FMO DATABASE

FMODB ID: XN3VQ

Calculation Name: 2CAR-A-Xray13

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: 2017-12-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	196
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2103075.095018
FMO2-HF: Nuclear repulsion	2026736.786034
FMO2-HF: Total energy	-76338.308983
FMO2-MP2: Total energy	-76558.842204

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.
-34.45	-36.793	0.953	2.279	-0.888	-0.011

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 : 1 / q_Mulliken : 0.859 / q_NPA : 0.932

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	0.035	0.019	2.772	0.368	-2.138	0.955	2.335	-0.783	-0.011
4	A	2	ALA	0	0.078	0.037	4.512	2.426	2.403	-0.001	-0.011	0.036	0.000
5	A	3	ALA	0	0.028	0.008	4.602	1.940	1.978	-0.001	-0.013	-0.024	0.000
6	A	4	SER	0	-0.108	-0.045	3.791	3.014	3.162	0.000	-0.032	-0.117	0.000
7	A	5	LEU	0	-0.006	-0.031	5.546	4.359	4.359	0.000	0.000	0.000	0.000
8	A	6	VAL	0	0.073	0.050	8.696	2.896	2.896	0.000	0.000	0.000	0.000
9	A	7	GLY	0	-0.023	-0.008	10.782	-0.802	-0.802	0.000	0.000	0.000	0.000
10	A	8	LYS	1	0.857	0.947	8.524	33.130	33.130	0.000	0.000	0.000	0.000
11	A	9	LYS	1	0.933	0.968	13.755	15.521	15.521	0.000	0.000	0.000	0.000
12	A	10	ILE	0	0.001	0.003	12.894	-0.969	-0.969	0.000	0.000	0.000	0.000
13	A	11	VAL	0	-0.015	-0.001	16.096	1.011	1.011	0.000	0.000	0.000	0.000
14	A	12	PHE	0	-0.009	-0.009	18.929	-0.285	-0.285	0.000	0.000	0.000	0.000
15	A	13	VAL	0	0.027	0.009	21.085	0.588	0.588	0.000	0.000	0.000	0.000
16	A	14	THR	0	-0.022	-0.015	23.658	0.487	0.487	0.000	0.000	0.000	0.000
17	A	15	GLY	0	-0.008	-0.007	26.993	0.004	0.004	0.000	0.000	0.000	0.000
18	A	16	ASN	0	-0.050	-0.042	29.555	0.390	0.390	0.000	0.000	0.000	0.000
19	A	17	ALA	0	0.118	0.052	29.317	-0.284	-0.284	0.000	0.000	0.000	0.000
20	A	18	LYS	1	0.895	0.938	29.500	8.975	8.975	0.000	0.000	0.000	0.000
21	A	19	LYS	1	0.919	0.968	28.078	9.573	9.573	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.024	0.019	22.965	-0.278	-0.278	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.821	-0.889	25.596	-10.103	-10.103	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.956	-0.988	27.311	-10.200	-10.200	0.000	0.000	0.000	0.000
25	A	23	VAL	0	0.015	0.013	21.793	-0.118	-0.118	0.000	0.000	0.000	0.000
26	A	24	VAL	0	0.030	0.011	22.355	-0.388	-0.388	0.000	0.000	0.000	0.000
27	A	25	GLN	0	-0.038	-0.022	23.561	-0.055	-0.055	0.000	0.000	0.000	0.000
28	A	26	ILE	0	-0.057	-0.017	23.330	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	27	LEU	0	-0.030	-0.016	18.393	-0.194	-0.194	0.000	0.000	0.000	0.000
30	A	28	GLY	0	0.024	0.029	20.722	-0.497	-0.497	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.962	-1.006	21.232	-13.875	-13.875	0.000	0.000	0.000	0.000
32	A	30	LYS	1	0.869	0.944	18.429	15.055	15.055	0.000	0.000	0.000	0.000
33	A	31	PHE	0	-0.003	0.003	14.957	-1.407	-1.407	0.000	0.000	0.000	0.000
34	A	32	PRO	0	0.016	0.015	12.406	0.310	0.310	0.000	0.000	0.000	0.000
35	A	33	CYS	0	-0.015	0.011	12.595	-2.050	-2.050	0.000	0.000	0.000	0.000
36	A	34	THR	0	0.033	0.024	14.890	1.474	1.474	0.000	0.000	0.000	0.000
37	A	35	LEU	0	0.000	0.000	17.238	-0.239	-0.239	0.000	0.000	0.000	0.000
38	A	36	VAL	0	-0.008	-0.010	19.480	0.752	0.752	0.000	0.000	0.000	0.000
39	A	37	ALA	0	-0.037	-0.012	21.895	-0.263	-0.263	0.000	0.000	0.000	0.000
40	A	38	GLN	0	0.014	0.002	23.825	-0.160	-0.160	0.000	0.000	0.000	0.000
41	A	39	LYS	1	0.988	0.996	25.493	9.934	9.934	0.000	0.000	0.000	0.000
42	A	40	ILE	0	-0.018	-0.011	23.075	0.142	0.142	0.000	0.000	0.000	0.000
43	A	41	ASP	-1	-0.982	-0.989	26.464	-9.891	-9.891	0.000	0.000	0.000	0.000
44	A	42	LEU	0	-0.007	0.006	23.768	-0.317	-0.317	0.000	0.000	0.000	0.000
45	A	43	PRO	0	0.007	-0.001	27.104	0.351	0.351	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.976	-0.989	28.403	-10.771	-10.771	0.000	0.000	0.000	0.000
47	A	45	TYR	0	0.009	-0.004	26.038	0.123	0.123	0.000	0.000	0.000	0.000
48	A	46	GLN	0	-0.020	-0.023	29.958	0.090	0.090	0.000	0.000	0.000	0.000
49	A	47	GLY	0	0.038	0.032	29.080	-0.182	-0.182	0.000	0.000	0.000	0.000
50	A	48	GLU	-1	-0.938	-0.996	27.417	-10.349	-10.349	0.000	0.000	0.000	0.000
51	A	49	PRO	0	-0.009	-0.018	26.710	-0.348	-0.348	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.726	-0.852	22.010	-14.002	-14.002	0.000	0.000	0.000	0.000
53	A	51	GLU	-1	-0.851	-0.882	22.285	-11.836	-11.836	0.000	0.000	0.000	0.000
54	A	52	ILE	0	-0.018	-0.018	23.972	-0.204	-0.204	0.000	0.000	0.000	0.000
55	A	53	SER	0	-0.008	-0.001	21.180	-0.262	-0.262	0.000	0.000	0.000	0.000
56	A	54	ILE	0	-0.014	-0.020	18.312	-0.566	-0.566	0.000	0.000	0.000	0.000
57	A	55	GLN	0	-0.009	0.004	20.105	-0.373	-0.373	0.000	0.000	0.000	0.000
58	A	56	LYS	1	0.901	0.958	22.665	11.819	11.819	0.000	0.000	0.000	0.000
59	A	57	CYS	0	-0.062	-0.025	17.018	-0.455	-0.455	0.000	0.000	0.000	0.000
60	A	58	GLN	0	0.005	-0.018	18.269	0.114	0.114	0.000	0.000	0.000	0.000
61	A	59	GLU	-1	-0.873	-0.926	19.378	-12.441	-12.441	0.000	0.000	0.000	0.000
62	A	60	ALA	0	0.001	-0.015	19.653	0.152	0.152	0.000	0.000	0.000	0.000
63	A	61	VAL	0	-0.050	-0.020	15.549	-0.081	-0.081	0.000	0.000	0.000	0.000
64	A	62	ARG	1	0.941	0.991	18.270	13.599	13.599	0.000	0.000	0.000	0.000
65	A	63	GLN	0	-0.074	-0.031	21.100	0.359	0.359	0.000	0.000	0.000	0.000
66	A	64	VAL	0	-0.038	-0.025	18.158	0.148	0.148	0.000	0.000	0.000	0.000
67	A	65	GLN	0	-0.076	-0.031	17.331	-0.446	-0.446	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.018	0.009	14.335	-0.633	-0.633	0.000	0.000	0.000	0.000
69	A	67	PRO	0	-0.056	-0.028	11.436	0.455	0.455	0.000	0.000	0.000	0.000
70	A	68	VAL	0	-0.009	0.003	13.767	1.374	1.374	0.000	0.000	0.000	0.000
71	A	69	LEU	0	0.009	-0.002	15.668	-0.785	-0.785	0.000	0.000	0.000	0.000
72	A	70	VAL	0	0.005	-0.005	17.919	0.861	0.861	0.000	0.000	0.000	0.000
73	A	71	GLU	-1	-0.767	-0.848	20.752	-12.145	-12.145	0.000	0.000	0.000	0.000
74	A	72	ASP	-1	-0.812	-0.903	23.514	-11.626	-11.626	0.000	0.000	0.000	0.000
75	A	73	THR	0	-0.061	-0.044	26.110	-0.192	-0.192	0.000	0.000	0.000	0.000
76	A	74	CYS	0	-0.086	-0.009	28.897	0.240	0.240	0.000	0.000	0.000	0.000
77	A	75	LEU	0	0.000	0.006	31.149	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	76	CYS	0	-0.076	-0.018	31.596	0.109	0.109	0.000	0.000	0.000	0.000
79	A	77	PHE	0	0.063	0.010	35.143	0.017	0.017	0.000	0.000	0.000	0.000
80	A	78	ASN	0	-0.006	-0.038	36.363	-0.277	-0.277	0.000	0.000	0.000	0.000
81	A	79	ALA	0	0.036	0.038	38.784	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	80	LEU	0	-0.073	-0.031	39.931	0.118	0.118	0.000	0.000	0.000	0.000
83	A	81	GLY	0	0.023	0.014	37.833	-0.122	-0.122	0.000	0.000	0.000	0.000
84	A	82	GLY	0	-0.003	0.003	34.440	-0.264	-0.264	0.000	0.000	0.000	0.000
85	A	83	LEU	0	-0.016	0.000	34.814	-0.177	-0.177	0.000	0.000	0.000	0.000
86	A	84	PRO	0	0.037	-0.016	37.060	0.096	0.096	0.000	0.000	0.000	0.000
87	A	85	GLY	0	0.075	0.053	33.324	-0.122	-0.122	0.000	0.000	0.000	0.000
88	A	86	PRO	0	0.053	-0.005	29.986	0.052	0.052	0.000	0.000	0.000	0.000
89	A	87	TYR	0	-0.026	-0.010	31.910	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	88	ILE	0	0.037	0.022	33.843	0.311	0.311	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.964	0.991	34.538	9.063	9.063	0.000	0.000	0.000	0.000
92	A	90	TRP	0	0.037	0.014	35.394	0.302	0.302	0.000	0.000	0.000	0.000
93	A	91	PHE	0	0.033	0.009	39.146	0.224	0.224	0.000	0.000	0.000	0.000
94	A	92	LEU	0	0.007	0.008	39.088	0.186	0.186	0.000	0.000	0.000	0.000
95	A	93	GLU	-1	-0.933	-0.948	41.110	-6.823	-6.823	0.000	0.000	0.000	0.000
96	A	94	LYS	1	0.874	0.908	42.894	7.165	7.165	0.000	0.000	0.000	0.000
97	A	95	LEU	0	-0.015	0.012	44.236	0.165	0.165	0.000	0.000	0.000	0.000
98	A	96	LYS	1	0.875	0.941	44.936	6.959	6.959	0.000	0.000	0.000	0.000
99	A	97	PRO	0	0.047	0.011	43.422	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.899	-0.955	45.141	-6.143	-6.143	0.000	0.000	0.000	0.000
101	A	99	GLY	0	0.041	0.017	47.812	0.058	0.058	0.000	0.000	0.000	0.000
102	A	100	LEU	0	-0.055	-0.037	40.873	-0.057	-0.057	0.000	0.000	0.000	0.000
103	A	101	HIS	0	0.035	0.013	44.547	-0.149	-0.149	0.000	0.000	0.000	0.000
104	A	102	GLN	0	-0.003	0.002	46.421	0.001	0.001	0.000	0.000	0.000	0.000
105	A	103	LEU	0	-0.043	-0.008	43.036	0.082	0.082	0.000	0.000	0.000	0.000
106	A	104	LEU	0	0.014	0.001	42.837	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	105	ALA	0	-0.079	-0.040	46.967	0.046	0.046	0.000	0.000	0.000	0.000
108	A	106	GLY	0	-0.022	-0.008	50.094	0.095	0.095	0.000	0.000	0.000	0.000
109	A	107	PHE	0	0.017	0.021	46.203	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.894	-0.965	48.475	-6.274	-6.274	0.000	0.000	0.000	0.000
111	A	109	ASP	-1	-0.863	-0.880	42.174	-7.549	-7.549	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.857	0.928	44.301	6.491	6.491	0.000	0.000	0.000	0.000
113	A	111	SER	0	-0.031	-0.032	39.787	-0.179	-0.179	0.000	0.000	0.000	0.000
114	A	112	ALA	0	0.021	0.004	37.536	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	113	TYR	0	-0.014	-0.014	30.167	-0.259	-0.259	0.000	0.000	0.000	0.000
116	A	114	ALA	0	0.013	0.035	32.301	0.020	0.020	0.000	0.000	0.000	0.000
117	A	115	LEU	0	0.004	-0.027	25.546	-0.174	-0.174	0.000	0.000	0.000	0.000
118	A	116	CYS	0	-0.067	0.002	25.148	0.044	0.044	0.000	0.000	0.000	0.000
119	A	117	THR	0	0.023	-0.010	20.973	-0.332	-0.332	0.000	0.000	0.000	0.000
120	A	118	PHE	0	0.033	0.017	18.849	0.292	0.292	0.000	0.000	0.000	0.000
121	A	119	ALA	0	0.001	-0.009	17.192	-0.500	-0.500	0.000	0.000	0.000	0.000
122	A	120	LEU	0	-0.001	-0.010	11.285	0.304	0.304	0.000	0.000	0.000	0.000
123	A	121	SER	0	0.063	0.031	11.920	-1.112	-1.112	0.000	0.000	0.000	0.000
124	A	122	THR	0	0.056	0.015	7.315	1.404	1.404	0.000	0.000	0.000	0.000
125	A	123	GLY	0	-0.046	-0.034	10.575	0.176	0.176	0.000	0.000	0.000	0.000
126	A	124	ASP	-1	-0.742	-0.865	10.614	-25.016	-25.016	0.000	0.000	0.000	0.000
127	A	125	PRO	0	0.008	0.020	7.284	-0.591	-0.591	0.000	0.000	0.000	0.000
128	A	126	SER	0	-0.130	-0.051	9.673	0.749	0.749	0.000	0.000	0.000	0.000
129	A	127	GLN	0	-0.100	-0.082	6.852	-5.249	-5.249	0.000	0.000	0.000	0.000
130	A	128	PRO	0	-0.030	-0.001	9.353	1.927	1.927	0.000	0.000	0.000	0.000
131	A	129	VAL	0	0.027	0.004	11.464	-1.301	-1.301	0.000	0.000	0.000	0.000
132	A	130	ARG	1	0.899	0.971	11.626	21.570	21.570	0.000	0.000	0.000	0.000
133	A	131	LEU	0	-0.020	-0.001	13.700	0.557	0.557	0.000	0.000	0.000	0.000
134	A	132	PHE	0	-0.023	-0.009	12.541	-0.624	-0.624	0.000	0.000	0.000	0.000
135	A	133	ARG	1	0.822	0.876	18.491	15.010	15.010	0.000	0.000	0.000	0.000
136	A	134	GLY	0	0.053	0.032	22.162	-0.159	-0.159	0.000	0.000	0.000	0.000
137	A	135	ARG	1	0.909	0.954	25.210	11.687	11.687	0.000	0.000	0.000	0.000
138	A	136	THR	0	-0.005	-0.008	28.657	-0.223	-0.223	0.000	0.000	0.000	0.000
139	A	137	SER	0	0.010	0.005	32.033	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	138	GLY	0	0.103	0.055	35.047	0.018	0.018	0.000	0.000	0.000	0.000
141	A	139	ARG	1	0.929	0.971	38.468	6.963	6.963	0.000	0.000	0.000	0.000
142	A	140	ILE	0	-0.029	-0.001	39.382	-0.056	-0.056	0.000	0.000	0.000	0.000
143	A	141	VAL	0	-0.074	-0.034	42.962	0.163	0.163	0.000	0.000	0.000	0.000
144	A	142	ALA	0	0.039	0.014	46.112	-0.056	-0.056	0.000	0.000	0.000	0.000
145	A	143	PRO	0	-0.061	-0.032	46.405	-0.047	-0.047	0.000	0.000	0.000	0.000
146	A	144	ARG	1	0.885	0.942	46.294	6.885	6.885	0.000	0.000	0.000	0.000
147	A	145	GLY	0	0.067	0.031	45.673	-0.179	-0.179	0.000	0.000	0.000	0.000
148	A	146	CYS	0	-0.050	-0.009	44.987	0.090	0.090	0.000	0.000	0.000	0.000
149	A	147	GLN	0	0.045	-0.006	44.441	-0.274	-0.274	0.000	0.000	0.000	0.000
150	A	148	ASP	-1	-0.873	-0.941	43.457	-6.957	-6.957	0.000	0.000	0.000	0.000
151	A	149	PHE	0	-0.075	-0.024	39.649	-0.192	-0.192	0.000	0.000	0.000	0.000
152	A	150	GLY	0	0.008	-0.011	38.557	-0.151	-0.151	0.000	0.000	0.000	0.000
153	A	151	TRP	0	0.045	0.006	33.312	0.190	0.190	0.000	0.000	0.000	0.000
154	A	152	ASP	-1	-0.797	-0.890	36.994	-8.470	-8.470	0.000	0.000	0.000	0.000
155	A	153	PRO	0	-0.001	-0.017	39.576	0.032	0.032	0.000	0.000	0.000	0.000
156	A	154	CYS	0	-0.030	0.001	41.331	0.109	0.109	0.000	0.000	0.000	0.000
157	A	155	PHE	0	0.004	0.009	35.720	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	156	GLN	0	0.025	0.019	40.418	0.121	0.121	0.000	0.000	0.000	0.000
159	A	157	PRO	0	-0.054	-0.003	36.679	-0.048	-0.048	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.831	-0.955	37.490	-7.960	-7.960	0.000	0.000	0.000	0.000
161	A	159	GLY	0	-0.068	-0.036	38.032	-0.206	-0.206	0.000	0.000	0.000	0.000
162	A	160	TYR	0	-0.076	-0.043	37.405	0.058	0.058	0.000	0.000	0.000	0.000
163	A	161	GLU	-1	-0.924	-0.958	42.403	-6.420	-6.420	0.000	0.000	0.000	0.000
164	A	162	GLN	0	-0.040	-0.022	43.307	0.177	0.177	0.000	0.000	0.000	0.000
165	A	163	THR	0	0.012	-0.005	42.176	-0.201	-0.201	0.000	0.000	0.000	0.000
166	A	164	TYR	0	0.000	-0.035	32.896	-0.098	-0.098	0.000	0.000	0.000	0.000
167	A	165	ALA	0	-0.063	-0.018	39.467	-0.061	-0.061	0.000	0.000	0.000	0.000
168	A	166	GLU	-1	-0.846	-0.917	41.841	-6.711	-6.711	0.000	0.000	0.000	0.000
169	A	167	MET	0	-0.084	-0.003	38.110	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	168	PRO	0	0.029	0.022	40.789	-0.085	-0.085	0.000	0.000	0.000	0.000
171	A	169	LYS	1	0.985	0.976	32.830	9.112	9.112	0.000	0.000	0.000	0.000
172	A	170	ALA	0	-0.011	-0.011	35.485	-0.230	-0.230	0.000	0.000	0.000	0.000
173	A	171	GLU	-1	-0.833	-0.907	35.594	-8.405	-8.405	0.000	0.000	0.000	0.000
174	A	172	LYS	1	0.854	0.917	33.618	8.772	8.772	0.000	0.000	0.000	0.000
175	A	173	ASN	0	-0.058	-0.056	31.420	-0.208	-0.208	0.000	0.000	0.000	0.000
176	A	174	ALA	0	0.012	0.023	31.023	-0.384	-0.384	0.000	0.000	0.000	0.000
177	A	175	VAL	0	-0.003	0.005	31.994	-0.203	-0.203	0.000	0.000	0.000	0.000
178	A	176	SER	0	-0.013	0.029	30.031	-0.160	-0.160	0.000	0.000	0.000	0.000
179	A	177	HIS	0	0.070	0.031	28.477	-0.285	-0.285	0.000	0.000	0.000	0.000
180	A	178	ARG	1	0.808	0.839	26.042	10.880	10.880	0.000	0.000	0.000	0.000
181	A	179	PHE	0	0.017	-0.005	24.950	-0.454	-0.454	0.000	0.000	0.000	0.000
182	A	180	ARG	1	0.908	0.959	24.528	9.964	9.964	0.000	0.000	0.000	0.000
183	A	181	ALA	0	0.008	0.008	22.025	-0.472	-0.472	0.000	0.000	0.000	0.000
184	A	182	LEU	0	-0.015	-0.010	20.390	-0.728	-0.728	0.000	0.000	0.000	0.000
185	A	183	LEU	0	0.022	0.017	19.874	-0.585	-0.585	0.000	0.000	0.000	0.000
186	A	184	GLU	-1	-0.907	-0.945	18.270	-15.974	-15.974	0.000	0.000	0.000	0.000
187	A	185	LEU	0	-0.078	-0.032	14.435	-1.227	-1.227	0.000	0.000	0.000	0.000
188	A	186	GLN	0	-0.039	-0.047	15.016	-1.302	-1.302	0.000	0.000	0.000	0.000
189	A	187	GLU	-1	-0.959	-0.978	15.590	-20.275	-20.275	0.000	0.000	0.000	0.000
190	A	188	TYR	0	-0.042	-0.029	8.130	-2.328	-2.328	0.000	0.000	0.000	0.000
191	A	189	PHE	0	-0.069	-0.045	10.092	-2.695	-2.695	0.000	0.000	0.000	0.000
192	A	190	GLY	0	0.002	0.021	11.924	-1.278	-1.278	0.000	0.000	0.000	0.000
193	A	191	SER	0	-0.024	-0.026	14.422	0.344	0.344	0.000	0.000	0.000	0.000
194	A	192	LEU	0	-0.028	-0.030	14.312	0.890	0.890	0.000	0.000	0.000	0.000
195	A	193	ALA	0	-0.033	-0.017	12.246	-0.407	-0.407	0.000	0.000	0.000	0.000
196	A	194	ALA	-1	-0.835	-0.882	14.265	-16.846	-16.846	0.000	0.000	0.000	0.000

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