FMO DATABASE

FMODB ID: GQK91

Calculation Name: 2OZV-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OZV

Chain ID: A

ChEMBL ID:

UniProt ID: Q7D120

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	212
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2314674.23202
FMO2-HF: Nuclear repulsion	2234538.8564
FMO2-HF: Total energy	-80135.37562
FMO2-MP2: Total energy	-80365.870351

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:30:ACE )

Summations of interaction energy for fragment #1(A:30:ACE )

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.
0.559	1.732	-0.006	-0.515	-0.653	-0.001

Interaction energy analysis for fragmet #1(A:30:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.008

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	32	ASP	-1	-0.820	-0.913	3.821	0.136	1.309	-0.006	-0.515	-0.653	-0.001
4	A	33	ALA	0	0.002	0.003	5.080	0.137	0.137	0.000	0.000	0.000	0.000
5	A	34	MET	0	0.055	0.037	5.653	0.268	0.268	0.000	0.000	0.000	0.000
6	A	35	LEU	0	-0.011	-0.014	7.778	0.259	0.259	0.000	0.000	0.000	0.000
7	A	36	LEU	0	-0.003	0.007	9.426	0.146	0.146	0.000	0.000	0.000	0.000
8	A	37	ALA	0	0.041	0.017	10.561	0.071	0.071	0.000	0.000	0.000	0.000
9	A	38	SER	0	-0.051	-0.022	12.052	0.073	0.073	0.000	0.000	0.000	0.000
10	A	39	LEU	0	-0.012	-0.013	13.991	0.046	0.046	0.000	0.000	0.000	0.000
11	A	40	VAL	0	0.009	0.025	16.232	0.036	0.036	0.000	0.000	0.000	0.000
12	A	41	ALA	0	-0.002	0.004	18.299	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	42	ASP	-1	-0.827	-0.914	20.740	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	43	ASP	-1	-0.872	-0.921	22.693	-0.140	-0.140	0.000	0.000	0.000	0.000
15	A	44	ARG	1	0.879	0.927	24.968	0.081	0.081	0.000	0.000	0.000	0.000
16	A	45	ALA	0	0.008	0.009	25.509	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	46	CYS	0	-0.074	-0.028	23.355	0.001	0.001	0.000	0.000	0.000	0.000
18	A	47	ARG	1	0.929	0.964	24.135	0.032	0.032	0.000	0.000	0.000	0.000
19	A	48	ILE	0	-0.005	-0.019	17.965	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	49	ALA	0	0.024	0.028	20.243	0.009	0.009	0.000	0.000	0.000	0.000
21	A	50	ASP	-1	-0.819	-0.928	13.375	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	51	LEU	0	-0.058	-0.046	16.819	0.019	0.019	0.000	0.000	0.000	0.000
23	A	52	GLY	0	0.094	0.084	14.019	0.020	0.020	0.000	0.000	0.000	0.000
24	A	53	ALA	0	-0.036	-0.049	12.647	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	54	GLY	0	-0.026	-0.028	10.351	0.023	0.023	0.000	0.000	0.000	0.000
26	A	55	ALA	0	0.043	0.032	10.578	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	56	GLY	0	0.090	0.033	12.303	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	57	ALA	0	-0.016	-0.005	7.303	-0.038	-0.038	0.000	0.000	0.000	0.000
29	A	58	ALA	0	-0.010	-0.002	9.311	-0.105	-0.105	0.000	0.000	0.000	0.000
30	A	59	GLY	0	0.086	0.027	10.421	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	60	MET	0	-0.030	-0.010	11.621	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	61	ALA	0	0.014	0.011	9.763	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	62	VAL	0	-0.060	-0.026	11.882	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	63	ALA	0	0.018	0.010	15.008	0.004	0.004	0.000	0.000	0.000	0.000
35	A	64	ALA	0	-0.027	0.002	14.119	0.008	0.008	0.000	0.000	0.000	0.000
36	A	65	ARG	1	0.845	0.922	14.960	0.260	0.260	0.000	0.000	0.000	0.000
37	A	66	LEU	0	-0.036	-0.010	17.138	0.011	0.011	0.000	0.000	0.000	0.000
38	A	67	GLU	-1	-0.905	-0.965	20.118	-0.070	-0.070	0.000	0.000	0.000	0.000
39	A	68	LYS	1	0.844	0.918	22.608	0.098	0.098	0.000	0.000	0.000	0.000
40	A	69	ALA	0	-0.028	-0.003	20.313	0.006	0.006	0.000	0.000	0.000	0.000
41	A	70	GLU	-1	-0.924	-0.956	22.324	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	71	VAL	0	-0.027	-0.019	16.750	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	72	THR	0	0.020	0.018	20.252	0.008	0.008	0.000	0.000	0.000	0.000
44	A	73	LEU	0	-0.025	-0.015	14.994	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	74	TYR	0	-0.002	-0.032	18.134	0.002	0.002	0.000	0.000	0.000	0.000
46	A	75	GLU	-1	-0.858	-0.934	15.554	0.171	0.171	0.000	0.000	0.000	0.000
47	A	76	ARG	1	0.913	0.960	19.202	-0.117	-0.117	0.000	0.000	0.000	0.000
48	A	77	SER	0	-0.033	-0.020	20.392	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	78	GLN	0	0.125	0.056	21.417	0.006	0.006	0.000	0.000	0.000	0.000
50	A	79	GLU	-1	-0.970	-0.979	20.350	0.178	0.178	0.000	0.000	0.000	0.000
51	A	80	MET	0	-0.030	-0.005	13.762	0.025	0.025	0.000	0.000	0.000	0.000
52	A	81	ALA	0	0.043	0.021	17.459	0.004	0.004	0.000	0.000	0.000	0.000
53	A	82	GLU	-1	-0.822	-0.900	19.631	0.083	0.083	0.000	0.000	0.000	0.000
54	A	83	PHE	0	-0.038	-0.014	12.250	0.005	0.005	0.000	0.000	0.000	0.000
55	A	84	ALA	0	0.024	0.003	15.163	0.009	0.009	0.000	0.000	0.000	0.000
56	A	85	ARG	1	0.788	0.868	16.173	-0.087	-0.087	0.000	0.000	0.000	0.000
57	A	86	ARG	1	0.821	0.875	18.706	-0.102	-0.102	0.000	0.000	0.000	0.000
58	A	87	SER	0	-0.029	-0.001	12.722	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	88	LEU	0	-0.005	-0.019	15.717	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	89	GLU	-1	-0.884	-0.901	17.585	0.067	0.067	0.000	0.000	0.000	0.000
61	A	90	LEU	0	-0.044	-0.013	14.759	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	91	PRO	0	0.000	-0.016	18.697	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	92	ASP	-1	-0.945	-0.970	14.113	0.007	0.007	0.000	0.000	0.000	0.000
64	A	93	ASN	0	-0.033	-0.020	13.838	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	94	ALA	0	-0.004	-0.007	16.991	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	95	ALA	0	-0.051	-0.016	19.112	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	96	PHE	0	0.009	-0.014	14.107	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	97	SER	0	0.033	0.028	19.058	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	98	ALA	0	0.005	0.003	20.035	0.005	0.005	0.000	0.000	0.000	0.000
70	A	99	ARG	1	0.798	0.908	19.987	0.078	0.078	0.000	0.000	0.000	0.000
71	A	100	ILE	0	-0.038	-0.013	16.332	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	101	GLU	-1	-0.913	-0.947	20.451	0.025	0.025	0.000	0.000	0.000	0.000
73	A	102	VAL	0	-0.043	-0.009	18.300	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	103	LEU	0	-0.002	0.000	20.888	0.000	0.000	0.000	0.000	0.000	0.000
75	A	104	GLU	-1	-0.870	-0.940	21.901	0.084	0.084	0.000	0.000	0.000	0.000
76	A	105	ALA	0	0.026	0.004	23.023	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	106	ASP	-1	-0.857	-0.920	22.882	0.070	0.070	0.000	0.000	0.000	0.000
78	A	107	VAL	0	0.034	0.015	20.235	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	108	THR	0	-0.077	-0.026	23.508	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	109	LEU	0	0.006	0.014	25.631	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	110	ARG	1	0.939	0.951	28.843	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	111	ALA	0	-0.019	-0.017	31.623	0.001	0.001	0.000	0.000	0.000	0.000
83	A	112	LYS	1	1.013	0.998	33.494	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	113	ALA	0	0.077	0.063	32.702	0.000	0.000	0.000	0.000	0.000	0.000
85	A	114	ARG	1	0.915	0.957	27.957	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	115	VAL	0	0.045	0.020	29.893	0.001	0.001	0.000	0.000	0.000	0.000
87	A	116	GLU	-1	-0.970	-0.991	31.945	0.020	0.020	0.000	0.000	0.000	0.000
88	A	117	ALA	0	-0.043	-0.013	28.131	0.002	0.002	0.000	0.000	0.000	0.000
89	A	118	GLY	0	0.039	0.026	27.878	0.003	0.003	0.000	0.000	0.000	0.000
90	A	119	LEU	0	-0.069	-0.013	23.657	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	120	PRO	0	-0.010	-0.005	27.235	0.000	0.000	0.000	0.000	0.000	0.000
92	A	121	ASP	-1	-0.892	-0.959	29.322	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	122	GLU	-1	-1.065	-1.035	30.678	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	123	HIS	0	0.039	0.024	26.896	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	124	PHE	0	0.007	-0.009	23.890	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	125	HIS	0	0.031	0.018	24.931	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	126	HIS	0	-0.024	-0.030	20.134	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	127	VAL	0	-0.002	-0.001	19.785	0.010	0.010	0.000	0.000	0.000	0.000
99	A	128	ILE	0	-0.018	-0.010	13.583	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	129	MET	0	-0.040	-0.015	15.014	0.030	0.030	0.000	0.000	0.000	0.000
101	A	130	ASN	0	-0.008	-0.025	8.608	-0.055	-0.055	0.000	0.000	0.000	0.000
102	A	131	PRO	0	0.013	0.028	12.560	0.057	0.057	0.000	0.000	0.000	0.000
103	A	132	PRO	0	-0.006	0.007	13.095	0.013	0.013	0.000	0.000	0.000	0.000
104	A	133	TYR	0	-0.019	-0.035	10.216	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	134	NME	0	0.026	0.024	15.235	0.016	0.016	0.000	0.000	0.000	0.000
106	A	154	ACE	0	-0.010	-0.018	24.899	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	155	GLY	0	0.001	-0.002	21.413	0.007	0.007	0.000	0.000	0.000	0.000
108	A	156	LEU	0	0.035	0.019	18.206	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	157	PHE	0	0.023	0.009	16.303	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	158	GLU	-1	-0.778	-0.879	21.694	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	159	ASP	-1	-0.864	-0.943	24.116	0.033	0.033	0.000	0.000	0.000	0.000
112	A	160	TRP	0	0.040	0.011	15.971	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	161	ILE	0	0.017	-0.001	21.139	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	162	ARG	1	0.775	0.907	23.755	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	163	THR	0	-0.051	-0.055	24.208	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	164	ALA	0	0.040	0.019	22.255	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	165	SER	0	-0.025	-0.023	24.220	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	166	ALA	0	-0.062	-0.030	27.542	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	167	ILE	0	0.056	0.041	23.203	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	168	MET	0	-0.072	0.030	22.769	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	169	VAL	0	-0.002	-0.001	27.438	0.003	0.003	0.000	0.000	0.000	0.000
122	A	170	SER	0	-0.016	-0.024	29.549	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	171	GLY	0	-0.005	-0.004	30.358	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	172	GLY	0	0.026	0.016	26.811	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	173	GLN	0	-0.034	-0.031	19.774	0.009	0.009	0.000	0.000	0.000	0.000
126	A	174	LEU	0	-0.006	0.004	20.045	0.002	0.002	0.000	0.000	0.000	0.000
127	A	175	SER	0	0.011	-0.009	16.461	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	176	LEU	0	0.011	0.007	15.024	0.020	0.020	0.000	0.000	0.000	0.000
129	A	177	ILE	0	-0.011	0.005	8.795	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	178	SER	0	0.003	-0.005	12.814	0.053	0.053	0.000	0.000	0.000	0.000
131	A	179	ARG	1	0.924	0.970	12.371	-0.122	-0.122	0.000	0.000	0.000	0.000
132	A	180	PRO	0	0.073	0.036	13.906	0.005	0.005	0.000	0.000	0.000	0.000
133	A	181	GLN	0	0.025	-0.003	15.707	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	182	SER	0	-0.016	0.007	17.427	0.012	0.012	0.000	0.000	0.000	0.000
135	A	183	VAL	0	0.022	0.014	19.327	0.000	0.000	0.000	0.000	0.000	0.000
136	A	184	ALA	0	0.017	0.003	21.324	0.000	0.000	0.000	0.000	0.000	0.000
137	A	185	GLU	-1	-0.864	-0.935	21.055	0.030	0.030	0.000	0.000	0.000	0.000
138	A	186	ILE	0	0.012	0.005	17.827	0.000	0.000	0.000	0.000	0.000	0.000
139	A	187	ILE	0	-0.005	-0.005	22.412	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	188	ALA	0	-0.024	-0.012	25.531	0.001	0.001	0.000	0.000	0.000	0.000
141	A	189	ALA	0	0.007	0.020	24.120	0.001	0.001	0.000	0.000	0.000	0.000
142	A	190	CYS	0	-0.039	-0.009	24.095	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	191	GLY	0	0.057	0.036	26.892	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	192	SER	0	-0.067	-0.043	30.573	0.003	0.003	0.000	0.000	0.000	0.000
145	A	193	ARG	1	0.744	0.868	27.987	0.010	0.010	0.000	0.000	0.000	0.000
146	A	194	PHE	0	0.019	-0.002	25.209	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	195	GLY	0	0.052	0.034	28.133	0.003	0.003	0.000	0.000	0.000	0.000
148	A	196	GLY	0	-0.036	-0.033	27.602	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	197	LEU	0	0.019	0.014	23.787	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	198	GLU	-1	-0.800	-0.878	22.433	-0.134	-0.134	0.000	0.000	0.000	0.000
151	A	199	ILE	0	-0.007	-0.010	19.594	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	200	THR	0	0.023	0.023	16.860	0.007	0.007	0.000	0.000	0.000	0.000
153	A	201	LEU	0	0.004	0.011	16.285	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	202	ILE	0	0.032	0.020	10.702	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	203	HIS	0	-0.003	-0.023	13.824	0.031	0.031	0.000	0.000	0.000	0.000
156	A	204	PRO	0	0.005	0.015	12.253	-0.064	-0.064	0.000	0.000	0.000	0.000
157	A	205	ARG	1	0.919	0.945	13.331	0.161	0.161	0.000	0.000	0.000	0.000
158	A	206	PRO	0	0.014	0.000	16.756	0.017	0.017	0.000	0.000	0.000	0.000
159	A	207	GLY	0	-0.016	-0.003	20.404	0.009	0.009	0.000	0.000	0.000	0.000
160	A	208	GLU	-1	-0.865	-0.918	15.932	-0.124	-0.124	0.000	0.000	0.000	0.000
161	A	209	ASP	-1	-0.860	-0.923	17.863	-0.079	-0.079	0.000	0.000	0.000	0.000
162	A	210	ALA	0	-0.073	-0.035	15.720	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	211	VAL	0	0.021	-0.005	10.469	0.029	0.029	0.000	0.000	0.000	0.000
164	A	212	ARG	1	0.823	0.899	7.182	0.079	0.079	0.000	0.000	0.000	0.000
165	A	213	MET	0	-0.046	-0.012	12.083	0.007	0.007	0.000	0.000	0.000	0.000
166	A	214	LEU	0	0.057	0.036	11.889	0.008	0.008	0.000	0.000	0.000	0.000
167	A	215	VAL	0	-0.013	-0.014	15.310	0.025	0.025	0.000	0.000	0.000	0.000
168	A	216	THR	0	0.059	0.047	18.320	0.003	0.003	0.000	0.000	0.000	0.000
169	A	217	ALA	0	-0.035	-0.022	20.675	0.008	0.008	0.000	0.000	0.000	0.000
170	A	218	ILE	0	0.009	0.016	24.193	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	219	LYS	1	0.924	0.969	27.004	0.031	0.031	0.000	0.000	0.000	0.000
172	A	220	GLY	0	0.004	-0.001	28.920	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	221	SER	0	-0.055	-0.011	30.090	0.003	0.003	0.000	0.000	0.000	0.000
174	A	222	ARG	1	1.008	0.983	32.143	0.037	0.037	0.000	0.000	0.000	0.000
175	A	223	ALA	0	-0.046	-0.002	31.090	0.001	0.001	0.000	0.000	0.000	0.000
176	A	224	ARG	1	0.984	0.993	31.096	0.062	0.062	0.000	0.000	0.000	0.000
177	A	225	LEU	0	0.023	0.021	26.010	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	226	THR	0	-0.083	-0.050	26.304	0.001	0.001	0.000	0.000	0.000	0.000
179	A	227	PHE	0	0.059	0.024	21.969	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	228	ARG	1	0.825	0.914	21.155	0.172	0.172	0.000	0.000	0.000	0.000
181	A	229	ALA	0	0.006	-0.003	22.275	0.002	0.002	0.000	0.000	0.000	0.000
182	A	230	PRO	0	-0.002	0.007	18.611	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	231	LEU	0	0.019	0.013	13.997	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	232	ILE	0	0.001	0.006	15.413	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	233	MET	0	-0.014	-0.007	10.172	-0.092	-0.092	0.000	0.000	0.000	0.000
186	A	234	HIS	1	0.835	0.915	10.370	0.459	0.459	0.000	0.000	0.000	0.000
187	A	235	GLU	-1	-0.828	-0.917	15.213	-0.188	-0.188	0.000	0.000	0.000	0.000
188	A	236	THR	0	0.007	-0.024	18.335	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	237	GLY	0	-0.026	-0.005	20.034	0.005	0.005	0.000	0.000	0.000	0.000
190	A	238	SER	0	-0.020	0.005	16.788	0.009	0.009	0.000	0.000	0.000	0.000
191	A	239	HIS	0	0.023	-0.005	14.229	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	240	ALA	0	0.001	0.014	12.931	-0.059	-0.059	0.000	0.000	0.000	0.000
193	A	241	PHE	0	-0.012	-0.006	7.114	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	242	THR	0	0.007	0.006	12.929	0.041	0.041	0.000	0.000	0.000	0.000
195	A	243	PRO	0	0.058	0.016	14.987	-0.056	-0.056	0.000	0.000	0.000	0.000
196	A	244	PHE	0	0.036	0.026	16.367	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	245	VAL	0	0.031	0.000	10.889	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	246	ASP	-1	-0.885	-0.944	11.672	-0.696	-0.696	0.000	0.000	0.000	0.000
199	A	247	ASP	-1	-0.827	-0.904	12.425	-0.384	-0.384	0.000	0.000	0.000	0.000
200	A	248	LEU	0	-0.080	-0.029	12.154	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	249	ASN	0	-0.038	-0.029	6.252	-0.458	-0.458	0.000	0.000	0.000	0.000
202	A	250	ASN	0	-0.068	-0.040	8.899	-0.039	-0.039	0.000	0.000	0.000	0.000
203	A	251	GLY	0	0.006	0.021	11.545	0.096	0.096	0.000	0.000	0.000	0.000
204	A	252	ARG	1	0.796	0.876	13.380	0.448	0.448	0.000	0.000	0.000	0.000
205	A	253	ALA	0	-0.019	-0.005	15.611	0.044	0.044	0.000	0.000	0.000	0.000
206	A	254	ALA	0	0.002	0.008	15.620	-0.040	-0.040	0.000	0.000	0.000	0.000
207	A	255	TYR	0	-0.058	-0.061	16.394	0.010	0.010	0.000	0.000	0.000	0.000
208	A	256	ALA	0	0.015	0.014	18.115	0.012	0.012	0.000	0.000	0.000	0.000
209	A	257	ARG	1	0.855	0.912	21.486	0.107	0.107	0.000	0.000	0.000	0.000
210	A	258	ASN	0	-0.037	-0.042	23.616	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	259	VAL	0	-0.052	-0.023	26.682	0.006	0.006	0.000	0.000	0.000	0.000
212	A	260	NME	0	0.002	0.015	27.558	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:ACE )