FMO DATABASE

FMODB ID: 728YK

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	OptHSide
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	-2708568.650337
FMO2-HF: Nuclear repulsion	2619229.095187
FMO2-HF: Total energy	-89339.55515
FMO2-MP2: Total energy	-89599.279434

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.
-4.072	-0.85	0.618	-1.587	-2.252	-0.002

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 : -0.044 / q_NPA : -0.023

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	0.053	0.024	3.140	-3.449	-0.893	0.113	-1.297	-1.371	-0.001
4	A	856	GLU	-1	-0.811	-0.881	5.385	-0.210	-0.102	-0.001	-0.005	-0.103	0.000
5	A	857	ILE	0	0.035	0.010	7.239	0.051	0.051	0.000	0.000	0.000	0.000
6	A	858	SER	0	-0.052	-0.052	10.793	0.081	0.081	0.000	0.000	0.000	0.000
7	A	859	ASP	-1	-0.910	-0.954	12.143	-0.366	-0.366	0.000	0.000	0.000	0.000
8	A	860	LYS	1	0.945	0.971	13.030	0.250	0.250	0.000	0.000	0.000	0.000
9	A	861	ILE	0	-0.082	-0.026	15.270	0.041	0.041	0.000	0.000	0.000	0.000
10	A	862	THR	0	0.043	0.028	17.603	0.011	0.011	0.000	0.000	0.000	0.000
11	A	863	SER	0	0.052	0.006	20.262	0.012	0.012	0.000	0.000	0.000	0.000
12	A	864	GLU	-1	-0.919	-0.956	23.717	-0.087	-0.087	0.000	0.000	0.000	0.000
13	A	865	LEU	0	0.019	0.020	19.258	0.011	0.011	0.000	0.000	0.000	0.000
14	A	866	VAL	0	0.018	-0.008	21.649	0.011	0.011	0.000	0.000	0.000	0.000
15	A	867	SER	0	-0.022	-0.010	24.172	0.010	0.010	0.000	0.000	0.000	0.000
16	A	868	LYS	1	0.779	0.901	24.522	0.086	0.086	0.000	0.000	0.000	0.000
17	A	869	ILE	0	0.014	0.004	22.538	0.009	0.009	0.000	0.000	0.000	0.000
18	A	870	GLY	0	-0.025	-0.017	27.099	0.006	0.006	0.000	0.000	0.000	0.000
19	A	871	ASP	-1	-0.807	-0.886	29.888	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	872	LYS	1	0.976	0.972	32.412	0.033	0.033	0.000	0.000	0.000	0.000
21	A	873	ASN	0	-0.044	-0.022	35.138	0.006	0.006	0.000	0.000	0.000	0.000
22	A	874	TRP	0	0.058	0.012	33.797	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	875	LYS	1	0.929	0.958	32.628	0.019	0.019	0.000	0.000	0.000	0.000
24	A	876	ILE	0	0.031	0.032	30.248	0.000	0.000	0.000	0.000	0.000	0.000
25	A	877	ARG	1	0.783	0.878	29.120	0.029	0.029	0.000	0.000	0.000	0.000
26	A	878	LYS	1	0.788	0.870	27.841	0.019	0.019	0.000	0.000	0.000	0.000
27	A	879	GLU	-1	-0.882	-0.925	26.825	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	880	GLY	0	0.048	0.019	24.663	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	881	LEU	0	-0.022	-0.027	23.139	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	882	ASP	-1	-0.806	-0.892	22.964	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	883	GLU	-1	-0.875	-0.929	20.147	-0.105	-0.105	0.000	0.000	0.000	0.000
32	A	884	VAL	0	0.006	-0.002	18.272	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	885	ALA	0	-0.002	0.003	17.917	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	886	GLY	0	0.004	0.005	18.136	0.009	0.009	0.000	0.000	0.000	0.000
35	A	887	ILE	0	-0.001	-0.002	13.850	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	888	ILE	0	-0.011	-0.007	13.404	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	889	ASN	0	-0.073	-0.041	13.205	0.022	0.022	0.000	0.000	0.000	0.000
38	A	890	ASP	-1	-0.976	-0.973	12.805	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	891	ALA	0	0.025	0.020	9.108	0.015	0.015	0.000	0.000	0.000	0.000
40	A	892	LYS	1	0.925	0.989	8.757	-0.225	-0.225	0.000	0.000	0.000	0.000
41	A	893	PHE	0	-0.069	-0.062	6.598	0.087	0.087	0.000	0.000	0.000	0.000
42	A	894	ILE	0	0.017	-0.004	7.313	-0.301	-0.301	0.000	0.000	0.000	0.000
43	A	895	GLN	0	-0.032	-0.026	2.529	-0.134	0.424	0.506	-0.285	-0.778	-0.001
44	A	896	PRO	0	0.012	-0.023	7.044	0.052	0.052	0.000	0.000	0.000	0.000
45	A	897	ASN	0	-0.036	-0.017	9.969	0.084	0.084	0.000	0.000	0.000	0.000
46	A	898	ILE	0	0.021	0.009	11.792	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	899	GLY	0	0.078	0.030	14.169	0.021	0.021	0.000	0.000	0.000	0.000
48	A	900	GLU	-1	-0.864	-0.931	16.781	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	901	LEU	0	-0.003	0.008	16.850	0.017	0.017	0.000	0.000	0.000	0.000
50	A	902	PRO	0	-0.001	-0.007	18.057	0.017	0.017	0.000	0.000	0.000	0.000
51	A	903	THR	0	-0.013	-0.022	20.874	0.015	0.015	0.000	0.000	0.000	0.000
52	A	904	ALA	0	0.005	0.005	22.926	0.008	0.008	0.000	0.000	0.000	0.000
53	A	905	LEU	0	0.002	-0.009	20.059	0.009	0.009	0.000	0.000	0.000	0.000
54	A	906	LYS	1	0.908	0.953	24.249	0.052	0.052	0.000	0.000	0.000	0.000
55	A	907	GLY	0	-0.027	0.001	26.397	0.006	0.006	0.000	0.000	0.000	0.000
56	A	908	ARG	1	0.809	0.900	26.723	0.043	0.043	0.000	0.000	0.000	0.000
57	A	909	LEU	0	0.006	-0.001	26.199	0.005	0.005	0.000	0.000	0.000	0.000
58	A	910	ASN	0	-0.039	-0.020	29.695	0.006	0.006	0.000	0.000	0.000	0.000
59	A	911	ASP	-1	-0.748	-0.823	31.671	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	912	SER	0	0.016	0.004	33.643	0.002	0.002	0.000	0.000	0.000	0.000
61	A	913	ASN	0	-0.066	-0.027	34.738	0.002	0.002	0.000	0.000	0.000	0.000
62	A	914	LYS	1	0.967	0.950	34.030	0.008	0.008	0.000	0.000	0.000	0.000
63	A	915	ILE	0	0.022	0.006	32.810	0.001	0.001	0.000	0.000	0.000	0.000
64	A	916	LEU	0	0.010	0.013	29.955	0.001	0.001	0.000	0.000	0.000	0.000
65	A	917	VAL	0	-0.004	0.032	28.857	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	918	GLN	0	0.012	-0.008	28.566	0.000	0.000	0.000	0.000	0.000	0.000
67	A	919	GLN	0	-0.033	-0.018	25.059	0.004	0.004	0.000	0.000	0.000	0.000
68	A	920	THR	0	0.005	-0.014	24.601	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	921	LEU	0	-0.015	-0.011	23.686	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	922	ASN	0	-0.005	-0.006	23.617	0.006	0.006	0.000	0.000	0.000	0.000
71	A	923	ILE	0	0.023	0.023	19.338	0.004	0.004	0.000	0.000	0.000	0.000
72	A	924	LEU	0	0.010	-0.003	19.068	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	925	GLN	0	-0.019	-0.008	19.280	0.009	0.009	0.000	0.000	0.000	0.000
74	A	926	GLN	0	-0.037	-0.023	16.779	0.006	0.006	0.000	0.000	0.000	0.000
75	A	927	LEU	0	-0.002	0.000	14.652	0.001	0.001	0.000	0.000	0.000	0.000
76	A	928	ALA	0	0.001	0.016	14.167	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	929	VAL	0	0.018	0.008	13.802	0.018	0.018	0.000	0.000	0.000	0.000
78	A	930	ALA	0	0.017	0.016	11.328	0.039	0.039	0.000	0.000	0.000	0.000
79	A	931	MET	0	-0.051	0.017	9.661	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	932	GLY	0	0.002	0.013	10.220	0.040	0.040	0.000	0.000	0.000	0.000
81	A	933	PRO	0	0.076	0.011	11.536	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	934	ASN	0	-0.050	-0.023	8.606	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	935	ILE	0	0.040	0.020	12.428	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	936	LYS	1	0.950	0.971	13.745	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	937	GLN	0	-0.046	-0.025	12.691	0.011	0.011	0.000	0.000	0.000	0.000
86	A	938	HIS	0	-0.010	-0.004	14.135	0.005	0.005	0.000	0.000	0.000	0.000
87	A	939	VAL	0	0.001	0.009	18.777	0.000	0.000	0.000	0.000	0.000	0.000
88	A	940	LYS	1	0.828	0.913	21.558	0.003	0.003	0.000	0.000	0.000	0.000
89	A	941	ASN	0	0.011	0.017	21.226	0.004	0.004	0.000	0.000	0.000	0.000
90	A	942	LEU	0	-0.029	-0.025	19.375	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	943	GLY	0	0.035	0.019	22.726	0.003	0.003	0.000	0.000	0.000	0.000
92	A	944	ILE	0	0.061	0.018	23.702	0.004	0.004	0.000	0.000	0.000	0.000
93	A	945	PRO	0	0.000	-0.002	25.853	0.002	0.002	0.000	0.000	0.000	0.000
94	A	946	ILE	0	0.006	0.017	23.047	0.001	0.001	0.000	0.000	0.000	0.000
95	A	947	ILE	0	0.002	0.008	27.721	0.003	0.003	0.000	0.000	0.000	0.000
96	A	948	THR	0	-0.042	-0.021	30.422	0.001	0.001	0.000	0.000	0.000	0.000
97	A	949	VAL	0	-0.001	-0.002	29.806	0.001	0.001	0.000	0.000	0.000	0.000
98	A	950	LEU	0	-0.005	-0.003	31.380	0.002	0.002	0.000	0.000	0.000	0.000
99	A	951	GLY	0	-0.009	-0.007	34.100	0.001	0.001	0.000	0.000	0.000	0.000
100	A	952	ASP	-1	-0.821	-0.895	35.339	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	953	SER	0	0.022	-0.004	37.366	0.001	0.001	0.000	0.000	0.000	0.000
102	A	954	LYS	1	0.878	0.946	37.555	0.002	0.002	0.000	0.000	0.000	0.000
103	A	955	ASN	0	0.083	0.027	37.338	0.000	0.000	0.000	0.000	0.000	0.000
104	A	956	ASN	0	0.021	0.007	35.021	0.001	0.001	0.000	0.000	0.000	0.000
105	A	957	VAL	0	-0.019	-0.005	32.633	0.001	0.001	0.000	0.000	0.000	0.000
106	A	958	ARG	1	0.845	0.934	32.398	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	959	ALA	0	-0.006	0.000	32.677	0.001	0.001	0.000	0.000	0.000	0.000
108	A	960	ALA	0	0.015	0.011	28.860	0.003	0.003	0.000	0.000	0.000	0.000
109	A	961	ALA	0	0.021	0.027	27.916	0.001	0.001	0.000	0.000	0.000	0.000
110	A	962	LEU	0	0.045	0.017	28.110	0.001	0.001	0.000	0.000	0.000	0.000
111	A	963	ALA	0	0.004	0.000	26.631	0.003	0.003	0.000	0.000	0.000	0.000
112	A	964	THR	0	-0.004	-0.012	23.091	0.004	0.004	0.000	0.000	0.000	0.000
113	A	965	VAL	0	0.000	-0.001	23.415	0.001	0.001	0.000	0.000	0.000	0.000
114	A	966	ASN	0	0.033	0.014	24.262	0.006	0.006	0.000	0.000	0.000	0.000
115	A	967	ALA	0	0.049	0.038	20.509	0.007	0.007	0.000	0.000	0.000	0.000
116	A	968	TRP	0	-0.024	-0.036	19.446	0.006	0.006	0.000	0.000	0.000	0.000
117	A	969	ALA	0	-0.006	0.004	19.868	0.007	0.007	0.000	0.000	0.000	0.000
118	A	970	GLU	-1	-0.978	-0.979	19.523	0.088	0.088	0.000	0.000	0.000	0.000
119	A	971	GLN	0	-0.068	-0.030	14.655	0.031	0.031	0.000	0.000	0.000	0.000
120	A	972	THR	0	-0.046	-0.037	17.112	0.004	0.004	0.000	0.000	0.000	0.000
121	A	973	GLY	0	-0.034	0.002	19.311	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	974	MET	0	0.033	-0.001	22.439	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	975	LYS	1	0.950	0.977	24.235	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	976	GLU	-1	-0.851	-0.939	22.133	0.000	0.000	0.000	0.000	0.000	0.000
125	A	977	TRP	0	-0.048	-0.031	22.440	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	978	LEU	0	-0.042	-0.030	26.880	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	979	GLU	-1	-0.940	-0.938	27.691	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	980	GLY	0	0.059	0.037	29.736	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	981	GLU	-1	-0.920	-0.981	32.086	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	982	ASP	-1	-0.863	-0.913	29.311	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	983	LEU	0	0.019	0.004	30.305	0.000	0.000	0.000	0.000	0.000	0.000
132	A	984	SER	0	-0.036	-0.035	32.798	0.000	0.000	0.000	0.000	0.000	0.000
133	A	985	GLU	-1	-0.750	-0.869	35.346	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	986	GLU	-1	-0.806	-0.889	32.635	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	987	LEU	0	-0.043	-0.026	36.007	0.000	0.000	0.000	0.000	0.000	0.000
136	A	988	LYS	1	0.801	0.887	38.292	0.006	0.006	0.000	0.000	0.000	0.000
137	A	989	LYS	1	0.787	0.890	35.292	0.008	0.008	0.000	0.000	0.000	0.000
138	A	990	GLU	-1	-0.858	-0.914	41.197	0.002	0.002	0.000	0.000	0.000	0.000
139	A	991	ASN	0	-0.055	-0.026	39.902	0.001	0.001	0.000	0.000	0.000	0.000
140	A	992	PRO	0	0.043	0.011	41.563	0.001	0.001	0.000	0.000	0.000	0.000
141	A	993	PHE	0	0.001	-0.015	39.594	0.001	0.001	0.000	0.000	0.000	0.000
142	A	994	LEU	0	0.040	0.022	34.980	0.001	0.001	0.000	0.000	0.000	0.000
143	A	995	ARG	1	0.793	0.880	37.381	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	996	GLN	0	-0.001	0.008	39.326	0.003	0.003	0.000	0.000	0.000	0.000
145	A	997	GLU	-1	-0.836	-0.915	34.857	0.017	0.017	0.000	0.000	0.000	0.000
146	A	998	LEU	0	-0.007	0.003	32.928	0.003	0.003	0.000	0.000	0.000	0.000
147	A	999	LEU	0	-0.011	-0.021	35.334	0.002	0.002	0.000	0.000	0.000	0.000
148	A	1000	GLY	0	-0.025	-0.008	36.826	0.002	0.002	0.000	0.000	0.000	0.000
149	A	1001	TRP	0	-0.022	-0.015	26.492	0.000	0.000	0.000	0.000	0.000	0.000
150	A	1002	LEU	0	0.007	-0.010	32.632	0.003	0.003	0.000	0.000	0.000	0.000
151	A	1003	ALA	0	-0.015	-0.006	34.471	0.002	0.002	0.000	0.000	0.000	0.000
152	A	1004	GLU	-1	-0.874	-0.914	29.843	0.042	0.042	0.000	0.000	0.000	0.000
153	A	1005	LYS	1	0.853	0.903	26.841	-0.043	-0.043	0.000	0.000	0.000	0.000
154	A	1006	LEU	0	0.001	0.010	30.974	0.002	0.002	0.000	0.000	0.000	0.000
155	A	1007	PRO	0	-0.007	0.002	33.475	0.000	0.000	0.000	0.000	0.000	0.000
156	A	1008	THR	0	-0.065	-0.035	28.641	0.004	0.004	0.000	0.000	0.000	0.000
157	A	1009	LEU	0	-0.049	-0.012	28.203	0.004	0.004	0.000	0.000	0.000	0.000
158	A	1010	ARG	1	0.991	0.982	20.528	-0.087	-0.087	0.000	0.000	0.000	0.000
159	A	1011	SER	0	-0.040	-0.019	26.561	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1012	THR	0	0.032	0.019	28.727	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	1013	PRO	0	-0.002	0.009	31.345	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	1014	THR	0	-0.038	-0.052	31.800	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1015	ASP	-1	-0.798	-0.874	32.591	0.005	0.005	0.000	0.000	0.000	0.000
164	A	1016	LEU	0	0.032	0.025	35.056	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	1017	ILE	0	-0.031	-0.034	36.393	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	1018	LEU	0	0.002	0.004	35.666	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	1019	CYS	0	0.004	0.006	36.171	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	1020	VAL	0	-0.028	0.001	39.034	0.000	0.000	0.000	0.000	0.000	0.000
169	A	1021	PRO	0	-0.040	-0.019	42.170	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1022	HIS	0	0.077	0.036	39.637	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1023	LEU	0	0.021	0.027	41.418	0.000	0.000	0.000	0.000	0.000	0.000
172	A	1024	TYR	0	-0.013	-0.056	43.198	0.001	0.001	0.000	0.000	0.000	0.000
173	A	1025	SER	0	-0.004	-0.001	45.499	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1026	CYS	0	-0.038	-0.010	43.099	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1027	LEU	0	-0.006	-0.009	45.733	0.001	0.001	0.000	0.000	0.000	0.000
176	A	1028	GLU	-1	-0.837	-0.883	48.229	0.005	0.005	0.000	0.000	0.000	0.000
177	A	1029	ASP	-1	-0.794	-0.869	46.073	0.004	0.004	0.000	0.000	0.000	0.000
178	A	1030	ARG	1	0.982	0.991	49.032	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	1031	ASN	0	-0.051	-0.045	45.785	0.001	0.001	0.000	0.000	0.000	0.000
180	A	1032	GLY	0	0.028	0.005	48.099	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1033	ASP	-1	-0.831	-0.910	44.219	0.012	0.012	0.000	0.000	0.000	0.000
182	A	1034	VAL	0	-0.064	-0.029	42.879	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1035	ARG	1	0.848	0.932	44.652	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	1036	LYS	1	0.839	0.915	44.851	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	1037	LYS	1	0.934	0.952	38.030	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	1038	ALA	0	0.006	0.014	41.844	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1039	GLN	0	-0.036	-0.036	43.683	0.001	0.001	0.000	0.000	0.000	0.000
188	A	1040	ASP	-1	-0.843	-0.905	41.551	0.020	0.020	0.000	0.000	0.000	0.000
189	A	1041	ALA	0	0.009	0.004	39.577	0.001	0.001	0.000	0.000	0.000	0.000
190	A	1042	LEU	0	-0.008	0.000	40.806	0.001	0.001	0.000	0.000	0.000	0.000
191	A	1043	PRO	0	0.051	0.015	42.763	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1044	PHE	0	0.009	0.008	37.484	0.001	0.001	0.000	0.000	0.000	0.000
193	A	1045	PHE	0	0.013	-0.004	38.293	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1046	MET	0	-0.025	-0.010	40.117	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1047	MET	0	-0.039	0.003	36.313	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1048	HIS	0	-0.039	-0.022	33.783	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	1049	LEU	0	-0.068	-0.036	38.782	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	1050	GLY	0	0.034	0.016	41.544	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	1051	TYR	0	-0.009	-0.062	44.590	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	1052	GLU	-1	-0.854	-0.934	47.947	0.009	0.009	0.000	0.000	0.000	0.000
201	A	1053	LYS	1	0.916	0.973	42.301	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	1054	MET	0	0.017	0.015	43.616	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	1055	ALA	0	0.087	0.063	46.762	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1056	LYS	1	0.962	0.990	48.831	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	1057	ALA	0	-0.053	-0.026	46.306	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1058	THR	0	0.006	-0.002	48.337	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	1059	GLY	0	-0.003	-0.006	51.209	0.000	0.000	0.000	0.000	0.000	0.000
208	A	1060	LYS	1	0.933	0.967	45.405	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	1061	LEU	0	-0.002	0.025	49.541	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1062	LYS	1	0.938	0.953	53.197	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	1063	PRO	0	0.040	0.000	56.530	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1064	THR	0	0.066	0.025	58.087	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1065	SER	0	-0.023	-0.033	53.346	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1066	LYS	1	0.782	0.889	54.073	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	1067	ASP	-1	-0.915	-0.948	55.128	0.007	0.007	0.000	0.000	0.000	0.000
216	A	1068	GLN	0	-0.029	-0.010	53.983	0.001	0.001	0.000	0.000	0.000	0.000
217	A	1069	VAL	0	0.007	-0.005	49.608	0.001	0.001	0.000	0.000	0.000	0.000
218	A	1070	LEU	0	0.035	0.016	51.787	0.001	0.001	0.000	0.000	0.000	0.000
219	A	1071	ALA	0	0.033	0.033	53.725	0.001	0.001	0.000	0.000	0.000	0.000
220	A	1072	MET	0	-0.028	-0.024	50.108	0.001	0.001	0.000	0.000	0.000	0.000
221	A	1073	LEU	0	-0.011	-0.007	47.450	0.001	0.001	0.000	0.000	0.000	0.000
222	A	1074	GLU	-1	-0.804	-0.880	50.328	0.012	0.012	0.000	0.000	0.000	0.000
223	A	1075	LYS	1	0.858	0.924	51.528	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	1076	ALA	0	0.022	0.017	46.529	0.001	0.001	0.000	0.000	0.000	0.000
225	A	1077	LYS	1	0.861	0.923	47.354	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	1078	VAL	0	-0.024	0.001	49.515	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1079	ASN	0	-0.061	-0.027	45.213	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1080	MET	0	-0.051	0.003	42.935	0.001	0.001	0.000	0.000	0.000	0.000

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