FMO DATABASE

FMODB ID: LN989

Calculation Name: 4BBN-A-Xray372

Preferred Name: E3 ubiquitin-protein ligase NEDD4

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4BBN

Chain ID: A

ChEMBL ID: CHEMBL3621023

UniProt ID: P46934

Base Structure: X-ray

Registration Date: 2023-09-23

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	378
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6690324.612488
FMO2-HF: Nuclear repulsion	6533124.26162
FMO2-HF: Total energy	-157200.350869
FMO2-MP2: Total energy	-157660.3077

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:518:GLY)

Summations of interaction energy for fragment #1(A:518:GLY)

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.
-0.244	1.906	3.392	-2.786	-2.756	-0.002

Interaction energy analysis for fragmet #1(A:518:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.088 / q_NPA : 0.039

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	520	ARG	1	0.884	0.897	3.859	-0.493	0.682	-0.013	-0.680	-0.481	0.003
4	A	521	ASP	-1	-0.808	-0.867	5.960	0.712	0.712	0.000	0.000	0.000	0.000
5	A	522	TYR	0	0.048	0.032	2.593	-1.282	-0.343	0.903	-0.677	-1.166	-0.003
6	A	523	LYS	1	0.946	0.975	4.570	1.886	2.007	-0.001	-0.028	-0.092	0.000
7	A	524	ARG	1	0.954	0.973	7.279	-0.110	-0.110	0.000	0.000	0.000	0.000
8	A	525	LYS	1	0.812	0.892	6.863	-0.582	-0.582	0.000	0.000	0.000	0.000
9	A	526	TYR	0	0.028	0.018	7.855	0.021	0.021	0.000	0.000	0.000	0.000
10	A	527	GLU	-1	-0.804	-0.877	9.714	-0.106	-0.106	0.000	0.000	0.000	0.000
11	A	528	PHE	0	-0.030	-0.022	12.390	0.029	0.029	0.000	0.000	0.000	0.000
12	A	529	PHE	0	0.033	0.003	12.075	0.011	0.011	0.000	0.000	0.000	0.000
13	A	530	ARG	1	0.911	0.944	12.939	0.272	0.272	0.000	0.000	0.000	0.000
14	A	531	ARG	1	0.813	0.891	15.525	0.066	0.066	0.000	0.000	0.000	0.000
15	A	532	LYS	1	0.901	0.957	17.438	0.017	0.017	0.000	0.000	0.000	0.000
16	A	533	LEU	0	-0.037	0.008	16.272	0.009	0.009	0.000	0.000	0.000	0.000
17	A	534	LYS	1	0.965	0.980	20.083	0.037	0.037	0.000	0.000	0.000	0.000
18	A	535	LYS	1	0.866	0.948	23.873	0.070	0.070	0.000	0.000	0.000	0.000
19	A	536	GLN	0	-0.009	0.001	26.375	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	537	ASN	0	0.039	0.009	30.073	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	538	ASP	-1	-0.802	-0.877	32.890	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	539	ILE	0	-0.048	-0.029	29.186	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	540	PRO	0	0.038	0.016	32.349	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	541	ASN	0	0.053	0.027	30.889	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	542	LYS	1	0.840	0.909	29.306	0.067	0.067	0.000	0.000	0.000	0.000
26	A	543	PHE	0	-0.020	-0.011	27.734	0.008	0.008	0.000	0.000	0.000	0.000
27	A	544	GLU	-1	-0.771	-0.859	29.293	-0.080	-0.080	0.000	0.000	0.000	0.000
28	A	545	MET	0	-0.025	-0.003	27.958	0.002	0.002	0.000	0.000	0.000	0.000
29	A	546	LYS	1	0.845	0.922	31.747	0.076	0.076	0.000	0.000	0.000	0.000
30	A	547	LEU	0	-0.008	0.008	29.048	0.003	0.003	0.000	0.000	0.000	0.000
31	A	548	ARG	1	0.913	0.924	33.379	0.073	0.073	0.000	0.000	0.000	0.000
32	A	549	ARG	1	0.757	0.820	29.654	0.113	0.113	0.000	0.000	0.000	0.000
33	A	550	ALA	0	0.003	0.003	31.871	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	551	THR	0	-0.009	-0.019	33.972	0.003	0.003	0.000	0.000	0.000	0.000
35	A	552	VAL	0	0.006	0.013	27.710	0.002	0.002	0.000	0.000	0.000	0.000
36	A	553	LEU	0	0.070	0.051	27.666	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	554	GLU	-1	-0.730	-0.868	29.916	-0.076	-0.076	0.000	0.000	0.000	0.000
38	A	555	ASP	-1	-0.826	-0.869	32.997	-0.072	-0.072	0.000	0.000	0.000	0.000
39	A	556	SER	0	-0.020	-0.027	28.019	0.000	0.000	0.000	0.000	0.000	0.000
40	A	557	TYR	0	-0.013	-0.004	30.136	0.001	0.001	0.000	0.000	0.000	0.000
41	A	558	ARG	1	0.902	0.935	31.023	0.072	0.072	0.000	0.000	0.000	0.000
42	A	559	ARG	1	0.801	0.912	31.305	0.081	0.081	0.000	0.000	0.000	0.000
43	A	560	ILE	0	0.017	-0.011	26.144	0.002	0.002	0.000	0.000	0.000	0.000
44	A	561	MET	0	-0.001	0.030	28.763	0.002	0.002	0.000	0.000	0.000	0.000
45	A	562	GLY	0	0.006	0.010	32.045	0.004	0.004	0.000	0.000	0.000	0.000
46	A	563	VAL	0	-0.094	-0.037	29.976	0.002	0.002	0.000	0.000	0.000	0.000
47	A	564	LYS	1	0.970	0.975	33.457	0.044	0.044	0.000	0.000	0.000	0.000
48	A	565	ARG	1	0.790	0.872	31.779	0.053	0.053	0.000	0.000	0.000	0.000
49	A	566	ALA	0	0.096	0.049	27.469	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	567	ASP	-1	-0.770	-0.876	27.507	-0.065	-0.065	0.000	0.000	0.000	0.000
51	A	568	PHE	0	-0.036	-0.028	28.074	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	569	LEU	0	0.030	0.020	25.374	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	570	LYS	1	0.823	0.914	23.654	0.063	0.063	0.000	0.000	0.000	0.000
54	A	571	ALA	0	-0.036	0.007	24.488	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	572	ARG	1	0.931	0.973	25.054	0.113	0.113	0.000	0.000	0.000	0.000
56	A	573	LEU	0	0.029	0.020	22.308	0.009	0.009	0.000	0.000	0.000	0.000
57	A	574	TRP	0	-0.031	-0.017	26.089	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	575	ILE	0	0.019	0.006	25.414	0.006	0.006	0.000	0.000	0.000	0.000
59	A	576	GLU	-1	-0.825	-0.901	29.326	-0.086	-0.086	0.000	0.000	0.000	0.000
60	A	577	PHE	0	0.055	0.019	27.128	0.002	0.002	0.000	0.000	0.000	0.000
61	A	578	ASP	-1	-0.761	-0.895	32.774	-0.091	-0.091	0.000	0.000	0.000	0.000
62	A	579	GLY	0	-0.010	0.005	36.171	0.005	0.005	0.000	0.000	0.000	0.000
63	A	580	GLU	-1	-0.860	-0.888	32.593	-0.101	-0.101	0.000	0.000	0.000	0.000
64	A	581	LYS	1	0.805	0.870	35.486	0.078	0.078	0.000	0.000	0.000	0.000
65	A	582	GLY	0	0.006	0.004	34.432	0.000	0.000	0.000	0.000	0.000	0.000
66	A	583	LEU	0	0.034	0.035	29.508	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	584	ASP	-1	-0.818	-0.923	24.421	-0.170	-0.170	0.000	0.000	0.000	0.000
68	A	585	TYR	0	0.001	-0.006	26.643	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	586	GLY	0	0.005	0.002	22.703	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	587	GLY	0	-0.003	0.015	21.966	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	588	VAL	0	0.072	0.035	23.706	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	589	ALA	0	-0.040	-0.016	22.190	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	590	ARG	1	0.831	0.897	18.287	0.236	0.236	0.000	0.000	0.000	0.000
74	A	591	GLU	-1	-0.810	-0.887	20.637	-0.152	-0.152	0.000	0.000	0.000	0.000
75	A	592	TRP	0	-0.008	-0.025	22.627	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	593	PHE	0	-0.015	-0.015	18.692	0.005	0.005	0.000	0.000	0.000	0.000
77	A	594	PHE	0	0.035	0.038	19.332	0.000	0.000	0.000	0.000	0.000	0.000
78	A	595	LEU	0	0.023	0.001	20.837	0.008	0.008	0.000	0.000	0.000	0.000
79	A	596	ILE	0	-0.066	-0.027	22.408	0.010	0.010	0.000	0.000	0.000	0.000
80	A	597	SER	0	-0.027	-0.024	19.463	0.004	0.004	0.000	0.000	0.000	0.000
81	A	598	LYS	1	0.831	0.909	21.128	0.214	0.214	0.000	0.000	0.000	0.000
82	A	599	GLU	-1	-0.805	-0.871	23.695	-0.098	-0.098	0.000	0.000	0.000	0.000
83	A	600	MET	0	-0.098	-0.035	23.114	0.005	0.005	0.000	0.000	0.000	0.000
84	A	601	PHE	0	-0.034	-0.028	19.058	0.005	0.005	0.000	0.000	0.000	0.000
85	A	602	ASN	0	0.036	0.018	23.711	0.003	0.003	0.000	0.000	0.000	0.000
86	A	603	PRO	0	0.006	-0.011	26.096	0.007	0.007	0.000	0.000	0.000	0.000
87	A	604	TYR	0	-0.015	0.005	28.487	0.009	0.009	0.000	0.000	0.000	0.000
88	A	605	TYR	0	-0.075	-0.050	29.337	0.009	0.009	0.000	0.000	0.000	0.000
89	A	606	GLY	0	-0.003	0.001	30.982	0.004	0.004	0.000	0.000	0.000	0.000
90	A	607	LEU	0	-0.031	-0.019	27.447	0.004	0.004	0.000	0.000	0.000	0.000
91	A	608	PHE	0	-0.010	-0.035	21.415	0.000	0.000	0.000	0.000	0.000	0.000
92	A	609	GLU	-1	-0.777	-0.862	24.794	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	610	TYR	0	0.052	0.012	22.157	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	611	SER	0	-0.036	-0.020	21.128	0.004	0.004	0.000	0.000	0.000	0.000
95	A	612	ALA	0	0.026	0.014	23.277	0.011	0.011	0.000	0.000	0.000	0.000
96	A	613	THR	0	0.023	0.005	25.289	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	614	ASP	-1	-0.853	-0.902	25.360	-0.070	-0.070	0.000	0.000	0.000	0.000
98	A	615	ASN	0	0.034	0.037	18.466	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	616	TYR	0	0.047	0.003	19.677	0.006	0.006	0.000	0.000	0.000	0.000
100	A	617	THR	0	-0.035	-0.001	15.669	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	618	LEU	0	-0.024	-0.010	18.389	0.025	0.025	0.000	0.000	0.000	0.000
102	A	619	GLN	0	-0.010	-0.023	19.675	0.001	0.001	0.000	0.000	0.000	0.000
103	A	620	ILE	0	-0.021	-0.011	22.322	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	621	ASN	0	0.010	0.004	24.992	0.009	0.009	0.000	0.000	0.000	0.000
105	A	622	PRO	0	-0.012	-0.017	28.357	0.002	0.002	0.000	0.000	0.000	0.000
106	A	623	ASN	0	-0.027	-0.020	30.731	0.004	0.004	0.000	0.000	0.000	0.000
107	A	624	SER	0	0.051	0.014	30.417	0.002	0.002	0.000	0.000	0.000	0.000
108	A	625	GLY	0	-0.084	-0.042	32.564	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	626	ILE	0	0.004	0.003	35.091	0.002	0.002	0.000	0.000	0.000	0.000
110	A	627	ASN	0	0.014	0.024	33.898	0.003	0.003	0.000	0.000	0.000	0.000
111	A	628	PRO	0	0.027	0.001	35.621	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	629	ASP	-1	-0.894	-0.946	35.712	-0.048	-0.048	0.000	0.000	0.000	0.000
113	A	630	HIS	0	0.037	0.034	31.519	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	631	LEU	0	-0.001	-0.008	30.586	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	632	SER	0	0.004	0.017	30.144	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	633	TYR	0	-0.010	-0.031	29.349	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	634	PHE	0	-0.005	-0.003	25.384	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	635	LYS	1	0.801	0.895	25.360	0.049	0.049	0.000	0.000	0.000	0.000
119	A	636	PHE	0	-0.028	-0.025	26.020	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	637	ILE	0	0.060	0.008	21.889	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	638	GLY	0	0.036	0.015	21.718	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	639	ARG	1	0.752	0.836	21.393	0.064	0.064	0.000	0.000	0.000	0.000
123	A	640	VAL	0	-0.016	-0.007	20.920	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	641	ALA	0	0.049	0.027	17.600	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	642	GLY	0	0.012	0.002	17.155	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	643	MET	0	-0.076	-0.038	18.444	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	644	ALA	0	0.049	0.045	15.943	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	645	VAL	0	0.069	0.032	12.894	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	646	TYR	0	-0.051	-0.036	14.773	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	647	HIS	1	0.770	0.866	17.705	0.167	0.167	0.000	0.000	0.000	0.000
131	A	648	GLY	0	-0.034	0.002	13.753	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	649	LYS	1	0.773	0.874	14.668	0.282	0.282	0.000	0.000	0.000	0.000
133	A	650	LEU	0	0.003	0.010	10.276	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	651	LEU	0	0.009	-0.003	14.132	0.042	0.042	0.000	0.000	0.000	0.000
135	A	652	ASP	-1	-0.848	-0.917	14.938	-0.301	-0.301	0.000	0.000	0.000	0.000
136	A	653	GLY	0	0.069	0.020	15.836	0.039	0.039	0.000	0.000	0.000	0.000
137	A	654	PHE	0	-0.027	0.012	10.539	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	655	PHE	0	-0.005	0.006	14.648	0.031	0.031	0.000	0.000	0.000	0.000
139	A	656	ILE	0	0.036	0.027	15.049	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	657	ARG	1	0.897	0.926	11.607	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	658	PRO	0	0.022	-0.005	15.156	0.011	0.011	0.000	0.000	0.000	0.000
142	A	659	PHE	0	0.067	0.039	16.541	0.013	0.013	0.000	0.000	0.000	0.000
143	A	660	TYR	0	0.101	0.030	12.673	0.021	0.021	0.000	0.000	0.000	0.000
144	A	661	LYS	1	0.790	0.893	15.076	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	662	MET	0	0.010	0.025	16.921	0.012	0.012	0.000	0.000	0.000	0.000
146	A	663	MET	0	-0.051	-0.005	15.884	0.001	0.001	0.000	0.000	0.000	0.000
147	A	664	LEU	0	-0.025	-0.019	12.335	0.011	0.011	0.000	0.000	0.000	0.000
148	A	665	HIS	0	-0.056	-0.029	16.945	0.008	0.008	0.000	0.000	0.000	0.000
149	A	666	LYS	1	0.862	0.927	12.965	-0.134	-0.134	0.000	0.000	0.000	0.000
150	A	667	PRO	0	0.044	0.010	19.579	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	668	ILE	0	-0.011	0.008	19.947	0.009	0.009	0.000	0.000	0.000	0.000
152	A	669	THR	0	-0.048	-0.043	20.123	0.008	0.008	0.000	0.000	0.000	0.000
153	A	670	LEU	0	0.070	0.021	22.037	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	671	HIS	0	-0.026	-0.018	16.359	0.008	0.008	0.000	0.000	0.000	0.000
155	A	672	ASP	-1	-0.762	-0.857	17.143	0.037	0.037	0.000	0.000	0.000	0.000
156	A	673	MET	0	0.020	0.033	18.796	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	674	GLU	-1	-0.822	-0.881	18.736	0.047	0.047	0.000	0.000	0.000	0.000
158	A	675	SER	0	-0.092	-0.053	15.089	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	676	VAL	0	-0.077	-0.042	17.017	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	677	ASP	-1	-0.800	-0.905	19.664	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	678	SER	0	0.024	-0.008	20.269	0.007	0.007	0.000	0.000	0.000	0.000
162	A	679	GLU	-1	-0.909	-0.927	22.828	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	680	TYR	0	0.057	0.014	26.536	0.008	0.008	0.000	0.000	0.000	0.000
164	A	681	TYR	0	-0.097	-0.062	21.399	0.006	0.006	0.000	0.000	0.000	0.000
165	A	682	ASN	0	-0.019	-0.027	24.324	0.013	0.013	0.000	0.000	0.000	0.000
166	A	683	SER	0	-0.010	0.007	27.169	0.004	0.004	0.000	0.000	0.000	0.000
167	A	684	LEU	0	-0.012	-0.023	27.845	0.003	0.003	0.000	0.000	0.000	0.000
168	A	685	ARG	1	0.813	0.891	24.390	-0.057	-0.057	0.000	0.000	0.000	0.000
169	A	686	TRP	0	0.032	0.024	28.535	0.003	0.003	0.000	0.000	0.000	0.000
170	A	687	ILE	0	0.032	0.019	31.840	0.002	0.002	0.000	0.000	0.000	0.000
171	A	688	LEU	0	-0.056	-0.032	28.245	0.001	0.001	0.000	0.000	0.000	0.000
172	A	689	GLU	-1	-0.883	-0.933	28.691	0.056	0.056	0.000	0.000	0.000	0.000
173	A	690	ASN	0	-0.060	-0.015	33.195	0.001	0.001	0.000	0.000	0.000	0.000
174	A	691	ASP	-1	-0.795	-0.874	36.425	0.021	0.021	0.000	0.000	0.000	0.000
175	A	692	PRO	0	-0.024	-0.015	37.460	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	693	THR	0	-0.043	-0.048	39.395	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	694	GLU	-1	-0.933	-0.973	42.808	0.015	0.015	0.000	0.000	0.000	0.000
178	A	695	LEU	0	-0.055	-0.020	38.353	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	696	ASP	-1	-0.835	-0.885	42.529	0.002	0.002	0.000	0.000	0.000	0.000
180	A	697	LEU	0	0.048	0.034	36.850	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	698	ARG	1	0.816	0.880	40.607	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	699	PHE	0	-0.036	-0.021	37.458	0.000	0.000	0.000	0.000	0.000	0.000
183	A	700	ILE	0	-0.037	-0.017	39.134	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	701	ILE	0	-0.024	-0.017	33.226	0.001	0.001	0.000	0.000	0.000	0.000
185	A	702	ASP	-1	-0.876	-0.949	36.567	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	703	GLU	-1	-0.832	-0.901	35.287	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	704	GLU	-1	-0.839	-0.889	34.938	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	705	LEU	0	-0.061	-0.032	35.076	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	706	PHE	0	-0.049	-0.041	35.746	0.002	0.002	0.000	0.000	0.000	0.000
190	A	707	GLY	0	0.041	0.035	38.241	0.001	0.001	0.000	0.000	0.000	0.000
191	A	708	GLN	0	-0.036	-0.013	40.017	0.003	0.003	0.000	0.000	0.000	0.000
192	A	709	THR	0	0.033	-0.004	39.453	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	710	HIS	1	0.782	0.887	38.761	0.021	0.021	0.000	0.000	0.000	0.000
194	A	711	GLN	0	0.033	0.011	39.438	0.001	0.001	0.000	0.000	0.000	0.000
195	A	712	HIS	0	-0.049	-0.025	37.034	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	713	GLU	-1	-0.798	-0.871	39.241	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	714	LEU	0	-0.078	-0.040	34.988	0.000	0.000	0.000	0.000	0.000	0.000
198	A	715	LYS	1	0.790	0.873	37.663	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	716	ASN	0	0.005	-0.012	40.485	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	717	GLY	0	0.092	0.051	44.240	0.001	0.001	0.000	0.000	0.000	0.000
201	A	718	GLY	0	0.000	0.006	42.548	0.000	0.000	0.000	0.000	0.000	0.000
202	A	719	SER	0	-0.012	-0.038	43.211	0.001	0.001	0.000	0.000	0.000	0.000
203	A	720	GLU	-1	-0.979	-0.983	45.222	0.004	0.004	0.000	0.000	0.000	0.000
204	A	721	ILE	0	-0.081	-0.036	42.360	0.001	0.001	0.000	0.000	0.000	0.000
205	A	722	VAL	0	0.061	0.033	42.973	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	723	VAL	0	-0.040	-0.016	37.043	0.002	0.002	0.000	0.000	0.000	0.000
207	A	724	THR	0	0.034	0.017	40.278	0.001	0.001	0.000	0.000	0.000	0.000
208	A	725	ASN	0	0.019	-0.036	38.660	0.002	0.002	0.000	0.000	0.000	0.000
209	A	726	LYS	1	0.902	0.961	39.029	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	727	ASN	0	0.010	0.006	38.774	0.002	0.002	0.000	0.000	0.000	0.000
211	A	728	LYS	1	0.872	0.951	34.815	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	729	LYS	1	0.958	0.978	29.849	-0.051	-0.051	0.000	0.000	0.000	0.000
213	A	730	GLU	-1	-0.829	-0.895	32.212	0.014	0.014	0.000	0.000	0.000	0.000
214	A	731	TYR	0	0.044	0.029	33.633	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	732	ILE	0	0.040	0.016	28.554	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	733	TYR	0	-0.038	-0.017	27.653	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	734	LEU	0	-0.005	-0.013	29.539	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	735	VAL	0	0.055	0.040	29.446	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	736	ILE	0	-0.032	-0.007	24.222	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	737	GLN	0	-0.057	-0.038	26.614	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	738	TRP	0	-0.032	-0.021	28.464	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	739	ARG	1	0.873	0.924	24.233	0.044	0.044	0.000	0.000	0.000	0.000
223	A	740	PHE	0	-0.009	-0.014	22.436	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	741	VAL	0	0.004	-0.003	24.414	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	742	ASN	0	0.020	-0.004	26.730	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	743	ARG	1	0.882	0.958	30.059	0.031	0.031	0.000	0.000	0.000	0.000
227	A	744	ILE	0	0.029	0.024	24.851	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	745	GLN	0	-0.013	-0.002	26.843	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	746	LYS	1	0.946	0.965	28.257	0.024	0.024	0.000	0.000	0.000	0.000
230	A	747	GLN	0	0.056	0.041	27.600	0.002	0.002	0.000	0.000	0.000	0.000
231	A	748	MET	0	0.010	0.014	19.545	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	749	ALA	0	-0.044	-0.013	24.350	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	750	ALA	0	0.050	0.028	26.332	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	751	PHE	0	0.018	0.005	18.302	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	752	LYS	1	0.831	0.914	20.987	0.017	0.017	0.000	0.000	0.000	0.000
236	A	753	GLU	-1	-0.872	-0.913	22.789	-0.048	-0.048	0.000	0.000	0.000	0.000
237	A	754	GLY	0	-0.007	-0.005	24.889	0.000	0.000	0.000	0.000	0.000	0.000
238	A	755	PHE	0	0.009	0.002	15.025	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	756	PHE	0	0.006	-0.020	19.038	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	757	GLU	-1	-0.778	-0.840	22.578	-0.061	-0.061	0.000	0.000	0.000	0.000
241	A	758	LEU	0	-0.097	-0.057	21.169	0.000	0.000	0.000	0.000	0.000	0.000
242	A	759	ILE	0	-0.035	-0.010	16.056	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	760	PRO	0	0.000	0.005	19.280	0.006	0.006	0.000	0.000	0.000	0.000
244	A	761	GLN	0	0.062	0.029	18.801	0.002	0.002	0.000	0.000	0.000	0.000
245	A	762	ASP	-1	-0.851	-0.934	19.046	0.001	0.001	0.000	0.000	0.000	0.000
246	A	763	LEU	0	-0.017	-0.010	15.973	0.015	0.015	0.000	0.000	0.000	0.000
247	A	764	ILE	0	0.000	-0.004	12.833	0.006	0.006	0.000	0.000	0.000	0.000
248	A	765	LYS	1	0.826	0.916	13.150	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	766	ILE	0	-0.051	-0.003	10.685	0.034	0.034	0.000	0.000	0.000	0.000
250	A	767	PHE	0	-0.027	-0.012	7.193	0.059	0.059	0.000	0.000	0.000	0.000
251	A	768	ASP	-1	-0.784	-0.892	7.439	0.267	0.267	0.000	0.000	0.000	0.000
252	A	769	GLU	-1	-0.771	-0.885	9.474	0.056	0.056	0.000	0.000	0.000	0.000
253	A	770	ASN	0	-0.024	-0.016	5.841	-0.172	-0.172	0.000	0.000	0.000	0.000
254	A	771	GLU	-1	-0.818	-0.900	4.024	0.523	0.566	0.000	-0.026	-0.017	0.000
255	A	772	LEU	0	-0.033	-0.019	5.874	-0.223	-0.223	0.000	0.000	0.000	0.000
256	A	773	GLU	-1	-0.825	-0.904	8.501	-0.495	-0.495	0.000	0.000	0.000	0.000
257	A	774	LEU	0	-0.029	-0.006	2.468	-0.581	-0.709	2.503	-1.375	-1.000	-0.002
258	A	775	LEU	0	-0.096	-0.045	6.395	-0.051	-0.051	0.000	0.000	0.000	0.000
259	A	776	MET	0	-0.046	-0.018	8.445	0.052	0.052	0.000	0.000	0.000	0.000
260	A	777	SER	0	0.019	-0.005	10.228	0.049	0.049	0.000	0.000	0.000	0.000
261	A	778	GLY	0	-0.026	0.010	8.060	0.012	0.012	0.000	0.000	0.000	0.000
262	A	779	LEU	0	-0.014	-0.015	5.876	-0.106	-0.106	0.000	0.000	0.000	0.000
263	A	780	GLY	0	0.029	0.009	8.469	0.097	0.097	0.000	0.000	0.000	0.000
264	A	781	ASP	-1	-0.886	-0.936	11.617	-0.656	-0.656	0.000	0.000	0.000	0.000
265	A	782	VAL	0	0.020	0.015	13.554	0.041	0.041	0.000	0.000	0.000	0.000
266	A	783	ASP	-1	-0.800	-0.890	16.932	-0.181	-0.181	0.000	0.000	0.000	0.000
267	A	784	VAL	0	0.010	-0.008	19.569	0.015	0.015	0.000	0.000	0.000	0.000
268	A	785	ASN	0	-0.092	-0.052	21.923	0.029	0.029	0.000	0.000	0.000	0.000
269	A	786	ASP	-1	-0.741	-0.861	23.864	-0.139	-0.139	0.000	0.000	0.000	0.000
270	A	787	TRP	0	-0.024	-0.002	18.397	0.005	0.005	0.000	0.000	0.000	0.000
271	A	788	ARG	1	0.934	0.978	24.474	0.109	0.109	0.000	0.000	0.000	0.000
272	A	789	GLU	-1	-0.925	-0.944	27.122	-0.091	-0.091	0.000	0.000	0.000	0.000
273	A	790	HIS	1	0.775	0.855	27.662	0.120	0.120	0.000	0.000	0.000	0.000
274	A	791	THR	0	-0.034	-0.011	26.849	0.002	0.002	0.000	0.000	0.000	0.000
275	A	792	LYS	1	0.838	0.921	29.187	0.077	0.077	0.000	0.000	0.000	0.000
276	A	793	TYR	0	0.043	0.012	30.244	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	794	LYS	1	0.842	0.901	33.939	0.042	0.042	0.000	0.000	0.000	0.000
278	A	795	ASN	0	-0.027	-0.026	36.026	0.000	0.000	0.000	0.000	0.000	0.000
279	A	796	GLY	0	0.060	0.036	38.602	0.002	0.002	0.000	0.000	0.000	0.000
280	A	797	TYR	0	-0.082	-0.043	32.204	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	798	SER	0	0.023	-0.005	35.548	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	799	ALA	0	0.037	0.014	32.807	0.000	0.000	0.000	0.000	0.000	0.000
283	A	800	ASN	0	0.008	0.005	33.399	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	801	HIS	0	0.015	0.028	35.030	0.000	0.000	0.000	0.000	0.000	0.000
285	A	802	GLN	0	0.029	0.014	33.678	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	803	VAL	0	0.048	0.026	30.994	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	804	ILE	0	0.007	0.015	30.145	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	805	GLN	0	-0.070	-0.039	29.402	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	806	TRP	0	-0.032	-0.017	28.931	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	807	PHE	0	0.063	0.033	23.629	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	808	TRP	0	0.014	-0.011	23.408	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	809	LYS	1	0.831	0.924	24.534	0.061	0.061	0.000	0.000	0.000	0.000
293	A	810	ALA	0	0.027	0.017	22.549	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	811	VAL	0	0.047	-0.002	19.750	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	812	LEU	0	-0.069	-0.037	19.520	-0.024	-0.024	0.000	0.000	0.000	0.000
296	A	813	MET	0	-0.033	0.000	20.434	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	814	MET	0	-0.023	0.026	16.465	0.002	0.002	0.000	0.000	0.000	0.000
298	A	815	ASP	-1	-0.810	-0.894	12.251	-0.259	-0.259	0.000	0.000	0.000	0.000
299	A	816	SER	0	0.000	-0.034	10.853	0.061	0.061	0.000	0.000	0.000	0.000
300	A	817	GLU	-1	-0.885	-0.945	7.795	-0.736	-0.736	0.000	0.000	0.000	0.000
301	A	818	LYS	1	0.871	0.934	10.216	0.193	0.193	0.000	0.000	0.000	0.000
302	A	819	ARG	1	0.851	0.938	13.551	0.287	0.287	0.000	0.000	0.000	0.000
303	A	820	ILE	0	0.004	0.005	10.542	0.034	0.034	0.000	0.000	0.000	0.000
304	A	821	ARG	1	0.827	0.894	11.076	0.100	0.100	0.000	0.000	0.000	0.000
305	A	822	LEU	0	0.002	0.015	14.236	0.035	0.035	0.000	0.000	0.000	0.000
306	A	823	LEU	0	-0.005	-0.002	16.735	0.020	0.020	0.000	0.000	0.000	0.000
307	A	824	GLN	0	-0.012	-0.001	12.967	0.042	0.042	0.000	0.000	0.000	0.000
308	A	825	PHE	0	-0.046	-0.016	17.306	0.021	0.021	0.000	0.000	0.000	0.000
309	A	826	VAL	0	-0.033	-0.028	19.612	0.014	0.014	0.000	0.000	0.000	0.000
310	A	827	THR	0	-0.025	-0.030	20.109	0.007	0.007	0.000	0.000	0.000	0.000
311	A	828	GLY	0	0.022	0.024	20.004	0.009	0.009	0.000	0.000	0.000	0.000
312	A	829	THR	0	-0.044	-0.037	17.165	-0.015	-0.015	0.000	0.000	0.000	0.000
313	A	830	SER	0	-0.014	-0.001	12.412	0.021	0.021	0.000	0.000	0.000	0.000
314	A	831	ARG	1	0.779	0.875	9.924	0.478	0.478	0.000	0.000	0.000	0.000
315	A	832	VAL	0	0.055	0.025	16.652	0.023	0.023	0.000	0.000	0.000	0.000
316	A	833	PRO	0	0.012	0.027	19.914	-0.011	-0.011	0.000	0.000	0.000	0.000
317	A	834	MET	0	-0.040	-0.016	22.706	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	835	ASN	0	-0.020	-0.025	23.687	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	836	GLY	0	0.015	0.025	23.373	0.003	0.003	0.000	0.000	0.000	0.000
320	A	837	PHE	0	-0.017	-0.045	20.341	0.011	0.011	0.000	0.000	0.000	0.000
321	A	838	ALA	0	-0.085	-0.036	25.471	0.011	0.011	0.000	0.000	0.000	0.000
322	A	839	GLU	-1	-0.876	-0.910	27.143	-0.085	-0.085	0.000	0.000	0.000	0.000
323	A	840	LEU	0	-0.043	-0.013	22.940	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	841	TYR	0	-0.021	-0.021	26.276	0.013	0.013	0.000	0.000	0.000	0.000
325	A	842	GLY	0	0.038	0.026	26.459	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	843	SER	0	-0.005	-0.027	27.628	0.002	0.002	0.000	0.000	0.000	0.000
327	A	844	ASN	0	-0.059	-0.024	29.786	0.004	0.004	0.000	0.000	0.000	0.000
328	A	845	GLY	0	0.013	0.016	31.818	0.003	0.003	0.000	0.000	0.000	0.000
329	A	846	PRO	0	0.002	0.007	31.003	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	847	GLN	0	-0.075	-0.049	29.323	0.010	0.010	0.000	0.000	0.000	0.000
331	A	848	SER	0	0.033	0.029	28.522	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	849	PHE	0	0.123	0.064	22.011	0.005	0.005	0.000	0.000	0.000	0.000
333	A	850	THR	0	-0.029	-0.019	26.970	0.006	0.006	0.000	0.000	0.000	0.000
334	A	851	VAL	0	-0.008	0.007	27.458	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	852	GLU	-1	-0.793	-0.896	30.016	-0.036	-0.036	0.000	0.000	0.000	0.000
336	A	853	GLN	0	-0.020	-0.014	32.384	0.001	0.001	0.000	0.000	0.000	0.000
337	A	854	TRP	0	0.026	0.012	31.111	0.004	0.004	0.000	0.000	0.000	0.000
338	A	855	GLY	0	0.014	0.012	33.452	0.000	0.000	0.000	0.000	0.000	0.000
339	A	856	THR	0	-0.032	-0.067	34.761	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	857	PRO	0	0.029	0.018	33.250	0.001	0.001	0.000	0.000	0.000	0.000
341	A	858	GLU	-1	-0.721	-0.809	32.271	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	859	LYS	1	0.778	0.891	31.444	0.006	0.006	0.000	0.000	0.000	0.000
343	A	860	LEU	0	0.067	0.048	24.349	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	861	PRO	0	-0.011	-0.011	24.886	0.000	0.000	0.000	0.000	0.000	0.000
345	A	862	ARG	1	0.921	0.961	26.358	0.018	0.018	0.000	0.000	0.000	0.000
346	A	863	ALA	0	0.033	0.018	24.244	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	864	HIS	0	-0.082	-0.040	26.257	0.008	0.008	0.000	0.000	0.000	0.000
348	A	865	THR	0	0.047	0.025	22.741	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	866	CYS	0	0.020	0.014	25.365	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	867	PHE	0	-0.017	-0.028	28.117	0.000	0.000	0.000	0.000	0.000	0.000
351	A	868	ASN	0	-0.050	-0.036	25.045	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	869	ARG	1	0.866	0.941	26.495	0.038	0.038	0.000	0.000	0.000	0.000
353	A	870	LEU	0	-0.001	0.004	24.094	0.004	0.004	0.000	0.000	0.000	0.000
354	A	871	ASP	-1	-0.845	-0.915	27.068	-0.031	-0.031	0.000	0.000	0.000	0.000
355	A	872	LEU	0	0.022	-0.009	26.935	0.001	0.001	0.000	0.000	0.000	0.000
356	A	873	PRO	0	0.032	0.040	29.491	0.000	0.000	0.000	0.000	0.000	0.000
357	A	874	PRO	0	-0.001	0.008	31.774	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	875	TYR	0	-0.038	-0.055	28.399	0.000	0.000	0.000	0.000	0.000	0.000
359	A	876	GLU	-1	-0.871	-0.950	32.807	-0.017	-0.017	0.000	0.000	0.000	0.000
360	A	877	SER	0	-0.026	-0.018	31.953	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	878	PHE	0	0.025	-0.007	24.452	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	879	GLU	-1	-0.926	-0.958	27.267	-0.018	-0.018	0.000	0.000	0.000	0.000
363	A	880	GLU	-1	-0.837	-0.917	27.125	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	881	LEU	0	-0.039	-0.015	25.283	0.001	0.001	0.000	0.000	0.000	0.000
365	A	882	TRP	0	-0.051	-0.023	19.078	-0.012	-0.012	0.000	0.000	0.000	0.000
366	A	883	ASP	-1	-0.844	-0.928	22.839	0.002	0.002	0.000	0.000	0.000	0.000
367	A	884	LYS	1	0.764	0.883	23.407	0.009	0.009	0.000	0.000	0.000	0.000
368	A	885	LEU	0	-0.006	-0.009	21.337	0.002	0.002	0.000	0.000	0.000	0.000
369	A	886	GLN	0	-0.013	-0.032	16.552	-0.021	-0.021	0.000	0.000	0.000	0.000
370	A	887	MET	0	0.011	0.018	19.004	0.009	0.009	0.000	0.000	0.000	0.000
371	A	888	ALA	0	0.012	0.009	20.718	0.012	0.012	0.000	0.000	0.000	0.000
372	A	889	ILE	0	-0.011	0.000	15.605	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	890	GLU	-1	-0.897	-0.938	14.752	0.004	0.004	0.000	0.000	0.000	0.000
374	A	891	ASN	0	-0.107	-0.048	16.471	0.043	0.043	0.000	0.000	0.000	0.000
375	A	892	THR	0	0.013	0.006	17.594	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	893	GLN	0	-0.033	-0.021	14.794	0.010	0.010	0.000	0.000	0.000	0.000
377	A	894	GLY	0	0.056	0.041	14.217	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	895	PHE	0	-0.035	-0.014	11.581	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:518:GLY)