.890	-0.834	-0.005
4	A	2	ALA	0	0.059	0.024	4.516	-0.249	-0.259	-0.001	-0.009	0.019	0.000
5	A	3	ALA	0	0.021	0.005	4.618	0.102	0.143	-0.001	-0.015	-0.025	0.000
6	A	4	SER	0	-0.077	-0.028	3.797	0.289	0.441	0.000	-0.028	-0.124	0.000
7	A	5	LEU	0	-0.010	-0.033	5.556	0.435	0.435	0.000	0.000	0.000	0.000
8	A	6	VAL	0	0.056	0.039	8.710	0.145	0.145	0.000	0.000	0.000	0.000
9	A	7	GLY	0	-0.033	-0.013	10.796	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	8	LYS	1	0.868	0.954	8.476	0.438	0.438	0.000	0.000	0.000	0.000
11	A	9	LYS	1	0.931	0.966	13.764	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	10	ILE	0	0.004	0.005	12.903	0.037	0.037	0.000	0.000	0.000	0.000
13	A	11	VAL	0	-0.014	-0.001	16.102	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	12	PHE	0	-0.011	-0.010	18.932	0.013	0.013	0.000	0.000	0.000	0.000
15	A	13	VAL	0	0.029	0.010	21.090	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	14	THR	0	-0.023	-0.015	23.661	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	15	GLY	0	-0.007	-0.006	26.997	0.004	0.004	0.000	0.000	0.000	0.000
18	A	16	ASN	0	-0.049	-0.041	29.560	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	17	ALA	0	0.118	0.052	29.325	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	18	LYS	1	0.896	0.940	29.509	0.050	0.050	0.000	0.000	0.000	0.000
21	A	19	LYS	1	0.920	0.969	28.083	0.014	0.014	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.025	0.020	22.974	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.824	-0.891	25.605	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.955	-0.988	27.322	-0.052	-0.052	0.000	0.000	0.000	0.000
25	A	23	VAL	0	0.018	0.014	21.802	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	24	VAL	0	0.029	0.011	22.366	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	25	GLN	0	-0.041	-0.024	23.573	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	26	ILE	0	-0.054	-0.015	23.341	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	27	LEU	0	-0.024	-0.012	18.404	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	28	GLY	0	0.027	0.032	20.735	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.950	-0.998	21.246	-0.273	-0.273	0.000	0.000	0.000	0.000
32	A	30	LYS	1	0.888	0.951	18.443	0.376	0.376	0.000	0.000	0.000	0.000
33	A	31	PHE	0	0.023	0.014	14.969	-0.074	-0.074	0.000	0.000	0.000	0.000
34	A	32	PRO	0	-0.008	0.001	12.421	0.023	0.023	0.000	0.000	0.000	0.000
35	A	33	CYS	0	0.002	0.023	12.607	-0.082	-0.082	0.000	0.000	0.000	0.000
36	A	34	THR	0	0.024	0.019	14.902	0.031	0.031	0.000	0.000	0.000	0.000
37	A	35	LEU	0	0.003	0.002	17.247	0.035	0.035	0.000	0.000	0.000	0.000
38	A	36	VAL	0	-0.008	-0.010	19.489	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	37	ALA	0	-0.037	-0.013	21.901	0.017	0.017	0.000	0.000	0.000	0.000
40	A	38	GLN	0	0.015	0.002	23.827	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	39	LYS	1	0.987	0.996	25.496	-0.038	-0.038	0.000	0.000	0.000	0.000
42	A	40	ILE	0	-0.016	-0.011	23.075	0.002	0.002	0.000	0.000	0.000	0.000
43	A	41	ASP	-1	-0.982	-0.989	26.464	0.084	0.084	0.000	0.000	0.000	0.000
44	A	42	LEU	0	-0.006	0.006	23.767	0.012	0.012	0.000	0.000	0.000	0.000
45	A	43	PRO	0	0.008	-0.001	27.100	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.977	-0.990	28.400	0.079	0.079	0.000	0.000	0.000	0.000
47	A	45	TYR	0	0.009	-0.004	26.033	0.003	0.003	0.000	0.000	0.000	0.000
48	A	46	GLN	0	-0.021	-0.023	29.954	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	47	GLY	0	0.039	0.032	29.075	0.011	0.011	0.000	0.000	0.000	0.000
50	A	48	GLU	-1	-0.938	-0.996	27.411	0.100	0.100	0.000	0.000	0.000	0.000
51	A	49	PRO	0	-0.010	-0.019	26.708	0.009	0.009	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.726	-0.852	22.007	0.135	0.135	0.000	0.000	0.000	0.000
53	A	51	GLU	-1	-0.849	-0.881	22.281	0.180	0.180	0.000	0.000	0.000	0.000
54	A	52	ILE	0	-0.019	-0.019	23.967	0.013	0.013	0.000	0.000	0.000	0.000
55	A	53	SER	0	-0.009	-0.002	21.178	0.000	0.000	0.000	0.000	0.000	0.000
56	A	54	ILE	0	-0.012	-0.019	18.308	0.014	0.014	0.000	0.000	0.000	0.000
57	A	55	GLN	0	-0.008	0.004	20.099	0.019	0.019	0.000	0.000	0.000	0.000
58	A	56	LYS	1	0.900	0.957	22.659	-0.078	-0.078	0.000	0.000	0.000	0.000
59	A	57	CYS	0	-0.063	-0.025	17.016	0.014	0.014	0.000	0.000	0.000	0.000
60	A	58	GLN	0	0.008	-0.017	18.261	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	59	GLU	-1	-0.874	-0.926	19.372	0.214	0.214	0.000	0.000	0.000	0.000
62	A	60	ALA	0	-0.001	-0.016	19.651	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	61	VAL	0	-0.047	-0.018	15.544	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	62	ARG	1	0.942	0.992	18.265	-0.282	-0.282	0.000	0.000	0.000	0.000
65	A	63	GLN	0	-0.075	-0.032	21.093	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	64	VAL	0	-0.040	-0.026	18.157	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	65	GLN	0	-0.075	-0.030	17.326	0.001	0.001	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.020	0.010	14.332	0.012	0.012	0.000	0.000	0.000	0.000
69	A	67	PRO	0	-0.053	-0.026	11.438	0.006	0.006	0.000	0.000	0.000	0.000
70	A	68	VAL	0	-0.011	0.002	13.768	-0.059	-0.059	0.000	0.000	0.000	0.000
71	A	69	LEU	0	0.006	-0.003	15.669	0.019	0.019	0.000	0.000	0.000	0.000
72	A	70	VAL	0	0.006	-0.005	17.922	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	71	GLU	-1	-0.767	-0.848	20.754	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	72	ASP	-1	-0.810	-0.902	23.517	0.091	0.091	0.000	0.000	0.000	0.000
75	A	73	THR	0	-0.064	-0.045	26.112	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	74	CYS	0	-0.085	-0.008	28.899	0.005	0.005	0.000	0.000	0.000	0.000
77	A	75	LEU	0	0.000	0.006	31.150	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	76	CYS	0	-0.076	-0.018	31.597	0.006	0.006	0.000	0.000	0.000	0.000
79	A	77	PHE	0	0.063	0.010	35.143	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	78	ASN	0	-0.006	-0.038	36.363	0.008	0.008	0.000	0.000	0.000	0.000
81	A	79	ALA	0	0.036	0.037	38.785	0.003	0.003	0.000	0.000	0.000	0.000
82	A	80	LEU	0	-0.073	-0.031	39.930	0.002	0.002	0.000	0.000	0.000	0.000
83	A	81	GLY	0	0.023	0.014	37.831	0.004	0.004	0.000	0.000	0.000	0.000
84	A	82	GLY	0	-0.003	0.003	34.438	0.005	0.005	0.000	0.000	0.000	0.000
85	A	83	LEU	0	-0.015	0.000	34.814	0.001	0.001	0.000	0.000	0.000	0.000
86	A	84	PRO	0	0.036	-0.017	37.058	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	85	GLY	0	0.075	0.053	33.323	0.006	0.006	0.000	0.000	0.000	0.000
88	A	86	PRO	0	0.054	-0.004	29.985	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	87	TYR	0	-0.026	-0.009	31.909	0.002	0.002	0.000	0.000	0.000	0.000
90	A	88	ILE	0	0.036	0.022	33.844	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.964	0.991	34.538	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	90	TRP	0	0.037	0.014	35.392	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	91	PHE	0	0.034	0.009	39.144	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	92	LEU	0	0.007	0.008	39.091	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	93	GLU	-1	-0.933	-0.948	41.110	0.027	0.027	0.000	0.000	0.000	0.000
96	A	94	LYS	1	0.874	0.908	42.895	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	95	LEU	0	-0.015	0.012	44.236	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	96	LYS	1	0.876	0.941	44.938	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	97	PRO	0	0.047	0.011	43.425	0.001	0.001	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.899	-0.955	45.144	0.006	0.006	0.000	0.000	0.000	0.000
101	A	99	GLY	0	0.041	0.017	47.815	0.000	0.000	0.000	0.000	0.000	0.000
102	A	100	LEU	0	-0.055	-0.036	40.875	0.002	0.002	0.000	0.000	0.000	0.000
103	A	101	HIS	0	0.035	0.013	44.548	0.001	0.001	0.000	0.000	0.000	0.000
104	A	102	GLN	0	-0.003	0.002	46.423	0.000	0.000	0.000	0.000	0.000	0.000
105	A	103	LEU	0	-0.043	-0.008	43.036	0.001	0.001	0.000	0.000	0.000	0.000
106	A	104	LEU	0	0.014	0.001	42.837	0.002	0.002	0.000	0.000	0.000	0.000
107	A	105	ALA	0	-0.079	-0.040	46.968	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	106	GLY	0	-0.022	-0.008	50.094	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	107	PHE	0	0.017	0.021	46.201	0.001	0.001	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.894	-0.965	48.475	0.014	0.014	0.000	0.000	0.000	0.000
111	A	109	ASP	-1	-0.862	-0.880	42.175	0.011	0.011	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.857	0.928	44.302	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	111	SER	0	-0.031	-0.032	39.790	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	112	ALA	0	0.021	0.004	37.538	0.004	0.004	0.000	0.000	0.000	0.000
115	A	113	TYR	0	-0.014	-0.014	30.168	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	114	ALA	0	0.013	0.035	32.299	0.006	0.006	0.000	0.000	0.000	0.000
117	A	115	LEU	0	0.005	-0.027	25.548	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	116	CYS	0	-0.067	0.002	25.153	0.002	0.002	0.000	0.000	0.000	0.000
119	A	117	THR	0	0.023	-0.010	20.975	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	118	PHE	0	0.031	0.015	18.853	0.001	0.001	0.000	0.000	0.000	0.000
121	A	119	ALA	0	0.003	-0.008	17.193	0.011	0.011	0.000	0.000	0.000	0.000
122	A	120	LEU	0	-0.004	-0.012	11.291	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	121	SER	0	0.065	0.033	11.918	0.082	0.082	0.000	0.000	0.000	0.000
124	A	122	THR	0	0.063	0.018	7.320	-0.145	-0.145	0.000	0.000	0.000	0.000
125	A	123	GLY	0	-0.053	-0.038	10.573	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	124	ASP	-1	-0.746	-0.867	10.606	1.100	1.100	0.000	0.000	0.000	0.000
127	A	125	PRO	0	0.023	0.029	7.418	-0.054	-0.054	0.000	0.000	0.000	0.000
128	A	126	SER	0	-0.134	-0.054	9.659	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	127	GLN	0	-0.094	-0.078	6.843	0.651	0.651	0.000	0.000	0.000	0.000
130	A	128	PRO	0	-0.031	-0.001	9.343	-0.217	-0.217	0.000	0.000	0.000	0.000
131	A	129	VAL	0	0.023	0.002	11.458	0.011	0.011	0.000	0.000	0.000	0.000
132	A	130	ARG	1	0.903	0.973	11.624	-0.069	-0.069	0.000	0.000	0.000	0.000
133	A	131	LEU	0	-0.021	-0.002	13.699	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	132	PHE	0	-0.024	-0.010	12.546	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	133	ARG	1	0.821	0.876	18.495	-0.096	-0.096	0.000	0.000	0.000	0.000
136	A	134	GLY	0	0.051	0.030	22.166	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	135	ARG	1	0.910	0.955	25.215	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	136	THR	0	-0.006	-0.009	28.662	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	137	SER	0	0.010	0.005	32.038	0.007	0.007	0.000	0.000	0.000	0.000
140	A	138	GLY	0	0.103	0.055	35.051	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	139	ARG	1	0.929	0.971	38.473	0.005	0.005	0.000	0.000	0.000	0.000
142	A	140	ILE	0	-0.029	-0.001	39.385	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	141	VAL	0	-0.074	-0.034	42.965	0.000	0.000	0.000	0.000	0.000	0.000
144	A	142	ALA	0	0.039	0.014	46.116	0.001	0.001	0.000	0.000	0.000	0.000
145	A	143	PRO	0	-0.061	-0.032	46.410	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	144	ARG	1	0.885	0.942	46.300	0.012	0.012	0.000	0.000	0.000	0.000
147	A	145	GLY	0	0.067	0.031	45.679	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	146	CYS	0	-0.051	-0.010	44.996	0.003	0.003	0.000	0.000	0.000	0.000
149	A	147	GLN	0	0.044	-0.006	44.447	0.001	0.001	0.000	0.000	0.000	0.000
150	A	148	ASP	-1	-0.872	-0.941	43.463	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	149	PHE	0	-0.076	-0.025	39.655	0.001	0.001	0.000	0.000	0.000	0.000
152	A	150	GLY	0	0.008	-0.011	38.562	0.000	0.000	0.000	0.000	0.000	0.000
153	A	151	TRP	0	0.046	0.006	33.316	0.000	0.000	0.000	0.000	0.000	0.000
154	A	152	ASP	-1	-0.797	-0.890	36.999	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	153	PRO	0	-0.001	-0.017	39.582	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	154	CYS	0	-0.030	0.002	41.336	0.000	0.000	0.000	0.000	0.000	0.000
157	A	155	PHE	0	0.004	0.010	35.725	0.002	0.002	0.000	0.000	0.000	0.000
158	A	156	GLN	0	0.024	0.019	40.422	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	157	PRO	0	-0.055	-0.003	36.686	0.003	0.003	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.831	-0.955	37.496	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	159	GLY	0	-0.068	-0.037	38.039	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	160	TYR	0	-0.077	-0.043	37.413	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	161	GLU	-1	-0.923	-0.957	42.410	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	162	GLN	0	-0.041	-0.022	43.315	0.002	0.002	0.000	0.000	0.000	0.000
165	A	163	THR	0	0.013	-0.005	42.182	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	164	TYR	0	0.000	-0.035	32.902	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	165	ALA	0	-0.063	-0.018	39.474	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	166	GLU	-1	-0.846	-0.917	41.848	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	167	MET	0	-0.084	-0.003	38.118	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	168	PRO	0	0.029	0.022	40.799	0.000	0.000	0.000	0.000	0.000	0.000
171	A	169	LYS	1	0.986	0.976	32.840	0.053	0.053	0.000	0.000	0.000	0.000
172	A	170	ALA	0	-0.012	-0.011	35.496	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	171	GLU	-1	-0.833	-0.907	35.605	-0.062	-0.062	0.000	0.000	0.000	0.000
174	A	172	LYS	1	0.854	0.917	33.626	0.025	0.025	0.000	0.000	0.000	0.000
175	A	173	ASN	0	-0.059	-0.057	31.431	0.006	0.006	0.000	0.000	0.000	0.000
176	A	174	ALA	0	0.011	0.022	31.032	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	175	VAL	0	-0.002	0.006	32.003	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	176	SER	0	-0.013	0.029	30.039	0.009	0.009	0.000	0.000	0.000	0.000
179	A	177	HIS	0	0.071	0.032	28.483	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	178	ARG	1	0.808	0.839	26.050	0.030	0.030	0.000	0.000	0.000	0.000
181	A	179	PHE	0	0.015	-0.007	24.958	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	180	ARG	1	0.907	0.959	24.537	0.039	0.039	0.000	0.000	0.000	0.000
183	A	181	ALA	0	0.010	0.009	22.030	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	182	LEU	0	-0.015	-0.010	20.397	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	183	LEU	0	0.019	0.015	19.883	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	184	GLU	-1	-0.905	-0.944	18.276	-0.143	-0.143	0.000	0.000	0.000	0.000
187	A	185	LEU	0	-0.073	-0.029	14.444	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	186	GLN	0	-0.046	-0.050	15.027	-0.055	-0.055	0.000	0.000	0.000	0.000
189	A	187	GLU	-1	-0.964	-0.981	15.600	-0.393	-0.393	0.000	0.000	0.000	0.000
190	A	188	TYR	0	-0.034	-0.024	8.134	-0.032	-0.032	0.000	0.000	0.000	0.000
191	A	189	PHE	0	-0.058	-0.037	10.103	-0.111	-0.111	0.000	0.000	0.000	0.000
192	A	190	GLY	0	0.012	0.026	11.939	-0.168	-0.168	0.000	0.000	0.000	0.000
193	A	191	SER	0	-0.025	-0.028	14.436	0.027	0.027	0.000	0.000	0.000	0.000
194	A	192	LEU	0	-0.017	-0.024	14.313	0.043	0.043	0.000	0.000	0.000	0.000
195	A	193	ALA	0	0.004	0.008	12.262	-0.038	-0.038	0.000	0.000	0.000	0.000
196	A	194	ALA	0	0.005	0.031	14.282	0.081	0.081	0.000	0.000	0.000	0.000

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