FMO DATABASE

FMODB ID: LJM89

Calculation Name: 3T7J-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T7J

Chain ID: A

ChEMBL ID:

UniProt ID: P38850

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	247
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3082763.948787
FMO2-HF: Nuclear repulsion	2985419.956982
FMO2-HF: Total energy	-97343.991805
FMO2-MP2: Total energy	-97631.919954

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:819:ACE )

Summations of interaction energy for fragment #1(A:819: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.
-1.723	-1.168	4.301	-2.547	-2.31	-0.03

Interaction energy analysis for fragmet #1(A:819:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.010

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	821	LYS	1	0.925	0.968	3.626	1.185	2.000	-0.003	-0.377	-0.435	0.001
4	A	822	ALA	0	0.041	0.019	4.230	0.246	0.336	0.000	-0.011	-0.079	0.000
5	A	823	GLU	-1	-0.865	-0.917	4.797	-2.761	-2.691	0.000	-0.024	-0.046	0.000
6	A	824	LYS	1	0.918	0.953	7.154	0.867	0.867	0.000	0.000	0.000	0.000
7	A	825	ILE	0	-0.093	-0.048	8.614	0.171	0.171	0.000	0.000	0.000	0.000
8	A	826	LEU	0	0.050	0.011	8.880	0.115	0.115	0.000	0.000	0.000	0.000
9	A	827	ALA	0	0.033	0.026	11.310	0.060	0.060	0.000	0.000	0.000	0.000
10	A	828	ARG	1	0.787	0.903	13.049	0.337	0.337	0.000	0.000	0.000	0.000
11	A	829	PHE	0	-0.043	-0.007	14.355	0.055	0.055	0.000	0.000	0.000	0.000
12	A	830	ASN	0	-0.036	-0.029	16.816	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	831	GLU	-1	-0.898	-0.961	17.906	-0.185	-0.185	0.000	0.000	0.000	0.000
14	A	832	LEU	0	-0.082	-0.020	12.256	0.006	0.006	0.000	0.000	0.000	0.000
15	A	833	PRO	0	0.042	0.031	16.421	0.010	0.010	0.000	0.000	0.000	0.000
16	A	834	ASN	0	0.043	0.012	16.238	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	835	TYR	0	-0.065	-0.074	17.084	0.012	0.012	0.000	0.000	0.000	0.000
18	A	836	ASP	-1	-0.956	-0.958	17.798	0.000	0.000	0.000	0.000	0.000	0.000
19	A	837	LEU	0	-0.039	-0.016	17.822	0.014	0.014	0.000	0.000	0.000	0.000
20	A	838	LYS	1	0.870	0.928	17.320	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	839	ALA	0	0.035	0.014	18.463	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	840	VAL	0	0.002	0.014	19.278	0.019	0.019	0.000	0.000	0.000	0.000
23	A	841	CYS	0	0.038	0.020	19.500	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	842	THR	0	-0.038	-0.013	22.568	0.004	0.004	0.000	0.000	0.000	0.000
25	A	843	GLY	0	0.030	0.002	25.938	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	844	CYS	0	-0.065	-0.021	23.795	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	845	PHE	0	0.042	0.014	19.203	0.005	0.005	0.000	0.000	0.000	0.000
28	A	846	HIS	0	-0.028	-0.007	20.563	0.017	0.017	0.000	0.000	0.000	0.000
29	A	847	ASP	-1	-0.914	-0.950	19.546	0.145	0.145	0.000	0.000	0.000	0.000
30	A	848	GLY	0	-0.013	0.010	16.847	0.025	0.025	0.000	0.000	0.000	0.000
31	A	849	PHE	0	-0.007	-0.015	12.780	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	850	ASN	0	0.038	0.019	10.487	0.078	0.078	0.000	0.000	0.000	0.000
33	A	851	GLU	-1	-0.879	-0.961	6.553	1.028	1.028	0.000	0.000	0.000	0.000
34	A	852	VAL	0	-0.027	-0.008	5.760	0.164	0.164	0.000	0.000	0.000	0.000
35	A	853	ASP	-1	-0.792	-0.891	6.808	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	854	ILE	0	0.004	0.002	8.587	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	855	GLU	-1	-0.864	-0.938	2.657	-2.661	-3.081	4.304	-2.135	-1.750	-0.031
38	A	856	ILE	0	0.002	-0.021	6.465	-0.273	-0.273	0.000	0.000	0.000	0.000
39	A	857	LEU	0	-0.017	-0.005	8.920	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	858	ASN	0	-0.008	0.000	7.704	0.038	0.038	0.000	0.000	0.000	0.000
41	A	859	GLN	0	-0.061	-0.039	5.919	0.039	0.039	0.000	0.000	0.000	0.000
42	A	860	LEU	0	0.012	0.023	9.788	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	861	GLY	0	0.024	0.015	12.684	0.027	0.027	0.000	0.000	0.000	0.000
44	A	862	ILE	0	-0.057	-0.020	13.482	0.023	0.023	0.000	0.000	0.000	0.000
45	A	863	LYS	1	0.921	0.960	11.472	-0.113	-0.113	0.000	0.000	0.000	0.000
46	A	864	ILE	0	0.013	0.002	13.969	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	865	PHE	0	-0.001	-0.002	15.055	0.041	0.041	0.000	0.000	0.000	0.000
48	A	866	ASP	-1	-0.874	-0.926	17.220	0.241	0.241	0.000	0.000	0.000	0.000
49	A	867	ASN	0	-0.067	-0.062	19.448	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	868	ILE	0	0.007	0.007	21.591	0.002	0.002	0.000	0.000	0.000	0.000
51	A	869	LYS	1	0.966	0.996	21.872	-0.129	-0.129	0.000	0.000	0.000	0.000
52	A	870	GLU	-1	-0.919	-0.968	24.058	0.055	0.055	0.000	0.000	0.000	0.000
53	A	871	THR	0	-0.060	-0.041	21.497	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	872	ASP	-1	-0.871	-0.940	19.300	0.129	0.129	0.000	0.000	0.000	0.000
55	A	873	LYS	1	0.897	0.960	21.099	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	874	LEU	0	0.028	0.031	20.286	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	875	ASN	0	-0.010	-0.009	21.876	0.000	0.000	0.000	0.000	0.000	0.000
58	A	876	CYS	0	0.003	0.022	21.667	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	877	ILE	0	-0.003	0.000	23.434	0.012	0.012	0.000	0.000	0.000	0.000
60	A	878	PHE	0	0.064	0.031	19.345	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	879	ALA	0	0.002	-0.039	24.203	0.009	0.009	0.000	0.000	0.000	0.000
62	A	880	PRO	0	0.012	0.025	27.129	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	881	LYS	1	0.942	0.956	29.335	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	882	ILE	0	0.041	0.040	31.728	0.004	0.004	0.000	0.000	0.000	0.000
65	A	883	LEU	0	-0.048	-0.015	29.791	0.001	0.001	0.000	0.000	0.000	0.000
66	A	884	ARG	1	0.888	0.900	33.734	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	885	THR	0	-0.004	-0.012	29.653	0.000	0.000	0.000	0.000	0.000	0.000
68	A	886	GLU	-1	-0.769	-0.889	30.095	0.076	0.076	0.000	0.000	0.000	0.000
69	A	887	LYS	1	0.922	0.959	22.765	-0.124	-0.124	0.000	0.000	0.000	0.000
70	A	888	PHE	0	0.053	0.032	28.506	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	889	LEU	0	0.010	0.015	30.306	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	890	LYS	1	0.869	0.928	29.380	-0.077	-0.077	0.000	0.000	0.000	0.000
73	A	891	SER	0	0.001	0.027	27.838	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	892	LEU	0	-0.009	0.000	29.094	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	893	SER	0	-0.062	-0.055	31.099	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	894	PHE	0	-0.001	-0.003	25.168	0.002	0.002	0.000	0.000	0.000	0.000
77	A	895	GLU	-1	-0.875	-0.894	28.266	0.032	0.032	0.000	0.000	0.000	0.000
78	A	896	PRO	0	-0.039	-0.030	28.113	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	897	LEU	0	-0.007	-0.027	27.052	0.003	0.003	0.000	0.000	0.000	0.000
80	A	898	LYS	1	0.871	0.934	25.120	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	899	PHE	0	0.075	0.033	24.213	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	900	ALA	0	0.024	0.005	26.475	0.008	0.008	0.000	0.000	0.000	0.000
83	A	901	LEU	0	0.008	0.003	23.087	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	902	LYS	1	0.937	0.984	25.893	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	903	PRO	0	0.012	-0.014	22.871	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	904	GLU	-1	-0.869	-0.957	22.225	0.027	0.027	0.000	0.000	0.000	0.000
87	A	905	PHE	0	0.015	0.032	19.312	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	906	ILE	0	-0.002	0.002	16.746	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	907	ILE	0	-0.029	-0.015	18.272	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	908	ASP	-1	-0.833	-0.900	19.876	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	909	LEU	0	-0.017	0.002	16.291	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	910	LEU	0	0.019	0.002	13.066	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	911	LYS	1	0.895	0.955	16.216	0.012	0.012	0.000	0.000	0.000	0.000
94	A	912	GLN	0	-0.032	-0.019	18.813	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	913	ILE	0	0.036	0.022	12.567	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	914	HIS	0	-0.095	-0.047	11.130	-0.067	-0.067	0.000	0.000	0.000	0.000
97	A	915	SER	0	-0.062	-0.018	15.564	0.012	0.012	0.000	0.000	0.000	0.000
98	A	916	LYS	1	0.897	0.929	18.593	0.068	0.068	0.000	0.000	0.000	0.000
99	A	917	LYS	1	0.881	0.910	20.727	0.032	0.032	0.000	0.000	0.000	0.000
100	A	918	ASP	-1	-0.792	-0.861	20.460	-0.073	-0.073	0.000	0.000	0.000	0.000
101	A	919	LYS	1	0.873	0.926	21.932	0.059	0.059	0.000	0.000	0.000	0.000
102	A	920	LEU	0	0.036	0.029	17.483	0.011	0.011	0.000	0.000	0.000	0.000
103	A	921	SER	0	-0.055	-0.024	21.304	0.006	0.006	0.000	0.000	0.000	0.000
104	A	922	GLN	0	0.088	0.025	20.354	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	923	ILE	0	0.031	0.019	15.788	0.012	0.012	0.000	0.000	0.000	0.000
106	A	924	ASN	0	-0.028	-0.005	20.411	0.006	0.006	0.000	0.000	0.000	0.000
107	A	925	ILE	0	0.004	0.034	21.154	0.008	0.008	0.000	0.000	0.000	0.000
108	A	926	ASN	0	0.029	0.017	22.818	0.000	0.000	0.000	0.000	0.000	0.000
109	A	927	LEU	0	-0.004	-0.026	21.981	0.005	0.005	0.000	0.000	0.000	0.000
110	A	928	PHE	0	-0.016	-0.009	25.672	0.004	0.004	0.000	0.000	0.000	0.000
111	A	929	ASP	-1	-0.846	-0.885	28.554	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	930	TYR	0	-0.114	-0.108	25.240	0.003	0.003	0.000	0.000	0.000	0.000
113	A	931	GLU	-1	-0.896	-0.941	28.409	0.006	0.006	0.000	0.000	0.000	0.000
114	A	932	ILE	0	-0.055	-0.013	28.290	0.001	0.001	0.000	0.000	0.000	0.000
115	A	933	ASN	0	0.010	-0.011	31.862	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	934	GLY	0	-0.019	-0.020	35.626	0.003	0.003	0.000	0.000	0.000	0.000
117	A	935	ILE	0	-0.038	-0.017	32.326	0.001	0.001	0.000	0.000	0.000	0.000
118	A	936	ASN	0	0.082	0.051	34.055	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	937	GLU	-1	-0.816	-0.915	35.351	0.002	0.002	0.000	0.000	0.000	0.000
120	A	938	SER	0	-0.065	-0.036	36.430	0.001	0.001	0.000	0.000	0.000	0.000
121	A	939	ILE	0	0.002	-0.006	35.495	0.001	0.001	0.000	0.000	0.000	0.000
122	A	940	ILE	0	0.090	0.036	30.935	0.002	0.002	0.000	0.000	0.000	0.000
123	A	941	SER	0	-0.040	0.008	33.779	0.001	0.001	0.000	0.000	0.000	0.000
124	A	942	LYS	1	0.947	0.973	35.747	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	943	THR	0	-0.054	-0.031	32.381	0.001	0.001	0.000	0.000	0.000	0.000
126	A	944	LYS	1	0.927	0.950	33.111	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	945	LEU	0	-0.073	-0.015	34.913	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	946	PRO	0	-0.001	0.006	36.972	0.002	0.002	0.000	0.000	0.000	0.000
129	A	947	THR	0	0.025	0.022	38.660	0.001	0.001	0.000	0.000	0.000	0.000
130	A	948	LYS	1	0.850	0.909	32.673	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	949	VAL	0	-0.017	-0.003	38.800	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	950	PHE	0	-0.015	-0.020	39.818	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	951	GLU	-1	-0.833	-0.906	40.263	0.023	0.023	0.000	0.000	0.000	0.000
134	A	952	ARG	1	0.841	0.916	39.353	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	953	ALA	0	-0.052	-0.010	45.034	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	954	ASN	0	-0.002	-0.006	46.758	0.000	0.000	0.000	0.000	0.000	0.000
137	A	955	ILE	0	-0.039	-0.015	45.612	0.000	0.000	0.000	0.000	0.000	0.000
138	A	956	ARG	1	0.982	0.994	43.101	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	957	CYS	0	-0.034	-0.010	44.716	0.002	0.002	0.000	0.000	0.000	0.000
140	A	958	ILE	0	0.007	0.014	43.840	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	959	ASN	0	-0.009	-0.006	46.767	0.002	0.002	0.000	0.000	0.000	0.000
142	A	960	LEU	0	0.039	0.018	41.967	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	961	VAL	0	-0.032	-0.006	46.461	0.000	0.000	0.000	0.000	0.000	0.000
144	A	962	ASN	0	0.029	-0.021	45.209	0.000	0.000	0.000	0.000	0.000	0.000
145	A	963	ASP	-1	-0.914	-0.944	44.958	0.035	0.035	0.000	0.000	0.000	0.000
146	A	964	ILE	0	0.008	0.013	41.533	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	965	PRO	0	-0.007	-0.017	41.881	0.002	0.002	0.000	0.000	0.000	0.000
148	A	966	GLY	0	0.022	0.014	37.766	0.000	0.000	0.000	0.000	0.000	0.000
149	A	967	GLY	0	0.008	0.022	37.312	0.003	0.003	0.000	0.000	0.000	0.000
150	A	968	VAL	0	0.017	-0.026	39.115	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	969	ASP	-1	-0.883	-0.934	35.200	0.060	0.060	0.000	0.000	0.000	0.000
152	A	970	THR	0	0.013	0.019	32.971	0.001	0.001	0.000	0.000	0.000	0.000
153	A	971	ILE	0	-0.020	-0.011	35.004	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	972	GLY	0	0.031	0.005	37.931	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	973	SER	0	-0.011	0.006	32.504	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	974	VAL	0	0.012	0.002	33.449	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	975	LEU	0	-0.008	-0.017	34.989	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	976	LYS	1	0.913	0.971	35.760	-0.047	-0.047	0.000	0.000	0.000	0.000
159	A	977	ALA	0	0.035	0.036	32.492	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	978	HIS	0	-0.090	-0.061	34.223	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	979	GLY	0	0.019	-0.007	37.058	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	980	ILE	0	-0.092	-0.031	39.232	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	981	GLU	-1	-0.882	-0.938	40.031	0.030	0.030	0.000	0.000	0.000	0.000
164	A	982	LYS	1	0.920	0.950	41.561	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	983	ILE	0	-0.033	-0.021	40.049	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	984	ASN	0	-0.043	-0.027	43.300	0.003	0.003	0.000	0.000	0.000	0.000
167	A	985	VAL	0	0.028	0.017	43.074	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	986	LEU	0	0.000	0.005	46.215	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	987	ARG	1	0.891	0.938	49.016	-0.030	-0.030	0.000	0.000	0.000	0.000
170	A	988	SER	0	0.002	0.031	50.504	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	989	LYS	1	0.940	0.928	52.279	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	990	LYS	1	0.952	0.958	50.970	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	991	CYS	0	-0.100	-0.006	53.195	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	992	THR	0	0.071	0.023	55.231	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	993	PHE	0	0.021	-0.006	56.688	0.001	0.001	0.000	0.000	0.000	0.000
176	A	994	GLU	-1	-0.783	-0.880	57.150	0.022	0.022	0.000	0.000	0.000	0.000
177	A	995	ASP	-1	-0.798	-0.874	52.641	0.029	0.029	0.000	0.000	0.000	0.000
178	A	996	ILE	0	-0.102	-0.039	52.233	0.001	0.001	0.000	0.000	0.000	0.000
179	A	997	ILE	0	0.009	0.005	47.626	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	998	PRO	0	-0.018	-0.016	52.156	0.000	0.000	0.000	0.000	0.000	0.000
181	A	999	ASN	0	-0.053	-0.042	49.216	0.002	0.002	0.000	0.000	0.000	0.000
182	A	1000	ASP	-1	-0.953	-0.968	50.901	0.019	0.019	0.000	0.000	0.000	0.000
183	A	1001	VAL	0	-0.031	-0.023	48.267	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1002	NME	0	0.037	0.026	48.089	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	1008	ACE	0	-0.005	-0.014	57.356	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1009	ILE	0	0.032	0.017	52.041	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1010	PHE	0	-0.036	-0.017	52.788	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1011	LYS	1	0.988	1.035	53.615	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	1012	TYR	0	-0.048	-0.062	53.668	0.001	0.001	0.000	0.000	0.000	0.000
190	A	1013	VAL	0	0.059	0.027	48.695	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	1014	LEU	0	-0.054	-0.031	49.939	0.001	0.001	0.000	0.000	0.000	0.000
192	A	1015	ILE	0	0.028	0.019	44.078	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	1016	VAL	0	-0.051	-0.042	48.114	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1017	THR	0	0.057	0.028	47.127	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1018	LYS	1	1.002	1.009	49.325	-0.028	-0.028	0.000	0.000	0.000	0.000
196	A	1019	ALA	0	0.094	0.044	52.756	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1020	SER	0	-0.086	-0.062	55.627	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	1021	GLN	0	-0.011	-0.037	50.793	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1022	VAL	0	0.063	0.048	55.228	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1023	LYS	1	0.976	0.994	57.068	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	1024	LYS	1	0.930	0.980	56.972	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	1025	PHE	0	0.027	0.004	53.071	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1026	THR	0	-0.015	-0.009	58.087	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1027	LYS	1	0.878	0.937	60.529	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	1028	LEU	0	-0.026	-0.013	58.330	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1029	ILE	0	0.042	0.015	56.504	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1030	ASN	0	-0.046	-0.015	61.112	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1031	ASP	-1	-0.874	-0.933	64.381	0.016	0.016	0.000	0.000	0.000	0.000
209	A	1032	ARG	1	0.778	0.871	62.664	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	1033	ASP	-1	-0.775	-0.872	61.019	0.017	0.017	0.000	0.000	0.000	0.000
211	A	1034	LYS	1	0.968	0.998	63.412	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	1035	ASN	0	-0.045	-0.043	65.591	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1036	GLU	-1	-0.826	-0.908	60.085	0.016	0.016	0.000	0.000	0.000	0.000
214	A	1037	THR	0	-0.030	0.016	58.100	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1038	ILE	0	-0.046	-0.028	56.312	0.001	0.001	0.000	0.000	0.000	0.000
216	A	1039	LEU	0	0.011	0.020	50.594	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	1040	ILE	0	-0.021	-0.010	52.356	0.001	0.001	0.000	0.000	0.000	0.000
218	A	1041	VAL	0	0.021	0.013	47.743	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1042	GLU	-1	-0.843	-0.936	47.843	0.026	0.026	0.000	0.000	0.000	0.000
220	A	1043	TRP	0	0.102	0.027	37.865	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	1044	ASN	0	0.013	0.016	43.182	0.002	0.002	0.000	0.000	0.000	0.000
222	A	1045	TRP	0	0.067	0.043	44.400	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1046	CYS	0	-0.018	0.014	41.619	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	1047	VAL	0	-0.022	-0.006	38.828	0.000	0.000	0.000	0.000	0.000	0.000
225	A	1048	GLU	-1	-0.916	-0.967	40.099	0.024	0.024	0.000	0.000	0.000	0.000
226	A	1049	SER	0	0.008	-0.010	42.154	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	1050	ILE	0	-0.025	-0.009	36.031	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	1051	PHE	0	-0.010	-0.014	35.689	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1052	HIS	0	-0.028	-0.011	38.667	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	1053	LEU	0	-0.057	-0.014	35.520	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	1054	ASN	0	-0.038	-0.038	39.978	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	1055	VAL	0	0.018	0.020	43.728	0.001	0.001	0.000	0.000	0.000	0.000
233	A	1056	ASP	-1	-0.833	-0.912	46.286	0.013	0.013	0.000	0.000	0.000	0.000
234	A	1057	PHE	0	-0.031	-0.039	49.338	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1058	THR	0	-0.033	-0.006	52.197	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1059	SER	0	-0.008	0.018	50.449	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1060	LYS	1	0.898	0.950	53.036	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	1061	LYS	1	0.973	0.978	46.603	-0.020	-0.020	0.000	0.000	0.000	0.000
239	A	1062	ASN	0	-0.024	-0.013	47.895	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1063	VAL	0	0.041	0.041	50.453	0.001	0.001	0.000	0.000	0.000	0.000
241	A	1064	LEU	0	-0.044	-0.034	52.014	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	1065	TYR	0	-0.025	-0.030	54.994	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	1066	GLN	0	0.013	0.004	55.883	0.001	0.001	0.000	0.000	0.000	0.000
244	A	1067	LYS	1	0.855	0.948	57.788	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	1068	LYS	1	1.009	0.981	57.171	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	1069	ASN	0	0.010	0.004	60.813	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1070	NME	0	0.023	0.027	63.654	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:819:ACE )