FMO DATABASE

FMODB ID: 2JZ4R

Calculation Name: 4QMI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QMI

Chain ID: A

ChEMBL ID:

UniProt ID: Q14008

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2718224.747953
FMO2-HF: Nuclear repulsion	2628885.002695
FMO2-HF: Total energy	-89339.745258
FMO2-MP2: Total energy	-89599.436363

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:853:PRO)

Summations of interaction energy for fragment #1(A:853:PRO)

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.
-3.919	-0.926	0.317	-1.479	-1.831	-0.004

Interaction energy analysis for fragmet #1(A:853:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.019

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	855	THR	0	0.037	0.025	3.019	-3.433	-0.963	0.173	-1.308	-1.335	-0.004
4	A	856	GLU	-1	-0.811	-0.888	5.506	-0.226	-0.226	0.000	0.000	0.000	0.000
5	A	857	ILE	0	0.023	0.008	7.182	0.044	0.044	0.000	0.000	0.000	0.000
6	A	858	SER	0	-0.064	-0.055	10.855	0.110	0.110	0.000	0.000	0.000	0.000
7	A	859	ASP	-1	-0.877	-0.935	12.087	-0.467	-0.467	0.000	0.000	0.000	0.000
8	A	860	LYS	1	0.868	0.921	13.703	0.303	0.303	0.000	0.000	0.000	0.000
9	A	861	ILE	0	-0.091	-0.028	15.245	0.048	0.048	0.000	0.000	0.000	0.000
10	A	862	THR	0	0.032	0.006	17.736	0.014	0.014	0.000	0.000	0.000	0.000
11	A	863	SER	0	0.034	-0.002	20.419	0.015	0.015	0.000	0.000	0.000	0.000
12	A	864	GLU	-1	-0.838	-0.902	23.252	-0.136	-0.136	0.000	0.000	0.000	0.000
13	A	865	LEU	0	-0.009	0.020	19.403	0.016	0.016	0.000	0.000	0.000	0.000
14	A	866	VAL	0	0.019	-0.008	21.504	0.013	0.013	0.000	0.000	0.000	0.000
15	A	867	SER	0	-0.015	-0.006	24.027	0.013	0.013	0.000	0.000	0.000	0.000
16	A	868	LYS	1	0.763	0.878	24.127	0.130	0.130	0.000	0.000	0.000	0.000
17	A	869	ILE	0	0.003	0.001	22.234	0.011	0.011	0.000	0.000	0.000	0.000
18	A	870	GLY	0	-0.001	-0.005	26.783	0.008	0.008	0.000	0.000	0.000	0.000
19	A	871	ASP	-1	-0.831	-0.896	29.618	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	872	LYS	1	0.978	0.976	32.306	0.049	0.049	0.000	0.000	0.000	0.000
21	A	873	ASN	0	-0.027	-0.014	35.106	0.007	0.007	0.000	0.000	0.000	0.000
22	A	874	TRP	0	0.060	0.015	33.524	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	875	LYS	1	0.926	0.960	32.518	0.035	0.035	0.000	0.000	0.000	0.000
24	A	876	ILE	0	0.019	0.033	30.209	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	877	ARG	1	0.783	0.868	28.946	0.046	0.046	0.000	0.000	0.000	0.000
26	A	878	LYS	1	0.793	0.875	27.748	0.042	0.042	0.000	0.000	0.000	0.000
27	A	879	GLU	-1	-0.880	-0.932	26.528	-0.092	-0.092	0.000	0.000	0.000	0.000
28	A	880	GLY	0	0.045	0.015	24.563	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	881	LEU	0	-0.022	-0.023	23.058	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	882	ASP	-1	-0.803	-0.881	22.904	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	883	GLU	-1	-0.784	-0.879	19.964	-0.168	-0.168	0.000	0.000	0.000	0.000
32	A	884	VAL	0	0.006	0.003	18.233	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	885	ALA	0	0.001	-0.002	17.950	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	886	GLY	0	0.001	0.008	18.527	0.009	0.009	0.000	0.000	0.000	0.000
35	A	887	ILE	0	-0.006	-0.008	13.870	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	888	ILE	0	-0.020	-0.014	13.486	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	889	ASN	0	-0.069	-0.034	13.455	0.028	0.028	0.000	0.000	0.000	0.000
38	A	890	ASP	-1	-0.974	-0.977	13.092	-0.190	-0.190	0.000	0.000	0.000	0.000
39	A	891	ALA	0	0.041	0.021	9.552	0.000	0.000	0.000	0.000	0.000	0.000
40	A	892	LYS	1	0.942	0.997	8.664	-0.285	-0.285	0.000	0.000	0.000	0.000
41	A	893	PHE	0	-0.086	-0.068	6.986	0.185	0.185	0.000	0.000	0.000	0.000
42	A	894	ILE	0	0.009	0.001	7.286	-0.383	-0.383	0.000	0.000	0.000	0.000
43	A	895	GLN	0	-0.011	-0.018	2.749	0.180	0.703	0.144	-0.171	-0.496	0.000
44	A	896	PRO	0	-0.016	-0.040	7.152	0.101	0.101	0.000	0.000	0.000	0.000
45	A	897	ASN	0	-0.048	-0.021	9.848	0.123	0.123	0.000	0.000	0.000	0.000
46	A	898	ILE	0	0.033	0.012	11.277	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	899	GLY	0	0.074	0.031	14.034	0.028	0.028	0.000	0.000	0.000	0.000
48	A	900	GLU	-1	-0.848	-0.918	16.813	-0.116	-0.116	0.000	0.000	0.000	0.000
49	A	901	LEU	0	0.003	0.016	16.573	0.021	0.021	0.000	0.000	0.000	0.000
50	A	902	PRO	0	0.000	-0.011	17.963	0.020	0.020	0.000	0.000	0.000	0.000
51	A	903	THR	0	-0.018	-0.026	20.839	0.018	0.018	0.000	0.000	0.000	0.000
52	A	904	ALA	0	0.002	0.003	22.581	0.011	0.011	0.000	0.000	0.000	0.000
53	A	905	LEU	0	0.003	-0.008	19.953	0.012	0.012	0.000	0.000	0.000	0.000
54	A	906	LYS	1	0.870	0.925	24.142	0.077	0.077	0.000	0.000	0.000	0.000
55	A	907	GLY	0	-0.020	0.006	26.488	0.008	0.008	0.000	0.000	0.000	0.000
56	A	908	ARG	1	0.776	0.879	26.337	0.067	0.067	0.000	0.000	0.000	0.000
57	A	909	LEU	0	0.024	0.005	26.069	0.006	0.006	0.000	0.000	0.000	0.000
58	A	910	ASN	0	-0.029	-0.023	29.393	0.008	0.008	0.000	0.000	0.000	0.000
59	A	911	ASP	-1	-0.737	-0.820	31.567	-0.046	-0.046	0.000	0.000	0.000	0.000
60	A	912	SER	0	0.021	0.002	33.568	0.003	0.003	0.000	0.000	0.000	0.000
61	A	913	ASN	0	-0.049	-0.016	34.408	0.003	0.003	0.000	0.000	0.000	0.000
62	A	914	LYS	1	0.922	0.943	33.666	0.019	0.019	0.000	0.000	0.000	0.000
63	A	915	ILE	0	0.021	0.009	32.781	0.001	0.001	0.000	0.000	0.000	0.000
64	A	916	LEU	0	0.028	0.016	29.550	0.000	0.000	0.000	0.000	0.000	0.000
65	A	917	VAL	0	-0.021	0.031	28.518	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	918	GLN	0	0.036	0.013	28.382	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	919	GLN	0	-0.042	-0.023	24.879	0.007	0.007	0.000	0.000	0.000	0.000
68	A	920	THR	0	0.004	-0.017	24.416	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	921	LEU	0	-0.017	-0.011	23.566	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	922	ASN	0	0.009	-0.003	23.520	0.007	0.007	0.000	0.000	0.000	0.000
71	A	923	ILE	0	0.020	0.018	19.291	0.004	0.004	0.000	0.000	0.000	0.000
72	A	924	LEU	0	0.008	0.001	18.999	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	925	GLN	0	-0.028	-0.004	19.372	0.010	0.010	0.000	0.000	0.000	0.000
74	A	926	GLN	0	-0.045	-0.029	16.870	0.011	0.011	0.000	0.000	0.000	0.000
75	A	927	LEU	0	0.003	-0.001	14.638	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	928	ALA	0	0.001	0.014	14.299	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	929	VAL	0	0.017	0.008	13.732	0.022	0.022	0.000	0.000	0.000	0.000
78	A	930	ALA	0	0.029	0.018	11.274	0.052	0.052	0.000	0.000	0.000	0.000
79	A	931	MET	0	-0.033	0.034	9.596	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	932	GLY	0	0.002	0.014	10.171	0.044	0.044	0.000	0.000	0.000	0.000
81	A	933	PRO	0	0.051	0.000	11.510	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	934	ASN	0	-0.024	-0.010	9.208	0.022	0.022	0.000	0.000	0.000	0.000
83	A	935	ILE	0	0.052	0.026	12.927	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	936	LYS	1	0.905	0.950	13.398	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	937	GLN	0	-0.030	-0.022	12.771	0.016	0.016	0.000	0.000	0.000	0.000
86	A	938	HIS	0	0.000	0.004	14.300	0.009	0.009	0.000	0.000	0.000	0.000
87	A	939	VAL	0	-0.004	0.009	19.036	0.002	0.002	0.000	0.000	0.000	0.000
88	A	940	LYS	1	0.823	0.909	21.922	0.009	0.009	0.000	0.000	0.000	0.000
89	A	941	ASN	0	0.008	0.015	20.803	0.006	0.006	0.000	0.000	0.000	0.000
90	A	942	LEU	0	-0.023	-0.012	19.566	0.000	0.000	0.000	0.000	0.000	0.000
91	A	943	GLY	0	0.039	0.018	22.749	0.004	0.004	0.000	0.000	0.000	0.000
92	A	944	ILE	0	0.047	0.016	23.774	0.006	0.006	0.000	0.000	0.000	0.000
93	A	945	PRO	0	0.003	-0.004	25.993	0.004	0.004	0.000	0.000	0.000	0.000
94	A	946	ILE	0	-0.003	0.020	23.124	0.002	0.002	0.000	0.000	0.000	0.000
95	A	947	ILE	0	0.007	0.005	27.808	0.004	0.004	0.000	0.000	0.000	0.000
96	A	948	THR	0	-0.052	-0.032	30.642	0.002	0.002	0.000	0.000	0.000	0.000
97	A	949	VAL	0	-0.009	0.001	29.847	0.001	0.001	0.000	0.000	0.000	0.000
98	A	950	LEU	0	0.003	-0.007	31.175	0.003	0.003	0.000	0.000	0.000	0.000
99	A	951	GLY	0	0.004	-0.001	34.172	0.002	0.002	0.000	0.000	0.000	0.000
100	A	952	ASP	-1	-0.822	-0.894	35.625	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	953	SER	0	0.026	0.006	37.625	0.002	0.002	0.000	0.000	0.000	0.000
102	A	954	LYS	1	0.878	0.944	37.446	0.010	0.010	0.000	0.000	0.000	0.000
103	A	955	ASN	0	0.085	0.031	37.048	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	956	ASN	0	0.002	-0.006	34.975	0.002	0.002	0.000	0.000	0.000	0.000
105	A	957	VAL	0	-0.021	-0.005	32.559	0.001	0.001	0.000	0.000	0.000	0.000
106	A	958	ARG	1	0.820	0.905	32.114	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	959	ALA	0	0.003	0.008	32.132	0.002	0.002	0.000	0.000	0.000	0.000
108	A	960	ALA	0	0.028	0.015	28.687	0.004	0.004	0.000	0.000	0.000	0.000
109	A	961	ALA	0	0.012	0.026	27.619	0.000	0.000	0.000	0.000	0.000	0.000
110	A	962	LEU	0	0.043	0.011	27.779	0.001	0.001	0.000	0.000	0.000	0.000
111	A	963	ALA	0	0.006	0.006	26.347	0.005	0.005	0.000	0.000	0.000	0.000
112	A	964	THR	0	-0.027	-0.028	22.904	0.004	0.004	0.000	0.000	0.000	0.000
113	A	965	VAL	0	0.016	0.001	23.036	0.001	0.001	0.000	0.000	0.000	0.000
114	A	966	ASN	0	0.007	0.019	24.077	0.008	0.008	0.000	0.000	0.000	0.000
115	A	967	ALA	0	0.076	0.042	20.279	0.007	0.007	0.000	0.000	0.000	0.000
116	A	968	TRP	0	-0.044	-0.039	19.222	0.004	0.004	0.000	0.000	0.000	0.000
117	A	969	ALA	0	0.006	0.008	19.623	0.009	0.009	0.000	0.000	0.000	0.000
118	A	970	GLU	-1	-0.973	-0.992	19.709	0.095	0.095	0.000	0.000	0.000	0.000
119	A	971	GLN	0	-0.053	-0.020	14.455	0.043	0.043	0.000	0.000	0.000	0.000
120	A	972	THR	0	-0.049	-0.048	16.812	0.005	0.005	0.000	0.000	0.000	0.000
121	A	973	GLY	0	-0.022	0.008	18.951	0.000	0.000	0.000	0.000	0.000	0.000
122	A	974	MET	0	0.039	0.009	22.039	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	975	LYS	1	0.956	0.987	24.460	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	976	GLU	-1	-0.862	-0.939	22.328	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	977	TRP	0	-0.027	-0.019	22.492	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	978	LEU	0	-0.062	-0.036	27.254	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	979	GLU	-1	-0.936	-0.956	28.137	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	980	GLY	0	0.081	0.042	30.239	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	981	GLU	-1	-0.937	-0.985	32.442	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	982	ASP	-1	-0.850	-0.899	29.185	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	983	LEU	0	0.012	-0.002	30.272	0.000	0.000	0.000	0.000	0.000	0.000
132	A	984	SER	0	-0.045	-0.050	33.129	0.001	0.001	0.000	0.000	0.000	0.000
133	A	985	GLU	-1	-0.744	-0.867	35.664	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	986	GLU	-1	-0.813	-0.886	32.683	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	987	LEU	0	-0.025	-0.017	36.089	0.000	0.000	0.000	0.000	0.000	0.000
136	A	988	LYS	1	0.799	0.877	38.416	0.011	0.011	0.000	0.000	0.000	0.000
137	A	989	LYS	1	0.778	0.890	35.322	0.016	0.016	0.000	0.000	0.000	0.000
138	A	990	GLU	-1	-0.828	-0.892	41.511	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	991	ASN	0	-0.070	-0.044	40.039	0.001	0.001	0.000	0.000	0.000	0.000
140	A	992	PRO	0	0.047	0.018	41.697	0.001	0.001	0.000	0.000	0.000	0.000
141	A	993	PHE	0	0.011	-0.007	39.614	0.002	0.002	0.000	0.000	0.000	0.000
142	A	994	LEU	0	0.037	0.022	35.176	0.002	0.002	0.000	0.000	0.000	0.000
143	A	995	ARG	1	0.773	0.862	37.312	0.003	0.003	0.000	0.000	0.000	0.000
144	A	996	GLN	0	-0.003	0.001	39.104	0.003	0.003	0.000	0.000	0.000	0.000
145	A	997	GLU	-1	-0.804	-0.887	34.957	0.015	0.015	0.000	0.000	0.000	0.000
146	A	998	LEU	0	-0.007	0.006	32.777	0.003	0.003	0.000	0.000	0.000	0.000
147	A	999	LEU	0	-0.007	-0.016	34.962	0.002	0.002	0.000	0.000	0.000	0.000
148	A	1000	GLY	0	-0.010	0.005	36.528	0.002	0.002	0.000	0.000	0.000	0.000
149	A	1001	TRP	0	-0.005	-0.013	26.137	0.001	0.001	0.000	0.000	0.000	0.000
150	A	1002	LEU	0	0.001	-0.007	32.366	0.003	0.003	0.000	0.000	0.000	0.000
151	A	1003	ALA	0	-0.012	-0.015	34.311	0.003	0.003	0.000	0.000	0.000	0.000
152	A	1004	GLU	-1	-0.873	-0.915	29.661	0.048	0.048	0.000	0.000	0.000	0.000
153	A	1005	LYS	1	0.837	0.899	26.608	-0.048	-0.048	0.000	0.000	0.000	0.000
154	A	1006	LEU	0	0.011	0.018	30.875	0.003	0.003	0.000	0.000	0.000	0.000
155	A	1007	PRO	0	-0.009	-0.001	33.325	0.001	0.001	0.000	0.000	0.000	0.000
156	A	1008	THR	0	-0.069	-0.045	28.351	0.005	0.005	0.000	0.000	0.000	0.000
157	A	1009	LEU	0	-0.043	-0.011	27.998	0.006	0.006	0.000	0.000	0.000	0.000
158	A	1010	ARG	1	0.975	0.980	20.350	-0.114	-0.114	0.000	0.000	0.000	0.000
159	A	1011	SER	0	-0.032	-0.029	26.514	0.001	0.001	0.000	0.000	0.000	0.000
160	A	1012	THR	0	0.023	0.024	28.646	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	1013	PRO	0	0.000	0.014	31.232	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	1014	THR	0	-0.022	-0.043	31.899	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	1015	ASP	-1	-0.788	-0.869	32.855	0.003	0.003	0.000	0.000	0.000	0.000
164	A	1016	LEU	0	0.017	0.017	34.878	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	1017	ILE	0	-0.023	-0.027	36.338	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	1018	LEU	0	-0.011	-0.004	36.121	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	1019	CYS	0	0.001	0.007	36.321	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	1020	VAL	0	-0.023	0.012	39.099	0.000	0.000	0.000	0.000	0.000	0.000
169	A	1021	PRO	0	-0.031	-0.023	42.368	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1022	HIS	0	0.074	0.053	39.552	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1023	LEU	0	0.027	0.029	41.045	0.000	0.000	0.000	0.000	0.000	0.000
172	A	1024	TYR	0	-0.017	-0.056	43.041	0.001	0.001	0.000	0.000	0.000	0.000
173	A	1025	SER	0	-0.018	-0.009	45.528	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1026	CYS	0	-0.050	-0.023	42.873	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1027	LEU	0	-0.006	-0.008	45.471	0.001	0.001	0.000	0.000	0.000	0.000
176	A	1028	GLU	-1	-0.810	-0.855	48.160	0.004	0.004	0.000	0.000	0.000	0.000
177	A	1029	ASP	-1	-0.789	-0.868	45.872	0.001	0.001	0.000	0.000	0.000	0.000
178	A	1030	ARG	1	0.986	0.995	48.779	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1031	ASN	0	-0.038	-0.036	45.302	0.001	0.001	0.000	0.000	0.000	0.000
180	A	1032	GLY	0	0.021	0.003	47.852	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1033	ASP	-1	-0.829	-0.904	44.075	0.011	0.011	0.000	0.000	0.000	0.000
182	A	1034	VAL	0	-0.062	-0.017	42.732	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1035	ARG	1	0.862	0.938	44.233	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	1036	LYS	1	0.847	0.911	44.596	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	1037	LYS	1	0.875	0.914	37.865	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	1038	ALA	0	0.002	0.008	41.360	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1039	GLN	0	-0.029	-0.035	43.241	0.001	0.001	0.000	0.000	0.000	0.000
188	A	1040	ASP	-1	-0.839	-0.898	41.390	0.023	0.023	0.000	0.000	0.000	0.000
189	A	1041	ALA	0	0.007	0.003	39.326	0.002	0.002	0.000	0.000	0.000	0.000
190	A	1042	LEU	0	-0.021	0.001	40.495	0.001	0.001	0.000	0.000	0.000	0.000
191	A	1043	PRO	0	0.038	0.001	42.602	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1044	PHE	0	0.020	0.010	37.351	0.001	0.001	0.000	0.000	0.000	0.000
193	A	1045	PHE	0	0.027	-0.002	38.092	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1046	MET	0	-0.019	-0.005	39.835	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1047	MET	0	-0.047	-0.009	35.934	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1048	HIS	0	-0.023	-0.013	33.261	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1049	LEU	0	-0.083	-0.040	38.157	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	1050	GLY	0	0.030	0.017	41.166	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	1051	TYR	0	0.002	-0.041	44.331	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	1052	GLU	-1	-0.853	-0.938	47.563	0.012	0.012	0.000	0.000	0.000	0.000
201	A	1053	LYS	1	0.904	0.970	41.994	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	1054	MET	0	0.019	0.022	43.393	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	1055	ALA	0	0.079	0.052	46.607	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1056	LYS	1	0.955	0.989	48.981	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	1057	ALA	0	-0.025	-0.010	46.241	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1058	THR	0	-0.007	-0.013	48.290	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	1059	GLY	0	-0.007	-0.002	51.132	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1060	LYS	1	0.939	0.969	45.431	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	1061	LEU	0	-0.006	0.025	49.535	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	1062	LYS	1	0.907	0.935	53.241	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	1063	PRO	0	0.041	0.005	56.564	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1064	THR	0	0.057	0.020	57.747	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1065	SER	0	-0.019	-0.036	53.153	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1066	LYS	1	0.782	0.886	54.068	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	1067	ASP	-1	-0.894	-0.937	55.118	0.008	0.008	0.000	0.000	0.000	0.000
216	A	1068	GLN	0	0.004	-0.011	53.982	0.001	0.001	0.000	0.000	0.000	0.000
217	A	1069	VAL	0	-0.007	-0.008	49.389	0.001	0.001	0.000	0.000	0.000	0.000
218	A	1070	LEU	0	0.012	0.010	51.456	0.001	0.001	0.000	0.000	0.000	0.000
219	A	1071	ALA	0	0.014	0.018	53.463	0.001	0.001	0.000	0.000	0.000	0.000
220	A	1072	MET	0	-0.020	-0.006	49.981	0.001	0.001	0.000	0.000	0.000	0.000
221	A	1073	LEU	0	0.009	0.004	47.054	0.001	0.001	0.000	0.000	0.000	0.000
222	A	1074	GLU	-1	-0.791	-0.896	50.088	0.015	0.015	0.000	0.000	0.000	0.000
223	A	1075	LYS	1	0.829	0.913	51.059	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	1076	ALA	0	0.041	0.021	46.106	0.001	0.001	0.000	0.000	0.000	0.000
225	A	1077	LYS	1	0.848	0.911	47.112	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	1078	VAL	0	-0.028	0.000	49.252	0.001	0.001	0.000	0.000	0.000	0.000
227	A	1079	ASN	0	-0.028	-0.005	44.882	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1080	MET	0	-0.087	-0.023	42.884	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:853:PRO)