FMO DATABASE

FMODB ID: R9M88

Calculation Name: 1WER-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WER

Chain ID: A

ChEMBL ID:

UniProt ID: P20936

Base Structure: X-ray

Registration Date: 2023-06-22

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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4839026.054345
FMO2-HF: Nuclear repulsion	4707898.411205
FMO2-HF: Total energy	-131127.64314
FMO2-MP2: Total energy	-131504.615685

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:718:MET)

Summations of interaction energy for fragment #1(A:718:MET)

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.
-15.292	-5.648	16.836	-7.468	-19.015	-0.009

Interaction energy analysis for fragmet #1(A:718:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.004

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	720	GLU	-1	-0.749	-0.881	3.688	-2.993	-1.269	0.011	-0.824	-0.911	0.003
4	A	721	GLU	-1	-0.905	-0.959	6.073	-1.327	-1.327	0.000	0.000	0.000	0.000
5	A	722	GLU	-1	-0.903	-0.932	2.294	1.061	2.381	1.515	-0.653	-2.182	-0.003
6	A	723	TYR	0	-0.010	-0.013	2.160	-10.404	-7.053	7.251	-3.558	-7.043	0.003
7	A	724	SER	0	-0.029	-0.030	5.153	0.282	0.335	-0.001	-0.001	-0.051	0.000
8	A	725	GLU	-1	-0.840	-0.920	6.379	0.008	0.008	0.000	0.000	0.000	0.000
9	A	726	PHE	0	-0.047	-0.040	7.090	0.092	0.092	0.000	0.000	0.000	0.000
10	A	727	LYS	1	0.839	0.907	8.952	1.085	1.085	0.000	0.000	0.000	0.000
11	A	728	GLU	-1	-0.898	-0.946	10.796	-0.314	-0.314	0.000	0.000	0.000	0.000
12	A	729	LEU	0	-0.078	-0.033	12.446	0.069	0.069	0.000	0.000	0.000	0.000
13	A	730	ILE	0	-0.064	-0.038	10.905	0.037	0.037	0.000	0.000	0.000	0.000
14	A	731	LEU	0	-0.007	0.002	14.724	0.020	0.020	0.000	0.000	0.000	0.000
15	A	732	GLN	0	-0.032	-0.008	16.986	0.039	0.039	0.000	0.000	0.000	0.000
16	A	733	LYS	1	0.936	0.941	19.292	0.105	0.105	0.000	0.000	0.000	0.000
17	A	734	GLU	-1	-0.871	-0.922	22.123	-0.093	-0.093	0.000	0.000	0.000	0.000
18	A	735	LEU	0	-0.011	0.002	20.112	0.012	0.012	0.000	0.000	0.000	0.000
19	A	736	HIS	0	0.040	0.011	20.154	0.006	0.006	0.000	0.000	0.000	0.000
20	A	737	VAL	0	0.037	0.017	14.089	0.019	0.019	0.000	0.000	0.000	0.000
21	A	738	VAL	0	0.038	0.019	17.450	0.007	0.007	0.000	0.000	0.000	0.000
22	A	739	TYR	0	0.038	0.007	19.055	0.012	0.012	0.000	0.000	0.000	0.000
23	A	740	ALA	0	0.012	0.019	18.423	0.012	0.012	0.000	0.000	0.000	0.000
24	A	741	LEU	0	0.031	-0.001	14.108	0.016	0.016	0.000	0.000	0.000	0.000
25	A	742	SER	0	-0.073	-0.048	18.271	0.007	0.007	0.000	0.000	0.000	0.000
26	A	743	HIS	0	-0.019	0.002	21.566	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	744	VAL	0	-0.009	-0.011	17.649	0.006	0.006	0.000	0.000	0.000	0.000
28	A	745	CYS	0	-0.108	-0.027	18.179	0.008	0.008	0.000	0.000	0.000	0.000
29	A	746	GLY	0	0.081	0.042	20.786	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	747	GLN	0	-0.006	-0.024	24.438	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	748	ASP	-1	-0.937	-0.959	20.200	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	749	ARG	1	0.921	0.966	20.582	0.058	0.058	0.000	0.000	0.000	0.000
33	A	750	THR	0	0.021	0.004	21.959	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	751	LEU	0	0.042	0.032	15.556	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	752	LEU	0	0.049	0.026	16.461	-0.046	-0.046	0.000	0.000	0.000	0.000
36	A	753	ALA	0	0.010	-0.003	18.082	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	754	SER	0	-0.045	-0.033	17.726	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	755	ILE	0	-0.010	0.007	12.566	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	756	LEU	0	0.003	0.003	15.117	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	757	LEU	0	0.014	0.006	17.162	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	758	ARG	1	0.839	0.887	13.612	0.570	0.570	0.000	0.000	0.000	0.000
42	A	759	ILE	0	-0.005	0.005	11.899	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	760	PHE	0	0.034	-0.010	14.846	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	761	LEU	0	-0.038	-0.009	18.364	0.024	0.024	0.000	0.000	0.000	0.000
45	A	762	HIS	1	0.771	0.881	13.314	0.921	0.921	0.000	0.000	0.000	0.000
46	A	763	GLU	-1	-0.773	-0.861	14.464	-0.752	-0.752	0.000	0.000	0.000	0.000
47	A	764	LYS	1	0.778	0.886	18.306	0.346	0.346	0.000	0.000	0.000	0.000
48	A	765	LEU	0	0.036	0.022	19.055	0.038	0.038	0.000	0.000	0.000	0.000
49	A	766	GLU	-1	-0.794	-0.882	22.275	-0.238	-0.238	0.000	0.000	0.000	0.000
50	A	767	SER	0	0.020	-0.013	23.276	0.026	0.026	0.000	0.000	0.000	0.000
51	A	768	LEU	0	0.000	0.017	21.618	0.020	0.020	0.000	0.000	0.000	0.000
52	A	769	LEU	0	-0.007	0.016	20.389	0.023	0.023	0.000	0.000	0.000	0.000
53	A	770	LEU	0	0.005	-0.005	23.543	0.022	0.022	0.000	0.000	0.000	0.000
54	A	771	CYS	0	-0.017	-0.011	26.754	0.015	0.015	0.000	0.000	0.000	0.000
55	A	772	THR	0	-0.024	-0.016	25.668	0.019	0.019	0.000	0.000	0.000	0.000
56	A	773	LEU	0	-0.029	-0.018	23.149	0.015	0.015	0.000	0.000	0.000	0.000
57	A	774	ASN	0	0.012	-0.025	27.553	0.014	0.014	0.000	0.000	0.000	0.000
58	A	775	ASP	-1	-0.850	-0.895	30.950	-0.073	-0.073	0.000	0.000	0.000	0.000
59	A	776	ARG	1	0.879	0.954	26.345	0.072	0.072	0.000	0.000	0.000	0.000
60	A	777	GLU	-1	-0.822	-0.904	29.831	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	778	ILE	0	-0.031	-0.015	32.704	0.007	0.007	0.000	0.000	0.000	0.000
62	A	779	SER	0	-0.079	-0.048	33.603	0.008	0.008	0.000	0.000	0.000	0.000
63	A	780	MET	0	-0.021	-0.010	30.440	0.008	0.008	0.000	0.000	0.000	0.000
64	A	781	GLU	-1	-0.804	-0.877	35.700	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	782	ASP	-1	-0.944	-0.971	38.384	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	783	GLU	-1	-0.808	-0.877	41.587	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	784	ALA	0	0.020	0.009	42.340	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	785	THR	0	-0.131	-0.101	43.060	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	786	THR	0	-0.038	-0.024	40.516	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	787	LEU	0	0.029	0.032	36.914	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	788	PHE	0	-0.001	-0.011	32.242	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	789	ARG	1	0.847	0.926	35.880	0.052	0.052	0.000	0.000	0.000	0.000
73	A	790	ALA	0	0.001	0.013	34.068	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	791	THR	0	0.002	-0.005	29.356	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	792	THR	0	-0.019	-0.030	28.763	0.003	0.003	0.000	0.000	0.000	0.000
76	A	793	LEU	0	0.033	0.015	21.421	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	794	ALA	0	0.064	0.040	25.617	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	795	SER	0	0.044	0.018	27.766	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	796	THR	0	-0.027	-0.016	24.791	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	797	LEU	0	-0.035	-0.017	21.388	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	798	MET	0	0.026	0.042	25.256	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	799	GLU	-1	-0.834	-0.898	28.467	-0.127	-0.127	0.000	0.000	0.000	0.000
83	A	800	GLN	0	-0.051	-0.032	21.410	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	801	TYR	0	0.019	-0.027	24.405	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	802	MET	0	0.000	0.026	25.954	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	803	LYS	1	0.853	0.938	22.690	0.261	0.261	0.000	0.000	0.000	0.000
87	A	804	ALA	0	-0.066	-0.039	24.070	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	805	THR	0	-0.016	-0.005	25.962	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	806	ALA	0	0.021	0.010	28.417	0.008	0.008	0.000	0.000	0.000	0.000
90	A	807	THR	0	0.025	0.009	29.971	0.014	0.014	0.000	0.000	0.000	0.000
91	A	808	GLN	0	0.018	0.009	32.535	0.005	0.005	0.000	0.000	0.000	0.000
92	A	809	PHE	0	0.053	0.040	35.015	0.009	0.009	0.000	0.000	0.000	0.000
93	A	810	VAL	0	0.030	0.015	34.621	0.009	0.009	0.000	0.000	0.000	0.000
94	A	811	HIS	0	-0.070	-0.058	34.708	0.010	0.010	0.000	0.000	0.000	0.000
95	A	812	HIS	0	-0.025	-0.025	38.334	0.009	0.009	0.000	0.000	0.000	0.000
96	A	813	ALA	0	-0.010	0.010	40.235	0.006	0.006	0.000	0.000	0.000	0.000
97	A	814	LEU	0	-0.017	-0.020	39.103	0.006	0.006	0.000	0.000	0.000	0.000
98	A	815	LYS	1	0.912	0.969	38.024	0.129	0.129	0.000	0.000	0.000	0.000
99	A	816	ASP	-1	-0.809	-0.891	41.971	-0.092	-0.092	0.000	0.000	0.000	0.000
100	A	817	SER	0	-0.018	-0.019	45.644	0.003	0.003	0.000	0.000	0.000	0.000
101	A	818	ILE	0	-0.001	-0.005	41.282	0.004	0.004	0.000	0.000	0.000	0.000
102	A	819	LEU	0	-0.005	-0.003	42.420	0.002	0.002	0.000	0.000	0.000	0.000
103	A	820	LYS	1	0.922	0.949	45.802	0.074	0.074	0.000	0.000	0.000	0.000
104	A	821	ILE	0	-0.043	-0.020	47.206	0.004	0.004	0.000	0.000	0.000	0.000
105	A	822	MET	0	-0.082	-0.049	44.304	0.003	0.003	0.000	0.000	0.000	0.000
106	A	823	GLU	-1	-0.934	-0.950	47.712	-0.074	-0.074	0.000	0.000	0.000	0.000
107	A	824	SER	0	-0.059	-0.003	50.669	0.004	0.004	0.000	0.000	0.000	0.000
108	A	825	LYS	1	0.929	0.949	53.260	0.048	0.048	0.000	0.000	0.000	0.000
109	A	826	GLN	0	-0.077	-0.035	56.037	0.003	0.003	0.000	0.000	0.000	0.000
110	A	827	SER	0	0.006	-0.005	55.547	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	828	CYS	0	-0.008	0.016	53.662	0.000	0.000	0.000	0.000	0.000	0.000
112	A	829	GLU	-1	-0.705	-0.791	55.347	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	830	LEU	0	0.066	0.029	56.079	0.001	0.001	0.000	0.000	0.000	0.000
114	A	831	SER	0	-0.062	-0.065	56.666	0.002	0.002	0.000	0.000	0.000	0.000
115	A	832	PRO	0	0.061	0.025	59.158	0.000	0.000	0.000	0.000	0.000	0.000
116	A	833	SER	0	-0.011	-0.005	60.527	0.000	0.000	0.000	0.000	0.000	0.000
117	A	834	LYS	1	0.855	0.922	54.045	0.041	0.041	0.000	0.000	0.000	0.000
118	A	835	LEU	0	-0.033	-0.002	59.436	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	836	GLU	-1	-0.912	-0.965	59.883	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	837	LYS	1	0.853	0.940	62.230	0.034	0.034	0.000	0.000	0.000	0.000
121	A	838	ASN	0	-0.052	-0.025	65.094	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	839	GLU	-1	-0.732	-0.840	59.984	-0.043	-0.043	0.000	0.000	0.000	0.000
123	A	840	ASP	-1	-0.768	-0.864	64.422	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	841	VAL	0	0.035	0.017	61.835	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	842	ASN	0	-0.040	-0.026	62.179	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	843	THR	0	-0.009	-0.023	62.517	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	844	ASN	0	-0.075	-0.060	58.838	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	845	LEU	0	-0.044	-0.017	58.338	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	846	THR	0	-0.017	-0.011	58.952	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	847	HIS	0	0.007	-0.012	54.697	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	848	LEU	0	0.025	0.008	52.246	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	849	LEU	0	0.005	-0.003	54.405	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	850	ASN	0	-0.014	-0.002	55.899	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	851	ILE	0	-0.002	-0.002	50.557	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	852	LEU	0	-0.043	-0.022	50.081	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	853	SER	0	-0.033	-0.017	51.320	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	854	GLU	-1	-0.794	-0.880	50.145	-0.076	-0.076	0.000	0.000	0.000	0.000
138	A	855	LEU	0	0.003	-0.001	44.936	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	856	VAL	0	-0.019	-0.016	47.290	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	857	GLU	-1	-0.909	-0.938	48.187	-0.070	-0.070	0.000	0.000	0.000	0.000
141	A	858	LYS	1	0.858	0.911	45.711	0.082	0.082	0.000	0.000	0.000	0.000
142	A	859	ILE	0	-0.017	-0.008	42.714	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	860	PHE	0	-0.036	-0.035	43.794	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	861	MET	0	0.009	-0.003	45.477	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	862	ALA	0	0.010	0.017	41.057	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	863	SER	0	-0.024	-0.021	40.701	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	864	GLU	-1	-0.855	-0.923	40.016	-0.114	-0.114	0.000	0.000	0.000	0.000
148	A	865	ILE	0	-0.073	-0.020	37.011	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	866	LEU	0	-0.055	-0.013	34.926	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	867	PRO	0	0.037	0.017	31.227	0.002	0.002	0.000	0.000	0.000	0.000
151	A	868	PRO	0	0.061	0.015	32.933	0.003	0.003	0.000	0.000	0.000	0.000
152	A	869	THR	0	0.040	0.017	27.962	0.013	0.013	0.000	0.000	0.000	0.000
153	A	870	LEU	0	0.010	0.017	30.769	0.005	0.005	0.000	0.000	0.000	0.000
154	A	871	ARG	1	0.843	0.907	32.055	0.125	0.125	0.000	0.000	0.000	0.000
155	A	872	TYR	0	0.027	0.021	30.714	0.004	0.004	0.000	0.000	0.000	0.000
156	A	873	ILE	0	-0.005	-0.012	28.288	0.009	0.009	0.000	0.000	0.000	0.000
157	A	874	TYR	0	-0.025	-0.043	32.701	0.009	0.009	0.000	0.000	0.000	0.000
158	A	875	GLY	0	0.098	0.053	35.978	0.009	0.009	0.000	0.000	0.000	0.000
159	A	876	CYS	0	-0.101	-0.050	33.612	0.008	0.008	0.000	0.000	0.000	0.000
160	A	877	LEU	0	-0.001	0.006	33.877	0.008	0.008	0.000	0.000	0.000	0.000
161	A	878	GLN	0	-0.065	-0.032	36.488	0.007	0.007	0.000	0.000	0.000	0.000
162	A	879	LYS	1	0.918	0.952	38.026	0.091	0.091	0.000	0.000	0.000	0.000
163	A	880	SER	0	0.014	-0.018	35.211	0.004	0.004	0.000	0.000	0.000	0.000
164	A	881	VAL	0	-0.034	-0.025	38.015	0.006	0.006	0.000	0.000	0.000	0.000
165	A	882	GLN	0	-0.013	-0.001	40.747	0.002	0.002	0.000	0.000	0.000	0.000
166	A	883	HIS	0	-0.014	0.004	38.844	0.004	0.004	0.000	0.000	0.000	0.000
167	A	884	LYS	1	0.810	0.911	38.894	0.049	0.049	0.000	0.000	0.000	0.000
168	A	885	TRP	0	-0.012	-0.019	40.006	0.003	0.003	0.000	0.000	0.000	0.000
169	A	886	PRO	0	0.038	0.023	45.253	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	887	THR	0	-0.030	-0.013	47.446	0.000	0.000	0.000	0.000	0.000	0.000
171	A	888	ASN	0	-0.011	-0.001	47.244	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	889	THR	0	0.017	0.001	47.859	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	890	THR	0	-0.001	-0.006	48.012	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	891	MET	0	0.014	0.030	42.331	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	892	ARG	1	0.842	0.923	42.872	0.073	0.073	0.000	0.000	0.000	0.000
176	A	893	THR	0	0.050	0.029	42.965	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	894	ARG	1	0.924	0.930	43.237	0.050	0.050	0.000	0.000	0.000	0.000
178	A	895	VAL	0	-0.002	0.000	37.802	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	896	VAL	0	0.029	0.025	38.458	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	897	SER	0	-0.015	-0.027	38.890	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	898	GLY	0	-0.022	-0.011	39.010	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	899	PHE	0	-0.006	-0.007	32.201	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	900	VAL	0	0.052	0.021	35.911	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	901	PHE	0	0.022	-0.003	37.601	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	902	LEU	0	-0.021	-0.008	38.123	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	903	ARG	1	0.790	0.870	33.007	0.098	0.098	0.000	0.000	0.000	0.000
187	A	904	LEU	0	0.000	0.010	32.783	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	905	ILE	0	0.005	0.004	35.504	0.001	0.001	0.000	0.000	0.000	0.000
189	A	906	CYS	0	-0.060	-0.034	38.852	0.002	0.002	0.000	0.000	0.000	0.000
190	A	907	PRO	0	0.014	0.004	35.647	0.003	0.003	0.000	0.000	0.000	0.000
191	A	908	ALA	0	0.004	0.013	36.296	0.001	0.001	0.000	0.000	0.000	0.000
192	A	909	ILE	0	-0.009	-0.003	37.613	0.001	0.001	0.000	0.000	0.000	0.000
193	A	910	LEU	0	-0.021	-0.013	39.796	0.004	0.004	0.000	0.000	0.000	0.000
194	A	911	ASN	0	-0.018	-0.018	35.006	0.004	0.004	0.000	0.000	0.000	0.000
195	A	912	PRO	0	0.063	0.034	36.753	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	913	ARG	1	0.893	0.937	35.055	0.095	0.095	0.000	0.000	0.000	0.000
197	A	914	MET	0	-0.022	0.001	28.598	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	915	PHE	0	0.009	0.012	31.232	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	916	ASN	0	-0.047	-0.029	30.634	0.000	0.000	0.000	0.000	0.000	0.000
200	A	917	ILE	0	-0.043	-0.006	34.511	0.001	0.001	0.000	0.000	0.000	0.000
201	A	918	ILE	0	-0.006	-0.008	37.869	0.004	0.004	0.000	0.000	0.000	0.000
202	A	919	SER	0	0.047	0.022	37.419	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	920	ASP	-1	-0.922	-0.950	38.682	-0.092	-0.092	0.000	0.000	0.000	0.000
204	A	921	SER	0	-0.048	-0.037	41.300	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	922	PRO	0	0.050	0.025	42.131	0.002	0.002	0.000	0.000	0.000	0.000
206	A	923	SER	0	0.043	0.034	45.311	0.003	0.003	0.000	0.000	0.000	0.000
207	A	924	PRO	0	0.058	0.009	48.631	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	925	ILE	0	0.029	0.017	50.540	0.000	0.000	0.000	0.000	0.000	0.000
209	A	926	ALA	0	0.039	0.028	47.742	0.000	0.000	0.000	0.000	0.000	0.000
210	A	927	ALA	0	0.019	0.006	46.340	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	928	ARG	1	0.796	0.867	47.312	0.047	0.047	0.000	0.000	0.000	0.000
212	A	929	THR	0	0.018	-0.002	49.827	0.001	0.001	0.000	0.000	0.000	0.000
213	A	930	LEU	0	0.002	0.009	43.121	0.000	0.000	0.000	0.000	0.000	0.000
214	A	931	ILE	0	-0.023	-0.008	45.505	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	932	LEU	0	-0.035	-0.018	47.010	0.001	0.001	0.000	0.000	0.000	0.000
216	A	933	VAL	0	0.029	0.024	46.711	0.001	0.001	0.000	0.000	0.000	0.000
217	A	934	ALA	0	0.039	0.020	43.695	0.000	0.000	0.000	0.000	0.000	0.000
218	A	935	LYS	1	0.823	0.893	45.540	0.049	0.049	0.000	0.000	0.000	0.000
219	A	936	SER	0	-0.026	-0.029	47.852	0.002	0.002	0.000	0.000	0.000	0.000
220	A	937	VAL	0	-0.012	-0.002	44.658	0.001	0.001	0.000	0.000	0.000	0.000
221	A	938	GLN	0	0.039	0.015	42.428	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	939	ASN	0	-0.020	-0.020	45.812	0.000	0.000	0.000	0.000	0.000	0.000
223	A	940	LEU	0	-0.012	-0.002	49.089	0.002	0.002	0.000	0.000	0.000	0.000
224	A	941	ALA	0	0.036	0.019	44.681	0.001	0.001	0.000	0.000	0.000	0.000
225	A	942	ASN	0	-0.053	-0.007	43.977	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	943	LEU	0	0.001	0.009	47.368	0.003	0.003	0.000	0.000	0.000	0.000
227	A	944	VAL	0	-0.031	-0.012	50.001	0.003	0.003	0.000	0.000	0.000	0.000
228	A	945	GLU	-1	-0.807	-0.887	52.718	-0.042	-0.042	0.000	0.000	0.000	0.000
229	A	946	PHE	0	0.003	-0.006	51.255	0.000	0.000	0.000	0.000	0.000	0.000
230	A	947	GLY	0	0.055	0.033	55.558	0.001	0.001	0.000	0.000	0.000	0.000
231	A	948	ALA	0	0.099	0.042	57.934	0.000	0.000	0.000	0.000	0.000	0.000
232	A	949	LYS	1	0.921	0.960	51.310	0.038	0.038	0.000	0.000	0.000	0.000
233	A	950	GLU	-1	-0.903	-0.936	51.658	-0.045	-0.045	0.000	0.000	0.000	0.000
234	A	951	PRO	0	0.050	0.030	56.518	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	952	TYR	0	-0.004	-0.013	53.844	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	953	MET	0	-0.032	-0.007	52.624	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	954	GLU	-1	-0.812	-0.918	56.712	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	955	GLY	0	-0.034	-0.011	59.510	0.000	0.000	0.000	0.000	0.000	0.000
239	A	956	VAL	0	0.018	-0.004	53.802	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	957	ASN	0	0.011	0.006	56.693	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	958	PRO	0	0.012	0.006	58.173	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	959	PHE	0	0.055	0.042	51.430	0.000	0.000	0.000	0.000	0.000	0.000
243	A	960	ILE	0	0.024	0.017	52.647	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	961	LYS	1	0.794	0.875	54.908	0.038	0.038	0.000	0.000	0.000	0.000
245	A	962	SER	0	-0.052	-0.035	57.381	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	963	ASN	0	0.004	-0.005	52.801	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	964	LYS	1	0.888	0.945	52.415	0.045	0.045	0.000	0.000	0.000	0.000
248	A	965	HIS	0	0.030	0.013	52.003	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	966	ARG	1	0.884	0.935	51.550	0.063	0.063	0.000	0.000	0.000	0.000
250	A	967	MET	0	-0.030	0.020	45.184	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	968	ILE	0	-0.003	-0.007	47.364	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	969	MET	0	-0.002	0.003	47.886	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	970	PHE	0	0.017	0.019	41.539	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	971	LEU	0	-0.053	-0.034	42.535	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	972	ASP	-1	-0.902	-0.939	43.023	-0.077	-0.077	0.000	0.000	0.000	0.000
256	A	973	GLU	-1	-0.854	-0.935	43.834	-0.082	-0.082	0.000	0.000	0.000	0.000
257	A	974	LEU	0	-0.037	-0.007	38.918	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	975	GLY	0	0.005	-0.003	38.647	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	976	ASN	0	-0.067	-0.016	39.530	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	977	VAL	0	-0.005	-0.003	35.815	0.000	0.000	0.000	0.000	0.000	0.000
261	A	978	PRO	0	-0.017	-0.012	37.313	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	979	GLU	-1	-0.898	-0.954	35.887	-0.110	-0.110	0.000	0.000	0.000	0.000
263	A	980	LEU	0	-0.018	-0.013	27.985	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	981	PRO	0	0.005	0.009	31.457	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	982	ASP	-1	-0.813	-0.889	25.920	-0.273	-0.273	0.000	0.000	0.000	0.000
266	A	983	THR	0	-0.025	-0.016	27.115	-0.021	-0.021	0.000	0.000	0.000	0.000
267	A	984	THR	0	-0.004	-0.019	24.481	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	985	GLU	-1	-0.975	-0.983	24.964	-0.292	-0.292	0.000	0.000	0.000	0.000
269	A	986	HIS	0	0.014	0.005	18.634	-0.038	-0.038	0.000	0.000	0.000	0.000
270	A	987	SER	0	-0.006	-0.002	18.718	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	988	ARG	1	0.816	0.887	14.676	0.618	0.618	0.000	0.000	0.000	0.000
272	A	989	THR	0	0.034	0.020	12.939	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	990	ASP	-1	-0.823	-0.885	7.149	-3.127	-3.127	0.000	0.000	0.000	0.000
274	A	991	LEU	0	-0.027	-0.008	9.152	0.155	0.155	0.000	0.000	0.000	0.000
275	A	992	SER	0	-0.002	-0.013	3.799	-0.245	-0.127	-0.001	-0.034	-0.084	0.000
276	A	993	ARG	1	0.975	0.993	5.210	1.444	1.444	0.000	0.000	0.000	0.000
277	A	994	ASP	-1	-0.765	-0.872	6.651	-0.349	-0.349	0.000	0.000	0.000	0.000
278	A	995	LEU	0	-0.028	-0.010	6.801	0.294	0.294	0.000	0.000	0.000	0.000
279	A	996	ALA	0	0.029	0.010	4.303	0.183	0.303	-0.001	-0.010	-0.109	0.000
280	A	997	ALA	0	0.016	0.016	6.392	0.337	0.337	0.000	0.000	0.000	0.000
281	A	998	LEU	0	-0.018	-0.017	9.823	0.156	0.156	0.000	0.000	0.000	0.000
282	A	999	HIS	0	-0.008	-0.008	4.934	-0.047	-0.047	0.000	0.000	0.000	0.000
283	A	1000	GLU	-1	-0.868	-0.940	7.816	0.166	0.166	0.000	0.000	0.000	0.000
284	A	1001	ILE	0	-0.035	-0.005	9.453	0.060	0.060	0.000	0.000	0.000	0.000
285	A	1002	CYS	0	-0.059	-0.034	10.219	0.020	0.020	0.000	0.000	0.000	0.000
286	A	1003	VAL	0	0.012	0.000	8.041	0.037	0.037	0.000	0.000	0.000	0.000
287	A	1004	ALA	0	-0.051	-0.022	11.252	0.022	0.022	0.000	0.000	0.000	0.000
288	A	1005	HIS	1	0.868	0.952	14.238	-0.048	-0.048	0.000	0.000	0.000	0.000
289	A	1006	SER	0	0.023	0.019	13.426	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	1007	ASP	-1	-0.898	-0.967	15.170	0.178	0.178	0.000	0.000	0.000	0.000
291	A	1008	GLU	-1	-0.823	-0.928	18.822	0.040	0.040	0.000	0.000	0.000	0.000
292	A	1009	LEU	0	-0.015	-0.011	14.688	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	1010	ARG	1	0.941	0.981	15.334	-0.281	-0.281	0.000	0.000	0.000	0.000
294	A	1011	THR	0	-0.026	-0.003	18.904	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	1012	LEU	0	-0.017	-0.009	20.628	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	1013	SER	0	-0.092	-0.048	18.794	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	1014	ASN	0	-0.039	-0.025	20.917	0.006	0.006	0.000	0.000	0.000	0.000
298	A	1015	GLU	-1	-0.774	-0.848	23.981	0.030	0.030	0.000	0.000	0.000	0.000
299	A	1016	ARG	1	0.805	0.880	25.324	-0.027	-0.027	0.000	0.000	0.000	0.000
300	A	1017	GLY	0	0.034	0.006	27.461	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	1018	ALA	0	-0.020	-0.015	25.829	0.005	0.005	0.000	0.000	0.000	0.000
302	A	1019	GLN	0	0.029	0.010	22.301	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	1020	GLN	0	0.051	0.041	20.980	0.006	0.006	0.000	0.000	0.000	0.000
304	A	1021	HIS	0	-0.004	-0.010	20.401	0.021	0.021	0.000	0.000	0.000	0.000
305	A	1022	VAL	0	0.009	-0.004	16.691	0.018	0.018	0.000	0.000	0.000	0.000
306	A	1023	LEU	0	0.061	0.030	16.065	0.003	0.003	0.000	0.000	0.000	0.000
307	A	1024	LYS	1	0.889	0.944	16.001	-0.078	-0.078	0.000	0.000	0.000	0.000
308	A	1025	LYS	1	0.902	0.965	13.869	0.036	0.036	0.000	0.000	0.000	0.000
309	A	1026	LEU	0	0.046	0.020	11.438	0.017	0.017	0.000	0.000	0.000	0.000
310	A	1027	LEU	0	-0.031	0.009	10.973	0.021	0.021	0.000	0.000	0.000	0.000
311	A	1028	ALA	0	-0.002	0.001	11.118	0.069	0.069	0.000	0.000	0.000	0.000
312	A	1029	ILE	0	0.002	0.004	7.034	0.111	0.111	0.000	0.000	0.000	0.000
313	A	1030	THR	0	-0.033	-0.030	6.518	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	1031	GLU	-1	-0.874	-0.934	7.001	1.020	1.020	0.000	0.000	0.000	0.000
315	A	1032	LEU	0	0.017	0.019	5.765	0.244	0.244	0.000	0.000	0.000	0.000
316	A	1033	LEU	0	-0.024	-0.013	2.432	0.094	0.117	2.451	-0.469	-2.005	-0.001
317	A	1034	GLN	0	0.002	-0.013	3.026	0.875	1.682	0.223	-0.088	-0.943	-0.006
318	A	1035	GLN	0	-0.113	-0.057	5.721	0.325	0.325	0.000	0.000	0.000	0.000
319	A	1036	LYS	1	0.824	0.908	2.778	-3.129	-3.194	3.958	-1.152	-2.742	0.003
320	A	1037	GLN	0	-0.030	0.000	3.068	-0.849	1.913	1.397	-1.361	-2.799	-0.008
321	A	1038	ASN	0	-0.037	-0.020	4.132	-1.002	-1.571	0.033	0.682	-0.146	0.000
322	A	1039	GLN	0	-0.001	0.015	6.754	-0.410	-0.410	0.000	0.000	0.000	0.000
323	A	1040	TYR	0	-0.023	-0.014	8.591	-0.146	-0.146	0.000	0.000	0.000	0.000
324	A	1041	THR	0	-0.010	0.001	7.678	-0.063	-0.063	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:718:MET)