FMO DATABASE

FMODB ID: K3VL3

Calculation Name: 3MYD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MYD

Chain ID: A

ChEMBL ID:

UniProt ID: O06758

Base Structure: X-ray

Registration Date: 2023-03-14

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	348
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5303693.557076
FMO2-HF: Nuclear repulsion	5167863.119396
FMO2-HF: Total energy	-135830.43768
FMO2-MP2: Total energy	-136229.710656

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:385:GLU)

Summations of interaction energy for fragment #1(A:385:GLU)

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.
-4.374	-6.478	20.152	-9.059	-8.99	0.102

Interaction energy analysis for fragmet #1(A:385:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.883 / q_NPA : -0.961

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	387	GLN	0	-0.047	-0.027	1.745	-32.455	-36.014	19.905	-8.634	-7.713	0.089
4	A	388	ALA	0	0.019	0.011	2.891	-15.614	-14.218	0.248	-0.408	-1.236	0.013
5	A	389	ILE	0	-0.009	-0.013	4.639	-10.135	-10.076	-0.001	-0.017	-0.041	0.000
6	A	390	ASP	-1	-0.875	-0.941	6.685	35.072	35.072	0.000	0.000	0.000	0.000
7	A	391	GLU	-1	-0.977	-0.981	7.010	27.473	27.473	0.000	0.000	0.000	0.000
8	A	392	VAL	0	-0.084	-0.035	8.557	-4.293	-4.293	0.000	0.000	0.000	0.000
9	A	393	LEU	0	-0.061	-0.039	10.558	-3.277	-3.277	0.000	0.000	0.000	0.000
10	A	394	LYS	1	0.930	0.997	11.808	-25.125	-25.125	0.000	0.000	0.000	0.000
11	A	395	ILE	0	-0.017	0.002	13.508	-1.173	-1.173	0.000	0.000	0.000	0.000
12	A	396	GLU	-1	-0.932	-0.983	17.046	17.161	17.161	0.000	0.000	0.000	0.000
13	A	397	PHE	0	-0.048	-0.040	16.310	-0.955	-0.955	0.000	0.000	0.000	0.000
14	A	398	LEU	0	0.041	0.020	20.798	0.343	0.343	0.000	0.000	0.000	0.000
15	A	399	GLU	-1	-0.925	-0.986	17.232	18.894	18.894	0.000	0.000	0.000	0.000
16	A	400	LEU	0	0.007	0.021	21.481	-0.214	-0.214	0.000	0.000	0.000	0.000
17	A	401	ALA	0	-0.013	-0.014	20.111	0.249	0.249	0.000	0.000	0.000	0.000
18	A	402	LEU	0	-0.001	-0.019	22.099	-0.595	-0.595	0.000	0.000	0.000	0.000
19	A	403	GLY	0	0.086	0.060	23.292	0.619	0.619	0.000	0.000	0.000	0.000
20	A	404	TYR	0	-0.004	-0.019	24.538	-0.479	-0.479	0.000	0.000	0.000	0.000
21	A	405	GLN	0	-0.009	-0.014	25.870	0.003	0.003	0.000	0.000	0.000	0.000
22	A	406	LEU	0	-0.023	-0.008	27.918	-0.404	-0.404	0.000	0.000	0.000	0.000
23	A	407	ILE	0	0.009	0.021	24.095	-0.153	-0.153	0.000	0.000	0.000	0.000
24	A	408	SER	0	-0.016	-0.008	28.072	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	409	LEU	0	0.025	0.011	31.413	-0.269	-0.269	0.000	0.000	0.000	0.000
26	A	410	ALA	0	-0.059	-0.032	28.775	-0.167	-0.167	0.000	0.000	0.000	0.000
27	A	411	ASP	-1	-0.882	-0.940	30.796	10.076	10.076	0.000	0.000	0.000	0.000
28	A	412	MET	0	0.040	0.009	32.003	-0.188	-0.188	0.000	0.000	0.000	0.000
29	A	413	LYS	1	0.851	0.934	31.592	-10.086	-10.086	0.000	0.000	0.000	0.000
30	A	414	GLN	0	-0.024	-0.006	34.530	-0.248	-0.248	0.000	0.000	0.000	0.000
31	A	415	GLY	0	-0.018	-0.005	36.610	-0.182	-0.182	0.000	0.000	0.000	0.000
32	A	416	GLY	0	0.005	0.019	34.848	-0.135	-0.135	0.000	0.000	0.000	0.000
33	A	417	ASP	-1	-0.810	-0.919	35.380	8.874	8.874	0.000	0.000	0.000	0.000
34	A	418	LEU	0	0.006	0.002	29.333	0.093	0.093	0.000	0.000	0.000	0.000
35	A	419	LEU	0	0.046	0.030	27.574	0.193	0.193	0.000	0.000	0.000	0.000
36	A	420	GLU	-1	-0.964	-0.962	30.958	8.999	8.999	0.000	0.000	0.000	0.000
37	A	421	ARG	1	0.937	0.969	33.959	-8.432	-8.432	0.000	0.000	0.000	0.000
38	A	422	ILE	0	0.007	0.008	27.838	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	423	ARG	1	0.829	0.883	28.769	-10.421	-10.421	0.000	0.000	0.000	0.000
40	A	424	GLY	0	-0.001	-0.001	30.967	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	425	ILE	0	0.025	0.024	31.315	-0.268	-0.268	0.000	0.000	0.000	0.000
42	A	426	ARG	1	0.937	0.965	29.598	-11.296	-11.296	0.000	0.000	0.000	0.000
43	A	427	LYS	1	0.934	0.960	32.389	-8.950	-8.950	0.000	0.000	0.000	0.000
44	A	428	LYS	1	0.963	0.999	35.831	-8.221	-8.221	0.000	0.000	0.000	0.000
45	A	429	ILE	0	0.042	0.023	33.184	-0.205	-0.205	0.000	0.000	0.000	0.000
46	A	430	ALA	0	-0.017	0.005	35.079	-0.128	-0.128	0.000	0.000	0.000	0.000
47	A	431	SER	0	-0.043	-0.030	36.546	-0.142	-0.142	0.000	0.000	0.000	0.000
48	A	432	ASP	-1	-0.899	-0.949	39.464	7.749	7.749	0.000	0.000	0.000	0.000
49	A	433	TYR	0	-0.024	-0.042	36.794	-0.113	-0.113	0.000	0.000	0.000	0.000
50	A	434	GLY	0	-0.007	0.007	38.419	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	435	PHE	0	0.028	0.017	30.857	0.039	0.039	0.000	0.000	0.000	0.000
52	A	436	LEU	0	-0.060	-0.035	31.448	-0.071	-0.071	0.000	0.000	0.000	0.000
53	A	437	MET	0	0.026	0.039	28.038	0.314	0.314	0.000	0.000	0.000	0.000
54	A	438	PRO	0	-0.008	-0.011	23.965	-0.253	-0.253	0.000	0.000	0.000	0.000
55	A	439	GLN	0	-0.057	-0.027	25.513	-0.106	-0.106	0.000	0.000	0.000	0.000
56	A	440	ILE	0	0.038	0.015	24.424	0.588	0.588	0.000	0.000	0.000	0.000
57	A	441	ARG	1	0.877	0.950	18.961	-16.232	-16.232	0.000	0.000	0.000	0.000
58	A	442	ILE	0	-0.002	-0.004	22.476	-0.074	-0.074	0.000	0.000	0.000	0.000
59	A	443	ARG	1	0.924	0.973	13.449	-20.537	-20.537	0.000	0.000	0.000	0.000
60	A	444	ASP	-1	-0.887	-0.916	19.648	15.643	15.643	0.000	0.000	0.000	0.000
61	A	445	ASN	0	-0.005	-0.037	18.316	1.516	1.516	0.000	0.000	0.000	0.000
62	A	446	LEU	0	0.014	-0.008	18.690	-0.800	-0.800	0.000	0.000	0.000	0.000
63	A	447	GLN	0	-0.013	0.004	16.543	-0.818	-0.818	0.000	0.000	0.000	0.000
64	A	448	LEU	0	-0.033	0.003	19.899	-0.372	-0.372	0.000	0.000	0.000	0.000
65	A	449	PRO	0	0.038	0.014	23.027	-0.223	-0.223	0.000	0.000	0.000	0.000
66	A	450	PRO	0	0.028	0.014	26.524	0.038	0.038	0.000	0.000	0.000	0.000
67	A	451	THR	0	0.013	-0.002	27.687	0.106	0.106	0.000	0.000	0.000	0.000
68	A	452	HIS	0	-0.021	-0.016	26.961	-0.354	-0.354	0.000	0.000	0.000	0.000
69	A	453	TYR	0	-0.058	-0.069	25.543	0.246	0.246	0.000	0.000	0.000	0.000
70	A	454	GLU	-1	-0.866	-0.943	20.075	15.529	15.529	0.000	0.000	0.000	0.000
71	A	455	ILE	0	-0.001	-0.006	23.256	0.261	0.261	0.000	0.000	0.000	0.000
72	A	456	LYS	1	0.918	0.964	15.700	-19.119	-19.119	0.000	0.000	0.000	0.000
73	A	457	LEU	0	0.034	0.022	21.138	-0.135	-0.135	0.000	0.000	0.000	0.000
74	A	458	LYS	1	0.926	0.963	18.124	-15.554	-15.554	0.000	0.000	0.000	0.000
75	A	459	GLY	0	-0.031	-0.017	15.635	0.854	0.854	0.000	0.000	0.000	0.000
76	A	460	ILE	0	-0.006	0.011	16.587	0.484	0.484	0.000	0.000	0.000	0.000
77	A	461	VAL	0	0.023	0.008	19.349	-0.371	-0.371	0.000	0.000	0.000	0.000
78	A	462	ILE	0	-0.038	-0.019	21.782	-0.324	-0.324	0.000	0.000	0.000	0.000
79	A	463	GLY	0	-0.005	-0.004	25.080	-0.656	-0.656	0.000	0.000	0.000	0.000
80	A	464	GLU	-1	-0.923	-0.951	25.052	13.236	13.236	0.000	0.000	0.000	0.000
81	A	465	GLY	0	0.024	0.007	27.489	-0.491	-0.491	0.000	0.000	0.000	0.000
82	A	466	MET	0	-0.050	-0.004	29.372	0.256	0.256	0.000	0.000	0.000	0.000
83	A	467	VAL	0	0.011	0.006	31.841	-0.297	-0.297	0.000	0.000	0.000	0.000
84	A	468	MET	0	-0.008	-0.008	34.047	0.095	0.095	0.000	0.000	0.000	0.000
85	A	469	PRO	0	0.000	0.001	33.143	-0.183	-0.183	0.000	0.000	0.000	0.000
86	A	470	ASP	-1	-0.903	-0.952	35.538	8.399	8.399	0.000	0.000	0.000	0.000
87	A	471	LYS	1	0.831	0.925	38.668	-7.874	-7.874	0.000	0.000	0.000	0.000
88	A	472	PHE	0	0.017	-0.020	40.537	0.100	0.100	0.000	0.000	0.000	0.000
89	A	473	LEU	0	0.017	0.026	39.799	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	474	ALA	0	0.000	0.009	42.900	-0.084	-0.084	0.000	0.000	0.000	0.000
91	A	475	MET	0	0.006	-0.016	43.974	0.106	0.106	0.000	0.000	0.000	0.000
92	A	476	ASN	0	0.071	0.033	47.359	-0.136	-0.136	0.000	0.000	0.000	0.000
93	A	477	THR	0	0.014	-0.002	47.963	0.082	0.082	0.000	0.000	0.000	0.000
94	A	478	GLY	0	0.014	0.007	50.553	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	479	PHE	0	-0.049	-0.034	54.126	-0.142	-0.142	0.000	0.000	0.000	0.000
96	A	480	VAL	0	-0.034	0.000	52.765	-0.055	-0.055	0.000	0.000	0.000	0.000
97	A	481	ASN	0	-0.087	-0.035	55.907	-0.139	-0.139	0.000	0.000	0.000	0.000
98	A	482	ARG	1	0.875	0.937	58.201	-5.404	-5.404	0.000	0.000	0.000	0.000
99	A	483	GLU	-1	-0.919	-0.973	53.410	6.119	6.119	0.000	0.000	0.000	0.000
100	A	484	ILE	0	-0.044	-0.022	50.125	-0.089	-0.089	0.000	0.000	0.000	0.000
101	A	485	GLU	-1	-0.950	-0.971	51.655	6.127	6.127	0.000	0.000	0.000	0.000
102	A	486	GLY	0	-0.001	-0.017	47.612	0.048	0.048	0.000	0.000	0.000	0.000
103	A	487	ILE	0	-0.062	-0.021	41.849	-0.045	-0.045	0.000	0.000	0.000	0.000
104	A	488	PRO	0	0.027	0.021	44.117	0.091	0.091	0.000	0.000	0.000	0.000
105	A	489	THR	0	-0.035	-0.025	38.784	0.199	0.199	0.000	0.000	0.000	0.000
106	A	490	LYS	1	0.906	0.966	39.332	-7.689	-7.689	0.000	0.000	0.000	0.000
107	A	491	GLU	-1	-0.774	-0.896	38.372	8.589	8.589	0.000	0.000	0.000	0.000
108	A	492	PRO	0	-0.030	-0.021	33.750	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	493	ALA	0	-0.071	-0.035	35.218	0.211	0.211	0.000	0.000	0.000	0.000
110	A	494	PHE	0	-0.035	-0.030	36.508	0.037	0.037	0.000	0.000	0.000	0.000
111	A	495	GLY	0	0.002	0.020	39.058	-0.110	-0.110	0.000	0.000	0.000	0.000
112	A	496	MET	0	-0.051	-0.006	40.056	-0.249	-0.249	0.000	0.000	0.000	0.000
113	A	497	ASP	-1	-0.889	-0.944	42.455	7.252	7.252	0.000	0.000	0.000	0.000
114	A	498	ALA	0	-0.023	-0.017	42.585	-0.053	-0.053	0.000	0.000	0.000	0.000
115	A	499	LEU	0	0.000	0.003	44.716	0.013	0.013	0.000	0.000	0.000	0.000
116	A	500	TRP	0	0.033	0.014	37.138	0.056	0.056	0.000	0.000	0.000	0.000
117	A	501	ILE	0	-0.008	-0.013	43.230	-0.149	-0.149	0.000	0.000	0.000	0.000
118	A	502	ASP	-1	-0.833	-0.942	44.477	7.300	7.300	0.000	0.000	0.000	0.000
119	A	503	ALA	0	0.066	0.025	45.108	-0.116	-0.116	0.000	0.000	0.000	0.000
120	A	504	LYS	1	0.911	0.957	46.688	-6.645	-6.645	0.000	0.000	0.000	0.000
121	A	505	ASN	0	0.002	-0.007	48.880	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	506	LYS	1	0.906	0.974	46.027	-7.111	-7.111	0.000	0.000	0.000	0.000
123	A	507	GLU	-1	-0.928	-0.956	50.234	5.793	5.793	0.000	0.000	0.000	0.000
124	A	508	GLU	-1	-0.826	-0.922	53.823	5.549	5.549	0.000	0.000	0.000	0.000
125	A	509	ALA	0	-0.018	-0.010	50.917	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	510	ILE	0	-0.012	-0.020	50.514	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	511	ILE	0	-0.028	0.003	53.817	-0.070	-0.070	0.000	0.000	0.000	0.000
128	A	512	GLN	0	-0.016	-0.006	55.439	-0.145	-0.145	0.000	0.000	0.000	0.000
129	A	513	GLY	0	0.036	0.030	55.499	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	514	TYR	0	-0.020	0.001	49.593	0.043	0.043	0.000	0.000	0.000	0.000
131	A	515	THR	0	0.013	0.022	46.460	-0.037	-0.037	0.000	0.000	0.000	0.000
132	A	516	ILE	0	-0.040	-0.034	45.269	0.082	0.082	0.000	0.000	0.000	0.000
133	A	517	ILE	0	-0.014	-0.007	40.157	0.032	0.032	0.000	0.000	0.000	0.000
134	A	518	ASP	-1	-0.847	-0.903	39.794	8.233	8.233	0.000	0.000	0.000	0.000
135	A	519	PRO	0	0.061	0.017	35.720	0.148	0.148	0.000	0.000	0.000	0.000
136	A	520	SER	0	0.040	0.010	34.033	0.305	0.305	0.000	0.000	0.000	0.000
137	A	521	THR	0	-0.013	-0.028	34.579	0.240	0.240	0.000	0.000	0.000	0.000
138	A	522	VAL	0	0.000	0.027	35.110	0.059	0.059	0.000	0.000	0.000	0.000
139	A	523	ILE	0	0.026	0.016	29.804	0.133	0.133	0.000	0.000	0.000	0.000
140	A	524	ALA	0	0.003	-0.009	32.060	0.241	0.241	0.000	0.000	0.000	0.000
141	A	525	THR	0	-0.028	-0.016	33.458	0.038	0.038	0.000	0.000	0.000	0.000
142	A	526	HIS	0	0.052	0.074	30.763	0.061	0.061	0.000	0.000	0.000	0.000
143	A	527	THR	0	-0.002	-0.025	28.120	0.299	0.299	0.000	0.000	0.000	0.000
144	A	528	SER	0	-0.056	-0.033	30.644	0.185	0.185	0.000	0.000	0.000	0.000
145	A	529	GLU	-1	-0.790	-0.899	33.287	8.790	8.790	0.000	0.000	0.000	0.000
146	A	530	LEU	0	-0.008	0.004	28.067	0.014	0.014	0.000	0.000	0.000	0.000
147	A	531	VAL	0	-0.026	-0.023	28.926	0.234	0.234	0.000	0.000	0.000	0.000
148	A	532	LYS	1	0.816	0.896	30.455	-8.595	-8.595	0.000	0.000	0.000	0.000
149	A	533	LYS	1	0.937	0.984	30.714	-10.228	-10.228	0.000	0.000	0.000	0.000
150	A	534	TYR	0	-0.008	-0.001	27.073	-0.086	-0.086	0.000	0.000	0.000	0.000
151	A	535	ALA	0	0.009	0.004	29.110	0.330	0.330	0.000	0.000	0.000	0.000
152	A	536	GLU	-1	-0.851	-0.933	30.599	10.252	10.252	0.000	0.000	0.000	0.000
153	A	537	ASP	-1	-0.888	-0.939	25.691	12.299	12.299	0.000	0.000	0.000	0.000
154	A	538	PHE	0	-0.079	-0.041	25.308	0.479	0.479	0.000	0.000	0.000	0.000
155	A	539	ILE	0	0.015	0.028	28.138	-0.152	-0.152	0.000	0.000	0.000	0.000
156	A	540	THR	0	0.039	0.015	24.899	-0.204	-0.204	0.000	0.000	0.000	0.000
157	A	541	LYS	1	0.951	0.949	26.670	-12.071	-12.071	0.000	0.000	0.000	0.000
158	A	542	ASP	-1	-0.883	-0.950	26.033	11.650	11.650	0.000	0.000	0.000	0.000
159	A	543	GLU	-1	-0.840	-0.906	28.851	10.067	10.067	0.000	0.000	0.000	0.000
160	A	544	VAL	0	0.000	-0.010	30.762	-0.387	-0.387	0.000	0.000	0.000	0.000
161	A	545	LYS	1	0.931	0.964	30.063	-10.837	-10.837	0.000	0.000	0.000	0.000
162	A	546	SER	0	0.021	0.019	31.951	-0.286	-0.286	0.000	0.000	0.000	0.000
163	A	547	LEU	0	-0.006	-0.006	33.912	-0.256	-0.256	0.000	0.000	0.000	0.000
164	A	548	LEU	0	0.023	0.016	36.583	-0.263	-0.263	0.000	0.000	0.000	0.000
165	A	549	GLU	-1	-0.902	-0.945	35.183	8.895	8.895	0.000	0.000	0.000	0.000
166	A	550	ARG	1	0.894	0.933	33.574	-9.504	-9.504	0.000	0.000	0.000	0.000
167	A	551	LEU	0	0.031	0.026	39.258	-0.137	-0.137	0.000	0.000	0.000	0.000
168	A	552	ALA	0	-0.027	-0.035	41.487	-0.205	-0.205	0.000	0.000	0.000	0.000
169	A	553	LYS	1	0.782	0.890	38.660	-8.411	-8.411	0.000	0.000	0.000	0.000
170	A	554	ASP	-1	-0.939	-0.965	44.292	6.934	6.934	0.000	0.000	0.000	0.000
171	A	555	TYR	0	0.042	0.031	46.391	-0.226	-0.226	0.000	0.000	0.000	0.000
172	A	556	PRO	0	-0.002	0.003	45.793	0.083	0.083	0.000	0.000	0.000	0.000
173	A	557	THR	0	0.025	-0.002	46.693	0.091	0.091	0.000	0.000	0.000	0.000
174	A	558	ILE	0	0.081	0.053	46.759	0.036	0.036	0.000	0.000	0.000	0.000
175	A	559	VAL	0	-0.025	0.014	42.157	0.107	0.107	0.000	0.000	0.000	0.000
176	A	560	GLU	-1	-0.886	-0.937	43.463	7.387	7.387	0.000	0.000	0.000	0.000
177	A	561	GLU	-1	-0.801	-0.888	45.440	6.474	6.474	0.000	0.000	0.000	0.000
178	A	562	SER	0	0.017	-0.012	42.992	0.006	0.006	0.000	0.000	0.000	0.000
179	A	563	LYS	1	0.762	0.878	41.023	-7.468	-7.468	0.000	0.000	0.000	0.000
180	A	564	LYS	1	0.778	0.880	42.493	-6.438	-6.438	0.000	0.000	0.000	0.000
181	A	565	ILE	0	-0.019	0.004	41.366	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	566	PRO	0	0.017	0.012	39.304	0.232	0.232	0.000	0.000	0.000	0.000
183	A	567	THR	0	0.034	-0.004	34.582	0.068	0.068	0.000	0.000	0.000	0.000
184	A	568	GLY	0	-0.044	-0.022	34.482	0.167	0.167	0.000	0.000	0.000	0.000
185	A	569	ALA	0	0.042	0.026	35.456	0.103	0.103	0.000	0.000	0.000	0.000
186	A	570	ILE	0	0.055	0.033	37.901	0.025	0.025	0.000	0.000	0.000	0.000
187	A	571	ARG	1	0.865	0.929	27.454	-11.006	-11.006	0.000	0.000	0.000	0.000
188	A	572	SER	0	0.020	-0.001	35.135	0.141	0.141	0.000	0.000	0.000	0.000
189	A	573	VAL	0	0.028	0.023	36.052	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	574	LEU	0	-0.017	-0.015	35.961	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	575	GLN	0	-0.029	-0.014	29.917	-0.104	-0.104	0.000	0.000	0.000	0.000
192	A	576	ALA	0	0.014	0.012	34.941	0.042	0.042	0.000	0.000	0.000	0.000
193	A	577	LEU	0	-0.009	0.000	37.871	-0.127	-0.127	0.000	0.000	0.000	0.000
194	A	578	LEU	0	-0.005	-0.009	34.193	-0.050	-0.050	0.000	0.000	0.000	0.000
195	A	579	HIS	1	0.784	0.878	33.904	-9.295	-9.295	0.000	0.000	0.000	0.000
196	A	580	GLU	-1	-0.808	-0.876	36.044	7.765	7.765	0.000	0.000	0.000	0.000
197	A	581	LYS	1	0.926	0.961	37.275	-8.671	-8.671	0.000	0.000	0.000	0.000
198	A	582	ILE	0	0.005	0.007	39.111	-0.220	-0.220	0.000	0.000	0.000	0.000
199	A	583	PRO	0	-0.070	-0.035	39.839	0.183	0.183	0.000	0.000	0.000	0.000
200	A	584	ILE	0	0.016	0.004	36.024	-0.160	-0.160	0.000	0.000	0.000	0.000
201	A	585	LYS	1	0.878	0.942	40.416	-7.532	-7.532	0.000	0.000	0.000	0.000
202	A	586	ASP	-1	-0.871	-0.912	41.848	6.844	6.844	0.000	0.000	0.000	0.000
203	A	587	MET	0	0.035	0.003	40.112	0.009	0.009	0.000	0.000	0.000	0.000
204	A	588	LEU	0	0.018	0.036	43.242	0.009	0.009	0.000	0.000	0.000	0.000
205	A	589	THR	0	0.042	0.012	46.701	-0.099	-0.099	0.000	0.000	0.000	0.000
206	A	590	ILE	0	-0.033	-0.018	41.509	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	591	LEU	0	-0.028	-0.035	41.661	0.031	0.031	0.000	0.000	0.000	0.000
208	A	592	GLU	-1	-0.906	-0.953	44.944	6.360	6.360	0.000	0.000	0.000	0.000
209	A	593	THR	0	-0.046	-0.010	47.548	-0.151	-0.151	0.000	0.000	0.000	0.000
210	A	594	ILE	0	-0.025	-0.020	41.928	-0.036	-0.036	0.000	0.000	0.000	0.000
211	A	595	THR	0	-0.022	-0.020	46.165	0.013	0.013	0.000	0.000	0.000	0.000
212	A	596	ASP	-1	-0.928	-0.950	47.674	6.176	6.176	0.000	0.000	0.000	0.000
213	A	597	ILE	0	-0.028	-0.032	49.110	-0.060	-0.060	0.000	0.000	0.000	0.000
214	A	598	ALA	0	-0.011	-0.006	45.399	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	599	PRO	0	-0.023	-0.022	47.295	0.021	0.021	0.000	0.000	0.000	0.000
216	A	600	LEU	0	-0.030	-0.016	49.308	-0.063	-0.063	0.000	0.000	0.000	0.000
217	A	601	VAL	0	-0.022	0.007	47.461	-0.079	-0.079	0.000	0.000	0.000	0.000
218	A	602	GLN	0	0.010	0.001	46.350	0.094	0.094	0.000	0.000	0.000	0.000
219	A	603	ASN	0	-0.049	-0.042	42.570	0.144	0.144	0.000	0.000	0.000	0.000
220	A	604	ASP	-1	-0.802	-0.878	42.672	7.509	7.509	0.000	0.000	0.000	0.000
221	A	605	VAL	0	0.046	0.003	38.924	-0.085	-0.085	0.000	0.000	0.000	0.000
222	A	606	ASN	0	-0.040	0.010	42.184	0.155	0.155	0.000	0.000	0.000	0.000
223	A	607	ILE	0	0.012	0.006	44.243	-0.099	-0.099	0.000	0.000	0.000	0.000
224	A	608	LEU	0	-0.019	-0.004	43.512	-0.080	-0.080	0.000	0.000	0.000	0.000
225	A	609	THR	0	-0.003	-0.009	42.142	0.028	0.028	0.000	0.000	0.000	0.000
226	A	610	GLU	-1	-0.822	-0.914	44.188	7.074	7.074	0.000	0.000	0.000	0.000
227	A	611	GLN	0	-0.040	-0.019	47.569	-0.195	-0.195	0.000	0.000	0.000	0.000
228	A	612	VAL	0	-0.004	-0.009	44.210	-0.090	-0.090	0.000	0.000	0.000	0.000
229	A	613	ARG	1	0.825	0.886	43.468	-7.351	-7.351	0.000	0.000	0.000	0.000
230	A	614	ALA	0	-0.015	0.003	47.411	-0.082	-0.082	0.000	0.000	0.000	0.000
231	A	615	ARG	1	0.917	0.969	50.050	-6.437	-6.437	0.000	0.000	0.000	0.000
232	A	616	LEU	0	-0.012	-0.002	45.134	0.003	0.003	0.000	0.000	0.000	0.000
233	A	617	SER	0	0.067	0.043	49.073	0.098	0.098	0.000	0.000	0.000	0.000
234	A	618	ARG	1	0.979	0.999	49.710	-6.388	-6.388	0.000	0.000	0.000	0.000
235	A	619	VAL	0	-0.064	-0.039	45.198	0.034	0.034	0.000	0.000	0.000	0.000
236	A	620	ILE	0	0.040	0.013	45.846	0.134	0.134	0.000	0.000	0.000	0.000
237	A	621	THR	0	0.030	0.012	47.434	0.026	0.026	0.000	0.000	0.000	0.000
238	A	622	ASN	0	-0.036	-0.042	48.438	-0.091	-0.091	0.000	0.000	0.000	0.000
239	A	623	ALA	0	-0.066	-0.018	43.440	0.044	0.044	0.000	0.000	0.000	0.000
240	A	624	PHE	0	0.006	-0.003	42.391	0.168	0.168	0.000	0.000	0.000	0.000
241	A	625	LYS	1	0.807	0.928	46.732	-6.384	-6.384	0.000	0.000	0.000	0.000
242	A	626	SER	0	0.006	-0.006	47.894	0.141	0.141	0.000	0.000	0.000	0.000
243	A	627	GLU	-1	-0.926	-0.971	47.841	6.509	6.509	0.000	0.000	0.000	0.000
244	A	628	ASP	-1	-0.752	-0.861	49.624	6.058	6.058	0.000	0.000	0.000	0.000
245	A	629	GLY	0	-0.024	-0.013	52.168	-0.139	-0.139	0.000	0.000	0.000	0.000
246	A	630	ARG	1	0.813	0.893	53.503	-5.873	-5.873	0.000	0.000	0.000	0.000
247	A	631	LEU	0	0.017	0.035	49.759	0.129	0.129	0.000	0.000	0.000	0.000
248	A	632	LYS	1	0.794	0.902	51.104	-6.286	-6.286	0.000	0.000	0.000	0.000
249	A	633	PHE	0	-0.010	-0.004	50.712	0.127	0.127	0.000	0.000	0.000	0.000
250	A	634	LEU	0	0.006	0.020	50.214	-0.128	-0.128	0.000	0.000	0.000	0.000
251	A	635	THR	0	0.014	-0.001	53.115	0.060	0.060	0.000	0.000	0.000	0.000
252	A	636	PHE	0	0.042	0.034	50.359	0.007	0.007	0.000	0.000	0.000	0.000
253	A	637	SER	0	0.040	0.023	56.216	-0.051	-0.051	0.000	0.000	0.000	0.000
254	A	638	THR	0	0.077	0.028	59.352	0.034	0.034	0.000	0.000	0.000	0.000
255	A	639	ASP	-1	-0.888	-0.933	61.252	5.128	5.128	0.000	0.000	0.000	0.000
256	A	640	SER	0	-0.017	-0.010	56.633	0.077	0.077	0.000	0.000	0.000	0.000
257	A	641	GLU	-1	-0.918	-0.963	56.598	5.752	5.752	0.000	0.000	0.000	0.000
258	A	642	GLN	0	0.000	-0.015	57.633	0.047	0.047	0.000	0.000	0.000	0.000
259	A	643	PHE	0	-0.029	-0.011	54.557	0.018	0.018	0.000	0.000	0.000	0.000
260	A	644	LEU	0	0.017	-0.005	52.030	0.064	0.064	0.000	0.000	0.000	0.000
261	A	645	LEU	0	-0.011	-0.009	54.732	0.087	0.087	0.000	0.000	0.000	0.000
262	A	646	ASN	0	-0.070	-0.021	56.791	0.017	0.017	0.000	0.000	0.000	0.000
263	A	647	LYS	1	0.893	0.960	53.822	-5.793	-5.793	0.000	0.000	0.000	0.000
264	A	648	LEU	0	0.008	0.026	50.963	0.151	0.151	0.000	0.000	0.000	0.000
265	A	649	ARG	1	0.820	0.905	51.515	-6.053	-6.053	0.000	0.000	0.000	0.000
266	A	650	GLU	-1	-0.903	-0.951	50.398	6.468	6.468	0.000	0.000	0.000	0.000
267	A	651	ASN	0	-0.041	-0.019	47.921	-0.091	-0.091	0.000	0.000	0.000	0.000
268	A	652	GLY	0	0.004	-0.003	47.666	0.175	0.175	0.000	0.000	0.000	0.000
269	A	653	THR	0	0.015	-0.009	45.951	-0.099	-0.099	0.000	0.000	0.000	0.000
270	A	654	SER	0	-0.051	-0.017	43.939	0.084	0.084	0.000	0.000	0.000	0.000
271	A	655	LYS	1	0.967	0.984	46.360	-6.549	-6.549	0.000	0.000	0.000	0.000
272	A	656	SER	0	-0.022	-0.013	46.306	0.163	0.163	0.000	0.000	0.000	0.000
273	A	657	LEU	0	0.020	0.006	47.799	-0.159	-0.159	0.000	0.000	0.000	0.000
274	A	658	LEU	0	-0.041	-0.012	48.697	0.120	0.120	0.000	0.000	0.000	0.000
275	A	659	LEU	0	0.021	0.000	48.937	-0.148	-0.148	0.000	0.000	0.000	0.000
276	A	660	ASN	0	-0.004	0.018	49.826	0.171	0.171	0.000	0.000	0.000	0.000
277	A	661	VAL	0	0.061	0.006	48.093	0.036	0.036	0.000	0.000	0.000	0.000
278	A	662	GLY	0	0.029	0.023	50.046	0.051	0.051	0.000	0.000	0.000	0.000
279	A	663	GLU	-1	-0.874	-0.964	52.946	5.927	5.927	0.000	0.000	0.000	0.000
280	A	664	LEU	0	-0.012	-0.001	44.900	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	665	GLN	0	0.015	0.007	48.949	0.180	0.180	0.000	0.000	0.000	0.000
282	A	666	LYS	1	0.919	0.971	49.980	-5.732	-5.732	0.000	0.000	0.000	0.000
283	A	667	LEU	0	-0.029	-0.010	48.715	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	668	ILE	0	0.016	-0.007	44.637	0.038	0.038	0.000	0.000	0.000	0.000
285	A	669	GLU	-1	-0.920	-0.957	47.999	6.370	6.370	0.000	0.000	0.000	0.000
286	A	670	GLY	0	0.040	0.022	50.080	-0.015	-0.015	0.000	0.000	0.000	0.000
287	A	671	VAL	0	-0.018	-0.018	46.923	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	672	SER	0	-0.040	-0.012	45.651	0.039	0.039	0.000	0.000	0.000	0.000
289	A	673	GLU	-1	-0.910	-0.953	47.326	6.297	6.297	0.000	0.000	0.000	0.000
290	A	674	GLU	-1	-0.897	-0.958	50.269	5.942	5.942	0.000	0.000	0.000	0.000
291	A	675	ALA	0	-0.013	-0.022	46.075	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	676	MET	0	-0.031	-0.012	46.723	0.025	0.025	0.000	0.000	0.000	0.000
293	A	677	LYS	1	0.910	0.951	47.901	-5.960	-5.960	0.000	0.000	0.000	0.000
294	A	678	VAL	0	-0.055	-0.019	48.340	-0.064	-0.064	0.000	0.000	0.000	0.000
295	A	679	LEU	0	0.044	0.019	43.372	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	680	GLN	0	-0.008	-0.004	47.054	-0.067	-0.067	0.000	0.000	0.000	0.000
297	A	681	LYS	1	0.868	0.947	49.302	-6.049	-6.049	0.000	0.000	0.000	0.000
298	A	682	GLY	0	0.013	0.013	47.565	-0.069	-0.069	0.000	0.000	0.000	0.000
299	A	683	ILE	0	-0.060	-0.026	47.973	0.019	0.019	0.000	0.000	0.000	0.000
300	A	684	ALA	0	0.045	0.018	43.010	0.056	0.056	0.000	0.000	0.000	0.000
301	A	685	PRO	0	-0.030	-0.018	42.002	0.050	0.050	0.000	0.000	0.000	0.000
302	A	686	VAL	0	0.039	0.032	43.858	-0.183	-0.183	0.000	0.000	0.000	0.000
303	A	687	ILE	0	0.002	0.000	45.659	0.115	0.115	0.000	0.000	0.000	0.000
304	A	688	LEU	0	-0.012	-0.005	47.708	-0.184	-0.184	0.000	0.000	0.000	0.000
305	A	689	ILE	0	-0.002	0.006	49.582	0.090	0.090	0.000	0.000	0.000	0.000
306	A	690	VAL	0	-0.002	-0.003	50.809	-0.097	-0.097	0.000	0.000	0.000	0.000
307	A	691	GLU	-1	-0.856	-0.937	53.504	5.710	5.710	0.000	0.000	0.000	0.000
308	A	692	PRO	0	0.007	-0.019	52.419	0.124	0.124	0.000	0.000	0.000	0.000
309	A	693	ASN	0	0.004	-0.012	51.456	0.226	0.226	0.000	0.000	0.000	0.000
310	A	694	LEU	0	0.005	0.005	51.360	0.074	0.074	0.000	0.000	0.000	0.000
311	A	695	ARG	1	0.674	0.824	43.721	-7.154	-7.154	0.000	0.000	0.000	0.000
312	A	696	LYS	1	0.988	0.988	40.342	-7.880	-7.880	0.000	0.000	0.000	0.000
313	A	697	ALA	0	-0.002	0.008	44.725	0.158	0.158	0.000	0.000	0.000	0.000
314	A	698	LEU	0	0.008	0.001	45.951	0.094	0.094	0.000	0.000	0.000	0.000
315	A	699	SER	0	-0.026	-0.018	42.527	0.156	0.156	0.000	0.000	0.000	0.000
316	A	700	ASN	0	0.040	0.009	40.994	0.268	0.268	0.000	0.000	0.000	0.000
317	A	701	GLN	0	-0.041	-0.017	41.197	0.244	0.244	0.000	0.000	0.000	0.000
318	A	702	MET	0	0.007	0.003	42.691	0.042	0.042	0.000	0.000	0.000	0.000
319	A	703	GLU	-1	-0.828	-0.879	36.322	9.147	9.147	0.000	0.000	0.000	0.000
320	A	704	GLN	0	-0.087	-0.051	37.517	0.304	0.304	0.000	0.000	0.000	0.000
321	A	705	ALA	0	-0.023	0.001	39.012	0.066	0.066	0.000	0.000	0.000	0.000
322	A	706	ARG	1	0.872	0.936	32.064	-9.642	-9.642	0.000	0.000	0.000	0.000
323	A	707	ILE	0	-0.003	0.003	38.480	0.008	0.008	0.000	0.000	0.000	0.000
324	A	708	ASP	-1	-0.945	-0.969	38.277	8.582	8.582	0.000	0.000	0.000	0.000
325	A	709	VAL	0	-0.021	-0.010	40.360	-0.184	-0.184	0.000	0.000	0.000	0.000
326	A	710	VAL	0	-0.009	0.001	42.117	0.177	0.177	0.000	0.000	0.000	0.000
327	A	711	VAL	0	0.004	0.010	44.085	-0.205	-0.205	0.000	0.000	0.000	0.000
328	A	712	LEU	0	0.004	-0.006	46.284	0.103	0.103	0.000	0.000	0.000	0.000
329	A	713	SER	0	0.024	0.014	48.866	-0.156	-0.156	0.000	0.000	0.000	0.000
330	A	714	HIS	0	0.079	0.022	51.654	0.003	0.003	0.000	0.000	0.000	0.000
331	A	715	ALA	0	-0.064	-0.030	53.149	-0.065	-0.065	0.000	0.000	0.000	0.000
332	A	716	GLU	-1	-0.774	-0.871	48.622	6.868	6.868	0.000	0.000	0.000	0.000
333	A	717	LEU	0	-0.034	-0.009	51.660	0.085	0.085	0.000	0.000	0.000	0.000
334	A	718	ASP	-1	-0.822	-0.927	53.838	5.847	5.847	0.000	0.000	0.000	0.000
335	A	719	PRO	0	-0.004	-0.005	55.525	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	720	ASN	0	-0.070	-0.037	57.542	-0.178	-0.178	0.000	0.000	0.000	0.000
337	A	721	SER	0	-0.045	-0.008	54.747	0.062	0.062	0.000	0.000	0.000	0.000
338	A	722	ASN	0	-0.004	0.009	56.659	-0.137	-0.137	0.000	0.000	0.000	0.000
339	A	723	PHE	0	0.003	-0.009	53.786	0.132	0.132	0.000	0.000	0.000	0.000
340	A	724	GLU	-1	-0.908	-0.970	55.800	5.705	5.705	0.000	0.000	0.000	0.000
341	A	725	ALA	0	0.001	0.013	55.586	0.116	0.116	0.000	0.000	0.000	0.000
342	A	726	LEU	0	0.004	-0.010	51.873	-0.065	-0.065	0.000	0.000	0.000	0.000
343	A	727	GLY	0	0.009	0.000	55.877	-0.045	-0.045	0.000	0.000	0.000	0.000
344	A	728	THR	0	-0.059	-0.035	56.405	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	729	ILE	0	0.033	0.010	51.417	-0.036	-0.036	0.000	0.000	0.000	0.000
346	A	730	HIS	0	-0.045	-0.026	55.546	-0.097	-0.097	0.000	0.000	0.000	0.000
347	A	731	ILE	0	0.017	0.009	53.732	0.060	0.060	0.000	0.000	0.000	0.000
348	A	732	ASN	0	-0.029	-0.013	56.269	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:385:GLU)