FMO DATABASE

FMODB ID: 3J8YL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6683874.173079
FMO2-HF: Nuclear repulsion	6526674.98418
FMO2-HF: Total energy	-157199.188899
FMO2-MP2: Total energy	-157659.193573

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.
0.984	3.214	2.787	-2.406	-2.608	0

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 : 0.062 / q_NPA : 0.020

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	0.878	0.926	3.784	0.147	1.330	-0.019	-0.627	-0.537	0.003
4	A	521	ASP	-1	-0.812	-0.900	4.691	0.556	0.609	-0.001	-0.007	-0.044	0.000
5	A	522	TYR	0	0.059	0.036	2.299	-1.040	-0.910	2.614	-1.381	-1.363	-0.002
6	A	523	LYS	1	0.958	0.979	4.378	1.561	1.674	0.001	-0.046	-0.067	0.000
7	A	524	ARG	1	0.977	0.988	7.199	0.086	0.086	0.000	0.000	0.000	0.000
8	A	525	LYS	1	0.847	0.919	6.743	-0.408	-0.408	0.000	0.000	0.000	0.000
9	A	526	TYR	0	0.028	0.019	7.540	0.037	0.037	0.000	0.000	0.000	0.000
10	A	527	GLU	-1	-0.810	-0.881	9.367	-0.162	-0.162	0.000	0.000	0.000	0.000
11	A	528	PHE	0	-0.046	-0.019	11.979	0.042	0.042	0.000	0.000	0.000	0.000
12	A	529	PHE	0	0.040	-0.014	11.657	0.012	0.012	0.000	0.000	0.000	0.000
13	A	530	ARG	1	0.893	0.940	12.695	0.338	0.338	0.000	0.000	0.000	0.000
14	A	531	ARG	1	0.842	0.907	15.135	0.137	0.137	0.000	0.000	0.000	0.000
15	A	532	LYS	1	0.897	0.960	17.093	0.078	0.078	0.000	0.000	0.000	0.000
16	A	533	LEU	0	-0.042	0.002	16.036	0.013	0.013	0.000	0.000	0.000	0.000
17	A	534	LYS	1	0.981	0.995	19.689	0.069	0.069	0.000	0.000	0.000	0.000
18	A	535	LYS	1	0.907	0.969	23.513	0.094	0.094	0.000	0.000	0.000	0.000
19	A	536	GLN	0	-0.020	-0.020	26.010	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	537	ASN	0	0.030	0.002	29.729	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	538	ASP	-1	-0.829	-0.882	32.568	-0.065	-0.065	0.000	0.000	0.000	0.000
22	A	539	ILE	0	-0.032	-0.016	29.039	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	540	PRO	0	0.039	0.021	32.255	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	541	ASN	0	0.030	0.004	31.074	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	542	LYS	1	0.831	0.905	29.787	0.074	0.074	0.000	0.000	0.000	0.000
26	A	543	PHE	0	0.027	0.004	28.363	0.008	0.008	0.000	0.000	0.000	0.000
27	A	544	GLU	-1	-0.802	-0.872	29.940	-0.086	-0.086	0.000	0.000	0.000	0.000
28	A	545	MET	0	-0.023	0.002	28.755	0.002	0.002	0.000	0.000	0.000	0.000
29	A	546	LYS	1	0.846	0.926	32.455	0.080	0.080	0.000	0.000	0.000	0.000
30	A	547	LEU	0	-0.004	0.010	29.749	0.003	0.003	0.000	0.000	0.000	0.000
31	A	548	ARG	1	0.907	0.938	34.004	0.073	0.073	0.000	0.000	0.000	0.000
32	A	549	ARG	1	0.758	0.824	30.129	0.109	0.109	0.000	0.000	0.000	0.000
33	A	550	ALA	0	0.009	0.008	32.306	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	551	THR	0	-0.010	-0.010	34.664	0.003	0.003	0.000	0.000	0.000	0.000
35	A	552	VAL	0	0.037	0.023	28.460	0.000	0.000	0.000	0.000	0.000	0.000
36	A	553	LEU	0	0.065	0.044	28.462	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	554	GLU	-1	-0.747	-0.874	30.776	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	555	ASP	-1	-0.830	-0.871	33.657	-0.076	-0.076	0.000	0.000	0.000	0.000
39	A	556	SER	0	-0.020	-0.038	28.665	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	557	TYR	0	-0.021	-0.002	30.778	0.000	0.000	0.000	0.000	0.000	0.000
41	A	558	ARG	1	0.899	0.933	31.674	0.075	0.075	0.000	0.000	0.000	0.000
42	A	559	ARG	1	0.823	0.922	31.864	0.089	0.089	0.000	0.000	0.000	0.000
43	A	560	ILE	0	-0.002	-0.032	26.565	0.002	0.002	0.000	0.000	0.000	0.000
44	A	561	MET	0	-0.023	0.007	28.668	0.000	0.000	0.000	0.000	0.000	0.000
45	A	562	GLY	0	0.027	0.033	32.399	0.005	0.005	0.000	0.000	0.000	0.000
46	A	563	VAL	0	-0.143	-0.060	30.389	0.004	0.004	0.000	0.000	0.000	0.000
47	A	564	LYS	1	0.990	0.987	33.819	0.057	0.057	0.000	0.000	0.000	0.000
48	A	565	ARG	1	0.808	0.904	31.767	0.070	0.070	0.000	0.000	0.000	0.000
49	A	566	ALA	0	0.098	0.041	27.602	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	567	ASP	-1	-0.751	-0.868	27.293	-0.091	-0.091	0.000	0.000	0.000	0.000
51	A	568	PHE	0	-0.021	-0.026	27.835	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	569	LEU	0	-0.013	0.002	25.575	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	570	LYS	1	0.825	0.915	23.411	0.096	0.096	0.000	0.000	0.000	0.000
54	A	571	ALA	0	-0.052	0.001	24.665	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	572	ARG	1	0.934	0.974	25.336	0.129	0.129	0.000	0.000	0.000	0.000
56	A	573	LEU	0	0.017	0.004	23.027	0.010	0.010	0.000	0.000	0.000	0.000
57	A	574	TRP	0	-0.018	-0.009	26.680	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	575	ILE	0	0.015	-0.001	26.249	0.006	0.006	0.000	0.000	0.000	0.000
59	A	576	GLU	-1	-0.830	-0.904	30.106	-0.086	-0.086	0.000	0.000	0.000	0.000
60	A	577	PHE	0	0.049	0.016	27.740	0.002	0.002	0.000	0.000	0.000	0.000
61	A	578	ASP	-1	-0.779	-0.908	33.428	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	579	GLY	0	-0.015	-0.004	36.847	0.003	0.003	0.000	0.000	0.000	0.000
63	A	580	GLU	-1	-0.807	-0.865	33.483	-0.096	-0.096	0.000	0.000	0.000	0.000
64	A	581	LYS	1	0.774	0.876	35.560	0.074	0.074	0.000	0.000	0.000	0.000
65	A	582	GLY	0	0.009	-0.001	35.051	0.001	0.001	0.000	0.000	0.000	0.000
66	A	583	LEU	0	0.049	0.038	30.370	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	584	ASP	-1	-0.844	-0.945	25.618	-0.169	-0.169	0.000	0.000	0.000	0.000
68	A	585	TYR	0	0.003	-0.008	27.103	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	586	GLY	0	-0.009	-0.002	23.299	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	587	GLY	0	-0.023	-0.003	22.720	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	588	VAL	0	0.096	0.058	24.502	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	589	ALA	0	-0.047	-0.021	22.988	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	590	ARG	1	0.878	0.912	18.979	0.240	0.240	0.000	0.000	0.000	0.000
74	A	591	GLU	-1	-0.816	-0.886	21.367	-0.149	-0.149	0.000	0.000	0.000	0.000
75	A	592	TRP	0	-0.007	-0.022	23.377	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	593	PHE	0	-0.032	-0.022	19.630	0.004	0.004	0.000	0.000	0.000	0.000
77	A	594	PHE	0	0.056	0.049	19.544	0.002	0.002	0.000	0.000	0.000	0.000
78	A	595	LEU	0	0.015	-0.002	21.583	0.008	0.008	0.000	0.000	0.000	0.000
79	A	596	ILE	0	-0.055	-0.024	23.418	0.009	0.009	0.000	0.000	0.000	0.000
80	A	597	SER	0	-0.009	-0.018	20.235	0.001	0.001	0.000	0.000	0.000	0.000
81	A	598	LYS	1	0.856	0.931	21.104	0.197	0.197	0.000	0.000	0.000	0.000
82	A	599	GLU	-1	-0.816	-0.885	24.237	-0.092	-0.092	0.000	0.000	0.000	0.000
83	A	600	MET	0	-0.082	-0.020	23.989	0.003	0.003	0.000	0.000	0.000	0.000
84	A	601	PHE	0	-0.046	-0.036	19.673	0.003	0.003	0.000	0.000	0.000	0.000
85	A	602	ASN	0	0.036	0.019	24.011	0.006	0.006	0.000	0.000	0.000	0.000
86	A	603	PRO	0	0.015	-0.004	25.862	0.006	0.006	0.000	0.000	0.000	0.000
87	A	604	TYR	0	-0.016	0.005	28.287	0.008	0.008	0.000	0.000	0.000	0.000
88	A	605	TYR	0	-0.084	-0.055	29.581	0.008	0.008	0.000	0.000	0.000	0.000
89	A	606	GLY	0	-0.003	0.000	30.835	0.003	0.003	0.000	0.000	0.000	0.000
90	A	607	LEU	0	-0.046	-0.024	27.777	0.002	0.002	0.000	0.000	0.000	0.000
91	A	608	PHE	0	0.015	-0.015	21.528	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	609	GLU	-1	-0.839	-0.906	24.816	-0.059	-0.059	0.000	0.000	0.000	0.000
93	A	610	TYR	0	0.055	0.009	22.188	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	611	SER	0	-0.029	-0.007	20.894	0.003	0.003	0.000	0.000	0.000	0.000
95	A	612	ALA	0	0.034	0.015	23.058	0.010	0.010	0.000	0.000	0.000	0.000
96	A	613	THR	0	0.006	0.006	25.108	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	614	ASP	-1	-0.858	-0.924	25.367	-0.039	-0.039	0.000	0.000	0.000	0.000
98	A	615	ASN	0	0.021	0.030	18.205	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	616	TYR	0	0.049	0.004	19.753	0.000	0.000	0.000	0.000	0.000	0.000
100	A	617	THR	0	-0.036	-0.006	15.734	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	618	LEU	0	-0.047	-0.021	18.361	0.023	0.023	0.000	0.000	0.000	0.000
102	A	619	GLN	0	-0.018	-0.028	19.491	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	620	ILE	0	-0.025	-0.020	22.067	0.000	0.000	0.000	0.000	0.000	0.000
104	A	621	ASN	0	0.075	0.044	24.939	0.011	0.011	0.000	0.000	0.000	0.000
105	A	622	PRO	0	-0.008	-0.010	28.220	0.001	0.001	0.000	0.000	0.000	0.000
106	A	623	ASN	0	-0.019	-0.019	30.405	0.003	0.003	0.000	0.000	0.000	0.000
107	A	624	SER	0	0.030	0.000	30.162	0.001	0.001	0.000	0.000	0.000	0.000
108	A	625	GLY	0	-0.084	-0.050	32.290	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	626	ILE	0	-0.006	0.004	35.240	0.002	0.002	0.000	0.000	0.000	0.000
110	A	627	ASN	0	0.013	0.021	34.277	0.004	0.004	0.000	0.000	0.000	0.000
111	A	628	PRO	0	0.058	0.015	36.021	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	629	ASP	-1	-0.897	-0.948	35.965	-0.054	-0.054	0.000	0.000	0.000	0.000
113	A	630	HIS	0	0.045	0.040	31.876	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	631	LEU	0	-0.021	-0.016	31.005	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	632	SER	0	0.012	0.016	30.412	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	633	TYR	0	-0.016	-0.039	29.806	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	634	PHE	0	-0.006	0.003	25.679	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	635	LYS	1	0.807	0.897	25.643	0.067	0.067	0.000	0.000	0.000	0.000
119	A	636	PHE	0	-0.002	-0.021	26.139	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	637	ILE	0	0.049	0.004	22.221	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	638	GLY	0	0.027	0.021	21.748	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	639	ARG	1	0.787	0.856	21.453	0.080	0.080	0.000	0.000	0.000	0.000
123	A	640	VAL	0	-0.010	-0.004	21.483	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	641	ALA	0	0.051	0.026	17.805	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	642	GLY	0	0.026	0.007	17.442	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	643	MET	0	-0.072	-0.027	18.716	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	644	ALA	0	0.046	0.044	16.641	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	645	VAL	0	0.046	0.031	13.243	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	646	TYR	0	-0.063	-0.055	15.298	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	647	HIS	1	0.754	0.864	18.037	0.193	0.193	0.000	0.000	0.000	0.000
131	A	648	GLY	0	-0.033	-0.005	14.333	0.005	0.005	0.000	0.000	0.000	0.000
132	A	649	LYS	1	0.785	0.879	15.189	0.281	0.281	0.000	0.000	0.000	0.000
133	A	650	LEU	0	0.017	0.013	11.122	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	651	LEU	0	-0.009	-0.007	14.919	0.055	0.055	0.000	0.000	0.000	0.000
135	A	652	ASP	-1	-0.867	-0.930	15.280	-0.297	-0.297	0.000	0.000	0.000	0.000
136	A	653	GLY	0	0.076	0.027	15.821	0.042	0.042	0.000	0.000	0.000	0.000
137	A	654	PHE	0	-0.037	0.001	10.435	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	655	PHE	0	0.013	0.012	14.721	0.043	0.043	0.000	0.000	0.000	0.000
139	A	656	ILE	0	0.039	0.030	14.697	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	657	ARG	1	0.947	0.952	10.861	0.005	0.005	0.000	0.000	0.000	0.000
141	A	658	PRO	0	0.019	0.000	14.555	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	659	PHE	0	0.063	0.027	16.601	0.011	0.011	0.000	0.000	0.000	0.000
143	A	660	TYR	0	0.093	0.027	12.703	0.015	0.015	0.000	0.000	0.000	0.000
144	A	661	LYS	1	0.819	0.904	14.793	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	662	MET	0	0.017	0.027	16.146	0.014	0.014	0.000	0.000	0.000	0.000
146	A	663	MET	0	-0.039	0.006	15.888	0.003	0.003	0.000	0.000	0.000	0.000
147	A	664	LEU	0	-0.048	-0.024	12.261	0.012	0.012	0.000	0.000	0.000	0.000
148	A	665	HIS	0	-0.105	-0.050	16.935	0.012	0.012	0.000	0.000	0.000	0.000
149	A	666	LYS	1	0.872	0.926	13.063	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	667	PRO	0	0.030	0.008	19.222	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	668	ILE	0	-0.022	-0.001	19.184	0.004	0.004	0.000	0.000	0.000	0.000
152	A	669	THR	0	-0.047	-0.046	19.832	0.009	0.009	0.000	0.000	0.000	0.000
153	A	670	LEU	0	0.082	0.027	21.800	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	671	HIS	0	-0.011	-0.001	16.383	0.007	0.007	0.000	0.000	0.000	0.000
155	A	672	ASP	-1	-0.796	-0.876	16.749	0.027	0.027	0.000	0.000	0.000	0.000
156	A	673	MET	0	0.020	0.016	18.552	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	674	GLU	-1	-0.865	-0.912	18.246	0.086	0.086	0.000	0.000	0.000	0.000
158	A	675	SER	0	-0.087	-0.046	14.928	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	676	VAL	0	-0.075	-0.040	16.878	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	677	ASP	-1	-0.796	-0.901	19.506	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	678	SER	0	0.028	0.001	20.455	0.009	0.009	0.000	0.000	0.000	0.000
162	A	679	GLU	-1	-0.916	-0.938	22.828	0.010	0.010	0.000	0.000	0.000	0.000
163	A	680	TYR	0	0.035	0.000	25.958	0.005	0.005	0.000	0.000	0.000	0.000
164	A	681	TYR	0	-0.090	-0.055	20.858	0.001	0.001	0.000	0.000	0.000	0.000
165	A	682	ASN	0	-0.006	-0.027	24.308	0.010	0.010	0.000	0.000	0.000	0.000
166	A	683	SER	0	0.026	0.031	27.059	0.003	0.003	0.000	0.000	0.000	0.000
167	A	684	LEU	0	-0.006	-0.012	27.224	0.001	0.001	0.000	0.000	0.000	0.000
168	A	685	ARG	1	0.798	0.886	24.644	-0.069	-0.069	0.000	0.000	0.000	0.000
169	A	686	TRP	0	0.050	0.024	28.174	0.003	0.003	0.000	0.000	0.000	0.000
170	A	687	ILE	0	-0.011	0.015	31.573	0.001	0.001	0.000	0.000	0.000	0.000
171	A	688	LEU	0	-0.048	-0.039	27.907	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	689	GLU	-1	-0.907	-0.941	28.628	0.068	0.068	0.000	0.000	0.000	0.000
173	A	690	ASN	0	-0.049	-0.016	33.132	0.000	0.000	0.000	0.000	0.000	0.000
174	A	691	ASP	-1	-0.830	-0.909	36.245	0.026	0.026	0.000	0.000	0.000	0.000
175	A	692	PRO	0	-0.021	-0.006	37.036	0.000	0.000	0.000	0.000	0.000	0.000
176	A	693	THR	0	-0.042	-0.037	39.015	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	694	GLU	-1	-0.923	-0.959	42.186	0.021	0.021	0.000	0.000	0.000	0.000
178	A	695	LEU	0	-0.043	-0.019	38.082	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	696	ASP	-1	-0.837	-0.897	42.207	0.006	0.006	0.000	0.000	0.000	0.000
180	A	697	LEU	0	0.056	0.035	36.691	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	698	ARG	1	0.847	0.915	40.290	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	699	PHE	0	-0.090	-0.040	37.014	0.000	0.000	0.000	0.000	0.000	0.000
183	A	700	ILE	0	-0.009	-0.025	38.816	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	701	ILE	0	-0.057	-0.034	32.716	0.001	0.001	0.000	0.000	0.000	0.000
185	A	702	ASP	-1	-0.875	-0.940	36.406	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	703	GLU	-1	-0.847	-0.894	34.453	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	704	GLU	-1	-0.835	-0.890	34.571	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	705	LEU	0	-0.075	-0.043	34.775	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	706	PHE	0	-0.019	-0.023	35.819	0.001	0.001	0.000	0.000	0.000	0.000
190	A	707	GLY	0	0.001	0.008	37.984	0.001	0.001	0.000	0.000	0.000	0.000
191	A	708	GLN	0	-0.050	-0.008	39.820	0.002	0.002	0.000	0.000	0.000	0.000
192	A	709	THR	0	0.065	-0.001	39.132	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	710	HIS	1	0.767	0.886	38.740	0.020	0.020	0.000	0.000	0.000	0.000
194	A	711	GLN	0	0.063	0.013	39.539	0.001	0.001	0.000	0.000	0.000	0.000
195	A	712	HIS	0	-0.060	-0.034	36.238	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	713	GLU	-1	-0.782	-0.854	38.694	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	714	LEU	0	-0.094	-0.038	34.397	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	715	LYS	1	0.820	0.892	37.117	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	716	ASN	0	0.032	0.000	39.890	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	717	GLY	0	0.023	0.013	43.585	0.001	0.001	0.000	0.000	0.000	0.000
201	A	718	GLY	0	-0.006	-0.005	42.649	0.000	0.000	0.000	0.000	0.000	0.000
202	A	719	SER	0	-0.018	-0.031	43.049	0.001	0.001	0.000	0.000	0.000	0.000
203	A	720	GLU	-1	-0.955	-0.957	44.764	0.005	0.005	0.000	0.000	0.000	0.000
204	A	721	ILE	0	-0.054	-0.032	41.940	0.002	0.002	0.000	0.000	0.000	0.000
205	A	722	VAL	0	0.069	0.032	43.007	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	723	VAL	0	-0.075	-0.042	36.687	0.001	0.001	0.000	0.000	0.000	0.000
207	A	724	THR	0	0.019	0.000	40.089	0.001	0.001	0.000	0.000	0.000	0.000
208	A	725	ASN	0	0.049	-0.026	38.466	0.002	0.002	0.000	0.000	0.000	0.000
209	A	726	LYS	1	0.879	0.953	38.624	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	727	ASN	0	0.011	0.019	38.673	0.003	0.003	0.000	0.000	0.000	0.000
211	A	728	LYS	1	0.901	0.984	34.380	-0.036	-0.036	0.000	0.000	0.000	0.000
212	A	729	LYS	1	0.981	0.983	29.086	-0.048	-0.048	0.000	0.000	0.000	0.000
213	A	730	GLU	-1	-0.838	-0.910	31.885	0.011	0.011	0.000	0.000	0.000	0.000
214	A	731	TYR	0	0.065	0.030	33.312	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	732	ILE	0	0.031	0.011	28.186	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	733	TYR	0	-0.057	-0.030	27.497	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	734	LEU	0	-0.012	-0.009	29.083	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	735	VAL	0	0.065	0.037	29.033	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	736	ILE	0	-0.021	0.007	23.968	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	737	GLN	0	-0.007	-0.018	25.926	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	738	TRP	0	0.012	0.023	27.834	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	739	ARG	1	0.886	0.947	23.804	0.038	0.038	0.000	0.000	0.000	0.000
223	A	740	PHE	0	-0.019	-0.027	21.941	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	741	VAL	0	-0.030	-0.024	23.778	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	742	ASN	0	-0.011	-0.027	26.127	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	743	ARG	1	0.875	0.935	29.637	0.030	0.030	0.000	0.000	0.000	0.000
227	A	744	ILE	0	0.025	0.035	24.467	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	745	GLN	0	-0.007	-0.001	26.469	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	746	LYS	1	0.968	0.969	28.361	0.032	0.032	0.000	0.000	0.000	0.000
230	A	747	GLN	0	0.064	0.048	27.529	0.000	0.000	0.000	0.000	0.000	0.000
231	A	748	MET	0	-0.010	-0.002	19.664	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	749	ALA	0	-0.051	-0.021	24.501	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	750	ALA	0	0.049	0.027	26.720	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	751	PHE	0	0.034	0.015	18.543	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	752	LYS	1	0.869	0.924	20.888	0.056	0.056	0.000	0.000	0.000	0.000
236	A	753	GLU	-1	-0.870	-0.900	22.856	-0.070	-0.070	0.000	0.000	0.000	0.000
237	A	754	GLY	0	0.019	0.007	25.045	0.000	0.000	0.000	0.000	0.000	0.000
238	A	755	PHE	0	-0.006	-0.003	15.200	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	756	PHE	0	-0.018	-0.040	18.412	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	757	GLU	-1	-0.772	-0.834	22.233	-0.081	-0.081	0.000	0.000	0.000	0.000
241	A	758	LEU	0	-0.113	-0.064	20.930	0.000	0.000	0.000	0.000	0.000	0.000
242	A	759	ILE	0	-0.039	-0.013	15.976	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	760	PRO	0	0.028	0.020	18.780	0.007	0.007	0.000	0.000	0.000	0.000
244	A	761	GLN	0	0.041	0.015	18.507	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	762	ASP	-1	-0.913	-0.971	18.340	-0.055	-0.055	0.000	0.000	0.000	0.000
246	A	763	LEU	0	-0.011	0.002	15.594	0.011	0.011	0.000	0.000	0.000	0.000
247	A	764	ILE	0	0.011	-0.009	12.619	0.000	0.000	0.000	0.000	0.000	0.000
248	A	765	LYS	1	0.879	0.956	12.967	0.036	0.036	0.000	0.000	0.000	0.000
249	A	766	ILE	0	-0.036	0.002	10.670	0.034	0.034	0.000	0.000	0.000	0.000
250	A	767	PHE	0	-0.050	-0.025	7.066	0.039	0.039	0.000	0.000	0.000	0.000
251	A	768	ASP	-1	-0.788	-0.895	6.992	0.067	0.067	0.000	0.000	0.000	0.000
252	A	769	GLU	-1	-0.788	-0.896	9.136	-0.047	-0.047	0.000	0.000	0.000	0.000
253	A	770	ASN	0	-0.033	-0.030	5.440	-0.099	-0.099	0.000	0.000	0.000	0.000
254	A	771	GLU	-1	-0.802	-0.878	3.792	0.283	0.377	0.002	-0.037	-0.058	0.000
255	A	772	LEU	0	-0.046	-0.010	5.756	-0.157	-0.157	0.000	0.000	0.000	0.000
256	A	773	GLU	-1	-0.828	-0.910	8.425	-0.515	-0.515	0.000	0.000	0.000	0.000
257	A	774	LEU	0	-0.035	-0.005	2.969	-0.793	-0.136	0.190	-0.308	-0.539	-0.001
258	A	775	LEU	0	-0.113	-0.068	7.138	0.065	0.065	0.000	0.000	0.000	0.000
259	A	776	MET	0	-0.048	-0.022	8.771	0.077	0.077	0.000	0.000	0.000	0.000
260	A	777	SER	0	0.022	0.002	10.902	0.062	0.062	0.000	0.000	0.000	0.000
261	A	778	GLY	0	-0.032	0.010	8.434	0.047	0.047	0.000	0.000	0.000	0.000
262	A	779	LEU	0	-0.015	-0.008	6.127	-0.124	-0.124	0.000	0.000	0.000	0.000
263	A	780	GLY	0	0.035	0.015	8.565	0.111	0.111	0.000	0.000	0.000	0.000
264	A	781	ASP	-1	-0.916	-0.949	11.805	-0.466	-0.466	0.000	0.000	0.000	0.000
265	A	782	VAL	0	0.024	0.020	13.753	0.022	0.022	0.000	0.000	0.000	0.000
266	A	783	ASP	-1	-0.854	-0.927	17.003	-0.143	-0.143	0.000	0.000	0.000	0.000
267	A	784	VAL	0	0.005	-0.018	19.521	0.017	0.017	0.000	0.000	0.000	0.000
268	A	785	ASN	0	-0.039	-0.020	21.896	0.023	0.023	0.000	0.000	0.000	0.000
269	A	786	ASP	-1	-0.750	-0.876	23.688	-0.101	-0.101	0.000	0.000	0.000	0.000
270	A	787	TRP	0	-0.004	-0.001	18.789	0.005	0.005	0.000	0.000	0.000	0.000
271	A	788	ARG	1	0.912	0.965	24.529	0.067	0.067	0.000	0.000	0.000	0.000
272	A	789	GLU	-1	-0.926	-0.957	27.156	-0.066	-0.066	0.000	0.000	0.000	0.000
273	A	790	HIS	1	0.766	0.885	27.458	0.086	0.086	0.000	0.000	0.000	0.000
274	A	791	THR	0	-0.023	-0.001	27.357	0.002	0.002	0.000	0.000	0.000	0.000
275	A	792	LYS	1	0.863	0.932	29.658	0.044	0.044	0.000	0.000	0.000	0.000
276	A	793	TYR	0	0.047	0.015	30.511	0.002	0.002	0.000	0.000	0.000	0.000
277	A	794	LYS	1	0.867	0.901	34.155	0.010	0.010	0.000	0.000	0.000	0.000
278	A	795	ASN	0	-0.041	-0.026	36.423	0.001	0.001	0.000	0.000	0.000	0.000
279	A	796	GLY	0	0.068	0.037	39.001	0.002	0.002	0.000	0.000	0.000	0.000
280	A	797	TYR	0	-0.081	-0.039	32.607	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	798	SER	0	0.031	-0.001	36.165	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	799	ALA	0	0.042	0.025	33.495	0.001	0.001	0.000	0.000	0.000	0.000
283	A	800	ASN	0	-0.030	-0.022	34.228	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	801	HIS	0	0.011	0.021	35.539	0.001	0.001	0.000	0.000	0.000	0.000
285	A	802	GLN	0	0.036	0.022	34.156	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	803	VAL	0	0.042	0.023	31.533	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	804	ILE	0	0.001	0.014	30.574	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	805	GLN	0	-0.011	-0.013	29.855	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	806	TRP	0	-0.047	-0.023	29.602	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	807	PHE	0	0.058	0.021	23.949	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	808	TRP	0	0.020	-0.004	23.444	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	809	LYS	1	0.863	0.948	24.934	0.018	0.018	0.000	0.000	0.000	0.000
293	A	810	ALA	0	0.036	0.010	23.284	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	811	VAL	0	0.048	0.008	19.997	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	812	LEU	0	-0.081	-0.042	19.933	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	813	MET	0	-0.052	-0.016	20.829	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	814	MET	0	-0.023	0.030	16.831	0.007	0.007	0.000	0.000	0.000	0.000
298	A	815	ASP	-1	-0.830	-0.916	12.974	-0.031	-0.031	0.000	0.000	0.000	0.000
299	A	816	SER	0	0.011	-0.037	11.221	0.045	0.045	0.000	0.000	0.000	0.000
300	A	817	GLU	-1	-0.891	-0.950	8.185	-0.284	-0.284	0.000	0.000	0.000	0.000
301	A	818	LYS	1	0.888	0.951	10.614	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	819	ARG	1	0.854	0.942	13.906	0.155	0.155	0.000	0.000	0.000	0.000
303	A	820	ILE	0	0.029	0.017	10.765	0.017	0.017	0.000	0.000	0.000	0.000
304	A	821	ARG	1	0.837	0.910	11.389	-0.160	-0.160	0.000	0.000	0.000	0.000
305	A	822	LEU	0	-0.007	0.009	14.561	0.014	0.014	0.000	0.000	0.000	0.000
306	A	823	LEU	0	-0.012	-0.002	16.928	0.008	0.008	0.000	0.000	0.000	0.000
307	A	824	GLN	0	-0.030	-0.020	13.246	0.043	0.043	0.000	0.000	0.000	0.000
308	A	825	PHE	0	-0.036	-0.007	17.460	0.007	0.007	0.000	0.000	0.000	0.000
309	A	826	VAL	0	-0.049	-0.026	19.700	0.003	0.003	0.000	0.000	0.000	0.000
310	A	827	THR	0	-0.003	-0.031	20.226	0.000	0.000	0.000	0.000	0.000	0.000
311	A	828	GLY	0	0.000	0.018	20.375	0.000	0.000	0.000	0.000	0.000	0.000
312	A	829	THR	0	-0.014	-0.024	17.436	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	830	SER	0	-0.026	-0.007	12.538	0.015	0.015	0.000	0.000	0.000	0.000
314	A	831	ARG	1	0.794	0.888	9.773	0.424	0.424	0.000	0.000	0.000	0.000
315	A	832	VAL	0	0.061	0.026	16.704	0.023	0.023	0.000	0.000	0.000	0.000
316	A	833	PRO	0	0.012	0.029	19.728	-0.017	-0.017	0.000	0.000	0.000	0.000
317	A	834	MET	0	-0.019	-0.005	22.486	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	835	ASN	0	-0.023	-0.028	23.552	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	836	GLY	0	0.015	0.028	23.165	0.005	0.005	0.000	0.000	0.000	0.000
320	A	837	PHE	0	-0.008	-0.040	20.243	0.010	0.010	0.000	0.000	0.000	0.000
321	A	838	ALA	0	-0.085	-0.031	25.330	0.010	0.010	0.000	0.000	0.000	0.000
322	A	839	GLU	-1	-0.900	-0.928	27.037	-0.064	-0.064	0.000	0.000	0.000	0.000
323	A	840	LEU	0	-0.067	-0.025	22.862	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	841	TYR	0	-0.030	-0.031	26.038	0.011	0.011	0.000	0.000	0.000	0.000
325	A	842	GLY	0	0.020	0.016	26.316	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	843	SER	0	-0.014	-0.022	27.886	0.000	0.000	0.000	0.000	0.000	0.000
327	A	844	ASN	0	-0.053	-0.018	29.904	0.002	0.002	0.000	0.000	0.000	0.000
328	A	845	GLY	0	0.035	0.027	31.729	0.001	0.001	0.000	0.000	0.000	0.000
329	A	846	PRO	0	0.005	0.005	30.633	0.000	0.000	0.000	0.000	0.000	0.000
330	A	847	GLN	0	-0.060	-0.036	29.407	0.008	0.008	0.000	0.000	0.000	0.000
331	A	848	SER	0	0.009	0.013	28.493	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	849	PHE	0	0.131	0.070	22.553	0.005	0.005	0.000	0.000	0.000	0.000
333	A	850	THR	0	-0.038	-0.025	27.301	0.001	0.001	0.000	0.000	0.000	0.000
334	A	851	VAL	0	-0.003	0.010	27.755	0.003	0.003	0.000	0.000	0.000	0.000
335	A	852	GLU	-1	-0.820	-0.907	30.360	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	853	GLN	0	-0.039	-0.018	32.767	0.004	0.004	0.000	0.000	0.000	0.000
337	A	854	TRP	0	0.030	0.005	31.480	0.001	0.001	0.000	0.000	0.000	0.000
338	A	855	GLY	0	0.004	0.012	34.332	0.002	0.002	0.000	0.000	0.000	0.000
339	A	856	THR	0	-0.019	-0.061	35.843	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	857	PRO	0	0.034	0.023	34.131	0.003	0.003	0.000	0.000	0.000	0.000
341	A	858	GLU	-1	-0.747	-0.831	33.306	0.033	0.033	0.000	0.000	0.000	0.000
342	A	859	LYS	1	0.798	0.898	32.154	-0.025	-0.025	0.000	0.000	0.000	0.000
343	A	860	LEU	0	0.069	0.047	25.090	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	861	PRO	0	-0.007	-0.009	25.554	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	862	ARG	1	0.942	0.981	26.577	-0.026	-0.026	0.000	0.000	0.000	0.000
346	A	863	ALA	0	0.039	0.019	24.677	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	864	HIS	0	-0.113	-0.055	26.612	0.005	0.005	0.000	0.000	0.000	0.000
348	A	865	THR	0	0.056	0.014	22.979	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	866	CYS	0	0.021	0.027	25.582	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	867	PHE	0	-0.017	-0.030	28.236	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	868	ASN	0	-0.026	-0.007	25.084	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	869	ARG	1	0.894	0.954	26.609	0.001	0.001	0.000	0.000	0.000	0.000
353	A	870	LEU	0	-0.013	-0.007	24.845	0.006	0.006	0.000	0.000	0.000	0.000
354	A	871	ASP	-1	-0.839	-0.912	27.637	0.005	0.005	0.000	0.000	0.000	0.000
355	A	872	LEU	0	0.024	-0.006	27.396	0.006	0.006	0.000	0.000	0.000	0.000
356	A	873	PRO	0	0.026	0.031	30.011	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	874	PRO	0	-0.003	0.011	32.419	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	875	TYR	0	-0.033	-0.055	28.734	0.000	0.000	0.000	0.000	0.000	0.000
359	A	876	GLU	-1	-0.880	-0.957	33.494	0.010	0.010	0.000	0.000	0.000	0.000
360	A	877	SER	0	-0.015	-0.018	32.972	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	878	PHE	0	0.017	-0.006	25.303	0.001	0.001	0.000	0.000	0.000	0.000
362	A	879	GLU	-1	-0.912	-0.954	28.145	0.029	0.029	0.000	0.000	0.000	0.000
363	A	880	GLU	-1	-0.848	-0.910	27.879	0.044	0.044	0.000	0.000	0.000	0.000
364	A	881	LEU	0	-0.047	-0.016	25.942	0.004	0.004	0.000	0.000	0.000	0.000
365	A	882	TRP	0	-0.073	-0.037	19.522	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	883	ASP	-1	-0.826	-0.930	23.570	0.069	0.069	0.000	0.000	0.000	0.000
367	A	884	LYS	1	0.755	0.886	24.243	-0.029	-0.029	0.000	0.000	0.000	0.000
368	A	885	LEU	0	-0.010	-0.012	21.716	0.005	0.005	0.000	0.000	0.000	0.000
369	A	886	GLN	0	-0.016	-0.018	17.157	-0.015	-0.015	0.000	0.000	0.000	0.000
370	A	887	MET	0	0.014	0.017	19.734	0.018	0.018	0.000	0.000	0.000	0.000
371	A	888	ALA	0	0.013	0.005	21.369	0.014	0.014	0.000	0.000	0.000	0.000
372	A	889	ILE	0	-0.018	-0.004	16.207	0.008	0.008	0.000	0.000	0.000	0.000
373	A	890	GLU	-1	-0.919	-0.952	15.599	0.189	0.189	0.000	0.000	0.000	0.000
374	A	891	ASN	0	-0.101	-0.044	16.934	0.051	0.051	0.000	0.000	0.000	0.000
375	A	892	THR	0	-0.012	0.008	18.481	-0.017	-0.017	0.000	0.000	0.000	0.000
376	A	893	GLN	0	-0.027	-0.022	15.172	0.022	0.022	0.000	0.000	0.000	0.000
377	A	894	GLY	0	0.047	0.039	14.743	-0.026	-0.026	0.000	0.000	0.000	0.000
378	A	895	PHE	0	-0.011	-0.008	11.765	0.058	0.058	0.000	0.000	0.000	0.000

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