FMO DATABASE

FMODB ID: YZRM2

Calculation Name: 5IL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IL6

Chain ID: A

ChEMBL ID:

UniProt ID: Q4KCD8

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3603152.981613
FMO2-HF: Nuclear repulsion	3498378.754289
FMO2-HF: Total energy	-104774.227324
FMO2-MP2: Total energy	-105075.54769

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:4370:GLU)

Summations of interaction energy for fragment #1(A:4370: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.
108.848	110.536	0.007	-0.79	-0.905	0.003

Interaction energy analysis for fragmet #1(A:4370:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.973 / q_NPA : -0.996

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	4372	LEU	0	-0.019	-0.005	3.641	-0.651	1.037	0.007	-0.790	-0.905	0.003
4	A	4373	HIS	0	0.023	0.013	6.205	-1.047	-1.047	0.000	0.000	0.000	0.000
5	A	4374	PRO	0	0.001	-0.013	7.523	0.882	0.882	0.000	0.000	0.000	0.000
6	A	4375	LEU	0	-0.002	-0.003	8.954	-0.611	-0.611	0.000	0.000	0.000	0.000
7	A	4376	LEU	0	-0.005	0.016	10.186	-1.554	-1.554	0.000	0.000	0.000	0.000
8	A	4377	HIS	0	0.017	0.019	6.970	2.010	2.010	0.000	0.000	0.000	0.000
9	A	4378	ARG	1	0.946	0.976	6.245	-31.337	-31.337	0.000	0.000	0.000	0.000
10	A	4379	ASN	0	0.050	0.062	8.560	-2.874	-2.874	0.000	0.000	0.000	0.000
11	A	4380	VAL	0	-0.059	-0.039	10.516	0.980	0.980	0.000	0.000	0.000	0.000
12	A	4381	SER	0	0.014	-0.007	13.276	-1.444	-1.444	0.000	0.000	0.000	0.000
13	A	4382	ASP	-1	-0.800	-0.858	16.083	14.185	14.185	0.000	0.000	0.000	0.000
14	A	4383	LEU	0	-0.013	-0.021	18.962	-0.299	-0.299	0.000	0.000	0.000	0.000
15	A	4384	ARG	1	0.812	0.883	20.222	-13.640	-13.640	0.000	0.000	0.000	0.000
16	A	4385	GLY	0	0.007	0.013	21.442	-0.427	-0.427	0.000	0.000	0.000	0.000
17	A	4386	LEU	0	-0.007	-0.001	16.740	0.509	0.509	0.000	0.000	0.000	0.000
18	A	4387	ARG	1	0.867	0.934	16.478	-16.174	-16.174	0.000	0.000	0.000	0.000
19	A	4388	TYR	0	-0.049	-0.054	11.936	0.522	0.522	0.000	0.000	0.000	0.000
20	A	4389	LEU	0	-0.012	-0.011	12.165	-0.984	-0.984	0.000	0.000	0.000	0.000
21	A	4390	SER	0	-0.011	-0.010	10.842	2.861	2.861	0.000	0.000	0.000	0.000
22	A	4391	ARG	1	0.791	0.874	10.987	-22.792	-22.792	0.000	0.000	0.000	0.000
23	A	4392	PHE	0	-0.050	-0.018	11.685	2.010	2.010	0.000	0.000	0.000	0.000
24	A	4393	SER	0	-0.022	-0.048	14.001	-1.092	-1.092	0.000	0.000	0.000	0.000
25	A	4394	GLY	0	-0.028	-0.022	15.580	-1.153	-1.153	0.000	0.000	0.000	0.000
26	A	4395	ASP	-1	-0.910	-0.958	16.378	16.364	16.364	0.000	0.000	0.000	0.000
27	A	4396	GLU	-1	-0.790	-0.867	13.110	21.749	21.749	0.000	0.000	0.000	0.000
28	A	4397	SER	0	0.015	-0.017	15.947	-0.653	-0.653	0.000	0.000	0.000	0.000
29	A	4398	VAL	0	-0.037	-0.021	16.185	-0.789	-0.789	0.000	0.000	0.000	0.000
30	A	4399	LEU	0	-0.029	0.004	16.974	-0.563	-0.563	0.000	0.000	0.000	0.000
31	A	4400	ALA	0	0.031	0.017	19.668	-0.875	-0.875	0.000	0.000	0.000	0.000
32	A	4401	GLU	-1	-0.893	-0.919	20.597	13.982	13.982	0.000	0.000	0.000	0.000
33	A	4402	HIS	0	0.002	0.004	23.013	-0.687	-0.687	0.000	0.000	0.000	0.000
34	A	4403	ARG	1	0.884	0.939	23.965	-12.313	-12.313	0.000	0.000	0.000	0.000
35	A	4404	VAL	0	0.043	0.021	27.215	-0.361	-0.361	0.000	0.000	0.000	0.000
36	A	4405	ASN	0	-0.022	-0.024	30.041	-0.051	-0.051	0.000	0.000	0.000	0.000
37	A	4406	GLY	0	0.016	0.018	30.746	-0.074	-0.074	0.000	0.000	0.000	0.000
38	A	4407	GLN	0	-0.034	-0.017	27.293	0.430	0.430	0.000	0.000	0.000	0.000
39	A	4408	ALA	0	0.025	0.023	22.281	-0.074	-0.074	0.000	0.000	0.000	0.000
40	A	4409	VAL	0	-0.025	-0.004	23.740	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	4410	LEU	0	-0.014	-0.011	17.732	0.221	0.221	0.000	0.000	0.000	0.000
42	A	4411	ALA	0	0.025	0.020	21.203	-0.467	-0.467	0.000	0.000	0.000	0.000
43	A	4412	GLY	0	0.043	0.017	21.726	0.424	0.424	0.000	0.000	0.000	0.000
44	A	4413	ALA	0	0.050	0.012	22.219	0.170	0.170	0.000	0.000	0.000	0.000
45	A	4414	ALA	0	0.021	-0.003	17.509	0.390	0.390	0.000	0.000	0.000	0.000
46	A	4415	MET	0	-0.017	0.002	17.768	0.566	0.566	0.000	0.000	0.000	0.000
47	A	4416	ILE	0	0.015	0.013	19.657	0.112	0.112	0.000	0.000	0.000	0.000
48	A	4417	VAL	0	0.021	0.012	14.960	0.210	0.210	0.000	0.000	0.000	0.000
49	A	4418	MET	0	-0.028	0.000	14.708	0.503	0.503	0.000	0.000	0.000	0.000
50	A	4419	ILE	0	0.036	0.007	15.794	0.374	0.374	0.000	0.000	0.000	0.000
51	A	4420	GLN	0	0.007	-0.005	17.579	0.377	0.377	0.000	0.000	0.000	0.000
52	A	4421	ALA	0	0.014	0.026	12.101	0.083	0.083	0.000	0.000	0.000	0.000
53	A	4422	ALA	0	0.010	-0.002	13.855	0.409	0.409	0.000	0.000	0.000	0.000
54	A	4423	LEU	0	-0.018	-0.024	15.307	-0.260	-0.260	0.000	0.000	0.000	0.000
55	A	4424	THR	0	-0.027	-0.015	13.866	-0.531	-0.531	0.000	0.000	0.000	0.000
56	A	4425	ASP	-1	-0.831	-0.899	10.726	21.308	21.308	0.000	0.000	0.000	0.000
57	A	4426	ALA	0	0.001	-0.002	13.286	-0.385	-0.385	0.000	0.000	0.000	0.000
58	A	4427	LEU	0	-0.086	-0.038	16.608	-0.806	-0.806	0.000	0.000	0.000	0.000
59	A	4428	GLY	0	-0.039	-0.013	15.367	-0.551	-0.551	0.000	0.000	0.000	0.000
60	A	4429	GLY	0	-0.019	-0.007	12.651	0.544	0.544	0.000	0.000	0.000	0.000
61	A	4430	ALA	0	-0.025	-0.023	13.390	0.425	0.425	0.000	0.000	0.000	0.000
62	A	4431	VAL	0	0.037	0.025	16.502	-0.452	-0.452	0.000	0.000	0.000	0.000
63	A	4432	PRO	0	-0.012	-0.004	20.024	-0.141	-0.141	0.000	0.000	0.000	0.000
64	A	4433	ALA	0	-0.030	-0.041	22.671	-0.268	-0.268	0.000	0.000	0.000	0.000
65	A	4434	GLY	0	0.018	0.019	24.814	-0.373	-0.373	0.000	0.000	0.000	0.000
66	A	4435	ARG	1	0.752	0.884	25.515	-10.500	-10.500	0.000	0.000	0.000	0.000
67	A	4436	GLY	0	0.057	0.037	24.596	0.413	0.413	0.000	0.000	0.000	0.000
68	A	4437	LEU	0	-0.025	-0.018	19.384	-0.167	-0.167	0.000	0.000	0.000	0.000
69	A	4438	VAL	0	-0.015	-0.009	23.490	-0.093	-0.093	0.000	0.000	0.000	0.000
70	A	4439	ILE	0	0.036	0.013	21.334	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	4440	SER	0	-0.064	-0.057	25.841	-0.467	-0.467	0.000	0.000	0.000	0.000
72	A	4441	ASP	-1	-0.810	-0.878	29.031	9.138	9.138	0.000	0.000	0.000	0.000
73	A	4442	LEU	0	-0.019	0.011	24.205	0.090	0.090	0.000	0.000	0.000	0.000
74	A	4443	SER	0	-0.021	-0.018	28.147	-0.371	-0.371	0.000	0.000	0.000	0.000
75	A	4444	TRP	0	0.001	0.005	24.121	0.274	0.274	0.000	0.000	0.000	0.000
76	A	4445	ARG	1	0.848	0.911	27.721	-10.143	-10.143	0.000	0.000	0.000	0.000
77	A	4446	GLN	0	-0.023	-0.005	27.669	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	4447	PRO	0	0.049	0.020	26.131	0.418	0.418	0.000	0.000	0.000	0.000
79	A	4448	PHE	0	0.009	0.008	18.275	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	4449	SER	0	0.029	-0.014	22.315	0.015	0.015	0.000	0.000	0.000	0.000
81	A	4450	VAL	0	-0.012	0.009	17.673	-0.166	-0.166	0.000	0.000	0.000	0.000
82	A	4451	ASP	-1	-0.817	-0.903	20.634	11.965	11.965	0.000	0.000	0.000	0.000
83	A	4452	ALA	0	-0.018	-0.029	21.731	0.501	0.501	0.000	0.000	0.000	0.000
84	A	4453	ALA	0	-0.080	-0.028	23.773	-0.084	-0.084	0.000	0.000	0.000	0.000
85	A	4454	ASN	0	0.047	0.026	20.648	0.860	0.860	0.000	0.000	0.000	0.000
86	A	4455	ASN	0	-0.071	-0.036	16.854	0.657	0.657	0.000	0.000	0.000	0.000
87	A	4456	GLY	0	0.061	0.025	16.794	1.103	1.103	0.000	0.000	0.000	0.000
88	A	4457	GLU	-1	-0.919	-0.931	14.966	19.306	19.306	0.000	0.000	0.000	0.000
89	A	4458	LEU	0	-0.027	-0.008	15.630	-1.074	-1.074	0.000	0.000	0.000	0.000
90	A	4459	PHE	0	0.005	-0.005	15.600	1.272	1.272	0.000	0.000	0.000	0.000
91	A	4460	LEU	0	0.001	0.004	16.328	-0.656	-0.656	0.000	0.000	0.000	0.000
92	A	4461	GLU	-1	-0.877	-0.917	17.634	13.656	13.656	0.000	0.000	0.000	0.000
93	A	4462	LEU	0	-0.002	-0.002	17.870	-0.420	-0.420	0.000	0.000	0.000	0.000
94	A	4463	SER	0	-0.024	-0.008	21.160	-0.195	-0.195	0.000	0.000	0.000	0.000
95	A	4464	MET	0	0.043	0.022	24.156	0.110	0.110	0.000	0.000	0.000	0.000
96	A	4465	PRO	0	-0.033	-0.005	26.444	-0.191	-0.191	0.000	0.000	0.000	0.000
97	A	4466	ALA	0	0.020	0.014	29.890	-0.326	-0.326	0.000	0.000	0.000	0.000
98	A	4467	ALA	0	-0.007	-0.015	28.673	0.282	0.282	0.000	0.000	0.000	0.000
99	A	4468	GLY	0	0.006	-0.003	26.976	-0.220	-0.220	0.000	0.000	0.000	0.000
100	A	4469	ASP	-1	-0.848	-0.881	27.700	9.778	9.778	0.000	0.000	0.000	0.000
101	A	4470	TYR	0	0.040	0.007	22.491	0.074	0.074	0.000	0.000	0.000	0.000
102	A	4471	ARG	1	0.775	0.839	25.510	-9.865	-9.865	0.000	0.000	0.000	0.000
103	A	4472	ILE	0	0.008	0.002	20.699	0.312	0.312	0.000	0.000	0.000	0.000
104	A	4473	GLY	0	0.000	0.007	22.527	-0.548	-0.548	0.000	0.000	0.000	0.000
105	A	4474	ILE	0	0.005	0.005	19.197	0.530	0.530	0.000	0.000	0.000	0.000
106	A	4475	TYR	0	-0.067	-0.069	20.643	-0.523	-0.523	0.000	0.000	0.000	0.000
107	A	4476	ALA	0	0.051	0.034	20.350	0.885	0.885	0.000	0.000	0.000	0.000
108	A	4477	TYR	0	-0.017	-0.008	21.164	-0.656	-0.656	0.000	0.000	0.000	0.000
109	A	4478	ASP	-1	-0.736	-0.853	24.072	10.694	10.694	0.000	0.000	0.000	0.000
110	A	4479	GLN	0	-0.025	-0.038	26.889	-0.135	-0.135	0.000	0.000	0.000	0.000
111	A	4480	ALA	0	-0.090	-0.034	29.103	-0.240	-0.240	0.000	0.000	0.000	0.000
112	A	4481	ALA	0	-0.039	-0.021	27.198	-0.189	-0.189	0.000	0.000	0.000	0.000
113	A	4482	GLN	0	-0.014	-0.001	28.013	0.151	0.151	0.000	0.000	0.000	0.000
114	A	4483	LEU	0	-0.032	-0.010	24.588	0.293	0.293	0.000	0.000	0.000	0.000
115	A	4484	GLN	0	-0.013	-0.006	25.803	-0.504	-0.504	0.000	0.000	0.000	0.000
116	A	4485	LEU	0	-0.021	-0.013	25.080	0.487	0.487	0.000	0.000	0.000	0.000
117	A	4486	HIS	0	-0.012	-0.027	22.470	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	4487	CYS	0	-0.049	-0.028	23.100	-0.154	-0.154	0.000	0.000	0.000	0.000
119	A	4488	GLN	0	0.031	0.024	24.731	0.066	0.066	0.000	0.000	0.000	0.000
120	A	4489	ALA	0	0.026	0.021	25.026	-0.246	-0.246	0.000	0.000	0.000	0.000
121	A	4490	ARG	1	0.813	0.888	26.756	-9.292	-9.292	0.000	0.000	0.000	0.000
122	A	4491	ALA	0	0.003	-0.006	23.518	0.131	0.131	0.000	0.000	0.000	0.000
123	A	4492	SER	0	-0.015	0.009	25.459	-0.323	-0.323	0.000	0.000	0.000	0.000
124	A	4493	THR	0	0.021	-0.001	23.135	0.260	0.260	0.000	0.000	0.000	0.000
125	A	4494	ALA	0	-0.011	-0.005	26.211	-0.344	-0.344	0.000	0.000	0.000	0.000
126	A	4495	GLU	-1	-0.794	-0.875	28.700	9.597	9.597	0.000	0.000	0.000	0.000
127	A	4496	VAL	0	-0.029	-0.014	29.686	-0.243	-0.243	0.000	0.000	0.000	0.000
128	A	4497	GLN	0	-0.039	-0.016	31.333	0.005	0.005	0.000	0.000	0.000	0.000
129	A	4498	ALA	0	0.026	0.014	31.705	0.096	0.096	0.000	0.000	0.000	0.000
130	A	4499	ALA	0	0.045	0.019	32.530	-0.272	-0.272	0.000	0.000	0.000	0.000
131	A	4500	TRP	0	-0.021	-0.021	34.217	0.015	0.015	0.000	0.000	0.000	0.000
132	A	4501	LEU	0	0.005	0.017	34.508	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	4502	ASP	-1	-0.892	-0.951	36.974	7.353	7.353	0.000	0.000	0.000	0.000
134	A	4503	PHE	0	-0.049	-0.016	38.769	-0.216	-0.216	0.000	0.000	0.000	0.000
135	A	4504	SER	0	0.002	-0.003	40.665	0.012	0.012	0.000	0.000	0.000	0.000
136	A	4505	SER	0	0.020	0.002	41.791	0.016	0.016	0.000	0.000	0.000	0.000
137	A	4506	LEU	0	-0.038	-0.013	44.059	-0.059	-0.059	0.000	0.000	0.000	0.000
138	A	4507	GLY	0	0.005	0.001	47.926	-0.056	-0.056	0.000	0.000	0.000	0.000
139	A	4508	ALA	0	-0.025	0.004	43.667	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	4509	GLN	0	0.003	0.007	44.508	0.010	0.010	0.000	0.000	0.000	0.000
141	A	4510	VAL	0	0.009	-0.007	41.154	0.179	0.179	0.000	0.000	0.000	0.000
142	A	4511	VAL	0	-0.036	-0.017	39.650	-0.151	-0.151	0.000	0.000	0.000	0.000
143	A	4512	ASP	-1	-0.816	-0.909	39.345	8.211	8.211	0.000	0.000	0.000	0.000
144	A	4513	VAL	0	0.048	0.022	33.410	0.022	0.022	0.000	0.000	0.000	0.000
145	A	4514	GLU	-1	-0.817	-0.901	34.656	9.423	9.423	0.000	0.000	0.000	0.000
146	A	4515	ALA	0	0.009	0.002	37.380	0.040	0.040	0.000	0.000	0.000	0.000
147	A	4516	CYS	0	-0.067	-0.029	35.614	-0.055	-0.055	0.000	0.000	0.000	0.000
148	A	4517	TYR	0	-0.002	-0.029	29.215	0.103	0.103	0.000	0.000	0.000	0.000
149	A	4518	GLN	0	-0.025	-0.004	34.907	0.016	0.016	0.000	0.000	0.000	0.000
150	A	4519	ARG	1	0.821	0.897	38.057	-7.471	-7.471	0.000	0.000	0.000	0.000
151	A	4520	PHE	0	0.014	0.004	33.065	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	4521	ALA	0	0.054	0.030	34.910	0.020	0.020	0.000	0.000	0.000	0.000
153	A	4522	ALA	0	-0.066	-0.028	35.792	-0.062	-0.062	0.000	0.000	0.000	0.000
154	A	4523	MET	0	-0.038	0.024	35.589	-0.086	-0.086	0.000	0.000	0.000	0.000
155	A	4524	GLY	0	0.014	0.003	35.160	0.080	0.080	0.000	0.000	0.000	0.000
156	A	4525	ILE	0	-0.057	-0.025	29.777	0.307	0.307	0.000	0.000	0.000	0.000
157	A	4526	GLU	-1	-0.954	-0.978	30.314	9.516	9.516	0.000	0.000	0.000	0.000
158	A	4527	TYR	0	-0.027	-0.017	26.342	0.241	0.241	0.000	0.000	0.000	0.000
159	A	4528	GLY	0	0.006	-0.001	24.833	-0.317	-0.317	0.000	0.000	0.000	0.000
160	A	4529	ALA	0	0.012	0.000	24.589	-0.060	-0.060	0.000	0.000	0.000	0.000
161	A	4530	GLY	0	0.034	0.016	21.153	-0.163	-0.163	0.000	0.000	0.000	0.000
162	A	4531	HIS	0	-0.027	-0.054	20.630	1.013	1.013	0.000	0.000	0.000	0.000
163	A	4532	ARG	1	0.764	0.906	23.944	-10.421	-10.421	0.000	0.000	0.000	0.000
164	A	4533	ARG	1	0.799	0.887	22.605	-12.634	-12.634	0.000	0.000	0.000	0.000
165	A	4534	LEU	0	0.010	0.012	26.627	-0.125	-0.125	0.000	0.000	0.000	0.000
166	A	4535	LEU	0	-0.029	-0.014	28.055	-0.078	-0.078	0.000	0.000	0.000	0.000
167	A	4536	SER	0	-0.061	-0.034	31.836	-0.357	-0.357	0.000	0.000	0.000	0.000
168	A	4537	LEU	0	0.033	0.016	34.091	0.200	0.200	0.000	0.000	0.000	0.000
169	A	4538	VAL	0	-0.035	-0.007	36.937	-0.235	-0.235	0.000	0.000	0.000	0.000
170	A	4539	ARG	1	0.824	0.897	39.380	-7.003	-7.003	0.000	0.000	0.000	0.000
171	A	4540	GLN	0	-0.068	-0.043	42.008	-0.248	-0.248	0.000	0.000	0.000	0.000
172	A	4541	GLY	0	0.024	0.008	44.545	0.007	0.007	0.000	0.000	0.000	0.000
173	A	4542	ASP	-1	-0.811	-0.887	43.635	7.095	7.095	0.000	0.000	0.000	0.000
174	A	4543	GLN	0	0.038	0.018	40.307	0.337	0.337	0.000	0.000	0.000	0.000
175	A	4544	ALA	0	-0.003	-0.011	37.477	-0.147	-0.147	0.000	0.000	0.000	0.000
176	A	4545	LEU	0	-0.024	-0.003	34.255	0.114	0.114	0.000	0.000	0.000	0.000
177	A	4546	ALA	0	0.030	0.019	32.012	-0.125	-0.125	0.000	0.000	0.000	0.000
178	A	4547	ARG	1	0.868	0.925	30.906	-8.797	-8.797	0.000	0.000	0.000	0.000
179	A	4548	ILE	0	0.005	0.011	25.381	-0.077	-0.077	0.000	0.000	0.000	0.000
180	A	4549	ALA	0	0.055	0.030	24.708	0.098	0.098	0.000	0.000	0.000	0.000
181	A	4550	LEU	0	-0.017	0.002	18.162	-0.121	-0.121	0.000	0.000	0.000	0.000
182	A	4551	GLN	0	-0.020	-0.011	21.566	-0.512	-0.512	0.000	0.000	0.000	0.000
183	A	4552	ASP	-1	-0.834	-0.925	17.059	17.300	17.300	0.000	0.000	0.000	0.000
184	A	4553	PRO	0	-0.003	-0.019	18.653	0.679	0.679	0.000	0.000	0.000	0.000
185	A	4554	ALA	0	0.009	0.013	15.272	0.374	0.374	0.000	0.000	0.000	0.000
186	A	4555	LEU	0	-0.013	-0.009	13.743	1.507	1.507	0.000	0.000	0.000	0.000
187	A	4556	ASN	0	0.010	-0.008	14.373	0.126	0.126	0.000	0.000	0.000	0.000
188	A	4557	SER	0	-0.044	-0.016	11.040	-0.177	-0.177	0.000	0.000	0.000	0.000
189	A	4558	GLY	0	0.021	0.011	9.813	1.429	1.429	0.000	0.000	0.000	0.000
190	A	4559	PHE	0	-0.066	-0.048	10.730	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	4560	ALA	0	0.083	0.062	13.972	-0.721	-0.721	0.000	0.000	0.000	0.000
192	A	4561	LEU	0	0.015	-0.008	16.624	-1.044	-1.044	0.000	0.000	0.000	0.000
193	A	4562	HIS	0	0.046	0.039	15.611	-0.143	-0.143	0.000	0.000	0.000	0.000
194	A	4563	PRO	0	0.004	0.003	15.830	-0.913	-0.913	0.000	0.000	0.000	0.000
195	A	4564	ALA	0	0.051	0.020	18.728	-0.767	-0.767	0.000	0.000	0.000	0.000
196	A	4565	LEU	0	-0.037	-0.003	20.588	-0.680	-0.680	0.000	0.000	0.000	0.000
197	A	4566	LEU	0	0.014	0.004	21.568	-0.641	-0.641	0.000	0.000	0.000	0.000
198	A	4567	ASP	-1	-0.743	-0.886	22.740	11.815	11.815	0.000	0.000	0.000	0.000
199	A	4568	ALA	0	0.004	0.012	24.579	-0.546	-0.546	0.000	0.000	0.000	0.000
200	A	4569	ALA	0	-0.027	-0.020	26.188	-0.512	-0.512	0.000	0.000	0.000	0.000
201	A	4570	MET	0	-0.056	-0.020	25.540	-0.385	-0.385	0.000	0.000	0.000	0.000
202	A	4571	GLN	0	0.002	-0.001	26.368	-0.642	-0.642	0.000	0.000	0.000	0.000
203	A	4572	GLY	0	0.023	0.008	30.623	-0.348	-0.348	0.000	0.000	0.000	0.000
204	A	4573	VAL	0	-0.010	-0.006	32.722	-0.317	-0.317	0.000	0.000	0.000	0.000
205	A	4574	MET	0	0.014	0.030	34.892	-0.422	-0.422	0.000	0.000	0.000	0.000
206	A	4575	ALA	0	0.027	0.002	36.811	-0.279	-0.279	0.000	0.000	0.000	0.000
207	A	4576	LEU	0	-0.102	-0.045	38.042	-0.257	-0.257	0.000	0.000	0.000	0.000
208	A	4577	LEU	0	0.004	0.004	37.568	-0.127	-0.127	0.000	0.000	0.000	0.000
209	A	4578	LEU	0	-0.016	-0.009	39.830	-0.151	-0.151	0.000	0.000	0.000	0.000
210	A	4579	ASP	-1	-0.849	-0.901	42.638	6.820	6.820	0.000	0.000	0.000	0.000
211	A	4580	GLU	-1	-0.851	-0.881	44.375	6.906	6.906	0.000	0.000	0.000	0.000
212	A	4581	LEU	0	-0.040	-0.011	39.602	-0.062	-0.062	0.000	0.000	0.000	0.000
213	A	4582	GLU	-1	-0.754	-0.863	44.243	6.587	6.587	0.000	0.000	0.000	0.000
214	A	4583	GLU	-1	-0.862	-0.917	44.322	6.956	6.956	0.000	0.000	0.000	0.000
215	A	4584	ARG	1	0.708	0.811	42.910	-6.591	-6.591	0.000	0.000	0.000	0.000
216	A	4585	PRO	0	-0.034	0.001	40.159	-0.082	-0.082	0.000	0.000	0.000	0.000
217	A	4586	ALA	0	0.031	-0.002	40.581	0.131	0.131	0.000	0.000	0.000	0.000
218	A	4587	LEU	0	0.019	0.011	32.876	0.061	0.061	0.000	0.000	0.000	0.000
219	A	4588	LEU	0	-0.038	-0.004	35.852	-0.069	-0.069	0.000	0.000	0.000	0.000
220	A	4589	LEU	0	0.026	0.002	29.539	0.286	0.286	0.000	0.000	0.000	0.000
221	A	4590	PRO	0	-0.025	-0.003	28.298	-0.261	-0.261	0.000	0.000	0.000	0.000
222	A	4591	ALA	0	0.022	0.019	30.131	0.220	0.220	0.000	0.000	0.000	0.000
223	A	4592	GLY	0	-0.007	-0.012	31.414	0.080	0.080	0.000	0.000	0.000	0.000
224	A	4593	LEU	0	-0.019	-0.012	26.761	0.026	0.026	0.000	0.000	0.000	0.000
225	A	4594	GLY	0	0.008	0.021	30.314	0.140	0.140	0.000	0.000	0.000	0.000
226	A	4595	GLN	0	-0.024	-0.023	29.670	-0.114	-0.114	0.000	0.000	0.000	0.000
227	A	4596	CYS	0	-0.033	0.000	24.762	0.156	0.156	0.000	0.000	0.000	0.000
228	A	4597	VAL	0	0.006	0.006	25.924	0.145	0.145	0.000	0.000	0.000	0.000
229	A	4598	LEU	0	-0.021	-0.006	19.091	-0.033	-0.033	0.000	0.000	0.000	0.000
230	A	4599	LEU	0	-0.033	-0.030	23.669	-0.042	-0.042	0.000	0.000	0.000	0.000
231	A	4600	ALA	0	-0.003	-0.006	22.674	-0.100	-0.100	0.000	0.000	0.000	0.000
232	A	4601	ASP	-1	-0.909	-0.954	17.250	15.747	15.747	0.000	0.000	0.000	0.000
233	A	4602	CYS	0	-0.043	-0.014	20.045	-0.685	-0.685	0.000	0.000	0.000	0.000
234	A	4603	PRO	0	0.007	-0.001	19.961	0.736	0.736	0.000	0.000	0.000	0.000
235	A	4604	ALA	0	-0.008	0.001	19.885	-0.046	-0.046	0.000	0.000	0.000	0.000
236	A	4605	SER	0	-0.083	-0.063	21.347	-0.093	-0.093	0.000	0.000	0.000	0.000
237	A	4606	LEU	0	0.029	0.012	23.323	0.037	0.037	0.000	0.000	0.000	0.000
238	A	4607	GLN	0	-0.025	-0.014	27.157	-0.517	-0.517	0.000	0.000	0.000	0.000
239	A	4608	VAL	0	0.010	-0.002	28.383	0.147	0.147	0.000	0.000	0.000	0.000
240	A	4609	GLN	0	0.006	0.007	31.253	-0.132	-0.132	0.000	0.000	0.000	0.000
241	A	4610	ILE	0	-0.007	-0.005	32.414	0.183	0.183	0.000	0.000	0.000	0.000
242	A	4611	ARG	1	0.837	0.896	35.569	-7.458	-7.458	0.000	0.000	0.000	0.000
243	A	4612	ARG	1	0.831	0.881	37.952	-7.181	-7.181	0.000	0.000	0.000	0.000
244	A	4613	ALA	0	-0.004	0.008	38.861	-0.152	-0.152	0.000	0.000	0.000	0.000
245	A	4614	PRO	0	-0.032	-0.035	40.736	-0.069	-0.069	0.000	0.000	0.000	0.000
246	A	4615	SER	0	-0.004	-0.002	41.149	0.248	0.248	0.000	0.000	0.000	0.000
247	A	4616	THR	0	-0.052	-0.022	42.310	-0.200	-0.200	0.000	0.000	0.000	0.000
248	A	4617	ALA	0	-0.008	0.010	43.291	0.105	0.105	0.000	0.000	0.000	0.000
249	A	4618	PRO	0	-0.059	-0.034	41.996	-0.088	-0.088	0.000	0.000	0.000	0.000
250	A	4619	ASP	-1	-0.787	-0.885	39.180	7.828	7.828	0.000	0.000	0.000	0.000
251	A	4620	TYR	0	-0.016	-0.015	38.154	-0.176	-0.176	0.000	0.000	0.000	0.000
252	A	4621	CYS	0	-0.034	0.005	36.900	0.370	0.370	0.000	0.000	0.000	0.000
253	A	4622	PHE	0	0.042	0.008	34.675	-0.205	-0.205	0.000	0.000	0.000	0.000
254	A	4623	ASP	-1	-0.812	-0.881	34.328	8.488	8.488	0.000	0.000	0.000	0.000
255	A	4624	LEU	0	-0.032	-0.024	30.168	-0.107	-0.107	0.000	0.000	0.000	0.000
256	A	4625	ALA	0	0.007	0.009	30.711	0.132	0.132	0.000	0.000	0.000	0.000
257	A	4626	LEU	0	-0.012	-0.003	25.130	-0.095	-0.095	0.000	0.000	0.000	0.000
258	A	4627	PHE	0	-0.014	-0.018	28.355	0.047	0.047	0.000	0.000	0.000	0.000
259	A	4628	ASP	-1	-0.678	-0.836	26.656	10.593	10.593	0.000	0.000	0.000	0.000
260	A	4629	ASP	-1	-0.873	-0.918	27.690	10.562	10.562	0.000	0.000	0.000	0.000
261	A	4630	GLN	0	-0.113	-0.067	29.822	-0.131	-0.131	0.000	0.000	0.000	0.000
262	A	4631	GLY	0	-0.022	0.002	31.488	-0.340	-0.340	0.000	0.000	0.000	0.000
263	A	4632	GLN	0	-0.031	-0.014	28.745	-0.230	-0.230	0.000	0.000	0.000	0.000
264	A	4633	CYS	0	-0.049	-0.007	28.902	0.311	0.311	0.000	0.000	0.000	0.000
265	A	4634	CYS	0	-0.002	0.001	24.075	0.131	0.131	0.000	0.000	0.000	0.000
266	A	4635	ALA	0	0.044	0.006	24.079	0.391	0.391	0.000	0.000	0.000	0.000
267	A	4636	ILE	0	-0.015	0.001	26.198	-0.367	-0.367	0.000	0.000	0.000	0.000
268	A	4637	LEU	0	-0.021	-0.015	25.622	0.356	0.356	0.000	0.000	0.000	0.000
269	A	4638	ASN	0	-0.012	-0.005	29.658	-0.274	-0.274	0.000	0.000	0.000	0.000
270	A	4639	GLN	0	-0.016	-0.059	32.587	0.034	0.034	0.000	0.000	0.000	0.000
271	A	4640	LEU	0	0.005	0.007	29.316	0.157	0.157	0.000	0.000	0.000	0.000
272	A	4641	SER	0	-0.002	-0.002	32.658	-0.207	-0.207	0.000	0.000	0.000	0.000
273	A	4642	PHE	0	0.042	0.007	31.296	0.319	0.319	0.000	0.000	0.000	0.000
274	A	4643	GLN	0	-0.058	-0.047	34.849	-0.128	-0.128	0.000	0.000	0.000	0.000
275	A	4644	PRO	0	-0.040	-0.033	36.027	0.230	0.230	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4370:GLU)