FMO DATABASE

FMODB ID: ZN6GN

Calculation Name: 5DZ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DZ9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8E589

Base Structure: X-ray

Registration Date: 2023-09-26

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	334
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4607787.924291
FMO2-HF: Nuclear repulsion	4480313.014099
FMO2-HF: Total energy	-127474.910192
FMO2-MP2: Total energy	-127856.441364

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:-5:VAL)

Summations of interaction energy for fragment #1(A:-5:VAL)

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.
-7.945	-0.381	1.626	-2.8	-6.389	-0.009

Interaction energy analysis for fragmet #1(A:-5:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.017

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	-3	PHE	0	0.007	0.004	3.016	-1.419	0.556	0.035	-0.841	-1.169	0.001
4	A	-2	GLN	0	-0.006	-0.004	2.675	-1.856	-0.386	0.319	-0.564	-1.224	-0.002
5	A	-1	GLY	0	0.061	0.022	4.143	0.322	0.460	0.002	-0.005	-0.135	0.000
6	A	0	PRO	0	-0.014	0.004	6.292	0.101	0.101	0.000	0.000	0.000	0.000
7	A	554	PRO	0	0.038	0.035	8.579	0.070	0.070	0.000	0.000	0.000	0.000
8	A	555	THR	0	-0.048	-0.029	11.577	0.020	0.020	0.000	0.000	0.000	0.000
9	A	556	LYS	1	0.830	0.897	14.834	0.282	0.282	0.000	0.000	0.000	0.000
10	A	557	LYS	1	0.935	0.969	18.487	0.281	0.281	0.000	0.000	0.000	0.000
11	A	558	VAL	0	0.061	0.029	21.592	0.003	0.003	0.000	0.000	0.000	0.000
12	A	559	LEU	0	-0.062	-0.017	24.155	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	560	ASP	-1	-0.751	-0.866	27.533	-0.124	-0.124	0.000	0.000	0.000	0.000
14	A	561	GLU	-1	-0.871	-0.957	30.648	-0.112	-0.112	0.000	0.000	0.000	0.000
15	A	562	ASN	0	-0.099	-0.031	32.863	0.006	0.006	0.000	0.000	0.000	0.000
16	A	563	GLY	0	-0.002	0.006	28.553	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	564	GLN	0	0.008	0.001	27.474	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	565	SER	0	-0.074	-0.031	24.898	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	566	ILE	0	-0.007	-0.022	26.870	0.009	0.009	0.000	0.000	0.000	0.000
20	A	567	ASN	0	-0.009	-0.023	22.901	0.011	0.011	0.000	0.000	0.000	0.000
21	A	568	GLY	0	0.003	0.004	26.786	0.004	0.004	0.000	0.000	0.000	0.000
22	A	569	LYS	1	0.883	0.969	29.081	0.151	0.151	0.000	0.000	0.000	0.000
23	A	570	SER	0	0.061	0.033	32.155	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	571	VAL	0	-0.020	-0.022	32.759	0.001	0.001	0.000	0.000	0.000	0.000
25	A	572	LEU	0	0.009	0.014	35.769	0.002	0.002	0.000	0.000	0.000	0.000
26	A	573	PRO	0	0.008	-0.006	37.503	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	574	ASN	0	-0.058	-0.022	38.445	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	575	ALA	0	-0.015	0.017	34.641	0.001	0.001	0.000	0.000	0.000	0.000
29	A	576	THR	0	-0.019	-0.017	31.792	0.002	0.002	0.000	0.000	0.000	0.000
30	A	577	LEU	0	0.003	0.000	28.414	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	578	ASP	-1	-0.815	-0.912	28.017	-0.136	-0.136	0.000	0.000	0.000	0.000
32	A	579	TYR	0	0.009	-0.023	22.865	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	580	VAL	0	-0.033	-0.010	19.861	0.006	0.006	0.000	0.000	0.000	0.000
34	A	581	ALA	0	0.008	0.003	17.626	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	582	LYS	1	0.789	0.919	13.338	0.468	0.468	0.000	0.000	0.000	0.000
36	A	583	GLN	0	0.103	0.083	11.594	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	584	ASN	0	-0.109	-0.063	8.445	0.164	0.164	0.000	0.000	0.000	0.000
38	A	585	PHE	0	0.042	0.000	6.981	-0.113	-0.113	0.000	0.000	0.000	0.000
39	A	586	SER	0	-0.012	0.014	6.710	0.002	0.002	0.000	0.000	0.000	0.000
40	A	587	GLN	0	0.042	0.015	2.971	-0.297	0.564	0.129	-0.180	-0.810	0.000
41	A	588	TYR	0	-0.085	-0.078	2.752	-2.740	-0.239	1.119	-1.096	-2.523	-0.008
42	A	589	LYS	1	0.960	0.990	4.270	0.327	0.375	0.000	-0.007	-0.042	0.000
43	A	590	GLY	0	-0.049	-0.016	6.900	0.131	0.131	0.000	0.000	0.000	0.000
44	A	591	ILE	0	0.018	0.023	3.366	-0.133	0.183	0.020	-0.061	-0.275	0.000
45	A	592	LYS	1	0.848	0.898	6.795	-1.060	-1.060	0.000	0.000	0.000	0.000
46	A	593	ALA	0	0.025	0.027	7.301	0.123	0.123	0.000	0.000	0.000	0.000
47	A	594	SER	0	0.086	0.043	8.744	-0.116	-0.116	0.000	0.000	0.000	0.000
48	A	595	ALA	0	0.052	0.006	11.871	-0.069	-0.069	0.000	0.000	0.000	0.000
49	A	596	GLU	-1	-0.941	-0.968	13.938	0.150	0.150	0.000	0.000	0.000	0.000
50	A	597	ALA	0	0.010	0.002	9.213	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	598	ILE	0	-0.040	-0.025	10.741	-0.110	-0.110	0.000	0.000	0.000	0.000
52	A	599	ALA	0	-0.018	-0.008	12.269	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	600	LYS	1	0.905	0.961	12.006	0.039	0.039	0.000	0.000	0.000	0.000
54	A	601	GLY	0	-0.037	0.002	13.792	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	602	PHE	0	-0.012	-0.016	8.983	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	603	ALA	0	-0.006	-0.003	12.726	0.057	0.057	0.000	0.000	0.000	0.000
57	A	604	PHE	0	-0.013	0.000	13.090	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	605	VAL	0	0.023	0.006	15.239	0.049	0.049	0.000	0.000	0.000	0.000
59	A	606	ASP	-1	-0.759	-0.858	17.271	-0.273	-0.273	0.000	0.000	0.000	0.000
60	A	607	GLN	0	0.018	-0.022	20.001	0.020	0.020	0.000	0.000	0.000	0.000
61	A	608	PRO	0	-0.028	0.006	22.157	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	609	ASN	0	0.022	0.002	25.246	0.001	0.001	0.000	0.000	0.000	0.000
63	A	610	GLU	-1	-0.874	-0.951	27.788	-0.141	-0.141	0.000	0.000	0.000	0.000
64	A	611	ALA	0	0.003	0.004	30.872	0.008	0.008	0.000	0.000	0.000	0.000
65	A	612	LEU	0	-0.084	-0.020	27.254	0.005	0.005	0.000	0.000	0.000	0.000
66	A	613	ALA	0	0.007	-0.013	31.135	0.002	0.002	0.000	0.000	0.000	0.000
67	A	614	GLU	-1	-0.903	-0.945	31.290	-0.110	-0.110	0.000	0.000	0.000	0.000
68	A	615	LEU	0	-0.048	-0.013	25.276	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	616	THR	0	-0.031	-0.019	29.521	0.010	0.010	0.000	0.000	0.000	0.000
70	A	617	VAL	0	0.003	-0.010	24.520	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	618	LYS	1	0.885	0.945	26.697	0.150	0.150	0.000	0.000	0.000	0.000
72	A	619	SER	0	-0.003	-0.007	24.868	0.006	0.006	0.000	0.000	0.000	0.000
73	A	620	ILE	0	0.017	0.010	19.562	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	621	LYS	1	0.958	0.983	20.420	0.139	0.139	0.000	0.000	0.000	0.000
75	A	622	ALA	0	0.053	0.042	16.449	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	623	SER	0	-0.033	-0.019	14.524	0.023	0.023	0.000	0.000	0.000	0.000
77	A	624	ASN	0	-0.042	-0.021	17.223	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	625	GLY	0	-0.029	-0.013	19.038	0.015	0.015	0.000	0.000	0.000	0.000
79	A	626	ASP	-1	-0.801	-0.850	20.124	-0.063	-0.063	0.000	0.000	0.000	0.000
80	A	627	ASP	-1	-0.860	-0.910	21.181	-0.121	-0.121	0.000	0.000	0.000	0.000
81	A	628	VAL	0	-0.007	-0.020	17.994	0.009	0.009	0.000	0.000	0.000	0.000
82	A	629	SER	0	-0.024	-0.027	21.113	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	630	SER	0	0.005	0.003	23.447	0.000	0.000	0.000	0.000	0.000	0.000
84	A	631	LEU	0	0.008	0.003	19.546	0.009	0.009	0.000	0.000	0.000	0.000
85	A	632	LEU	0	-0.050	-0.025	17.451	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	633	GLU	-1	-0.954	-0.994	21.210	-0.078	-0.078	0.000	0.000	0.000	0.000
87	A	634	MET	0	-0.009	0.016	22.032	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	635	ARG	1	0.938	0.968	22.464	0.132	0.132	0.000	0.000	0.000	0.000
89	A	636	HIS	0	-0.008	-0.037	24.402	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	637	VAL	0	-0.046	0.003	24.975	0.011	0.011	0.000	0.000	0.000	0.000
91	A	638	LEU	0	0.084	0.021	27.560	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	639	SER	0	0.016	0.012	27.342	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	640	LYS	1	1.000	0.988	22.675	0.171	0.171	0.000	0.000	0.000	0.000
94	A	641	ASP	-1	-0.905	-0.948	25.225	-0.116	-0.116	0.000	0.000	0.000	0.000
95	A	642	THR	0	-0.061	-0.026	28.145	0.010	0.010	0.000	0.000	0.000	0.000
96	A	643	LEU	0	-0.025	0.002	22.078	0.004	0.004	0.000	0.000	0.000	0.000
97	A	644	ASP	-1	-0.847	-0.910	24.290	-0.086	-0.086	0.000	0.000	0.000	0.000
98	A	645	GLN	0	0.078	0.004	24.511	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	646	LYS	1	0.939	0.980	19.747	0.067	0.067	0.000	0.000	0.000	0.000
100	A	647	LEU	0	0.019	-0.006	19.322	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	648	GLN	0	-0.051	-0.023	19.748	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	649	SER	0	0.003	-0.003	20.016	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	650	LEU	0	-0.036	-0.008	13.877	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	651	ILE	0	-0.019	-0.024	15.399	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	652	LYS	1	0.955	0.979	16.208	0.117	0.117	0.000	0.000	0.000	0.000
106	A	653	GLU	-1	-0.933	-0.963	15.270	-0.186	-0.186	0.000	0.000	0.000	0.000
107	A	654	ALA	0	-0.054	-0.002	11.961	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	655	GLY	0	0.002	-0.004	12.483	-0.089	-0.089	0.000	0.000	0.000	0.000
109	A	656	ILE	0	-0.058	-0.024	12.755	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	657	SER	0	-0.026	-0.027	16.358	0.047	0.047	0.000	0.000	0.000	0.000
111	A	658	PRO	0	-0.042	-0.012	19.466	0.002	0.002	0.000	0.000	0.000	0.000
112	A	659	VAL	0	-0.022	-0.010	21.665	0.015	0.015	0.000	0.000	0.000	0.000
113	A	660	GLY	0	0.000	-0.005	25.092	0.016	0.016	0.000	0.000	0.000	0.000
114	A	661	GLU	-1	-0.877	-0.907	26.014	-0.132	-0.132	0.000	0.000	0.000	0.000
115	A	662	PHE	0	-0.082	-0.045	21.046	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	663	TYR	0	0.061	0.027	22.768	0.012	0.012	0.000	0.000	0.000	0.000
117	A	664	MET	0	-0.024	-0.020	18.097	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	665	TRP	0	0.012	0.016	18.477	0.020	0.020	0.000	0.000	0.000	0.000
119	A	666	THR	0	0.003	-0.005	17.271	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	667	ALA	0	-0.018	-0.012	16.000	0.023	0.023	0.000	0.000	0.000	0.000
121	A	668	LYS	1	0.856	0.945	17.964	0.090	0.090	0.000	0.000	0.000	0.000
122	A	669	ASP	-1	-0.834	-0.918	19.899	0.017	0.017	0.000	0.000	0.000	0.000
123	A	670	PRO	0	0.012	-0.008	15.514	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	671	GLN	0	0.055	0.029	15.100	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	672	ALA	0	0.032	0.014	16.204	0.019	0.019	0.000	0.000	0.000	0.000
126	A	673	PHE	0	0.025	0.015	13.122	0.001	0.001	0.000	0.000	0.000	0.000
127	A	674	TYR	0	0.040	0.001	8.548	0.029	0.029	0.000	0.000	0.000	0.000
128	A	675	LYS	1	0.824	0.901	12.355	-0.200	-0.200	0.000	0.000	0.000	0.000
129	A	676	ALA	0	-0.028	-0.013	14.792	0.011	0.011	0.000	0.000	0.000	0.000
130	A	677	TYR	0	-0.046	-0.076	13.514	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	678	VAL	0	-0.010	0.015	7.666	0.000	0.000	0.000	0.000	0.000	0.000
132	A	679	GLN	0	0.045	0.036	8.473	-0.095	-0.095	0.000	0.000	0.000	0.000
133	A	680	LYS	1	0.888	0.934	9.797	0.037	0.037	0.000	0.000	0.000	0.000
134	A	681	GLY	0	-0.040	-0.009	8.530	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	682	LEU	0	-0.069	-0.028	9.439	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	683	ASP	-1	-0.751	-0.878	10.485	-0.534	-0.534	0.000	0.000	0.000	0.000
137	A	684	ILE	0	-0.006	-0.001	12.512	0.062	0.062	0.000	0.000	0.000	0.000
138	A	685	THR	0	-0.030	-0.031	15.418	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	686	TYR	0	-0.017	-0.033	15.797	0.043	0.043	0.000	0.000	0.000	0.000
140	A	687	ASN	0	-0.044	-0.025	20.270	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	688	LEU	0	-0.028	-0.023	21.267	0.012	0.012	0.000	0.000	0.000	0.000
142	A	689	SER	0	-0.016	-0.002	25.062	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	690	PHE	0	0.098	0.058	24.906	0.001	0.001	0.000	0.000	0.000	0.000
144	A	691	LYS	1	0.945	0.984	30.267	0.102	0.102	0.000	0.000	0.000	0.000
145	A	692	VAL	0	0.035	0.019	32.797	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	693	LYS	1	0.886	0.955	32.936	0.123	0.123	0.000	0.000	0.000	0.000
147	A	694	LYS	1	1.000	0.997	36.697	0.072	0.072	0.000	0.000	0.000	0.000
148	A	695	GLU	-1	-0.899	-0.965	38.499	-0.089	-0.089	0.000	0.000	0.000	0.000
149	A	696	PHE	0	-0.027	0.005	33.693	0.000	0.000	0.000	0.000	0.000	0.000
150	A	697	THR	0	0.005	0.000	37.990	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	698	LYS	1	0.982	0.992	38.336	0.094	0.094	0.000	0.000	0.000	0.000
152	A	699	GLY	0	0.024	0.024	35.348	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	700	GLN	0	-0.022	-0.014	29.650	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	701	ILE	0	0.044	0.024	28.524	0.000	0.000	0.000	0.000	0.000	0.000
155	A	702	LYS	1	0.918	0.955	25.149	0.202	0.202	0.000	0.000	0.000	0.000
156	A	703	ASN	0	-0.001	-0.012	22.247	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	704	GLY	0	0.030	0.019	19.573	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	705	VAL	0	-0.015	0.006	14.994	0.018	0.018	0.000	0.000	0.000	0.000
159	A	706	ALA	0	0.036	0.016	13.226	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	707	GLN	0	-0.047	-0.037	8.326	0.117	0.117	0.000	0.000	0.000	0.000
161	A	708	ILE	0	0.003	0.010	10.160	-0.088	-0.088	0.000	0.000	0.000	0.000
162	A	709	ASP	-1	-0.743	-0.831	6.279	-0.935	-0.935	0.000	0.000	0.000	0.000
163	A	710	PHE	0	-0.029	-0.026	5.613	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	711	GLY	0	-0.028	-0.027	9.431	0.050	0.050	0.000	0.000	0.000	0.000
165	A	712	ASN	0	0.026	0.024	5.360	0.150	0.150	0.000	0.000	0.000	0.000
166	A	713	GLY	0	0.013	0.022	8.407	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	714	TYR	0	-0.049	-0.022	3.960	-0.309	-0.054	0.002	-0.046	-0.211	0.000
168	A	715	THR	0	0.022	-0.006	9.433	0.101	0.101	0.000	0.000	0.000	0.000
169	A	716	GLY	0	0.001	0.015	12.280	-0.070	-0.070	0.000	0.000	0.000	0.000
170	A	717	ASN	0	-0.039	-0.021	13.941	0.000	0.000	0.000	0.000	0.000	0.000
171	A	718	ILE	0	-0.010	-0.021	17.164	0.014	0.014	0.000	0.000	0.000	0.000
172	A	719	VAL	0	-0.086	-0.020	20.629	0.007	0.007	0.000	0.000	0.000	0.000
173	A	720	VAL	0	0.019	-0.019	23.198	0.007	0.007	0.000	0.000	0.000	0.000
174	A	721	ASN	0	-0.011	-0.011	26.791	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	722	ASP	-1	-0.878	-0.930	30.285	-0.138	-0.138	0.000	0.000	0.000	0.000
176	A	723	LEU	0	-0.027	0.005	33.693	0.002	0.002	0.000	0.000	0.000	0.000
177	A	724	THR	0	-0.068	-0.044	36.162	0.002	0.002	0.000	0.000	0.000	0.000
178	A	725	THR	0	0.041	-0.014	39.672	0.001	0.001	0.000	0.000	0.000	0.000
179	A	726	PRO	0	-0.056	-0.026	42.557	0.001	0.001	0.000	0.000	0.000	0.000
180	A	727	GLU	-1	-0.912	-0.961	45.578	-0.066	-0.066	0.000	0.000	0.000	0.000
181	A	728	VAL	0	-0.020	-0.011	48.807	0.000	0.000	0.000	0.000	0.000	0.000
182	A	729	HIS	1	0.852	0.906	51.912	0.057	0.057	0.000	0.000	0.000	0.000
183	A	730	LYS	1	0.694	0.960	55.768	0.044	0.044	0.000	0.000	0.000	0.000
184	A	731	ASP	-1	-0.779	-0.866	59.420	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	732	VAL	0	-0.029	-0.023	62.465	0.000	0.000	0.000	0.000	0.000	0.000
186	A	733	LEU	0	0.005	0.006	63.869	0.000	0.000	0.000	0.000	0.000	0.000
187	A	734	ASP	-1	-0.829	-0.922	67.893	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	735	LYS	1	0.878	0.943	69.637	0.033	0.033	0.000	0.000	0.000	0.000
189	A	736	GLU	-1	-0.847	-0.935	63.947	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	737	ASP	-1	-0.962	-0.987	64.110	-0.039	-0.039	0.000	0.000	0.000	0.000
191	A	738	GLY	0	-0.086	-0.019	66.094	0.001	0.001	0.000	0.000	0.000	0.000
192	A	739	LYS	1	0.906	0.952	67.097	0.031	0.031	0.000	0.000	0.000	0.000
193	A	740	SER	0	-0.019	-0.038	65.108	0.001	0.001	0.000	0.000	0.000	0.000
194	A	741	ILE	0	-0.032	-0.022	67.160	0.001	0.001	0.000	0.000	0.000	0.000
195	A	742	ASN	0	0.040	0.008	64.618	0.001	0.001	0.000	0.000	0.000	0.000
196	A	743	ASN	0	-0.054	-0.032	66.682	0.000	0.000	0.000	0.000	0.000	0.000
197	A	744	ASP	-1	-0.863	-0.911	70.322	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	745	THR	0	-0.083	-0.066	73.378	0.000	0.000	0.000	0.000	0.000	0.000
199	A	746	VAL	0	0.005	0.011	73.483	0.000	0.000	0.000	0.000	0.000	0.000
200	A	747	LYS	1	0.979	0.998	76.707	0.025	0.025	0.000	0.000	0.000	0.000
201	A	748	LEU	0	0.002	-0.007	79.214	0.000	0.000	0.000	0.000	0.000	0.000
202	A	749	GLY	0	-0.083	-0.039	79.689	0.001	0.001	0.000	0.000	0.000	0.000
203	A	750	ASP	-1	-0.910	-0.954	77.033	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	751	GLU	-1	-0.994	-1.015	73.648	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	752	VAL	0	0.015	0.017	69.883	0.000	0.000	0.000	0.000	0.000	0.000
206	A	753	THR	0	-0.025	-0.032	65.674	0.000	0.000	0.000	0.000	0.000	0.000
207	A	754	TYR	0	-0.040	-0.038	63.782	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	755	LYS	1	0.936	0.984	58.651	0.047	0.047	0.000	0.000	0.000	0.000
209	A	756	LEU	0	-0.014	-0.006	57.575	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	757	GLU	-1	-0.949	-0.980	54.835	-0.053	-0.053	0.000	0.000	0.000	0.000
211	A	758	GLY	0	0.039	0.007	52.710	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	759	TRP	0	0.030	0.021	41.853	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	760	VAL	0	-0.009	-0.003	45.830	0.001	0.001	0.000	0.000	0.000	0.000
214	A	761	VAL	0	-0.002	0.004	42.319	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	762	PRO	0	0.009	0.017	39.730	0.002	0.002	0.000	0.000	0.000	0.000
216	A	763	ALA	0	0.034	0.013	39.900	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	764	ASN	0	-0.045	-0.036	33.006	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	765	ARG	1	0.885	0.958	35.274	0.084	0.084	0.000	0.000	0.000	0.000
219	A	766	GLY	0	-0.009	-0.023	33.366	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	767	TYR	0	-0.011	-0.005	34.198	0.001	0.001	0.000	0.000	0.000	0.000
221	A	768	ASP	-1	-0.812	-0.902	36.995	-0.093	-0.093	0.000	0.000	0.000	0.000
222	A	769	LEU	0	-0.028	-0.013	40.241	0.000	0.000	0.000	0.000	0.000	0.000
223	A	770	PHE	0	0.015	-0.007	41.706	0.001	0.001	0.000	0.000	0.000	0.000
224	A	771	GLU	-1	-0.851	-0.929	45.690	-0.058	-0.058	0.000	0.000	0.000	0.000
225	A	772	TYR	0	-0.014	-0.034	47.393	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	773	LYS	1	0.880	0.959	49.917	0.054	0.054	0.000	0.000	0.000	0.000
227	A	774	PHE	0	0.042	0.025	53.103	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	775	VAL	0	-0.033	-0.023	55.825	0.001	0.001	0.000	0.000	0.000	0.000
229	A	776	ASP	-1	-0.745	-0.851	58.100	-0.042	-0.042	0.000	0.000	0.000	0.000
230	A	777	HIS	0	-0.048	-0.020	58.774	0.002	0.002	0.000	0.000	0.000	0.000
231	A	778	LEU	0	0.019	0.007	63.696	0.000	0.000	0.000	0.000	0.000	0.000
232	A	779	GLN	0	0.067	0.026	66.860	0.000	0.000	0.000	0.000	0.000	0.000
233	A	780	HIS	0	0.049	0.006	69.750	0.000	0.000	0.000	0.000	0.000	0.000
234	A	781	THR	0	-0.058	-0.071	71.819	0.001	0.001	0.000	0.000	0.000	0.000
235	A	782	HIS	0	-0.041	0.023	73.671	0.001	0.001	0.000	0.000	0.000	0.000
236	A	783	ASP	-1	-0.736	-0.822	70.199	-0.032	-0.032	0.000	0.000	0.000	0.000
237	A	784	LEU	0	-0.056	-0.038	72.567	0.000	0.000	0.000	0.000	0.000	0.000
238	A	785	TYR	0	0.043	0.016	66.575	0.000	0.000	0.000	0.000	0.000	0.000
239	A	786	LEU	0	-0.069	-0.025	70.840	0.001	0.001	0.000	0.000	0.000	0.000
240	A	787	LYS	1	0.893	0.943	68.000	0.035	0.035	0.000	0.000	0.000	0.000
241	A	788	ASP	-1	-0.772	-0.847	63.223	-0.039	-0.039	0.000	0.000	0.000	0.000
242	A	789	LYS	1	0.859	0.933	63.071	0.041	0.041	0.000	0.000	0.000	0.000
243	A	790	VAL	0	0.062	0.057	57.111	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	791	VAL	0	-0.025	-0.021	58.015	0.001	0.001	0.000	0.000	0.000	0.000
245	A	792	ALA	0	0.034	0.025	53.403	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	793	LYS	1	0.792	0.879	51.509	0.059	0.059	0.000	0.000	0.000	0.000
247	A	794	VAL	0	-0.052	-0.038	48.249	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	795	ALA	0	-0.013	-0.010	49.923	0.002	0.002	0.000	0.000	0.000	0.000
249	A	796	ILE	0	-0.019	0.000	47.882	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	797	THR	0	-0.002	0.004	44.946	0.002	0.002	0.000	0.000	0.000	0.000
251	A	798	LEU	0	-0.003	-0.005	45.529	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	799	LYS	1	0.838	0.902	40.306	0.080	0.080	0.000	0.000	0.000	0.000
253	A	800	ASP	-1	-0.862	-0.894	43.475	-0.063	-0.063	0.000	0.000	0.000	0.000
254	A	801	GLY	0	-0.008	-0.002	45.755	0.001	0.001	0.000	0.000	0.000	0.000
255	A	802	THR	0	-0.033	-0.029	46.496	0.002	0.002	0.000	0.000	0.000	0.000
256	A	803	VAL	0	-0.005	-0.007	48.949	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	804	ILE	0	0.010	0.002	50.954	0.003	0.003	0.000	0.000	0.000	0.000
258	A	805	PRO	0	0.008	0.002	52.661	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	806	LYS	1	0.964	0.990	53.626	0.055	0.055	0.000	0.000	0.000	0.000
260	A	807	GLY	0	0.006	0.008	54.992	0.001	0.001	0.000	0.000	0.000	0.000
261	A	808	THR	0	-0.037	-0.025	56.516	0.002	0.002	0.000	0.000	0.000	0.000
262	A	809	ASN	0	0.011	0.002	58.225	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	810	LEU	0	-0.016	-0.018	54.096	0.000	0.000	0.000	0.000	0.000	0.000
264	A	811	VAL	0	0.070	0.034	57.775	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	812	GLN	0	0.000	0.008	57.742	0.000	0.000	0.000	0.000	0.000	0.000
266	A	813	TYR	0	-0.023	-0.015	54.130	0.000	0.000	0.000	0.000	0.000	0.000
267	A	814	THR	0	-0.082	-0.044	55.036	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	815	GLU	-1	-0.897	-0.943	57.456	-0.039	-0.039	0.000	0.000	0.000	0.000
269	A	816	THR	0	-0.020	-0.033	59.204	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	817	VAL	0	-0.052	-0.021	61.264	0.001	0.001	0.000	0.000	0.000	0.000
271	A	818	TYR	0	0.018	-0.015	63.553	0.000	0.000	0.000	0.000	0.000	0.000
272	A	819	ASN	0	-0.018	0.012	66.240	0.002	0.002	0.000	0.000	0.000	0.000
273	A	820	LYS	1	0.969	0.966	67.937	0.030	0.030	0.000	0.000	0.000	0.000
274	A	821	GLU	-1	-0.944	-0.962	70.978	-0.027	-0.027	0.000	0.000	0.000	0.000
275	A	822	THR	0	-0.062	-0.046	66.232	0.000	0.000	0.000	0.000	0.000	0.000
276	A	823	GLY	0	0.078	0.057	67.962	0.000	0.000	0.000	0.000	0.000	0.000
277	A	824	ARG	1	0.834	0.931	57.811	0.041	0.041	0.000	0.000	0.000	0.000
278	A	825	TYR	0	-0.048	-0.053	60.517	0.001	0.001	0.000	0.000	0.000	0.000
279	A	826	GLU	-1	-0.873	-0.958	57.291	-0.047	-0.047	0.000	0.000	0.000	0.000
280	A	827	LEU	0	0.041	0.056	56.703	0.001	0.001	0.000	0.000	0.000	0.000
281	A	828	ALA	0	-0.006	-0.026	54.367	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	829	PHE	0	-0.018	-0.017	51.730	0.001	0.001	0.000	0.000	0.000	0.000
283	A	830	LYS	1	0.899	0.967	52.454	0.044	0.044	0.000	0.000	0.000	0.000
284	A	831	ALA	0	0.021	0.001	48.218	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	832	ASP	-1	-0.848	-0.936	48.263	-0.054	-0.054	0.000	0.000	0.000	0.000
286	A	833	PHE	0	0.000	0.019	49.091	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	834	LEU	0	-0.023	-0.006	46.741	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	835	ALA	0	0.014	0.014	44.373	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	836	GLN	0	-0.039	-0.040	44.004	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	837	VAL	0	0.004	0.014	44.257	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	838	SER	0	0.021	0.025	40.996	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	839	ARG	1	0.805	0.876	33.587	0.112	0.112	0.000	0.000	0.000	0.000
293	A	840	SER	0	-0.106	-0.064	38.357	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	841	SER	0	0.019	0.005	39.473	0.002	0.002	0.000	0.000	0.000	0.000
295	A	842	ALA	0	-0.011	0.004	43.081	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	843	PHE	0	0.040	0.006	44.662	0.002	0.002	0.000	0.000	0.000	0.000
297	A	844	GLY	0	0.032	0.018	47.357	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	845	ALA	0	0.005	0.003	50.149	0.001	0.001	0.000	0.000	0.000	0.000
299	A	846	ASP	-1	-0.796	-0.864	53.871	-0.054	-0.054	0.000	0.000	0.000	0.000
300	A	847	ASP	-1	-0.785	-0.882	56.842	-0.043	-0.043	0.000	0.000	0.000	0.000
301	A	848	PHE	0	-0.015	-0.009	59.565	0.000	0.000	0.000	0.000	0.000	0.000
302	A	849	ILE	0	0.009	0.002	61.963	0.001	0.001	0.000	0.000	0.000	0.000
303	A	850	VAL	0	-0.018	-0.001	65.434	0.000	0.000	0.000	0.000	0.000	0.000
304	A	851	VAL	0	0.009	-0.001	68.831	0.000	0.000	0.000	0.000	0.000	0.000
305	A	852	LYS	1	0.953	0.984	71.525	0.027	0.027	0.000	0.000	0.000	0.000
306	A	853	ARG	1	0.845	0.931	71.951	0.031	0.031	0.000	0.000	0.000	0.000
307	A	854	ILE	0	-0.003	-0.013	76.397	0.001	0.001	0.000	0.000	0.000	0.000
308	A	855	LYS	1	0.940	0.965	78.065	0.026	0.026	0.000	0.000	0.000	0.000
309	A	856	ALA	0	-0.006	-0.006	78.109	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	857	GLY	0	-0.014	-0.019	77.472	0.000	0.000	0.000	0.000	0.000	0.000
311	A	858	ASP	-1	-0.846	-0.897	72.651	-0.030	-0.030	0.000	0.000	0.000	0.000
312	A	859	VAL	0	-0.070	-0.035	70.592	0.000	0.000	0.000	0.000	0.000	0.000
313	A	860	TYR	0	0.026	0.017	66.426	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	861	ASN	0	0.001	-0.022	63.411	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	862	THR	0	0.029	-0.081	58.668	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	863	ALA	0	-0.023	-0.009	57.827	0.001	0.001	0.000	0.000	0.000	0.000
317	A	864	ASP	-1	-0.893	-0.948	54.306	-0.050	-0.050	0.000	0.000	0.000	0.000
318	A	865	PHE	0	-0.003	-0.006	48.139	0.000	0.000	0.000	0.000	0.000	0.000
319	A	866	PHE	0	-0.008	-0.017	49.357	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	867	VAL	0	0.038	0.019	44.475	0.001	0.001	0.000	0.000	0.000	0.000
321	A	868	ASN	0	0.003	0.001	41.013	0.001	0.001	0.000	0.000	0.000	0.000
322	A	869	GLY	0	0.060	0.034	43.372	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	870	ASN	0	-0.115	-0.068	41.816	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	871	LYS	1	0.938	0.986	45.582	0.053	0.053	0.000	0.000	0.000	0.000
325	A	872	VAL	0	-0.047	-0.023	47.531	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	873	LYS	1	0.917	0.950	50.398	0.051	0.051	0.000	0.000	0.000	0.000
327	A	874	THR	0	0.009	0.012	53.632	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	875	GLU	-1	-0.770	-0.877	56.102	-0.051	-0.051	0.000	0.000	0.000	0.000
329	A	876	THR	0	-0.050	-0.019	58.506	0.000	0.000	0.000	0.000	0.000	0.000
330	A	877	VAL	0	-0.012	0.008	61.972	0.000	0.000	0.000	0.000	0.000	0.000
331	A	878	VAL	0	0.053	-0.001	64.706	0.000	0.000	0.000	0.000	0.000	0.000
332	A	879	THR	0	-0.035	0.015	68.487	0.000	0.000	0.000	0.000	0.000	0.000
333	A	880	HIS	0	-0.007	-0.012	71.831	0.000	0.000	0.000	0.000	0.000	0.000
334	A	881	THR	0	-0.032	-0.009	75.276	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:VAL)