FMO DATABASE

FMODB ID: RY9K8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4610625.530002
FMO2-HF: Nuclear repulsion	4483148.527954
FMO2-HF: Total energy	-127477.002048
FMO2-MP2: Total energy	-127858.555584

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.
-7.688	-0.671	2.875	-2.813	-7.077	-0.006

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 : -0.030 / q_NPA : -0.027

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	0.000	-0.002	3.167	-1.349	0.533	0.010	-0.775	-1.116	0.002
4	A	-2	GLN	0	-0.002	0.000	2.577	-1.459	-0.089	0.405	-0.504	-1.271	-0.001
5	A	-1	GLY	0	0.064	0.025	3.879	0.315	0.436	0.005	0.011	-0.136	0.000
6	A	0	PRO	0	-0.009	0.004	6.246	0.079	0.079	0.000	0.000	0.000	0.000
7	A	554	PRO	0	0.039	0.036	8.574	0.069	0.069	0.000	0.000	0.000	0.000
8	A	555	THR	0	-0.056	-0.035	11.543	0.031	0.031	0.000	0.000	0.000	0.000
9	A	556	LYS	1	0.812	0.904	14.799	0.267	0.267	0.000	0.000	0.000	0.000
10	A	557	LYS	1	0.944	0.981	18.450	0.250	0.250	0.000	0.000	0.000	0.000
11	A	558	VAL	0	0.054	0.025	21.549	0.002	0.002	0.000	0.000	0.000	0.000
12	A	559	LEU	0	-0.054	-0.009	24.043	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	560	ASP	-1	-0.718	-0.842	27.477	-0.109	-0.109	0.000	0.000	0.000	0.000
14	A	561	GLU	-1	-0.884	-0.950	30.580	-0.102	-0.102	0.000	0.000	0.000	0.000
15	A	562	ASN	0	-0.117	-0.050	32.788	0.007	0.007	0.000	0.000	0.000	0.000
16	A	563	GLY	0	0.008	0.006	28.479	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	564	GLN	0	-0.021	-0.010	27.404	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	565	SER	0	-0.046	-0.023	24.955	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	566	ILE	0	-0.008	-0.020	26.825	0.008	0.008	0.000	0.000	0.000	0.000
20	A	567	ASN	0	0.001	-0.015	23.315	0.007	0.007	0.000	0.000	0.000	0.000
21	A	568	GLY	0	0.009	0.003	26.769	0.004	0.004	0.000	0.000	0.000	0.000
22	A	569	LYS	1	0.862	0.954	29.080	0.136	0.136	0.000	0.000	0.000	0.000
23	A	570	SER	0	0.034	0.024	32.144	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	571	VAL	0	0.000	-0.016	32.791	0.001	0.001	0.000	0.000	0.000	0.000
25	A	572	LEU	0	0.012	0.019	35.748	0.002	0.002	0.000	0.000	0.000	0.000
26	A	573	PRO	0	0.007	-0.008	37.478	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	574	ASN	0	-0.064	-0.028	38.419	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	575	ALA	0	-0.015	0.016	34.667	0.000	0.000	0.000	0.000	0.000	0.000
29	A	576	THR	0	0.027	0.016	31.641	0.002	0.002	0.000	0.000	0.000	0.000
30	A	577	LEU	0	-0.026	-0.003	28.374	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	578	ASP	-1	-0.777	-0.885	27.928	-0.129	-0.129	0.000	0.000	0.000	0.000
32	A	579	TYR	0	0.033	-0.010	22.810	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	580	VAL	0	-0.020	-0.008	19.958	0.004	0.004	0.000	0.000	0.000	0.000
34	A	581	ALA	0	0.011	0.001	17.923	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	582	LYS	1	0.756	0.874	12.804	0.438	0.438	0.000	0.000	0.000	0.000
36	A	583	GLN	0	0.099	0.075	11.351	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	584	ASN	0	-0.088	-0.045	8.529	0.160	0.160	0.000	0.000	0.000	0.000
38	A	585	PHE	0	0.063	0.013	6.982	-0.114	-0.114	0.000	0.000	0.000	0.000
39	A	586	SER	0	-0.019	0.007	6.747	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	587	GLN	0	0.024	0.004	2.868	-0.309	0.542	0.146	-0.180	-0.818	0.000
41	A	588	TYR	0	-0.085	-0.073	2.426	-2.621	-0.687	2.228	-1.161	-3.001	-0.007
42	A	589	LYS	1	0.882	0.945	4.257	0.342	0.393	0.000	-0.009	-0.041	0.000
43	A	590	GLY	0	-0.035	-0.009	7.007	0.116	0.116	0.000	0.000	0.000	0.000
44	A	591	ILE	0	0.027	0.025	3.139	-0.303	0.135	0.072	-0.096	-0.414	0.000
45	A	592	LYS	1	0.857	0.910	6.526	-0.774	-0.774	0.000	0.000	0.000	0.000
46	A	593	ALA	0	0.023	0.029	7.156	0.098	0.098	0.000	0.000	0.000	0.000
47	A	594	SER	0	0.078	0.036	8.619	-0.077	-0.077	0.000	0.000	0.000	0.000
48	A	595	ALA	0	0.057	0.010	11.671	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	596	GLU	-1	-0.878	-0.932	13.859	0.063	0.063	0.000	0.000	0.000	0.000
50	A	597	ALA	0	0.017	0.007	8.832	-0.051	-0.051	0.000	0.000	0.000	0.000
51	A	598	ILE	0	-0.034	-0.021	10.666	-0.091	-0.091	0.000	0.000	0.000	0.000
52	A	599	ALA	0	-0.022	-0.011	11.976	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	600	LYS	1	0.842	0.927	12.102	0.037	0.037	0.000	0.000	0.000	0.000
54	A	601	GLY	0	-0.037	0.003	13.460	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	602	PHE	0	-0.014	-0.022	8.782	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	603	ALA	0	-0.013	-0.005	12.692	0.059	0.059	0.000	0.000	0.000	0.000
57	A	604	PHE	0	-0.002	-0.002	13.057	-0.073	-0.073	0.000	0.000	0.000	0.000
58	A	605	VAL	0	0.022	0.002	15.200	0.046	0.046	0.000	0.000	0.000	0.000
59	A	606	ASP	-1	-0.779	-0.878	17.256	-0.255	-0.255	0.000	0.000	0.000	0.000
60	A	607	GLN	0	-0.004	-0.030	19.982	0.017	0.017	0.000	0.000	0.000	0.000
61	A	608	PRO	0	0.019	0.016	22.160	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	609	ASN	0	0.005	-0.006	25.245	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	610	GLU	-1	-0.833	-0.924	27.802	-0.130	-0.130	0.000	0.000	0.000	0.000
64	A	611	ALA	0	0.022	0.021	30.899	0.008	0.008	0.000	0.000	0.000	0.000
65	A	612	LEU	0	-0.057	-0.013	27.185	0.005	0.005	0.000	0.000	0.000	0.000
66	A	613	ALA	0	0.022	0.005	31.122	0.002	0.002	0.000	0.000	0.000	0.000
67	A	614	GLU	-1	-0.890	-0.937	31.263	-0.108	-0.108	0.000	0.000	0.000	0.000
68	A	615	LEU	0	-0.051	-0.014	25.109	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	616	THR	0	-0.038	-0.021	29.474	0.009	0.009	0.000	0.000	0.000	0.000
70	A	617	VAL	0	0.004	-0.006	24.312	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	618	LYS	1	0.840	0.903	26.616	0.142	0.142	0.000	0.000	0.000	0.000
72	A	619	SER	0	0.003	-0.010	24.913	0.004	0.004	0.000	0.000	0.000	0.000
73	A	620	ILE	0	0.008	0.011	19.469	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	621	LYS	1	0.900	0.958	20.411	0.131	0.131	0.000	0.000	0.000	0.000
75	A	622	ALA	0	0.055	0.043	16.590	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	623	SER	0	-0.025	-0.015	14.633	0.022	0.022	0.000	0.000	0.000	0.000
77	A	624	ASN	0	-0.033	-0.041	17.290	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	625	GLY	0	-0.015	0.000	19.088	0.016	0.016	0.000	0.000	0.000	0.000
79	A	626	ASP	-1	-0.787	-0.853	20.018	-0.079	-0.079	0.000	0.000	0.000	0.000
80	A	627	ASP	-1	-0.856	-0.913	21.168	-0.129	-0.129	0.000	0.000	0.000	0.000
81	A	628	VAL	0	-0.014	-0.018	17.872	0.007	0.007	0.000	0.000	0.000	0.000
82	A	629	SER	0	-0.010	-0.020	21.043	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	630	SER	0	0.014	0.006	23.365	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	631	LEU	0	-0.003	0.000	19.589	0.007	0.007	0.000	0.000	0.000	0.000
85	A	632	LEU	0	-0.048	-0.023	17.103	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	633	GLU	-1	-0.944	-0.984	21.072	-0.089	-0.089	0.000	0.000	0.000	0.000
87	A	634	MET	0	-0.016	0.007	21.978	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	635	ARG	1	0.910	0.956	21.974	0.144	0.144	0.000	0.000	0.000	0.000
89	A	636	HIS	0	0.006	-0.027	24.371	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	637	VAL	0	-0.044	0.001	24.828	0.010	0.010	0.000	0.000	0.000	0.000
91	A	638	LEU	0	0.082	0.020	27.562	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	639	SER	0	0.018	-0.011	27.385	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	640	LYS	1	0.907	0.943	23.191	0.143	0.143	0.000	0.000	0.000	0.000
94	A	641	ASP	-1	-0.845	-0.898	25.214	-0.117	-0.117	0.000	0.000	0.000	0.000
95	A	642	THR	0	-0.026	-0.011	28.080	0.008	0.008	0.000	0.000	0.000	0.000
96	A	643	LEU	0	-0.030	0.004	22.021	0.003	0.003	0.000	0.000	0.000	0.000
97	A	644	ASP	-1	-0.827	-0.904	24.192	-0.101	-0.101	0.000	0.000	0.000	0.000
98	A	645	GLN	0	0.067	0.003	24.500	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	646	LYS	1	0.928	0.975	19.931	0.091	0.091	0.000	0.000	0.000	0.000
100	A	647	LEU	0	0.004	-0.012	19.459	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	648	GLN	0	-0.033	-0.015	19.721	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	649	SER	0	0.018	0.003	19.484	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	650	LEU	0	-0.059	-0.019	13.778	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	651	ILE	0	-0.012	-0.023	15.363	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	652	LYS	1	0.962	0.989	16.129	0.107	0.107	0.000	0.000	0.000	0.000
106	A	653	GLU	-1	-0.940	-0.973	15.403	-0.171	-0.171	0.000	0.000	0.000	0.000
107	A	654	ALA	0	-0.049	-0.002	11.975	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	655	GLY	0	0.005	-0.001	12.373	-0.079	-0.079	0.000	0.000	0.000	0.000
109	A	656	ILE	0	-0.069	-0.031	12.614	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	657	SER	0	-0.008	-0.018	16.281	0.040	0.040	0.000	0.000	0.000	0.000
111	A	658	PRO	0	-0.049	-0.013	19.545	0.003	0.003	0.000	0.000	0.000	0.000
112	A	659	VAL	0	-0.021	-0.008	21.707	0.014	0.014	0.000	0.000	0.000	0.000
113	A	660	GLY	0	0.008	-0.002	25.131	0.015	0.015	0.000	0.000	0.000	0.000
114	A	661	GLU	-1	-0.886	-0.916	26.037	-0.127	-0.127	0.000	0.000	0.000	0.000
115	A	662	PHE	0	-0.072	-0.036	21.136	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	663	TYR	0	0.061	0.024	22.763	0.010	0.010	0.000	0.000	0.000	0.000
117	A	664	MET	0	-0.024	-0.019	18.103	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	665	TRP	0	0.008	0.012	18.481	0.020	0.020	0.000	0.000	0.000	0.000
119	A	666	THR	0	0.026	0.003	17.217	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	667	ALA	0	-0.035	-0.010	15.748	0.024	0.024	0.000	0.000	0.000	0.000
121	A	668	LYS	1	0.856	0.940	17.785	0.107	0.107	0.000	0.000	0.000	0.000
122	A	669	ASP	-1	-0.830	-0.912	19.703	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	670	PRO	0	0.011	0.000	15.067	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	671	GLN	0	0.068	0.026	14.890	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	672	ALA	0	0.021	0.005	16.011	0.013	0.013	0.000	0.000	0.000	0.000
126	A	673	PHE	0	0.033	0.020	13.010	0.000	0.000	0.000	0.000	0.000	0.000
127	A	674	TYR	0	0.028	-0.009	8.348	0.010	0.010	0.000	0.000	0.000	0.000
128	A	675	LYS	1	0.855	0.928	12.216	-0.105	-0.105	0.000	0.000	0.000	0.000
129	A	676	ALA	0	-0.028	-0.013	14.649	0.011	0.011	0.000	0.000	0.000	0.000
130	A	677	TYR	0	-0.011	-0.044	13.444	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	678	VAL	0	0.008	0.025	7.414	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	679	GLN	0	0.017	0.014	8.412	-0.069	-0.069	0.000	0.000	0.000	0.000
133	A	680	LYS	1	0.846	0.925	9.702	0.100	0.100	0.000	0.000	0.000	0.000
134	A	681	GLY	0	-0.018	0.002	8.568	0.010	0.010	0.000	0.000	0.000	0.000
135	A	682	LEU	0	-0.070	-0.027	9.482	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	683	ASP	-1	-0.727	-0.842	10.477	-0.517	-0.517	0.000	0.000	0.000	0.000
137	A	684	ILE	0	0.003	0.001	12.559	0.059	0.059	0.000	0.000	0.000	0.000
138	A	685	THR	0	-0.028	-0.025	15.328	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	686	TYR	0	-0.010	-0.028	15.694	0.040	0.040	0.000	0.000	0.000	0.000
140	A	687	ASN	0	-0.037	-0.020	20.187	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	688	LEU	0	-0.016	-0.012	21.058	0.011	0.011	0.000	0.000	0.000	0.000
142	A	689	SER	0	0.019	0.009	24.998	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	690	PHE	0	0.039	0.032	24.783	0.002	0.002	0.000	0.000	0.000	0.000
144	A	691	LYS	1	0.931	0.969	30.225	0.096	0.096	0.000	0.000	0.000	0.000
145	A	692	VAL	0	0.035	0.013	32.769	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	693	LYS	1	0.801	0.897	32.527	0.118	0.118	0.000	0.000	0.000	0.000
147	A	694	LYS	1	0.992	0.998	36.684	0.068	0.068	0.000	0.000	0.000	0.000
148	A	695	GLU	-1	-0.885	-0.967	38.460	-0.082	-0.082	0.000	0.000	0.000	0.000
149	A	696	PHE	0	-0.027	0.005	33.610	0.000	0.000	0.000	0.000	0.000	0.000
150	A	697	THR	0	0.014	0.002	37.994	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	698	LYS	1	0.967	0.988	38.353	0.083	0.083	0.000	0.000	0.000	0.000
152	A	699	GLY	0	0.027	0.025	35.368	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	700	GLN	0	-0.023	-0.012	29.624	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	701	ILE	0	0.030	0.014	28.569	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	702	LYS	1	0.913	0.944	25.292	0.175	0.175	0.000	0.000	0.000	0.000
156	A	703	ASN	0	0.001	0.014	21.895	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	704	GLY	0	0.033	0.024	19.574	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	705	VAL	0	-0.023	0.000	14.939	0.015	0.015	0.000	0.000	0.000	0.000
159	A	706	ALA	0	0.042	0.018	13.233	-0.032	-0.032	0.000	0.000	0.000	0.000
160	A	707	GLN	0	-0.054	-0.054	7.695	0.138	0.138	0.000	0.000	0.000	0.000
161	A	708	ILE	0	0.008	0.017	10.170	-0.080	-0.080	0.000	0.000	0.000	0.000
162	A	709	ASP	-1	-0.750	-0.836	6.364	-0.933	-0.933	0.000	0.000	0.000	0.000
163	A	710	PHE	0	-0.030	-0.025	5.449	-0.053	-0.053	0.000	0.000	0.000	0.000
164	A	711	GLY	0	-0.006	-0.014	9.513	0.039	0.039	0.000	0.000	0.000	0.000
165	A	712	ASN	0	-0.010	0.003	6.326	0.063	0.063	0.000	0.000	0.000	0.000
166	A	713	GLY	0	0.026	0.024	8.364	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	714	TYR	0	-0.049	-0.021	3.689	-0.684	-0.314	0.009	-0.099	-0.280	0.000
168	A	715	THR	0	0.017	-0.005	9.481	0.088	0.088	0.000	0.000	0.000	0.000
169	A	716	GLY	0	0.003	0.017	12.319	-0.059	-0.059	0.000	0.000	0.000	0.000
170	A	717	ASN	0	-0.039	-0.024	13.956	0.004	0.004	0.000	0.000	0.000	0.000
171	A	718	ILE	0	-0.002	-0.017	17.178	0.009	0.009	0.000	0.000	0.000	0.000
172	A	719	VAL	0	-0.084	-0.021	20.642	0.009	0.009	0.000	0.000	0.000	0.000
173	A	720	VAL	0	0.005	-0.023	23.195	0.006	0.006	0.000	0.000	0.000	0.000
174	A	721	ASN	0	-0.025	-0.020	26.795	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	722	ASP	-1	-0.884	-0.933	30.281	-0.122	-0.122	0.000	0.000	0.000	0.000
176	A	723	LEU	0	-0.017	0.008	33.696	0.002	0.002	0.000	0.000	0.000	0.000
177	A	724	THR	0	-0.069	-0.040	36.159	0.002	0.002	0.000	0.000	0.000	0.000
178	A	725	THR	0	0.044	-0.020	39.668	0.000	0.000	0.000	0.000	0.000	0.000
179	A	726	PRO	0	-0.052	-0.020	42.551	0.001	0.001	0.000	0.000	0.000	0.000
180	A	727	GLU	-1	-0.880	-0.934	45.568	-0.059	-0.059	0.000	0.000	0.000	0.000
181	A	728	VAL	0	-0.014	-0.015	48.802	0.000	0.000	0.000	0.000	0.000	0.000
182	A	729	HIS	1	0.804	0.866	51.869	0.051	0.051	0.000	0.000	0.000	0.000
183	A	730	LYS	1	0.747	0.917	55.766	0.039	0.039	0.000	0.000	0.000	0.000
184	A	731	ASP	-1	-0.799	-0.870	59.415	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	732	VAL	0	-0.021	-0.011	62.464	0.000	0.000	0.000	0.000	0.000	0.000
186	A	733	LEU	0	0.019	0.019	63.847	0.000	0.000	0.000	0.000	0.000	0.000
187	A	734	ASP	-1	-0.796	-0.898	67.893	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	735	LYS	1	0.812	0.892	69.589	0.029	0.029	0.000	0.000	0.000	0.000
189	A	736	GLU	-1	-0.798	-0.882	63.763	-0.036	-0.036	0.000	0.000	0.000	0.000
190	A	737	ASP	-1	-0.949	-0.981	63.841	-0.035	-0.035	0.000	0.000	0.000	0.000
191	A	738	GLY	0	-0.060	-0.004	66.095	0.001	0.001	0.000	0.000	0.000	0.000
192	A	739	LYS	1	0.808	0.898	67.105	0.028	0.028	0.000	0.000	0.000	0.000
193	A	740	SER	0	-0.004	-0.039	65.128	0.001	0.001	0.000	0.000	0.000	0.000
194	A	741	ILE	0	-0.037	-0.027	67.168	0.001	0.001	0.000	0.000	0.000	0.000
195	A	742	ASN	0	0.046	0.014	64.332	0.001	0.001	0.000	0.000	0.000	0.000
196	A	743	ASN	0	-0.053	-0.032	66.588	0.000	0.000	0.000	0.000	0.000	0.000
197	A	744	ASP	-1	-0.818	-0.890	70.330	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	745	THR	0	-0.061	-0.052	73.385	0.000	0.000	0.000	0.000	0.000	0.000
199	A	746	VAL	0	0.002	0.009	73.417	0.000	0.000	0.000	0.000	0.000	0.000
200	A	747	LYS	1	0.867	0.932	76.705	0.023	0.023	0.000	0.000	0.000	0.000
201	A	748	LEU	0	0.003	-0.002	79.205	0.000	0.000	0.000	0.000	0.000	0.000
202	A	749	GLY	0	-0.039	-0.022	79.682	0.001	0.001	0.000	0.000	0.000	0.000
203	A	750	ASP	-1	-0.844	-0.909	77.106	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	751	GLU	-1	-0.891	-0.949	73.684	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	752	VAL	0	0.019	0.019	70.295	0.000	0.000	0.000	0.000	0.000	0.000
206	A	753	THR	0	-0.029	-0.027	65.711	0.000	0.000	0.000	0.000	0.000	0.000
207	A	754	TYR	0	-0.035	-0.029	63.759	0.000	0.000	0.000	0.000	0.000	0.000
208	A	755	LYS	1	0.817	0.914	57.940	0.042	0.042	0.000	0.000	0.000	0.000
209	A	756	LEU	0	-0.031	-0.013	57.579	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	757	GLU	-1	-0.870	-0.924	54.958	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	758	GLY	0	0.051	0.008	52.687	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	759	TRP	0	0.018	0.029	41.675	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	760	VAL	0	-0.001	0.001	45.870	0.001	0.001	0.000	0.000	0.000	0.000
214	A	761	VAL	0	0.002	0.008	42.411	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	762	PRO	0	0.003	0.011	39.808	0.002	0.002	0.000	0.000	0.000	0.000
216	A	763	ALA	0	0.022	0.011	39.964	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	764	ASN	0	-0.031	-0.023	33.050	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	765	ARG	1	0.885	0.955	35.263	0.074	0.074	0.000	0.000	0.000	0.000
219	A	766	GLY	0	-0.007	-0.024	33.337	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	767	TYR	0	-0.009	-0.003	34.166	0.000	0.000	0.000	0.000	0.000	0.000
221	A	768	ASP	-1	-0.784	-0.872	36.953	-0.082	-0.082	0.000	0.000	0.000	0.000
222	A	769	LEU	0	-0.027	-0.009	40.195	0.000	0.000	0.000	0.000	0.000	0.000
223	A	770	PHE	0	0.024	-0.003	41.544	0.001	0.001	0.000	0.000	0.000	0.000
224	A	771	GLU	-1	-0.848	-0.930	45.638	-0.053	-0.053	0.000	0.000	0.000	0.000
225	A	772	TYR	0	-0.004	-0.021	47.353	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	773	LYS	1	0.807	0.908	49.880	0.049	0.049	0.000	0.000	0.000	0.000
227	A	774	PHE	0	0.039	0.024	53.071	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	775	VAL	0	-0.023	-0.019	55.807	0.001	0.001	0.000	0.000	0.000	0.000
229	A	776	ASP	-1	-0.751	-0.860	58.066	-0.038	-0.038	0.000	0.000	0.000	0.000
230	A	777	HIS	0	-0.056	-0.030	58.645	0.002	0.002	0.000	0.000	0.000	0.000
231	A	778	LEU	0	0.010	0.001	63.666	0.000	0.000	0.000	0.000	0.000	0.000
232	A	779	GLN	0	0.064	0.019	66.833	0.000	0.000	0.000	0.000	0.000	0.000
233	A	780	HIS	0	0.030	-0.005	69.725	0.000	0.000	0.000	0.000	0.000	0.000
234	A	781	THR	0	-0.048	-0.029	71.789	0.001	0.001	0.000	0.000	0.000	0.000
235	A	782	HIS	0	-0.048	-0.013	73.551	0.001	0.001	0.000	0.000	0.000	0.000
236	A	783	ASP	-1	-0.759	-0.834	70.421	-0.029	-0.029	0.000	0.000	0.000	0.000
237	A	784	LEU	0	-0.033	-0.023	72.539	0.000	0.000	0.000	0.000	0.000	0.000
238	A	785	TYR	0	0.041	0.017	65.881	0.000	0.000	0.000	0.000	0.000	0.000
239	A	786	LEU	0	-0.069	-0.028	70.811	0.001	0.001	0.000	0.000	0.000	0.000
240	A	787	LYS	1	0.902	0.946	67.684	0.031	0.031	0.000	0.000	0.000	0.000
241	A	788	ASP	-1	-0.799	-0.865	63.427	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	789	LYS	1	0.793	0.871	63.043	0.036	0.036	0.000	0.000	0.000	0.000
243	A	790	VAL	0	0.056	0.056	57.085	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	791	VAL	0	-0.007	-0.013	58.253	0.001	0.001	0.000	0.000	0.000	0.000
245	A	792	ALA	0	0.039	0.035	53.516	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	793	LYS	1	0.807	0.883	51.437	0.052	0.052	0.000	0.000	0.000	0.000
247	A	794	VAL	0	-0.052	-0.040	48.145	0.000	0.000	0.000	0.000	0.000	0.000
248	A	795	ALA	0	-0.004	0.003	49.944	0.001	0.001	0.000	0.000	0.000	0.000
249	A	796	ILE	0	-0.014	0.001	47.892	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	797	THR	0	-0.013	-0.005	45.008	0.002	0.002	0.000	0.000	0.000	0.000
251	A	798	LEU	0	0.000	-0.002	45.500	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	799	LYS	1	0.785	0.852	40.193	0.072	0.072	0.000	0.000	0.000	0.000
253	A	800	ASP	-1	-0.838	-0.890	43.433	-0.055	-0.055	0.000	0.000	0.000	0.000
254	A	801	GLY	0	-0.015	-0.002	45.714	0.001	0.001	0.000	0.000	0.000	0.000
255	A	802	THR	0	-0.048	-0.034	46.463	0.002	0.002	0.000	0.000	0.000	0.000
256	A	803	VAL	0	-0.013	-0.011	48.834	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	804	ILE	0	0.014	0.006	50.931	0.003	0.003	0.000	0.000	0.000	0.000
258	A	805	PRO	0	0.007	0.000	52.642	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	806	LYS	1	0.928	0.973	53.552	0.049	0.049	0.000	0.000	0.000	0.000
260	A	807	GLY	0	0.011	0.010	54.983	0.001	0.001	0.000	0.000	0.000	0.000
261	A	808	THR	0	-0.047	-0.030	56.552	0.002	0.002	0.000	0.000	0.000	0.000
262	A	809	ASN	0	0.023	0.003	58.203	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	810	LEU	0	-0.019	-0.018	53.949	0.000	0.000	0.000	0.000	0.000	0.000
264	A	811	VAL	0	0.056	0.028	57.737	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	812	GLN	0	0.010	0.011	57.714	0.000	0.000	0.000	0.000	0.000	0.000
266	A	813	TYR	0	-0.014	-0.003	54.064	0.000	0.000	0.000	0.000	0.000	0.000
267	A	814	THR	0	-0.040	-0.026	54.989	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	815	GLU	-1	-0.865	-0.917	57.410	-0.036	-0.036	0.000	0.000	0.000	0.000
269	A	816	THR	0	-0.017	-0.031	59.158	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	817	VAL	0	-0.051	-0.018	60.989	0.001	0.001	0.000	0.000	0.000	0.000
271	A	818	TYR	0	0.024	-0.013	63.509	0.000	0.000	0.000	0.000	0.000	0.000
272	A	819	ASN	0	-0.023	0.001	66.195	0.002	0.002	0.000	0.000	0.000	0.000
273	A	820	LYS	1	0.966	0.972	67.890	0.027	0.027	0.000	0.000	0.000	0.000
274	A	821	GLU	-1	-0.921	-0.947	70.874	-0.025	-0.025	0.000	0.000	0.000	0.000
275	A	822	THR	0	-0.051	-0.045	66.051	0.000	0.000	0.000	0.000	0.000	0.000
276	A	823	GLY	0	0.061	0.052	67.925	0.000	0.000	0.000	0.000	0.000	0.000
277	A	824	ARG	1	0.810	0.897	57.858	0.038	0.038	0.000	0.000	0.000	0.000
278	A	825	TYR	0	-0.041	-0.042	60.537	0.001	0.001	0.000	0.000	0.000	0.000
279	A	826	GLU	-1	-0.776	-0.870	56.350	-0.044	-0.044	0.000	0.000	0.000	0.000
280	A	827	LEU	0	0.031	0.044	56.590	0.001	0.001	0.000	0.000	0.000	0.000
281	A	828	ALA	0	-0.011	-0.028	54.414	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	829	PHE	0	-0.007	-0.013	51.690	0.001	0.001	0.000	0.000	0.000	0.000
283	A	830	LYS	1	0.838	0.927	52.404	0.039	0.039	0.000	0.000	0.000	0.000
284	A	831	ALA	0	0.021	0.001	48.174	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	832	ASP	-1	-0.862	-0.946	48.205	-0.049	-0.049	0.000	0.000	0.000	0.000
286	A	833	PHE	0	0.009	0.024	49.034	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	834	LEU	0	-0.016	0.000	46.717	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	835	ALA	0	0.012	0.014	44.320	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	836	GLN	0	-0.030	-0.032	43.951	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	837	VAL	0	-0.003	0.009	44.148	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	838	SER	0	0.019	0.013	40.844	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	839	ARG	1	0.804	0.865	33.805	0.099	0.099	0.000	0.000	0.000	0.000
293	A	840	SER	0	-0.055	-0.026	38.284	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	841	SER	0	0.000	0.003	39.454	0.002	0.002	0.000	0.000	0.000	0.000
295	A	842	ALA	0	-0.012	0.006	43.064	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	843	PHE	0	0.039	0.007	44.650	0.002	0.002	0.000	0.000	0.000	0.000
297	A	844	GLY	0	0.033	0.012	47.338	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	845	ALA	0	0.007	0.006	50.131	0.001	0.001	0.000	0.000	0.000	0.000
299	A	846	ASP	-1	-0.782	-0.873	53.852	-0.048	-0.048	0.000	0.000	0.000	0.000
300	A	847	ASP	-1	-0.796	-0.896	56.828	-0.039	-0.039	0.000	0.000	0.000	0.000
301	A	848	PHE	0	0.004	0.000	59.544	0.000	0.000	0.000	0.000	0.000	0.000
302	A	849	ILE	0	0.008	0.002	61.859	0.001	0.001	0.000	0.000	0.000	0.000
303	A	850	VAL	0	-0.017	-0.004	65.412	0.000	0.000	0.000	0.000	0.000	0.000
304	A	851	VAL	0	0.018	-0.002	68.758	0.000	0.000	0.000	0.000	0.000	0.000
305	A	852	LYS	1	0.844	0.914	71.503	0.024	0.024	0.000	0.000	0.000	0.000
306	A	853	ARG	1	0.844	0.918	71.895	0.028	0.028	0.000	0.000	0.000	0.000
307	A	854	ILE	0	0.000	-0.009	76.380	0.001	0.001	0.000	0.000	0.000	0.000
308	A	855	LYS	1	0.935	0.969	77.890	0.024	0.024	0.000	0.000	0.000	0.000
309	A	856	ALA	0	-0.002	-0.007	78.093	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	857	GLY	0	-0.010	-0.016	77.461	0.000	0.000	0.000	0.000	0.000	0.000
311	A	858	ASP	-1	-0.834	-0.891	72.595	-0.027	-0.027	0.000	0.000	0.000	0.000
312	A	859	VAL	0	-0.061	-0.032	70.579	0.000	0.000	0.000	0.000	0.000	0.000
313	A	860	TYR	0	0.009	0.005	66.447	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	861	ASN	0	-0.040	-0.022	64.025	0.000	0.000	0.000	0.000	0.000	0.000
315	A	862	THR	0	0.018	-0.044	58.764	0.000	0.000	0.000	0.000	0.000	0.000
316	A	863	ALA	0	-0.001	0.004	57.967	0.001	0.001	0.000	0.000	0.000	0.000
317	A	864	ASP	-1	-0.844	-0.930	54.294	-0.046	-0.046	0.000	0.000	0.000	0.000
318	A	865	PHE	0	0.007	-0.006	48.085	0.001	0.001	0.000	0.000	0.000	0.000
319	A	866	PHE	0	-0.006	-0.011	49.322	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	867	VAL	0	0.038	0.019	44.655	0.001	0.001	0.000	0.000	0.000	0.000
321	A	868	ASN	0	-0.002	-0.003	40.986	0.001	0.001	0.000	0.000	0.000	0.000
322	A	869	GLY	0	0.064	0.037	43.328	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	870	ASN	0	-0.111	-0.062	41.733	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	871	LYS	1	0.859	0.943	45.549	0.048	0.048	0.000	0.000	0.000	0.000
325	A	872	VAL	0	-0.045	-0.017	47.569	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	873	LYS	1	0.925	0.956	50.380	0.046	0.046	0.000	0.000	0.000	0.000
327	A	874	THR	0	-0.004	0.004	53.623	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	875	GLU	-1	-0.763	-0.859	56.094	-0.046	-0.046	0.000	0.000	0.000	0.000
329	A	876	THR	0	-0.039	-0.010	58.504	0.000	0.000	0.000	0.000	0.000	0.000
330	A	877	VAL	0	-0.022	0.012	61.967	0.000	0.000	0.000	0.000	0.000	0.000
331	A	878	VAL	0	0.052	0.005	64.704	0.000	0.000	0.000	0.000	0.000	0.000
332	A	879	THR	0	-0.030	0.018	68.484	0.000	0.000	0.000	0.000	0.000	0.000
333	A	880	HIS	0	-0.015	-0.015	71.829	0.000	0.000	0.000	0.000	0.000	0.000
334	A	881	THR	0	-0.022	-0.005	75.274	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)