FMO DATABASE

FMODB ID: JQ7J9

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	OptH
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	-6685440.97609
FMO2-HF: Nuclear repulsion	6528244.700326
FMO2-HF: Total energy	-157196.275765
FMO2-MP2: Total energy	-157656.449506

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.
1.331	3.436	2.616	-2.27	-2.452	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 : 0.067 / 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	520	ARG	1	0.942	0.992	3.784	0.221	1.379	-0.019	-0.617	-0.522	0.003
4	A	521	ASP	-1	-0.877	-0.961	4.542	0.722	0.789	-0.001	-0.008	-0.057	0.000
5	A	522	TYR	0	0.063	0.034	2.276	-1.005	-0.971	2.474	-1.287	-1.221	0.000
6	A	523	LYS	1	0.952	0.976	4.377	1.706	1.814	0.000	-0.040	-0.069	0.000
7	A	524	ARG	1	0.975	0.987	7.200	0.104	0.104	0.000	0.000	0.000	0.000
8	A	525	LYS	1	0.854	0.925	6.701	-0.383	-0.383	0.000	0.000	0.000	0.000
9	A	526	TYR	0	0.038	0.032	7.547	0.023	0.023	0.000	0.000	0.000	0.000
10	A	527	GLU	-1	-0.906	-0.945	9.368	-0.208	-0.208	0.000	0.000	0.000	0.000
11	A	528	PHE	0	-0.080	-0.042	11.982	0.044	0.044	0.000	0.000	0.000	0.000
12	A	529	PHE	0	0.030	-0.013	11.742	0.014	0.014	0.000	0.000	0.000	0.000
13	A	530	ARG	1	0.923	0.952	12.795	0.344	0.344	0.000	0.000	0.000	0.000
14	A	531	ARG	1	0.966	0.989	15.136	0.116	0.116	0.000	0.000	0.000	0.000
15	A	532	LYS	1	0.899	0.958	17.093	0.079	0.079	0.000	0.000	0.000	0.000
16	A	533	LEU	0	-0.029	0.010	16.133	0.015	0.015	0.000	0.000	0.000	0.000
17	A	534	LYS	1	0.978	0.991	19.689	0.069	0.069	0.000	0.000	0.000	0.000
18	A	535	LYS	1	0.947	0.971	23.513	0.109	0.109	0.000	0.000	0.000	0.000
19	A	536	GLN	0	0.029	0.015	26.011	0.002	0.002	0.000	0.000	0.000	0.000
20	A	537	ASN	0	0.049	0.012	29.730	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	538	ASP	-1	-0.852	-0.894	32.569	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	539	ILE	0	-0.005	-0.010	28.940	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	540	PRO	0	0.010	0.009	32.256	0.000	0.000	0.000	0.000	0.000	0.000
24	A	541	ASN	0	0.022	-0.001	31.070	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	542	LYS	1	0.889	0.941	29.790	0.074	0.074	0.000	0.000	0.000	0.000
26	A	543	PHE	0	0.016	0.000	28.151	0.008	0.008	0.000	0.000	0.000	0.000
27	A	544	GLU	-1	-0.876	-0.947	29.943	-0.085	-0.085	0.000	0.000	0.000	0.000
28	A	545	MET	0	-0.014	-0.003	28.786	0.001	0.001	0.000	0.000	0.000	0.000
29	A	546	LYS	1	0.887	0.972	32.458	0.077	0.077	0.000	0.000	0.000	0.000
30	A	547	LEU	0	-0.007	0.003	29.714	0.003	0.003	0.000	0.000	0.000	0.000
31	A	548	ARG	1	0.923	0.968	34.008	0.073	0.073	0.000	0.000	0.000	0.000
32	A	549	ARG	1	0.783	0.867	29.957	0.109	0.109	0.000	0.000	0.000	0.000
33	A	550	ALA	0	0.006	0.008	32.313	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	551	THR	0	-0.007	-0.008	34.691	0.003	0.003	0.000	0.000	0.000	0.000
35	A	552	VAL	0	0.036	0.025	28.402	0.000	0.000	0.000	0.000	0.000	0.000
36	A	553	LEU	0	0.074	0.040	28.571	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	554	GLU	-1	-0.786	-0.889	30.785	-0.076	-0.076	0.000	0.000	0.000	0.000
38	A	555	ASP	-1	-0.844	-0.900	33.520	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	556	SER	0	-0.037	-0.044	28.680	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	557	TYR	0	-0.011	-0.032	30.779	0.000	0.000	0.000	0.000	0.000	0.000
41	A	558	ARG	1	0.927	0.953	31.676	0.075	0.075	0.000	0.000	0.000	0.000
42	A	559	ARG	1	0.840	0.933	32.050	0.089	0.089	0.000	0.000	0.000	0.000
43	A	560	ILE	0	-0.008	-0.031	26.770	0.002	0.002	0.000	0.000	0.000	0.000
44	A	561	MET	0	-0.044	0.003	28.292	0.000	0.000	0.000	0.000	0.000	0.000
45	A	562	GLY	0	0.034	0.037	32.400	0.005	0.005	0.000	0.000	0.000	0.000
46	A	563	VAL	0	-0.139	-0.057	30.441	0.004	0.004	0.000	0.000	0.000	0.000
47	A	564	LYS	1	0.992	0.983	33.821	0.059	0.059	0.000	0.000	0.000	0.000
48	A	565	ARG	1	0.788	0.895	31.950	0.070	0.070	0.000	0.000	0.000	0.000
49	A	566	ALA	0	0.106	0.052	27.576	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	567	ASP	-1	-0.830	-0.922	27.282	-0.093	-0.093	0.000	0.000	0.000	0.000
51	A	568	PHE	0	-0.050	-0.034	27.837	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	569	LEU	0	-0.010	0.002	25.610	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	570	LYS	1	0.917	0.961	23.244	0.100	0.100	0.000	0.000	0.000	0.000
54	A	571	ALA	0	-0.069	-0.011	24.667	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	572	ARG	1	0.924	0.969	25.322	0.128	0.128	0.000	0.000	0.000	0.000
56	A	573	LEU	0	0.023	0.006	23.131	0.009	0.009	0.000	0.000	0.000	0.000
57	A	574	TRP	0	-0.055	-0.019	26.683	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	575	ILE	0	0.038	0.009	26.096	0.005	0.005	0.000	0.000	0.000	0.000
59	A	576	GLU	-1	-0.857	-0.934	30.109	-0.087	-0.087	0.000	0.000	0.000	0.000
60	A	577	PHE	0	0.037	0.010	27.887	0.001	0.001	0.000	0.000	0.000	0.000
61	A	578	ASP	-1	-0.794	-0.921	33.434	-0.085	-0.085	0.000	0.000	0.000	0.000
62	A	579	GLY	0	-0.029	-0.011	36.853	0.003	0.003	0.000	0.000	0.000	0.000
63	A	580	GLU	-1	-0.810	-0.892	33.427	-0.096	-0.096	0.000	0.000	0.000	0.000
64	A	581	LYS	1	0.811	0.911	35.564	0.072	0.072	0.000	0.000	0.000	0.000
65	A	582	GLY	0	0.010	0.001	35.056	0.001	0.001	0.000	0.000	0.000	0.000
66	A	583	LEU	0	0.057	0.038	29.930	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	584	ASP	-1	-0.899	-0.959	25.795	-0.163	-0.163	0.000	0.000	0.000	0.000
68	A	585	TYR	0	0.015	-0.008	27.085	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	586	GLY	0	-0.048	-0.021	23.306	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	587	GLY	0	0.017	0.004	22.724	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	588	VAL	0	0.097	0.056	24.506	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	589	ALA	0	-0.040	-0.024	22.982	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	590	ARG	1	0.918	0.949	18.487	0.250	0.250	0.000	0.000	0.000	0.000
74	A	591	GLU	-1	-0.805	-0.884	21.373	-0.151	-0.151	0.000	0.000	0.000	0.000
75	A	592	TRP	0	-0.020	-0.026	23.437	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	593	PHE	0	-0.022	-0.018	19.630	0.004	0.004	0.000	0.000	0.000	0.000
77	A	594	PHE	0	0.071	0.057	19.642	0.003	0.003	0.000	0.000	0.000	0.000
78	A	595	LEU	0	0.009	-0.003	21.590	0.009	0.009	0.000	0.000	0.000	0.000
79	A	596	ILE	0	-0.053	-0.024	23.365	0.009	0.009	0.000	0.000	0.000	0.000
80	A	597	SER	0	-0.008	-0.021	20.243	0.001	0.001	0.000	0.000	0.000	0.000
81	A	598	LYS	1	0.881	0.961	21.345	0.180	0.180	0.000	0.000	0.000	0.000
82	A	599	GLU	-1	-0.832	-0.914	24.245	-0.094	-0.094	0.000	0.000	0.000	0.000
83	A	600	MET	0	-0.112	-0.027	23.761	0.003	0.003	0.000	0.000	0.000	0.000
84	A	601	PHE	0	-0.044	-0.031	19.434	0.004	0.004	0.000	0.000	0.000	0.000
85	A	602	ASN	0	0.067	0.043	24.021	0.005	0.005	0.000	0.000	0.000	0.000
86	A	603	PRO	0	0.002	-0.010	25.622	0.006	0.006	0.000	0.000	0.000	0.000
87	A	604	TYR	0	-0.006	0.010	28.296	0.008	0.008	0.000	0.000	0.000	0.000
88	A	605	TYR	0	-0.071	-0.036	29.679	0.008	0.008	0.000	0.000	0.000	0.000
89	A	606	GLY	0	-0.012	-0.005	30.866	0.003	0.003	0.000	0.000	0.000	0.000
90	A	607	LEU	0	-0.039	-0.022	27.724	0.003	0.003	0.000	0.000	0.000	0.000
91	A	608	PHE	0	0.010	-0.015	21.606	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	609	GLU	-1	-0.839	-0.909	24.815	-0.059	-0.059	0.000	0.000	0.000	0.000
93	A	610	TYR	0	0.033	0.004	21.820	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	611	SER	0	-0.082	-0.043	20.267	0.014	0.014	0.000	0.000	0.000	0.000
95	A	612	ALA	0	0.057	0.022	23.051	0.010	0.010	0.000	0.000	0.000	0.000
96	A	613	THR	0	-0.009	0.000	25.101	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	614	ASP	-1	-0.911	-0.954	25.193	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	615	ASN	0	0.077	0.058	18.198	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	616	TYR	0	0.054	0.007	19.787	0.001	0.001	0.000	0.000	0.000	0.000
100	A	617	THR	0	-0.029	0.004	15.795	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	618	LEU	0	-0.025	-0.013	18.361	0.022	0.022	0.000	0.000	0.000	0.000
102	A	619	GLN	0	-0.025	-0.033	19.483	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	620	ILE	0	-0.037	-0.024	22.059	0.000	0.000	0.000	0.000	0.000	0.000
104	A	621	ASN	0	0.083	0.047	24.931	0.010	0.010	0.000	0.000	0.000	0.000
105	A	622	PRO	0	-0.004	-0.009	28.002	0.001	0.001	0.000	0.000	0.000	0.000
106	A	623	ASN	0	-0.040	-0.027	30.397	0.003	0.003	0.000	0.000	0.000	0.000
107	A	624	SER	0	0.028	-0.005	30.164	0.001	0.001	0.000	0.000	0.000	0.000
108	A	625	GLY	0	-0.081	-0.047	32.281	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	626	ILE	0	0.008	0.011	35.302	0.002	0.002	0.000	0.000	0.000	0.000
110	A	627	ASN	0	0.011	0.016	34.393	0.004	0.004	0.000	0.000	0.000	0.000
111	A	628	PRO	0	0.034	0.003	36.011	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	629	ASP	-1	-0.852	-0.926	35.640	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	630	HIS	0	0.009	0.035	31.872	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	631	LEU	0	-0.017	-0.011	30.903	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	632	SER	0	-0.005	0.042	30.412	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	633	TYR	0	0.020	-0.024	29.763	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	634	PHE	0	-0.006	-0.002	25.634	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	635	LYS	1	0.917	0.979	25.644	0.065	0.065	0.000	0.000	0.000	0.000
119	A	636	PHE	0	0.016	-0.025	26.140	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	637	ILE	0	0.043	-0.005	22.124	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	638	GLY	0	0.016	0.019	21.749	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	639	ARG	1	0.771	0.858	21.454	0.081	0.081	0.000	0.000	0.000	0.000
123	A	640	VAL	0	-0.008	0.001	21.276	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	641	ALA	0	0.046	0.019	17.709	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	642	GLY	0	0.032	0.013	17.443	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	643	MET	0	-0.072	-0.033	18.718	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	644	ALA	0	0.051	0.044	16.586	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	645	VAL	0	0.046	0.030	13.160	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	646	TYR	0	-0.057	-0.043	15.299	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	647	HIS	1	0.693	0.831	18.039	0.195	0.195	0.000	0.000	0.000	0.000
131	A	648	GLY	0	-0.046	-0.015	14.335	0.005	0.005	0.000	0.000	0.000	0.000
132	A	649	LYS	1	0.812	0.904	15.193	0.255	0.255	0.000	0.000	0.000	0.000
133	A	650	LEU	0	0.012	0.015	11.308	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	651	LEU	0	-0.026	-0.019	14.922	0.055	0.055	0.000	0.000	0.000	0.000
135	A	652	ASP	-1	-0.891	-0.949	15.288	-0.311	-0.311	0.000	0.000	0.000	0.000
136	A	653	GLY	0	0.067	0.022	15.829	0.043	0.043	0.000	0.000	0.000	0.000
137	A	654	PHE	0	-0.020	0.014	10.388	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	655	PHE	0	0.008	0.015	14.696	0.043	0.043	0.000	0.000	0.000	0.000
139	A	656	ILE	0	0.030	0.024	14.689	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	657	ARG	1	1.021	0.999	10.742	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	658	PRO	0	0.010	-0.003	14.550	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	659	PHE	0	0.068	0.031	16.551	0.011	0.011	0.000	0.000	0.000	0.000
143	A	660	TYR	0	0.082	0.032	12.703	0.009	0.009	0.000	0.000	0.000	0.000
144	A	661	LYS	1	0.822	0.894	14.673	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	662	MET	0	0.040	0.037	16.142	0.014	0.014	0.000	0.000	0.000	0.000
146	A	663	MET	0	-0.046	-0.001	15.612	0.004	0.004	0.000	0.000	0.000	0.000
147	A	664	LEU	0	-0.044	-0.019	12.353	0.012	0.012	0.000	0.000	0.000	0.000
148	A	665	HIS	0	-0.102	-0.045	16.933	0.012	0.012	0.000	0.000	0.000	0.000
149	A	666	LYS	1	0.867	0.935	13.325	-0.054	-0.054	0.000	0.000	0.000	0.000
150	A	667	PRO	0	0.027	0.005	19.220	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	668	ILE	0	-0.010	0.000	19.464	0.004	0.004	0.000	0.000	0.000	0.000
152	A	669	THR	0	-0.048	-0.034	19.823	0.009	0.009	0.000	0.000	0.000	0.000
153	A	670	LEU	0	0.073	0.022	21.799	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	671	HIS	0	0.021	0.007	16.264	0.003	0.003	0.000	0.000	0.000	0.000
155	A	672	ASP	-1	-0.794	-0.874	16.984	0.025	0.025	0.000	0.000	0.000	0.000
156	A	673	MET	0	0.008	0.002	18.551	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	674	GLU	-1	-0.942	-0.947	17.450	0.078	0.078	0.000	0.000	0.000	0.000
158	A	675	SER	0	-0.095	-0.047	14.851	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	676	VAL	0	-0.081	-0.042	16.876	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	677	ASP	-1	-0.784	-0.907	19.502	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	678	SER	0	0.035	0.007	20.489	0.012	0.012	0.000	0.000	0.000	0.000
162	A	679	GLU	-1	-0.930	-0.956	22.827	0.007	0.007	0.000	0.000	0.000	0.000
163	A	680	TYR	0	0.017	0.008	25.880	0.004	0.004	0.000	0.000	0.000	0.000
164	A	681	TYR	0	-0.051	-0.034	22.169	0.002	0.002	0.000	0.000	0.000	0.000
165	A	682	ASN	0	0.047	0.003	24.639	0.011	0.011	0.000	0.000	0.000	0.000
166	A	683	SER	0	0.027	0.029	27.060	0.003	0.003	0.000	0.000	0.000	0.000
167	A	684	LEU	0	-0.008	-0.013	27.041	0.001	0.001	0.000	0.000	0.000	0.000
168	A	685	ARG	1	0.801	0.910	24.991	-0.064	-0.064	0.000	0.000	0.000	0.000
169	A	686	TRP	0	0.063	0.032	28.176	0.003	0.003	0.000	0.000	0.000	0.000
170	A	687	ILE	0	-0.024	0.012	31.575	0.001	0.001	0.000	0.000	0.000	0.000
171	A	688	LEU	0	-0.061	-0.051	28.066	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	689	GLU	-1	-0.949	-0.977	28.759	0.066	0.066	0.000	0.000	0.000	0.000
173	A	690	ASN	0	-0.023	-0.005	33.135	0.000	0.000	0.000	0.000	0.000	0.000
174	A	691	ASP	-1	-0.846	-0.922	36.248	0.028	0.028	0.000	0.000	0.000	0.000
175	A	692	PRO	0	-0.013	-0.001	37.055	0.000	0.000	0.000	0.000	0.000	0.000
176	A	693	THR	0	-0.005	-0.013	39.016	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	694	GLU	-1	-0.930	-0.959	41.805	0.021	0.021	0.000	0.000	0.000	0.000
178	A	695	LEU	0	-0.034	-0.013	38.151	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	696	ASP	-1	-0.852	-0.927	42.207	0.007	0.007	0.000	0.000	0.000	0.000
180	A	697	LEU	0	0.068	0.038	36.613	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	698	ARG	1	0.851	0.934	40.289	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	699	PHE	0	-0.087	-0.036	37.517	0.000	0.000	0.000	0.000	0.000	0.000
183	A	700	ILE	0	0.007	-0.021	38.802	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	701	ILE	0	-0.051	-0.030	32.419	0.001	0.001	0.000	0.000	0.000	0.000
185	A	702	ASP	-1	-0.849	-0.928	36.403	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	703	GLU	-1	-0.890	-0.920	34.638	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	704	GLU	-1	-0.812	-0.851	34.655	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	705	LEU	0	-0.071	-0.038	34.768	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	706	PHE	0	-0.022	-0.024	35.993	0.001	0.001	0.000	0.000	0.000	0.000
190	A	707	GLY	0	-0.006	0.005	37.977	0.001	0.001	0.000	0.000	0.000	0.000
191	A	708	GLN	0	-0.043	-0.001	39.813	0.002	0.002	0.000	0.000	0.000	0.000
192	A	709	THR	0	0.044	-0.052	39.240	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	710	HIS	1	0.743	0.874	38.813	0.019	0.019	0.000	0.000	0.000	0.000
194	A	711	GLN	0	0.064	0.013	39.533	0.001	0.001	0.000	0.000	0.000	0.000
195	A	712	HIS	0	-0.061	-0.034	35.944	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	713	GLU	-1	-0.834	-0.824	38.690	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	714	LEU	0	-0.106	-0.042	33.906	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	715	LYS	1	0.840	0.919	37.114	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	716	ASN	0	0.030	-0.002	39.887	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	717	GLY	0	0.011	0.011	43.583	0.001	0.001	0.000	0.000	0.000	0.000
201	A	718	GLY	0	0.091	-0.023	42.676	0.000	0.000	0.000	0.000	0.000	0.000
202	A	719	SER	0	-0.064	-0.053	43.047	0.001	0.001	0.000	0.000	0.000	0.000
203	A	720	GLU	-1	-0.956	-0.962	44.762	0.005	0.005	0.000	0.000	0.000	0.000
204	A	721	ILE	0	-0.044	-0.020	42.317	0.002	0.002	0.000	0.000	0.000	0.000
205	A	722	VAL	0	0.075	0.030	42.997	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	723	VAL	0	-0.078	-0.030	36.874	0.001	0.001	0.000	0.000	0.000	0.000
207	A	724	THR	0	-0.001	-0.018	40.025	0.001	0.001	0.000	0.000	0.000	0.000
208	A	725	ASN	0	0.031	-0.040	38.381	0.002	0.002	0.000	0.000	0.000	0.000
209	A	726	LYS	1	0.875	0.953	38.627	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	727	ASN	0	0.005	0.022	38.708	0.003	0.003	0.000	0.000	0.000	0.000
211	A	728	LYS	1	0.913	0.980	34.311	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	729	LYS	1	0.977	0.983	28.791	-0.049	-0.049	0.000	0.000	0.000	0.000
213	A	730	GLU	-1	-0.830	-0.928	31.885	0.012	0.012	0.000	0.000	0.000	0.000
214	A	731	TYR	0	0.049	0.027	33.312	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	732	ILE	0	0.036	0.016	28.265	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	733	TYR	0	-0.060	-0.034	28.197	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	734	LEU	0	-0.022	-0.011	29.082	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	735	VAL	0	0.056	0.033	29.055	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	736	ILE	0	-0.022	0.007	24.150	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	737	GLN	0	-0.020	-0.023	26.104	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	738	TRP	0	-0.007	0.014	27.831	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	739	ARG	1	0.930	0.977	23.899	0.036	0.036	0.000	0.000	0.000	0.000
223	A	740	PHE	0	-0.021	-0.019	21.805	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	741	VAL	0	-0.030	-0.029	23.741	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	742	ASN	0	-0.004	-0.017	26.122	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	743	ARG	1	0.927	0.973	29.600	0.030	0.030	0.000	0.000	0.000	0.000
227	A	744	ILE	0	0.009	0.020	24.288	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	745	GLN	0	0.017	0.008	26.450	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	746	LYS	1	0.958	0.963	28.354	0.033	0.033	0.000	0.000	0.000	0.000
230	A	747	GLN	0	0.067	0.049	27.499	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	748	MET	0	-0.013	-0.005	19.674	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	749	ALA	0	-0.048	-0.023	24.500	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	750	ALA	0	0.051	0.029	26.719	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	751	PHE	0	0.030	0.017	18.652	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	752	LYS	1	0.855	0.914	20.869	0.057	0.057	0.000	0.000	0.000	0.000
236	A	753	GLU	-1	-0.906	-0.939	22.855	-0.070	-0.070	0.000	0.000	0.000	0.000
237	A	754	GLY	0	0.017	0.005	25.045	0.000	0.000	0.000	0.000	0.000	0.000
238	A	755	PHE	0	-0.002	-0.003	15.221	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	756	PHE	0	-0.027	-0.045	18.221	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	757	GLU	-1	-0.823	-0.872	22.232	-0.082	-0.082	0.000	0.000	0.000	0.000
241	A	758	LEU	0	-0.100	-0.042	20.771	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	759	ILE	0	-0.072	-0.027	16.025	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	760	PRO	0	0.030	0.017	18.574	0.008	0.008	0.000	0.000	0.000	0.000
244	A	761	GLN	0	0.024	0.008	18.505	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	762	ASP	-1	-0.932	-0.980	18.338	-0.052	-0.052	0.000	0.000	0.000	0.000
246	A	763	LEU	0	-0.010	0.004	15.532	0.010	0.010	0.000	0.000	0.000	0.000
247	A	764	ILE	0	0.021	-0.008	12.856	0.000	0.000	0.000	0.000	0.000	0.000
248	A	765	LYS	1	0.908	0.970	12.965	0.029	0.029	0.000	0.000	0.000	0.000
249	A	766	ILE	0	-0.034	0.002	10.688	0.035	0.035	0.000	0.000	0.000	0.000
250	A	767	PHE	0	-0.059	-0.022	7.106	0.046	0.046	0.000	0.000	0.000	0.000
251	A	768	ASP	-1	-0.830	-0.908	7.068	0.140	0.140	0.000	0.000	0.000	0.000
252	A	769	GLU	-1	-0.831	-0.955	9.134	-0.051	-0.051	0.000	0.000	0.000	0.000
253	A	770	ASN	0	-0.006	-0.009	5.341	-0.085	-0.085	0.000	0.000	0.000	0.000
254	A	771	GLU	-1	-0.821	-0.902	3.835	0.273	0.388	0.001	-0.037	-0.080	0.000
255	A	772	LEU	0	-0.052	-0.012	5.754	-0.151	-0.151	0.000	0.000	0.000	0.000
256	A	773	GLU	-1	-0.863	-0.944	8.371	-0.532	-0.532	0.000	0.000	0.000	0.000
257	A	774	LEU	0	-0.040	0.001	3.015	-0.790	-0.167	0.161	-0.281	-0.503	-0.001
258	A	775	LEU	0	-0.105	-0.066	7.140	0.071	0.071	0.000	0.000	0.000	0.000
259	A	776	MET	0	-0.059	-0.027	8.772	0.080	0.080	0.000	0.000	0.000	0.000
260	A	777	SER	0	0.024	0.000	10.921	0.064	0.064	0.000	0.000	0.000	0.000
261	A	778	GLY	0	-0.037	0.008	8.473	0.044	0.044	0.000	0.000	0.000	0.000
262	A	779	LEU	0	0.004	-0.004	6.049	-0.137	-0.137	0.000	0.000	0.000	0.000
263	A	780	GLY	0	0.017	-0.003	8.569	0.112	0.112	0.000	0.000	0.000	0.000
264	A	781	ASP	-1	-0.918	-0.965	11.755	-0.447	-0.447	0.000	0.000	0.000	0.000
265	A	782	VAL	0	0.017	0.016	13.754	0.024	0.024	0.000	0.000	0.000	0.000
266	A	783	ASP	-1	-0.863	-0.931	17.003	-0.144	-0.144	0.000	0.000	0.000	0.000
267	A	784	VAL	0	0.011	-0.017	19.499	0.017	0.017	0.000	0.000	0.000	0.000
268	A	785	ASN	0	-0.035	-0.020	21.895	0.022	0.022	0.000	0.000	0.000	0.000
269	A	786	ASP	-1	-0.774	-0.885	23.707	-0.100	-0.100	0.000	0.000	0.000	0.000
270	A	787	TRP	0	-0.009	0.009	18.849	0.005	0.005	0.000	0.000	0.000	0.000
271	A	788	ARG	1	0.922	0.967	24.530	0.069	0.069	0.000	0.000	0.000	0.000
272	A	789	GLU	-1	-0.961	-0.989	27.154	-0.065	-0.065	0.000	0.000	0.000	0.000
273	A	790	HIS	1	0.802	0.908	27.844	0.085	0.085	0.000	0.000	0.000	0.000
274	A	791	THR	0	-0.027	-0.006	27.509	0.002	0.002	0.000	0.000	0.000	0.000
275	A	792	LYS	1	0.901	0.955	29.658	0.043	0.043	0.000	0.000	0.000	0.000
276	A	793	TYR	0	0.060	0.026	30.533	0.001	0.001	0.000	0.000	0.000	0.000
277	A	794	LYS	1	0.948	0.961	34.153	0.012	0.012	0.000	0.000	0.000	0.000
278	A	795	ASN	0	0.001	0.001	36.421	0.001	0.001	0.000	0.000	0.000	0.000
279	A	796	GLY	0	0.068	0.041	38.998	0.002	0.002	0.000	0.000	0.000	0.000
280	A	797	TYR	0	-0.069	-0.021	32.710	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	798	SER	0	0.026	-0.004	36.142	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	799	ALA	0	0.028	0.017	33.493	0.001	0.001	0.000	0.000	0.000	0.000
283	A	800	ASN	0	-0.028	-0.024	34.225	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	801	HIS	0	0.023	0.031	35.458	0.001	0.001	0.000	0.000	0.000	0.000
285	A	802	GLN	0	0.056	0.036	33.928	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	803	VAL	0	0.023	0.012	31.558	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	804	ILE	0	-0.003	0.011	30.446	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	805	GLN	0	0.010	-0.007	29.850	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	806	TRP	0	-0.054	-0.025	29.605	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	807	PHE	0	0.059	0.021	23.979	0.000	0.000	0.000	0.000	0.000	0.000
291	A	808	TRP	0	0.004	-0.010	23.436	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	809	LYS	1	0.896	0.967	24.929	0.019	0.019	0.000	0.000	0.000	0.000
293	A	810	ALA	0	0.037	0.015	23.222	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	811	VAL	0	0.049	0.014	20.027	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	812	LEU	0	-0.078	-0.041	19.928	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	813	MET	0	-0.051	-0.022	20.823	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	814	MET	0	-0.054	0.000	16.842	0.008	0.008	0.000	0.000	0.000	0.000
298	A	815	ASP	-1	-0.870	-0.932	12.693	-0.054	-0.054	0.000	0.000	0.000	0.000
299	A	816	SER	0	0.036	-0.015	11.119	0.047	0.047	0.000	0.000	0.000	0.000
300	A	817	GLU	-1	-0.891	-0.950	7.808	-0.333	-0.333	0.000	0.000	0.000	0.000
301	A	818	LYS	1	0.910	0.969	10.609	0.007	0.007	0.000	0.000	0.000	0.000
302	A	819	ARG	1	0.867	0.948	13.900	0.155	0.155	0.000	0.000	0.000	0.000
303	A	820	ILE	0	0.026	0.021	10.746	0.019	0.019	0.000	0.000	0.000	0.000
304	A	821	ARG	1	0.861	0.931	11.284	-0.153	-0.153	0.000	0.000	0.000	0.000
305	A	822	LEU	0	-0.001	0.015	14.559	0.014	0.014	0.000	0.000	0.000	0.000
306	A	823	LEU	0	-0.004	0.000	16.949	0.009	0.009	0.000	0.000	0.000	0.000
307	A	824	GLN	0	-0.021	-0.016	13.206	0.013	0.013	0.000	0.000	0.000	0.000
308	A	825	PHE	0	-0.049	-0.014	17.460	0.007	0.007	0.000	0.000	0.000	0.000
309	A	826	VAL	0	-0.051	-0.026	19.698	0.003	0.003	0.000	0.000	0.000	0.000
310	A	827	THR	0	-0.022	-0.035	20.168	0.000	0.000	0.000	0.000	0.000	0.000
311	A	828	GLY	0	0.016	0.025	20.373	0.000	0.000	0.000	0.000	0.000	0.000
312	A	829	THR	0	-0.001	-0.013	17.443	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	830	SER	0	-0.056	-0.027	12.310	0.005	0.005	0.000	0.000	0.000	0.000
314	A	831	ARG	1	0.847	0.927	9.982	0.392	0.392	0.000	0.000	0.000	0.000
315	A	832	VAL	0	0.054	0.026	16.708	0.024	0.024	0.000	0.000	0.000	0.000
316	A	833	PRO	0	-0.001	0.025	19.732	-0.017	-0.017	0.000	0.000	0.000	0.000
317	A	834	MET	0	-0.015	-0.010	22.491	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	835	ASN	0	-0.019	-0.032	23.559	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	836	GLY	0	0.021	0.033	23.170	0.004	0.004	0.000	0.000	0.000	0.000
320	A	837	PHE	0	-0.001	-0.032	20.153	0.009	0.009	0.000	0.000	0.000	0.000
321	A	838	ALA	0	-0.078	-0.031	25.332	0.010	0.010	0.000	0.000	0.000	0.000
322	A	839	GLU	-1	-0.933	-0.960	27.012	-0.067	-0.067	0.000	0.000	0.000	0.000
323	A	840	LEU	0	-0.040	-0.017	22.958	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	841	TYR	0	-0.027	-0.007	26.048	0.011	0.011	0.000	0.000	0.000	0.000
325	A	842	GLY	0	0.025	0.018	26.319	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	843	SER	0	-0.007	-0.020	28.328	0.000	0.000	0.000	0.000	0.000	0.000
327	A	844	ASN	0	-0.028	-0.003	29.899	0.002	0.002	0.000	0.000	0.000	0.000
328	A	845	GLY	0	0.033	0.023	31.729	0.001	0.001	0.000	0.000	0.000	0.000
329	A	846	PRO	0	0.003	0.011	30.643	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	847	GLN	0	-0.054	-0.025	29.253	0.008	0.008	0.000	0.000	0.000	0.000
331	A	848	SER	0	-0.012	-0.010	28.496	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	849	PHE	0	0.100	0.049	22.760	0.005	0.005	0.000	0.000	0.000	0.000
333	A	850	THR	0	-0.044	-0.033	27.302	0.001	0.001	0.000	0.000	0.000	0.000
334	A	851	VAL	0	-0.003	0.009	27.886	0.003	0.003	0.000	0.000	0.000	0.000
335	A	852	GLU	-1	-0.925	-0.980	30.358	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	853	GLN	0	-0.076	-0.036	32.764	0.004	0.004	0.000	0.000	0.000	0.000
337	A	854	TRP	0	0.051	0.007	31.341	0.002	0.002	0.000	0.000	0.000	0.000
338	A	855	GLY	0	-0.011	0.007	34.328	0.002	0.002	0.000	0.000	0.000	0.000
339	A	856	THR	0	0.007	-0.015	35.876	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	857	PRO	0	0.039	0.015	34.132	0.003	0.003	0.000	0.000	0.000	0.000
341	A	858	GLU	-1	-0.850	-0.922	33.298	0.033	0.033	0.000	0.000	0.000	0.000
342	A	859	LYS	1	0.886	0.951	32.164	-0.029	-0.029	0.000	0.000	0.000	0.000
343	A	860	LEU	0	0.055	0.063	25.355	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	861	PRO	0	0.005	0.002	25.209	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	862	ARG	1	0.936	0.980	26.573	-0.025	-0.025	0.000	0.000	0.000	0.000
346	A	863	ALA	0	0.042	0.016	24.689	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	864	HIS	0	-0.078	-0.022	26.611	0.005	0.005	0.000	0.000	0.000	0.000
348	A	865	THR	0	0.057	0.013	23.052	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	866	CYS	0	0.030	0.031	25.583	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	867	PHE	0	-0.026	-0.033	28.238	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	868	ASN	0	-0.016	0.001	25.380	0.000	0.000	0.000	0.000	0.000	0.000
352	A	869	ARG	1	0.914	0.960	26.610	0.002	0.002	0.000	0.000	0.000	0.000
353	A	870	LEU	0	-0.006	-0.010	24.709	0.005	0.005	0.000	0.000	0.000	0.000
354	A	871	ASP	-1	-0.878	-0.938	27.635	0.004	0.004	0.000	0.000	0.000	0.000
355	A	872	LEU	0	0.008	-0.017	27.551	0.005	0.005	0.000	0.000	0.000	0.000
356	A	873	PRO	0	0.019	0.020	29.917	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	874	PRO	0	0.004	0.012	32.414	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	875	TYR	0	-0.068	-0.091	28.703	0.001	0.001	0.000	0.000	0.000	0.000
359	A	876	GLU	-1	-0.880	-0.959	33.487	0.008	0.008	0.000	0.000	0.000	0.000
360	A	877	SER	0	-0.011	-0.016	33.217	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	878	PHE	0	-0.014	-0.017	25.159	0.000	0.000	0.000	0.000	0.000	0.000
362	A	879	GLU	-1	-0.914	-0.962	27.910	0.034	0.034	0.000	0.000	0.000	0.000
363	A	880	GLU	-1	-0.863	-0.917	27.870	0.045	0.045	0.000	0.000	0.000	0.000
364	A	881	LEU	0	-0.064	-0.024	26.057	0.004	0.004	0.000	0.000	0.000	0.000
365	A	882	TRP	0	-0.080	-0.042	19.258	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	883	ASP	-1	-0.802	-0.912	23.562	0.062	0.062	0.000	0.000	0.000	0.000
367	A	884	LYS	1	0.833	0.926	24.235	-0.034	-0.034	0.000	0.000	0.000	0.000
368	A	885	LEU	0	-0.006	-0.008	21.820	0.005	0.005	0.000	0.000	0.000	0.000
369	A	886	GLN	0	-0.002	-0.002	17.016	-0.019	-0.019	0.000	0.000	0.000	0.000
370	A	887	MET	0	0.010	0.012	19.727	0.018	0.018	0.000	0.000	0.000	0.000
371	A	888	ALA	0	0.009	-0.002	21.362	0.014	0.014	0.000	0.000	0.000	0.000
372	A	889	ILE	0	-0.031	-0.012	16.139	0.008	0.008	0.000	0.000	0.000	0.000
373	A	890	GLU	-1	-0.956	-0.995	15.639	0.201	0.201	0.000	0.000	0.000	0.000
374	A	891	ASN	0	-0.100	-0.037	16.927	0.053	0.053	0.000	0.000	0.000	0.000
375	A	892	THR	0	-0.030	0.005	18.443	-0.018	-0.018	0.000	0.000	0.000	0.000
376	A	893	GLN	0	0.007	-0.014	15.321	0.021	0.021	0.000	0.000	0.000	0.000
377	A	894	GLY	0	0.013	0.033	14.713	-0.027	-0.027	0.000	0.000	0.000	0.000
378	A	895	PHE	0	-0.008	-0.015	12.340	0.057	0.057	0.000	0.000	0.000	0.000

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