FMO DATABASE

FMODB ID: QY6LY

Calculation Name: 5E55-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E55

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JMB8

Base Structure: X-ray

Registration Date: 2023-09-19

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	304
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3469624.824018
FMO2-HF: Nuclear repulsion	3354900.928768
FMO2-HF: Total energy	-114723.89525
FMO2-MP2: Total energy	-115062.560695

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:596:SER)

Summations of interaction energy for fragment #1(A:596:SER)

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.
-11.25	-9.898	11.92	-5.976	-7.297	-0.03

Interaction energy analysis for fragmet #1(A:596:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.021

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	598	PRO	0	0.009	0.030	3.488	-1.739	0.473	0.008	-1.124	-1.096	0.004
4	A	599	GLY	0	0.001	0.003	6.091	0.822	0.822	0.000	0.000	0.000	0.000
5	A	600	PRO	0	-0.028	-0.013	7.782	-0.118	-0.118	0.000	0.000	0.000	0.000
6	A	601	PRO	0	-0.044	-0.028	11.253	0.027	0.027	0.000	0.000	0.000	0.000
7	A	602	GLU	-1	-0.953	-0.980	14.118	-0.482	-0.482	0.000	0.000	0.000	0.000
8	A	603	ASP	-1	-0.935	-0.971	16.957	-0.402	-0.402	0.000	0.000	0.000	0.000
9	A	604	VAL	0	-0.037	-0.017	18.723	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	605	LYS	1	0.838	0.900	21.423	0.337	0.337	0.000	0.000	0.000	0.000
11	A	606	VAL	0	-0.002	-0.006	25.225	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	607	GLU	-1	-0.826	-0.855	27.600	-0.286	-0.286	0.000	0.000	0.000	0.000
13	A	608	HIS	0	0.028	0.000	30.321	0.023	0.023	0.000	0.000	0.000	0.000
14	A	609	ILE	0	0.002	0.003	31.236	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	610	SER	0	-0.041	-0.031	33.782	0.019	0.019	0.000	0.000	0.000	0.000
16	A	611	SER	0	0.056	0.042	36.429	0.001	0.001	0.000	0.000	0.000	0.000
17	A	612	THR	0	0.040	0.008	35.182	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	613	THR	0	-0.013	-0.003	32.018	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	614	SER	0	0.011	0.002	28.526	0.010	0.010	0.000	0.000	0.000	0.000
20	A	615	GLN	0	-0.006	0.011	28.767	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	616	LEU	0	0.022	0.011	22.924	0.011	0.011	0.000	0.000	0.000	0.000
22	A	617	SER	0	-0.053	-0.046	23.447	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	618	TRP	0	0.011	0.012	16.966	0.059	0.059	0.000	0.000	0.000	0.000
24	A	619	ARG	1	0.891	0.948	17.688	0.600	0.600	0.000	0.000	0.000	0.000
25	A	620	PRO	0	-0.004	0.008	12.880	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	621	GLY	0	0.084	0.053	11.068	0.132	0.132	0.000	0.000	0.000	0.000
27	A	622	PRO	0	-0.042	-0.024	7.239	-0.111	-0.111	0.000	0.000	0.000	0.000
28	A	623	ASP	-1	-0.798	-0.928	7.136	-3.515	-3.515	0.000	0.000	0.000	0.000
29	A	624	ASN	0	-0.037	-0.033	2.080	-0.160	-0.047	1.909	-0.724	-1.298	0.000
30	A	625	ASN	0	-0.047	-0.035	2.277	-8.110	-6.467	1.729	-1.572	-1.801	-0.023
31	A	626	SER	0	-0.014	0.013	2.802	0.414	1.751	0.166	-0.696	-0.807	-0.005
32	A	627	PRO	0	0.040	0.038	4.893	-0.230	-0.233	-0.001	-0.003	0.007	0.000
33	A	628	ILE	0	-0.014	-0.002	8.189	0.016	0.016	0.000	0.000	0.000	0.000
34	A	629	GLN	0	-0.065	-0.057	8.923	0.486	0.486	0.000	0.000	0.000	0.000
35	A	630	ILE	0	-0.046	-0.012	11.742	0.242	0.242	0.000	0.000	0.000	0.000
36	A	631	PHE	0	0.018	0.019	13.050	-0.226	-0.226	0.000	0.000	0.000	0.000
37	A	632	THR	0	-0.010	-0.006	15.710	0.131	0.131	0.000	0.000	0.000	0.000
38	A	633	ILE	0	0.005	0.014	17.369	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	634	GLN	0	0.026	0.015	17.580	0.047	0.047	0.000	0.000	0.000	0.000
40	A	635	THR	0	-0.018	-0.019	21.310	0.009	0.009	0.000	0.000	0.000	0.000
41	A	636	ARG	1	0.851	0.903	24.326	0.183	0.183	0.000	0.000	0.000	0.000
42	A	637	THR	0	0.042	0.020	26.229	0.003	0.003	0.000	0.000	0.000	0.000
43	A	638	PRO	0	0.037	0.013	29.850	0.003	0.003	0.000	0.000	0.000	0.000
44	A	639	PHE	0	-0.012	0.004	32.216	0.006	0.006	0.000	0.000	0.000	0.000
45	A	640	SER	0	-0.064	-0.004	27.045	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	641	VAL	0	0.013	0.008	27.430	0.011	0.011	0.000	0.000	0.000	0.000
47	A	642	GLY	0	-0.028	-0.022	23.979	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	643	TRP	0	-0.022	-0.024	20.797	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	644	GLN	0	-0.009	0.006	22.907	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	645	ALA	0	0.012	-0.002	21.712	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	646	VAL	0	0.001	-0.008	22.901	0.037	0.037	0.000	0.000	0.000	0.000
52	A	647	ALA	0	0.025	0.030	24.027	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	648	THR	0	-0.024	-0.038	22.893	0.003	0.003	0.000	0.000	0.000	0.000
54	A	649	VAL	0	-0.011	0.008	25.916	0.013	0.013	0.000	0.000	0.000	0.000
55	A	650	PRO	0	0.021	-0.012	23.431	0.009	0.009	0.000	0.000	0.000	0.000
56	A	651	GLU	-1	-0.914	-0.943	24.442	-0.379	-0.379	0.000	0.000	0.000	0.000
57	A	652	ILE	0	-0.023	-0.010	19.109	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	653	LEU	0	-0.021	0.005	18.550	0.021	0.021	0.000	0.000	0.000	0.000
59	A	654	ASN	0	0.084	0.034	16.683	-0.127	-0.127	0.000	0.000	0.000	0.000
60	A	655	GLY	0	0.045	0.021	13.740	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	656	GLN	0	-0.050	-0.030	14.525	0.022	0.022	0.000	0.000	0.000	0.000
62	A	657	THR	0	-0.065	-0.025	17.296	0.116	0.116	0.000	0.000	0.000	0.000
63	A	658	TYR	0	0.037	-0.002	15.084	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	659	ASN	0	-0.017	-0.026	20.042	0.083	0.083	0.000	0.000	0.000	0.000
65	A	660	ALA	0	0.008	0.018	23.298	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	661	THR	0	-0.019	-0.004	25.136	0.029	0.029	0.000	0.000	0.000	0.000
67	A	662	VAL	0	0.008	0.013	25.192	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	663	VAL	0	-0.022	-0.030	27.887	0.030	0.030	0.000	0.000	0.000	0.000
69	A	664	GLY	0	0.007	0.006	29.817	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	665	LEU	0	-0.079	-0.015	28.860	0.006	0.006	0.000	0.000	0.000	0.000
71	A	666	SER	0	0.042	0.009	32.606	0.010	0.010	0.000	0.000	0.000	0.000
72	A	667	PRO	0	0.041	0.013	35.544	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	668	TRP	0	-0.024	0.002	38.126	0.003	0.003	0.000	0.000	0.000	0.000
74	A	669	VAL	0	-0.001	0.010	33.057	0.008	0.008	0.000	0.000	0.000	0.000
75	A	670	GLU	-1	-0.858	-0.921	32.779	-0.125	-0.125	0.000	0.000	0.000	0.000
76	A	671	TYR	0	0.014	-0.006	28.565	0.002	0.002	0.000	0.000	0.000	0.000
77	A	672	GLU	-1	-0.768	-0.847	24.864	-0.201	-0.201	0.000	0.000	0.000	0.000
78	A	673	PHE	0	0.019	-0.016	23.246	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	674	ARG	1	0.889	0.961	17.281	0.396	0.396	0.000	0.000	0.000	0.000
80	A	675	VAL	0	0.031	0.006	16.015	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	676	VAL	0	-0.002	0.001	11.971	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	677	ALA	0	0.030	0.021	10.079	0.032	0.032	0.000	0.000	0.000	0.000
83	A	678	GLY	0	0.025	0.009	9.566	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	679	ASN	0	-0.015	-0.034	4.682	-1.981	-2.021	-0.001	-0.017	0.058	0.000
85	A	680	ASN	0	0.005	0.019	7.145	0.051	0.051	0.000	0.000	0.000	0.000
86	A	681	ILE	0	-0.034	-0.017	1.937	2.276	-1.634	8.110	-1.840	-2.360	-0.006
87	A	682	GLY	0	0.019	0.002	5.731	0.723	0.723	0.000	0.000	0.000	0.000
88	A	683	ILE	0	-0.025	-0.013	6.537	-0.287	-0.287	0.000	0.000	0.000	0.000
89	A	684	GLY	0	0.019	0.021	6.978	0.007	0.007	0.000	0.000	0.000	0.000
90	A	685	GLU	-1	-0.886	-0.948	7.950	0.103	0.103	0.000	0.000	0.000	0.000
91	A	686	PRO	0	-0.074	-0.048	9.941	-0.130	-0.130	0.000	0.000	0.000	0.000
92	A	687	SER	0	0.017	0.016	13.612	0.066	0.066	0.000	0.000	0.000	0.000
93	A	688	LYS	1	0.927	0.955	15.452	0.292	0.292	0.000	0.000	0.000	0.000
94	A	689	PRO	0	-0.025	-0.012	18.511	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	690	SER	0	0.008	0.003	21.610	0.008	0.008	0.000	0.000	0.000	0.000
96	A	691	GLU	-1	-0.937	-0.966	24.226	-0.151	-0.151	0.000	0.000	0.000	0.000
97	A	692	LEU	0	-0.045	-0.013	27.540	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	693	LEU	0	0.016	-0.007	29.393	0.010	0.010	0.000	0.000	0.000	0.000
99	A	694	ARG	1	0.831	0.928	32.096	0.114	0.114	0.000	0.000	0.000	0.000
100	A	695	THR	0	-0.070	-0.023	33.176	0.001	0.001	0.000	0.000	0.000	0.000
101	A	696	LYS	1	0.872	0.923	35.601	0.173	0.173	0.000	0.000	0.000	0.000
102	A	697	ALA	0	0.064	0.034	39.151	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	698	SER	0	-0.076	-0.057	41.742	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	699	VAL	0	0.037	0.047	43.428	0.003	0.003	0.000	0.000	0.000	0.000
105	A	700	PRO	0	-0.033	0.004	44.317	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	701	ASN	0	0.018	-0.004	41.657	0.006	0.006	0.000	0.000	0.000	0.000
107	A	702	VAL	0	-0.015	-0.003	41.466	0.000	0.000	0.000	0.000	0.000	0.000
108	A	703	ALA	0	0.002	0.016	44.850	0.003	0.003	0.000	0.000	0.000	0.000
109	A	704	PRO	0	0.017	0.010	47.231	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	705	GLY	0	0.035	0.017	48.272	0.000	0.000	0.000	0.000	0.000	0.000
111	A	706	ASN	0	-0.071	-0.046	49.163	0.004	0.004	0.000	0.000	0.000	0.000
112	A	707	ILE	0	0.008	0.015	51.806	0.003	0.003	0.000	0.000	0.000	0.000
113	A	708	ASN	0	-0.035	-0.034	54.666	0.003	0.003	0.000	0.000	0.000	0.000
114	A	709	GLY	0	0.039	0.022	57.777	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	710	GLY	0	-0.018	0.006	60.750	0.001	0.001	0.000	0.000	0.000	0.000
116	A	711	GLY	0	0.004	-0.006	64.101	0.000	0.000	0.000	0.000	0.000	0.000
117	A	712	GLY	0	-0.014	-0.009	66.653	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	713	SER	0	-0.011	-0.044	68.120	0.001	0.001	0.000	0.000	0.000	0.000
119	A	714	ARG	1	0.891	0.920	71.457	0.023	0.023	0.000	0.000	0.000	0.000
120	A	715	SER	0	-0.044	-0.023	73.547	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	716	GLU	-1	-0.755	-0.844	68.191	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	717	LEU	0	-0.001	0.010	64.794	0.000	0.000	0.000	0.000	0.000	0.000
123	A	718	VAL	0	-0.030	-0.008	61.820	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	719	ILE	0	0.016	0.005	58.157	0.000	0.000	0.000	0.000	0.000	0.000
125	A	720	THR	0	0.003	-0.017	56.142	0.001	0.001	0.000	0.000	0.000	0.000
126	A	721	TRP	0	-0.065	-0.018	50.973	0.001	0.001	0.000	0.000	0.000	0.000
127	A	722	GLU	-1	-0.898	-0.950	46.584	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	723	ALA	0	-0.046	-0.025	47.938	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	724	ILE	0	-0.006	0.001	44.136	0.000	0.000	0.000	0.000	0.000	0.000
130	A	725	PRO	0	0.000	-0.002	39.598	0.003	0.003	0.000	0.000	0.000	0.000
131	A	726	GLU	-1	-0.886	-0.944	40.057	-0.081	-0.081	0.000	0.000	0.000	0.000
132	A	727	GLU	-1	-0.900	-0.949	35.857	-0.112	-0.112	0.000	0.000	0.000	0.000
133	A	728	LEU	0	-0.047	-0.041	38.238	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	729	GLN	0	0.026	0.011	40.965	0.004	0.004	0.000	0.000	0.000	0.000
135	A	730	ASN	0	-0.061	-0.048	39.354	0.004	0.004	0.000	0.000	0.000	0.000
136	A	731	GLY	0	0.112	0.035	41.877	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	732	GLU	-1	-0.943	-0.954	44.101	-0.083	-0.083	0.000	0.000	0.000	0.000
138	A	733	GLY	0	0.009	-0.007	46.556	0.000	0.000	0.000	0.000	0.000	0.000
139	A	734	PHE	0	-0.002	0.007	46.719	0.000	0.000	0.000	0.000	0.000	0.000
140	A	735	GLY	0	0.013	-0.004	48.948	0.004	0.004	0.000	0.000	0.000	0.000
141	A	736	TYR	0	-0.004	-0.018	48.321	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	737	ILE	0	-0.039	-0.029	53.076	0.003	0.003	0.000	0.000	0.000	0.000
143	A	738	VAL	0	0.031	0.025	55.792	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	739	MET	0	-0.010	-0.005	58.005	0.000	0.000	0.000	0.000	0.000	0.000
145	A	740	PHE	0	0.018	-0.005	60.495	0.000	0.000	0.000	0.000	0.000	0.000
146	A	741	ARG	1	0.830	0.894	63.561	0.051	0.051	0.000	0.000	0.000	0.000
147	A	742	PRO	0	0.041	0.033	66.825	0.000	0.000	0.000	0.000	0.000	0.000
148	A	743	VAL	0	0.030	0.011	67.265	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	744	GLY	0	-0.026	-0.002	69.123	0.001	0.001	0.000	0.000	0.000	0.000
150	A	745	THR	0	-0.034	-0.002	69.653	0.001	0.001	0.000	0.000	0.000	0.000
151	A	746	THR	0	-0.009	-0.011	68.085	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	747	ALA	0	-0.007	0.002	66.674	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	748	TRP	0	-0.002	-0.012	61.340	0.001	0.001	0.000	0.000	0.000	0.000
154	A	749	MET	0	-0.022	0.006	64.939	0.001	0.001	0.000	0.000	0.000	0.000
155	A	750	LYS	1	0.826	0.889	58.045	0.063	0.063	0.000	0.000	0.000	0.000
156	A	751	GLU	-1	-0.901	-0.946	60.830	-0.044	-0.044	0.000	0.000	0.000	0.000
157	A	752	ARG	1	0.873	0.948	55.236	0.063	0.063	0.000	0.000	0.000	0.000
158	A	753	VAL	0	-0.007	-0.003	55.672	0.003	0.003	0.000	0.000	0.000	0.000
159	A	754	ALA	0	0.005	0.014	53.556	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	755	LEU	0	0.027	0.010	50.331	0.002	0.002	0.000	0.000	0.000	0.000
161	A	756	VAL	0	0.050	0.035	44.829	0.001	0.001	0.000	0.000	0.000	0.000
162	A	757	GLU	-1	-0.817	-0.910	47.378	-0.058	-0.058	0.000	0.000	0.000	0.000
163	A	758	SER	0	-0.079	-0.027	49.206	0.003	0.003	0.000	0.000	0.000	0.000
164	A	759	SER	0	0.044	-0.001	51.831	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	760	LYS	1	0.911	0.950	53.741	0.036	0.036	0.000	0.000	0.000	0.000
166	A	761	PHE	0	-0.023	0.008	57.544	0.000	0.000	0.000	0.000	0.000	0.000
167	A	762	ILE	0	-0.054	-0.028	60.313	0.001	0.001	0.000	0.000	0.000	0.000
168	A	763	TYR	0	0.060	0.050	64.053	0.000	0.000	0.000	0.000	0.000	0.000
169	A	764	ARG	1	0.864	0.907	66.625	0.033	0.033	0.000	0.000	0.000	0.000
170	A	765	ASN	0	0.018	-0.002	70.215	0.001	0.001	0.000	0.000	0.000	0.000
171	A	766	GLU	-1	-0.839	-0.911	73.350	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	767	SER	0	-0.065	-0.029	76.448	0.001	0.001	0.000	0.000	0.000	0.000
173	A	768	ILE	0	-0.087	-0.019	71.181	0.000	0.000	0.000	0.000	0.000	0.000
174	A	769	MET	0	0.013	0.008	75.383	0.002	0.002	0.000	0.000	0.000	0.000
175	A	770	PRO	0	0.026	0.001	74.060	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	771	LEU	0	-0.077	-0.018	70.457	0.000	0.000	0.000	0.000	0.000	0.000
177	A	772	SER	0	-0.001	-0.015	71.786	0.000	0.000	0.000	0.000	0.000	0.000
178	A	773	PRO	0	-0.017	0.005	68.271	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	774	PHE	0	0.012	-0.008	65.571	0.000	0.000	0.000	0.000	0.000	0.000
180	A	775	GLU	-1	-0.826	-0.898	63.048	-0.049	-0.049	0.000	0.000	0.000	0.000
181	A	776	VAL	0	0.002	-0.018	59.109	0.000	0.000	0.000	0.000	0.000	0.000
182	A	777	LYS	1	0.885	0.951	56.053	0.065	0.065	0.000	0.000	0.000	0.000
183	A	778	VAL	0	0.009	0.000	53.184	0.001	0.001	0.000	0.000	0.000	0.000
184	A	779	GLY	0	0.033	0.006	51.877	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	780	VAL	0	-0.014	0.019	47.465	0.003	0.003	0.000	0.000	0.000	0.000
186	A	781	TYR	0	-0.015	-0.001	50.367	0.000	0.000	0.000	0.000	0.000	0.000
187	A	782	ASN	0	0.021	-0.006	45.510	0.002	0.002	0.000	0.000	0.000	0.000
188	A	783	ASN	0	0.004	-0.005	48.559	0.005	0.005	0.000	0.000	0.000	0.000
189	A	784	GLU	-1	-0.934	-0.954	45.366	-0.103	-0.103	0.000	0.000	0.000	0.000
190	A	785	GLY	0	-0.039	-0.016	48.878	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	786	GLU	-1	-0.891	-0.965	50.749	-0.069	-0.069	0.000	0.000	0.000	0.000
192	A	787	GLY	0	0.041	0.027	48.708	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	788	SER	0	-0.082	-0.032	46.957	0.005	0.005	0.000	0.000	0.000	0.000
194	A	789	LEU	0	0.003	-0.031	49.869	0.004	0.004	0.000	0.000	0.000	0.000
195	A	790	SER	0	0.057	0.038	51.184	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	791	THR	0	-0.012	-0.016	51.806	0.000	0.000	0.000	0.000	0.000	0.000
197	A	792	VAL	0	-0.048	-0.024	54.238	0.001	0.001	0.000	0.000	0.000	0.000
198	A	793	THR	0	-0.001	0.013	57.222	0.000	0.000	0.000	0.000	0.000	0.000
199	A	794	ILE	0	-0.014	-0.012	59.158	0.000	0.000	0.000	0.000	0.000	0.000
200	A	795	VAL	0	-0.019	0.007	60.772	0.001	0.001	0.000	0.000	0.000	0.000
201	A	796	TYR	0	-0.035	-0.028	63.684	0.000	0.000	0.000	0.000	0.000	0.000
202	A	797	SER	0	-0.020	-0.013	66.761	0.000	0.000	0.000	0.000	0.000	0.000
203	A	798	GLY	0	0.071	0.049	69.245	0.000	0.000	0.000	0.000	0.000	0.000
204	A	799	GLU	-1	-0.779	-0.870	70.031	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	800	ASP	-1	-0.840	-0.909	72.942	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	801	GLU	-1	-0.873	-0.930	70.965	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	802	PRO	0	-0.057	-0.026	72.887	0.001	0.001	0.000	0.000	0.000	0.000
208	A	803	GLN	0	0.000	-0.007	76.019	0.001	0.001	0.000	0.000	0.000	0.000
209	A	804	LEU	0	-0.039	-0.015	79.097	0.001	0.001	0.000	0.000	0.000	0.000
210	A	805	ALA	0	0.039	0.028	77.637	0.000	0.000	0.000	0.000	0.000	0.000
211	A	806	PRO	0	-0.038	-0.008	75.162	0.000	0.000	0.000	0.000	0.000	0.000
212	A	807	ARG	1	0.968	0.963	78.500	0.011	0.011	0.000	0.000	0.000	0.000
213	A	808	GLY	0	0.042	0.021	80.433	0.000	0.000	0.000	0.000	0.000	0.000
214	A	809	THR	0	-0.027	-0.016	75.709	0.000	0.000	0.000	0.000	0.000	0.000
215	A	810	SER	0	-0.024	-0.004	77.280	0.001	0.001	0.000	0.000	0.000	0.000
216	A	811	VAL	0	0.002	-0.012	72.185	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	812	GLN	0	0.053	0.036	74.010	0.000	0.000	0.000	0.000	0.000	0.000
218	A	813	SER	0	-0.005	-0.008	70.055	0.000	0.000	0.000	0.000	0.000	0.000
219	A	814	PHE	0	0.030	0.020	70.563	0.001	0.001	0.000	0.000	0.000	0.000
220	A	815	SER	0	-0.017	-0.029	65.497	0.002	0.002	0.000	0.000	0.000	0.000
221	A	816	ALA	0	0.032	0.012	65.242	0.000	0.000	0.000	0.000	0.000	0.000
222	A	817	SER	0	-0.001	0.004	61.799	0.000	0.000	0.000	0.000	0.000	0.000
223	A	818	GLU	-1	-0.825	-0.890	63.651	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	819	MET	0	-0.049	0.000	66.288	0.001	0.001	0.000	0.000	0.000	0.000
225	A	820	GLU	-1	-0.849	-0.901	68.588	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	821	VAL	0	-0.028	-0.011	70.132	0.000	0.000	0.000	0.000	0.000	0.000
227	A	822	SER	0	0.032	0.012	72.613	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	823	TRP	0	-0.053	-0.025	70.746	0.000	0.000	0.000	0.000	0.000	0.000
229	A	824	ASN	0	-0.008	-0.005	77.671	0.000	0.000	0.000	0.000	0.000	0.000
230	A	825	ALA	0	0.016	0.004	77.931	0.000	0.000	0.000	0.000	0.000	0.000
231	A	826	ILE	0	-0.039	-0.021	77.266	0.001	0.001	0.000	0.000	0.000	0.000
232	A	827	ALA	0	-0.011	0.002	80.062	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	828	TRP	0	0.023	0.011	79.680	0.000	0.000	0.000	0.000	0.000	0.000
234	A	829	ASN	0	0.041	0.013	82.228	0.000	0.000	0.000	0.000	0.000	0.000
235	A	830	ARG	1	0.997	1.000	82.425	0.018	0.018	0.000	0.000	0.000	0.000
236	A	831	ASN	0	-0.028	-0.010	82.383	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	832	THR	0	-0.066	-0.027	80.732	0.000	0.000	0.000	0.000	0.000	0.000
238	A	833	GLY	0	0.069	0.030	76.942	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	834	ARG	1	0.820	0.884	70.128	0.027	0.027	0.000	0.000	0.000	0.000
240	A	835	VAL	0	0.015	-0.007	73.943	0.000	0.000	0.000	0.000	0.000	0.000
241	A	836	LEU	0	-0.016	-0.002	68.753	0.000	0.000	0.000	0.000	0.000	0.000
242	A	837	GLY	0	0.037	0.024	69.654	0.000	0.000	0.000	0.000	0.000	0.000
243	A	838	TYR	0	0.015	0.013	69.832	0.001	0.001	0.000	0.000	0.000	0.000
244	A	839	GLU	-1	-0.745	-0.867	65.333	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	840	VAL	0	0.002	-0.015	67.387	0.001	0.001	0.000	0.000	0.000	0.000
246	A	841	LEU	0	-0.021	-0.017	66.585	0.000	0.000	0.000	0.000	0.000	0.000
247	A	842	TYR	0	0.004	-0.014	61.451	0.000	0.000	0.000	0.000	0.000	0.000
248	A	843	TRP	0	0.021	0.022	65.492	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	844	THR	0	-0.055	-0.046	64.485	0.001	0.001	0.000	0.000	0.000	0.000
250	A	845	ASP	-1	-0.862	-0.945	66.207	0.000	0.000	0.000	0.000	0.000	0.000
251	A	846	ASN	0	-0.053	-0.023	63.285	0.002	0.002	0.000	0.000	0.000	0.000
252	A	847	SER	0	0.013	-0.007	64.725	0.000	0.000	0.000	0.000	0.000	0.000
253	A	848	LYS	1	0.895	0.949	59.606	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	849	GLU	-1	-0.742	-0.828	59.194	0.005	0.005	0.000	0.000	0.000	0.000
255	A	850	SER	0	0.041	0.045	61.666	0.000	0.000	0.000	0.000	0.000	0.000
256	A	851	MET	0	-0.048	-0.004	60.500	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	852	ILE	0	0.050	0.001	61.858	0.000	0.000	0.000	0.000	0.000	0.000
258	A	853	GLY	0	0.001	0.015	61.504	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	854	LYS	1	0.933	0.965	61.755	0.016	0.016	0.000	0.000	0.000	0.000
260	A	855	ILE	0	0.019	0.009	61.576	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	856	ARG	1	0.860	0.928	63.365	0.021	0.021	0.000	0.000	0.000	0.000
262	A	857	VAL	0	0.014	0.016	64.708	0.000	0.000	0.000	0.000	0.000	0.000
263	A	858	SER	0	0.014	-0.002	65.099	0.000	0.000	0.000	0.000	0.000	0.000
264	A	859	GLY	0	0.011	0.004	68.078	0.001	0.001	0.000	0.000	0.000	0.000
265	A	860	ASN	0	-0.018	-0.021	71.351	0.000	0.000	0.000	0.000	0.000	0.000
266	A	861	VAL	0	-0.008	0.006	69.508	0.001	0.001	0.000	0.000	0.000	0.000
267	A	862	THR	0	-0.010	-0.012	72.508	0.000	0.000	0.000	0.000	0.000	0.000
268	A	863	THR	0	-0.004	-0.026	71.651	0.001	0.001	0.000	0.000	0.000	0.000
269	A	864	LYS	1	0.873	0.933	63.163	0.010	0.010	0.000	0.000	0.000	0.000
270	A	865	ASN	0	0.033	0.013	66.233	0.001	0.001	0.000	0.000	0.000	0.000
271	A	866	ILE	0	-0.041	-0.019	63.851	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	867	THR	0	0.052	0.017	60.327	0.001	0.001	0.000	0.000	0.000	0.000
273	A	868	GLY	0	-0.026	-0.011	59.226	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	869	LEU	0	-0.056	-0.021	59.882	0.001	0.001	0.000	0.000	0.000	0.000
275	A	870	ARG	1	0.802	0.862	59.360	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	871	ALA	0	0.047	0.031	63.044	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	872	ASN	0	-0.065	-0.025	65.444	0.001	0.001	0.000	0.000	0.000	0.000
278	A	873	THR	0	-0.020	-0.016	65.696	0.001	0.001	0.000	0.000	0.000	0.000
279	A	874	ILE	0	0.027	0.022	68.521	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	875	TYR	0	0.022	0.022	63.178	0.000	0.000	0.000	0.000	0.000	0.000
281	A	876	PHE	0	0.007	-0.001	69.894	0.000	0.000	0.000	0.000	0.000	0.000
282	A	877	ALA	0	0.001	-0.001	69.963	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	878	SER	0	0.014	0.004	71.485	0.000	0.000	0.000	0.000	0.000	0.000
284	A	879	VAL	0	-0.001	0.016	71.233	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	880	ARG	1	0.900	0.944	67.106	0.016	0.016	0.000	0.000	0.000	0.000
286	A	881	ALA	0	0.032	0.029	71.517	0.000	0.000	0.000	0.000	0.000	0.000
287	A	882	TYR	0	-0.041	-0.032	66.816	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	883	ASN	0	-0.048	-0.041	69.973	0.000	0.000	0.000	0.000	0.000	0.000
289	A	884	THR	0	-0.047	-0.060	66.806	0.000	0.000	0.000	0.000	0.000	0.000
290	A	885	ALA	0	-0.009	0.016	66.764	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	886	GLY	0	0.020	0.030	67.480	0.000	0.000	0.000	0.000	0.000	0.000
292	A	887	THR	0	-0.083	-0.054	68.073	0.000	0.000	0.000	0.000	0.000	0.000
293	A	888	GLY	0	0.073	0.052	70.536	0.000	0.000	0.000	0.000	0.000	0.000
294	A	889	PRO	0	-0.045	-0.029	73.310	0.000	0.000	0.000	0.000	0.000	0.000
295	A	890	SER	0	-0.002	-0.027	72.988	0.000	0.000	0.000	0.000	0.000	0.000
296	A	891	SER	0	-0.036	0.000	74.967	0.000	0.000	0.000	0.000	0.000	0.000
297	A	892	LEU	0	-0.018	-0.016	76.818	0.000	0.000	0.000	0.000	0.000	0.000
298	A	893	PRO	0	-0.016	-0.003	74.800	0.000	0.000	0.000	0.000	0.000	0.000
299	A	894	VAL	0	0.003	0.015	75.366	0.000	0.000	0.000	0.000	0.000	0.000
300	A	895	ASN	0	-0.045	-0.029	74.130	0.000	0.000	0.000	0.000	0.000	0.000
301	A	896	VAL	0	0.027	0.026	72.093	0.000	0.000	0.000	0.000	0.000	0.000
302	A	897	THR	0	-0.020	-0.029	71.896	0.000	0.000	0.000	0.000	0.000	0.000
303	A	898	THR	0	-0.032	-0.005	66.984	0.000	0.000	0.000	0.000	0.000	0.000
304	A	899	LYS	1	0.910	0.945	68.587	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:596:SER)