FMO DATABASE

FMODB ID: 49Y8N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3596907.89723
FMO2-HF: Nuclear repulsion	3492134.631752
FMO2-HF: Total energy	-104773.265478
FMO2-MP2: Total energy	-105074.615972

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.
107.042	108.759	0.015	-0.788	-0.944	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 : -0.982 / q_NPA : -1.000

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	-0.004	0.001	3.645	-0.628	1.089	0.015	-0.788	-0.944	0.003
4	A	4373	HIS	0	0.052	0.026	5.933	-0.834	-0.834	0.000	0.000	0.000	0.000
5	A	4374	PRO	0	0.003	0.004	7.725	1.220	1.220	0.000	0.000	0.000	0.000
6	A	4375	LEU	0	-0.020	-0.020	8.690	-0.405	-0.405	0.000	0.000	0.000	0.000
7	A	4376	LEU	0	-0.010	0.006	9.713	-1.686	-1.686	0.000	0.000	0.000	0.000
8	A	4377	HIS	0	-0.017	0.008	7.068	1.868	1.868	0.000	0.000	0.000	0.000
9	A	4378	ARG	1	0.986	0.987	6.232	-31.553	-31.553	0.000	0.000	0.000	0.000
10	A	4379	ASN	0	0.078	0.070	8.053	-3.136	-3.136	0.000	0.000	0.000	0.000
11	A	4380	VAL	0	-0.048	-0.028	10.070	0.574	0.574	0.000	0.000	0.000	0.000
12	A	4381	SER	0	-0.004	-0.017	12.950	-1.467	-1.467	0.000	0.000	0.000	0.000
13	A	4382	ASP	-1	-0.804	-0.882	15.401	14.265	14.265	0.000	0.000	0.000	0.000
14	A	4383	LEU	0	-0.021	-0.022	18.285	-0.323	-0.323	0.000	0.000	0.000	0.000
15	A	4384	ARG	1	0.795	0.886	19.798	-13.611	-13.611	0.000	0.000	0.000	0.000
16	A	4385	GLY	0	0.014	0.017	20.653	-0.430	-0.430	0.000	0.000	0.000	0.000
17	A	4386	LEU	0	-0.010	-0.010	15.953	0.510	0.510	0.000	0.000	0.000	0.000
18	A	4387	ARG	1	0.926	0.964	15.623	-16.019	-16.019	0.000	0.000	0.000	0.000
19	A	4388	TYR	0	0.000	0.004	11.296	0.504	0.504	0.000	0.000	0.000	0.000
20	A	4389	LEU	0	-0.017	-0.008	11.720	-1.008	-1.008	0.000	0.000	0.000	0.000
21	A	4390	SER	0	0.008	-0.005	10.802	2.640	2.640	0.000	0.000	0.000	0.000
22	A	4391	ARG	1	0.804	0.890	11.022	-23.037	-23.037	0.000	0.000	0.000	0.000
23	A	4392	PHE	0	-0.062	-0.034	11.755	1.881	1.881	0.000	0.000	0.000	0.000
24	A	4393	SER	0	-0.019	-0.027	14.275	-1.028	-1.028	0.000	0.000	0.000	0.000
25	A	4394	GLY	0	-0.033	-0.021	15.962	-1.062	-1.062	0.000	0.000	0.000	0.000
26	A	4395	ASP	-1	-0.916	-0.957	16.465	16.401	16.401	0.000	0.000	0.000	0.000
27	A	4396	GLU	-1	-0.797	-0.898	13.205	21.158	21.158	0.000	0.000	0.000	0.000
28	A	4397	SER	0	0.028	0.013	16.156	-0.634	-0.634	0.000	0.000	0.000	0.000
29	A	4398	VAL	0	-0.015	-0.011	16.084	-0.795	-0.795	0.000	0.000	0.000	0.000
30	A	4399	LEU	0	-0.020	-0.007	17.061	-0.657	-0.657	0.000	0.000	0.000	0.000
31	A	4400	ALA	0	0.022	0.010	19.963	-0.887	-0.887	0.000	0.000	0.000	0.000
32	A	4401	GLU	-1	-0.936	-0.965	21.021	13.924	13.924	0.000	0.000	0.000	0.000
33	A	4402	HIS	0	0.030	0.008	23.352	-0.655	-0.655	0.000	0.000	0.000	0.000
34	A	4403	ARG	1	0.924	0.964	24.906	-11.947	-11.947	0.000	0.000	0.000	0.000
35	A	4404	VAL	0	0.059	0.029	27.552	-0.378	-0.378	0.000	0.000	0.000	0.000
36	A	4405	ASN	0	-0.033	-0.033	30.138	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	4406	GLY	0	0.009	0.009	31.219	-0.088	-0.088	0.000	0.000	0.000	0.000
38	A	4407	GLN	0	-0.050	-0.023	27.425	0.424	0.424	0.000	0.000	0.000	0.000
39	A	4408	ALA	0	0.002	0.017	22.642	-0.101	-0.101	0.000	0.000	0.000	0.000
40	A	4409	VAL	0	-0.024	-0.009	23.838	0.118	0.118	0.000	0.000	0.000	0.000
41	A	4410	LEU	0	-0.015	-0.006	17.718	0.194	0.194	0.000	0.000	0.000	0.000
42	A	4411	ALA	0	0.040	0.032	21.505	-0.516	-0.516	0.000	0.000	0.000	0.000
43	A	4412	GLY	0	0.066	0.021	21.732	0.420	0.420	0.000	0.000	0.000	0.000
44	A	4413	ALA	0	0.039	0.006	21.862	0.196	0.196	0.000	0.000	0.000	0.000
45	A	4414	ALA	0	0.021	0.001	17.510	0.435	0.435	0.000	0.000	0.000	0.000
46	A	4415	MET	0	-0.002	0.000	17.697	0.579	0.579	0.000	0.000	0.000	0.000
47	A	4416	ILE	0	0.028	0.018	19.508	0.115	0.115	0.000	0.000	0.000	0.000
48	A	4417	VAL	0	0.026	0.016	14.699	0.232	0.232	0.000	0.000	0.000	0.000
49	A	4418	MET	0	-0.034	-0.002	14.566	0.559	0.559	0.000	0.000	0.000	0.000
50	A	4419	ILE	0	0.016	0.000	15.787	0.345	0.345	0.000	0.000	0.000	0.000
51	A	4420	GLN	0	0.003	-0.003	17.275	0.484	0.484	0.000	0.000	0.000	0.000
52	A	4421	ALA	0	0.009	0.016	11.946	0.100	0.100	0.000	0.000	0.000	0.000
53	A	4422	ALA	0	0.011	-0.005	13.329	0.493	0.493	0.000	0.000	0.000	0.000
54	A	4423	LEU	0	-0.020	-0.025	14.814	-0.183	-0.183	0.000	0.000	0.000	0.000
55	A	4424	THR	0	-0.028	-0.014	13.520	-0.537	-0.537	0.000	0.000	0.000	0.000
56	A	4425	ASP	-1	-0.923	-0.961	10.131	21.930	21.930	0.000	0.000	0.000	0.000
57	A	4426	ALA	0	-0.023	-0.013	12.951	-0.303	-0.303	0.000	0.000	0.000	0.000
58	A	4427	LEU	0	-0.103	-0.049	15.995	-0.757	-0.757	0.000	0.000	0.000	0.000
59	A	4428	GLY	0	-0.030	-0.007	15.139	-0.552	-0.552	0.000	0.000	0.000	0.000
60	A	4429	GLY	0	-0.012	0.000	12.398	0.509	0.509	0.000	0.000	0.000	0.000
61	A	4430	ALA	0	-0.021	-0.025	13.121	0.400	0.400	0.000	0.000	0.000	0.000
62	A	4431	VAL	0	0.030	0.028	16.161	-0.495	-0.495	0.000	0.000	0.000	0.000
63	A	4432	PRO	0	-0.012	-0.006	19.633	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	4433	ALA	0	-0.029	-0.038	22.372	-0.296	-0.296	0.000	0.000	0.000	0.000
65	A	4434	GLY	0	0.029	0.017	25.008	-0.313	-0.313	0.000	0.000	0.000	0.000
66	A	4435	ARG	1	0.896	0.967	24.963	-10.670	-10.670	0.000	0.000	0.000	0.000
67	A	4436	GLY	0	0.045	0.028	24.272	0.341	0.341	0.000	0.000	0.000	0.000
68	A	4437	LEU	0	-0.029	-0.017	18.717	-0.231	-0.231	0.000	0.000	0.000	0.000
69	A	4438	VAL	0	-0.016	-0.004	23.099	-0.125	-0.125	0.000	0.000	0.000	0.000
70	A	4439	ILE	0	0.005	0.000	21.225	0.116	0.116	0.000	0.000	0.000	0.000
71	A	4440	SER	0	-0.043	-0.045	25.718	-0.370	-0.370	0.000	0.000	0.000	0.000
72	A	4441	ASP	-1	-0.842	-0.912	28.933	9.096	9.096	0.000	0.000	0.000	0.000
73	A	4442	LEU	0	-0.017	0.001	24.329	0.115	0.115	0.000	0.000	0.000	0.000
74	A	4443	SER	0	-0.030	-0.028	28.360	-0.363	-0.363	0.000	0.000	0.000	0.000
75	A	4444	TRP	0	-0.008	-0.009	23.970	0.241	0.241	0.000	0.000	0.000	0.000
76	A	4445	ARG	1	0.864	0.937	27.856	-10.037	-10.037	0.000	0.000	0.000	0.000
77	A	4446	GLN	0	0.024	0.022	27.836	0.013	0.013	0.000	0.000	0.000	0.000
78	A	4447	PRO	0	0.053	0.037	26.231	0.392	0.392	0.000	0.000	0.000	0.000
79	A	4448	PHE	0	0.012	0.009	18.397	-0.120	-0.120	0.000	0.000	0.000	0.000
80	A	4449	SER	0	0.034	-0.002	22.578	0.019	0.019	0.000	0.000	0.000	0.000
81	A	4450	VAL	0	-0.008	0.009	18.081	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	4451	ASP	-1	-0.847	-0.921	21.077	11.960	11.960	0.000	0.000	0.000	0.000
83	A	4452	ALA	0	-0.008	-0.026	22.011	0.446	0.446	0.000	0.000	0.000	0.000
84	A	4453	ALA	0	-0.077	-0.015	23.278	0.099	0.099	0.000	0.000	0.000	0.000
85	A	4454	ASN	0	0.063	0.040	20.778	0.673	0.673	0.000	0.000	0.000	0.000
86	A	4455	ASN	0	-0.039	-0.011	16.641	0.752	0.752	0.000	0.000	0.000	0.000
87	A	4456	GLY	0	0.041	0.008	16.900	1.114	1.114	0.000	0.000	0.000	0.000
88	A	4457	GLU	-1	-0.957	-0.950	15.109	18.931	18.931	0.000	0.000	0.000	0.000
89	A	4458	LEU	0	-0.025	-0.007	15.591	-1.075	-1.075	0.000	0.000	0.000	0.000
90	A	4459	PHE	0	0.002	-0.014	15.626	1.214	1.214	0.000	0.000	0.000	0.000
91	A	4460	LEU	0	0.007	0.008	16.176	-0.702	-0.702	0.000	0.000	0.000	0.000
92	A	4461	GLU	-1	-0.860	-0.893	17.153	13.200	13.200	0.000	0.000	0.000	0.000
93	A	4462	LEU	0	0.004	0.002	17.753	-0.395	-0.395	0.000	0.000	0.000	0.000
94	A	4463	SER	0	-0.014	-0.003	20.343	-0.173	-0.173	0.000	0.000	0.000	0.000
95	A	4464	MET	0	0.022	0.004	23.329	0.138	0.138	0.000	0.000	0.000	0.000
96	A	4465	PRO	0	-0.048	-0.010	25.578	-0.199	-0.199	0.000	0.000	0.000	0.000
97	A	4466	ALA	0	0.030	0.016	29.058	-0.338	-0.338	0.000	0.000	0.000	0.000
98	A	4467	ALA	0	0.000	-0.006	28.477	0.312	0.312	0.000	0.000	0.000	0.000
99	A	4468	GLY	0	-0.006	-0.005	26.532	-0.202	-0.202	0.000	0.000	0.000	0.000
100	A	4469	ASP	-1	-0.865	-0.918	27.560	9.734	9.734	0.000	0.000	0.000	0.000
101	A	4470	TYR	0	0.039	0.002	23.137	0.047	0.047	0.000	0.000	0.000	0.000
102	A	4471	ARG	1	0.804	0.890	24.689	-9.965	-9.965	0.000	0.000	0.000	0.000
103	A	4472	ILE	0	0.024	0.007	20.653	0.379	0.379	0.000	0.000	0.000	0.000
104	A	4473	GLY	0	-0.006	0.002	22.194	-0.585	-0.585	0.000	0.000	0.000	0.000
105	A	4474	ILE	0	0.012	0.007	19.225	0.520	0.520	0.000	0.000	0.000	0.000
106	A	4475	TYR	0	-0.084	-0.096	20.756	-0.454	-0.454	0.000	0.000	0.000	0.000
107	A	4476	ALA	0	0.046	0.027	20.543	0.854	0.854	0.000	0.000	0.000	0.000
108	A	4477	TYR	0	-0.010	0.005	21.527	-0.689	-0.689	0.000	0.000	0.000	0.000
109	A	4478	ASP	-1	-0.771	-0.890	24.179	10.661	10.661	0.000	0.000	0.000	0.000
110	A	4479	GLN	0	0.031	-0.016	26.966	0.013	0.013	0.000	0.000	0.000	0.000
111	A	4480	ALA	0	-0.091	-0.024	28.753	-0.137	-0.137	0.000	0.000	0.000	0.000
112	A	4481	ALA	0	-0.029	-0.010	27.381	-0.181	-0.181	0.000	0.000	0.000	0.000
113	A	4482	GLN	0	-0.038	-0.017	28.446	0.045	0.045	0.000	0.000	0.000	0.000
114	A	4483	LEU	0	-0.028	-0.004	24.551	0.285	0.285	0.000	0.000	0.000	0.000
115	A	4484	GLN	0	-0.022	-0.025	25.806	-0.633	-0.633	0.000	0.000	0.000	0.000
116	A	4485	LEU	0	-0.032	-0.019	25.209	0.452	0.452	0.000	0.000	0.000	0.000
117	A	4486	HIS	0	-0.023	-0.042	23.061	-0.138	-0.138	0.000	0.000	0.000	0.000
118	A	4487	CYS	0	-0.031	-0.010	23.083	-0.152	-0.152	0.000	0.000	0.000	0.000
119	A	4488	GLN	0	0.001	0.005	24.609	0.055	0.055	0.000	0.000	0.000	0.000
120	A	4489	ALA	0	0.043	0.031	24.945	-0.207	-0.207	0.000	0.000	0.000	0.000
121	A	4490	ARG	1	0.861	0.940	26.245	-9.121	-9.121	0.000	0.000	0.000	0.000
122	A	4491	ALA	0	0.013	0.011	23.436	0.053	0.053	0.000	0.000	0.000	0.000
123	A	4492	SER	0	-0.030	-0.011	25.267	-0.340	-0.340	0.000	0.000	0.000	0.000
124	A	4493	THR	0	0.002	-0.002	23.011	0.244	0.244	0.000	0.000	0.000	0.000
125	A	4494	ALA	0	-0.011	-0.005	25.800	-0.366	-0.366	0.000	0.000	0.000	0.000
126	A	4495	GLU	-1	-0.920	-0.948	28.028	9.176	9.176	0.000	0.000	0.000	0.000
127	A	4496	VAL	0	-0.031	-0.016	29.148	-0.226	-0.226	0.000	0.000	0.000	0.000
128	A	4497	GLN	0	-0.021	-0.013	31.215	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	4498	ALA	0	-0.008	0.001	31.998	0.102	0.102	0.000	0.000	0.000	0.000
130	A	4499	ALA	0	0.047	0.025	32.627	-0.245	-0.245	0.000	0.000	0.000	0.000
131	A	4500	TRP	0	-0.013	-0.018	34.234	0.088	0.088	0.000	0.000	0.000	0.000
132	A	4501	LEU	0	-0.007	0.011	34.372	-0.062	-0.062	0.000	0.000	0.000	0.000
133	A	4502	ASP	-1	-0.879	-0.950	36.715	7.335	7.335	0.000	0.000	0.000	0.000
134	A	4503	PHE	0	-0.080	-0.028	38.754	-0.197	-0.197	0.000	0.000	0.000	0.000
135	A	4504	SER	0	0.028	0.012	40.662	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	4505	SER	0	0.024	-0.016	41.826	0.032	0.032	0.000	0.000	0.000	0.000
137	A	4506	LEU	0	-0.018	-0.001	44.154	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	4507	GLY	0	0.018	0.011	47.979	-0.034	-0.034	0.000	0.000	0.000	0.000
139	A	4508	ALA	0	-0.032	0.005	43.660	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	4509	GLN	0	-0.001	0.003	44.722	-0.117	-0.117	0.000	0.000	0.000	0.000
141	A	4510	VAL	0	-0.009	-0.011	40.987	0.175	0.175	0.000	0.000	0.000	0.000
142	A	4511	VAL	0	-0.031	-0.017	39.329	-0.140	-0.140	0.000	0.000	0.000	0.000
143	A	4512	ASP	-1	-0.861	-0.939	39.480	7.996	7.996	0.000	0.000	0.000	0.000
144	A	4513	VAL	0	0.040	0.010	33.529	0.021	0.021	0.000	0.000	0.000	0.000
145	A	4514	GLU	-1	-0.829	-0.923	34.991	9.276	9.276	0.000	0.000	0.000	0.000
146	A	4515	ALA	0	0.025	0.031	37.350	0.008	0.008	0.000	0.000	0.000	0.000
147	A	4516	CYS	0	-0.065	-0.023	35.661	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	4517	TYR	0	-0.007	-0.022	29.298	0.103	0.103	0.000	0.000	0.000	0.000
149	A	4518	GLN	0	0.010	0.010	34.888	0.066	0.066	0.000	0.000	0.000	0.000
150	A	4519	ARG	1	0.881	0.948	38.024	-7.503	-7.503	0.000	0.000	0.000	0.000
151	A	4520	PHE	0	0.010	-0.013	33.084	0.004	0.004	0.000	0.000	0.000	0.000
152	A	4521	ALA	0	0.048	0.027	34.878	0.043	0.043	0.000	0.000	0.000	0.000
153	A	4522	ALA	0	-0.070	-0.027	35.752	-0.061	-0.061	0.000	0.000	0.000	0.000
154	A	4523	MET	0	-0.053	-0.002	35.358	-0.047	-0.047	0.000	0.000	0.000	0.000
155	A	4524	GLY	0	0.015	0.013	35.214	0.030	0.030	0.000	0.000	0.000	0.000
156	A	4525	ILE	0	-0.063	-0.026	29.612	0.294	0.294	0.000	0.000	0.000	0.000
157	A	4526	GLU	-1	-0.942	-0.969	30.399	9.318	9.318	0.000	0.000	0.000	0.000
158	A	4527	TYR	0	-0.028	-0.008	26.223	0.407	0.407	0.000	0.000	0.000	0.000
159	A	4528	GLY	0	0.022	0.001	25.065	-0.285	-0.285	0.000	0.000	0.000	0.000
160	A	4529	ALA	0	0.004	-0.013	24.786	-0.055	-0.055	0.000	0.000	0.000	0.000
161	A	4530	GLY	0	0.016	0.005	21.512	-0.213	-0.213	0.000	0.000	0.000	0.000
162	A	4531	HIS	0	-0.042	-0.034	20.431	0.889	0.889	0.000	0.000	0.000	0.000
163	A	4532	ARG	1	0.803	0.934	24.062	-10.406	-10.406	0.000	0.000	0.000	0.000
164	A	4533	ARG	1	0.819	0.906	22.967	-12.395	-12.395	0.000	0.000	0.000	0.000
165	A	4534	LEU	0	0.023	0.012	26.838	-0.115	-0.115	0.000	0.000	0.000	0.000
166	A	4535	LEU	0	-0.020	-0.003	28.326	-0.152	-0.152	0.000	0.000	0.000	0.000
167	A	4536	SER	0	-0.051	-0.036	31.861	-0.365	-0.365	0.000	0.000	0.000	0.000
168	A	4537	LEU	0	0.048	0.015	33.980	0.178	0.178	0.000	0.000	0.000	0.000
169	A	4538	VAL	0	-0.041	-0.004	36.906	-0.220	-0.220	0.000	0.000	0.000	0.000
170	A	4539	ARG	1	0.925	0.957	39.505	-6.924	-6.924	0.000	0.000	0.000	0.000
171	A	4540	GLN	0	-0.061	-0.048	41.982	-0.246	-0.246	0.000	0.000	0.000	0.000
172	A	4541	GLY	0	0.037	0.025	44.265	0.019	0.019	0.000	0.000	0.000	0.000
173	A	4542	ASP	-1	-0.902	-0.948	43.432	7.036	7.036	0.000	0.000	0.000	0.000
174	A	4543	GLN	0	0.072	0.017	40.182	0.309	0.309	0.000	0.000	0.000	0.000
175	A	4544	ALA	0	-0.005	-0.005	37.337	-0.144	-0.144	0.000	0.000	0.000	0.000
176	A	4545	LEU	0	-0.023	0.003	34.768	0.126	0.126	0.000	0.000	0.000	0.000
177	A	4546	ALA	0	0.011	-0.001	31.896	-0.109	-0.109	0.000	0.000	0.000	0.000
178	A	4547	ARG	1	0.925	0.976	30.956	-8.590	-8.590	0.000	0.000	0.000	0.000
179	A	4548	ILE	0	0.007	0.013	25.365	-0.045	-0.045	0.000	0.000	0.000	0.000
180	A	4549	ALA	0	0.070	0.027	24.666	0.077	0.077	0.000	0.000	0.000	0.000
181	A	4550	LEU	0	-0.011	0.011	18.004	-0.153	-0.153	0.000	0.000	0.000	0.000
182	A	4551	GLN	0	-0.028	-0.012	21.940	0.008	0.008	0.000	0.000	0.000	0.000
183	A	4552	ASP	-1	-0.849	-0.931	17.693	16.822	16.822	0.000	0.000	0.000	0.000
184	A	4553	PRO	0	-0.003	-0.018	18.631	0.730	0.730	0.000	0.000	0.000	0.000
185	A	4554	ALA	0	0.023	0.021	15.921	0.412	0.412	0.000	0.000	0.000	0.000
186	A	4555	LEU	0	-0.013	-0.010	13.587	1.398	1.398	0.000	0.000	0.000	0.000
187	A	4556	ASN	0	-0.021	-0.026	14.049	0.740	0.740	0.000	0.000	0.000	0.000
188	A	4557	SER	0	-0.052	-0.018	11.168	0.015	0.015	0.000	0.000	0.000	0.000
189	A	4558	GLY	0	0.017	0.009	9.676	1.396	1.396	0.000	0.000	0.000	0.000
190	A	4559	PHE	0	-0.065	-0.038	10.543	0.289	0.289	0.000	0.000	0.000	0.000
191	A	4560	ALA	0	0.066	0.050	13.527	-0.531	-0.531	0.000	0.000	0.000	0.000
192	A	4561	LEU	0	0.031	-0.007	16.377	-0.923	-0.923	0.000	0.000	0.000	0.000
193	A	4562	HIS	0	0.034	0.037	15.368	-0.250	-0.250	0.000	0.000	0.000	0.000
194	A	4563	PRO	0	0.026	0.008	15.801	-0.936	-0.936	0.000	0.000	0.000	0.000
195	A	4564	ALA	0	0.046	0.018	18.685	-0.758	-0.758	0.000	0.000	0.000	0.000
196	A	4565	LEU	0	-0.033	-0.006	20.535	-0.687	-0.687	0.000	0.000	0.000	0.000
197	A	4566	LEU	0	0.000	0.007	21.472	-0.610	-0.610	0.000	0.000	0.000	0.000
198	A	4567	ASP	-1	-0.815	-0.927	22.654	11.515	11.515	0.000	0.000	0.000	0.000
199	A	4568	ALA	0	0.006	0.010	24.514	-0.552	-0.552	0.000	0.000	0.000	0.000
200	A	4569	ALA	0	-0.014	-0.018	26.084	-0.508	-0.508	0.000	0.000	0.000	0.000
201	A	4570	MET	0	-0.044	-0.021	25.266	-0.449	-0.449	0.000	0.000	0.000	0.000
202	A	4571	GLN	0	-0.011	-0.016	26.626	-0.695	-0.695	0.000	0.000	0.000	0.000
203	A	4572	GLY	0	0.023	0.010	30.592	-0.340	-0.340	0.000	0.000	0.000	0.000
204	A	4573	VAL	0	-0.014	-0.007	32.689	-0.330	-0.330	0.000	0.000	0.000	0.000
205	A	4574	MET	0	0.005	0.021	34.715	-0.405	-0.405	0.000	0.000	0.000	0.000
206	A	4575	ALA	0	0.007	-0.006	36.536	-0.263	-0.263	0.000	0.000	0.000	0.000
207	A	4576	LEU	0	-0.098	-0.054	38.344	-0.263	-0.263	0.000	0.000	0.000	0.000
208	A	4577	LEU	0	-0.024	-0.011	37.675	-0.175	-0.175	0.000	0.000	0.000	0.000
209	A	4578	LEU	0	-0.030	-0.010	39.809	-0.117	-0.117	0.000	0.000	0.000	0.000
210	A	4579	ASP	-1	-0.929	-0.965	42.424	6.654	6.654	0.000	0.000	0.000	0.000
211	A	4580	GLU	-1	-0.873	-0.904	44.010	6.857	6.857	0.000	0.000	0.000	0.000
212	A	4581	LEU	0	-0.045	-0.020	39.591	-0.069	-0.069	0.000	0.000	0.000	0.000
213	A	4582	GLU	-1	-0.904	-0.953	44.166	6.378	6.378	0.000	0.000	0.000	0.000
214	A	4583	GLU	-1	-0.956	-0.993	44.092	6.917	6.917	0.000	0.000	0.000	0.000
215	A	4584	ARG	1	0.907	0.952	42.756	-6.516	-6.516	0.000	0.000	0.000	0.000
216	A	4585	PRO	0	-0.041	-0.001	40.093	-0.110	-0.110	0.000	0.000	0.000	0.000
217	A	4586	ALA	0	0.034	0.002	40.818	0.108	0.108	0.000	0.000	0.000	0.000
218	A	4587	LEU	0	-0.006	-0.002	33.099	0.071	0.071	0.000	0.000	0.000	0.000
219	A	4588	LEU	0	-0.026	-0.011	35.707	-0.084	-0.084	0.000	0.000	0.000	0.000
220	A	4589	LEU	0	0.009	-0.005	29.908	0.293	0.293	0.000	0.000	0.000	0.000
221	A	4590	PRO	0	-0.017	-0.005	28.235	-0.248	-0.248	0.000	0.000	0.000	0.000
222	A	4591	ALA	0	0.024	0.019	30.215	0.188	0.188	0.000	0.000	0.000	0.000
223	A	4592	GLY	0	-0.009	-0.014	31.034	0.095	0.095	0.000	0.000	0.000	0.000
224	A	4593	LEU	0	-0.033	-0.010	26.705	0.007	0.007	0.000	0.000	0.000	0.000
225	A	4594	GLY	0	0.019	0.026	30.585	0.077	0.077	0.000	0.000	0.000	0.000
226	A	4595	GLN	0	-0.027	-0.036	29.553	-0.103	-0.103	0.000	0.000	0.000	0.000
227	A	4596	CYS	0	-0.034	-0.002	23.705	0.012	0.012	0.000	0.000	0.000	0.000
228	A	4597	VAL	0	-0.008	0.000	25.763	0.210	0.210	0.000	0.000	0.000	0.000
229	A	4598	LEU	0	0.001	-0.001	19.052	-0.061	-0.061	0.000	0.000	0.000	0.000
230	A	4599	LEU	0	-0.030	-0.031	23.655	0.028	0.028	0.000	0.000	0.000	0.000
231	A	4600	ALA	0	-0.007	-0.005	22.590	-0.027	-0.027	0.000	0.000	0.000	0.000
232	A	4601	ASP	-1	-0.903	-0.941	18.146	15.529	15.529	0.000	0.000	0.000	0.000
233	A	4602	CYS	0	-0.059	-0.019	19.769	-0.782	-0.782	0.000	0.000	0.000	0.000
234	A	4603	PRO	0	0.012	0.002	19.933	0.711	0.711	0.000	0.000	0.000	0.000
235	A	4604	ALA	0	0.014	0.001	20.133	0.061	0.061	0.000	0.000	0.000	0.000
236	A	4605	SER	0	-0.053	-0.027	21.565	-0.114	-0.114	0.000	0.000	0.000	0.000
237	A	4606	LEU	0	0.012	0.004	23.158	0.011	0.011	0.000	0.000	0.000	0.000
238	A	4607	GLN	0	-0.027	-0.020	27.166	-0.499	-0.499	0.000	0.000	0.000	0.000
239	A	4608	VAL	0	0.011	0.004	28.625	0.175	0.175	0.000	0.000	0.000	0.000
240	A	4609	GLN	0	0.005	0.010	31.264	-0.119	-0.119	0.000	0.000	0.000	0.000
241	A	4610	ILE	0	-0.010	-0.006	32.706	0.140	0.140	0.000	0.000	0.000	0.000
242	A	4611	ARG	1	0.896	0.964	35.601	-7.436	-7.436	0.000	0.000	0.000	0.000
243	A	4612	ARG	1	0.832	0.895	38.031	-7.130	-7.130	0.000	0.000	0.000	0.000
244	A	4613	ALA	0	-0.001	0.003	39.131	-0.146	-0.146	0.000	0.000	0.000	0.000
245	A	4614	PRO	0	-0.039	-0.037	40.915	-0.030	-0.030	0.000	0.000	0.000	0.000
246	A	4615	SER	0	0.028	0.013	40.788	0.211	0.211	0.000	0.000	0.000	0.000
247	A	4616	THR	0	-0.023	0.002	42.645	-0.187	-0.187	0.000	0.000	0.000	0.000
248	A	4617	ALA	0	-0.012	0.010	43.119	0.126	0.126	0.000	0.000	0.000	0.000
249	A	4618	PRO	0	-0.079	-0.043	42.248	-0.063	-0.063	0.000	0.000	0.000	0.000
250	A	4619	ASP	-1	-0.826	-0.931	38.921	7.848	7.848	0.000	0.000	0.000	0.000
251	A	4620	TYR	0	-0.049	-0.026	38.097	-0.166	-0.166	0.000	0.000	0.000	0.000
252	A	4621	CYS	0	-0.025	0.017	36.796	0.322	0.322	0.000	0.000	0.000	0.000
253	A	4622	PHE	0	0.010	-0.002	34.584	-0.222	-0.222	0.000	0.000	0.000	0.000
254	A	4623	ASP	-1	-0.802	-0.882	34.167	8.429	8.429	0.000	0.000	0.000	0.000
255	A	4624	LEU	0	-0.041	-0.035	29.865	-0.096	-0.096	0.000	0.000	0.000	0.000
256	A	4625	ALA	0	0.009	0.016	30.454	0.102	0.102	0.000	0.000	0.000	0.000
257	A	4626	LEU	0	-0.019	-0.012	24.825	-0.097	-0.097	0.000	0.000	0.000	0.000
258	A	4627	PHE	0	0.008	-0.014	28.382	0.032	0.032	0.000	0.000	0.000	0.000
259	A	4628	ASP	-1	-0.736	-0.861	26.625	10.527	10.527	0.000	0.000	0.000	0.000
260	A	4629	ASP	-1	-0.876	-0.949	28.054	10.145	10.145	0.000	0.000	0.000	0.000
261	A	4630	GLN	0	-0.100	-0.054	29.479	-0.143	-0.143	0.000	0.000	0.000	0.000
262	A	4631	GLY	0	-0.030	-0.005	31.491	-0.330	-0.330	0.000	0.000	0.000	0.000
263	A	4632	GLN	0	-0.056	-0.030	28.931	-0.166	-0.166	0.000	0.000	0.000	0.000
264	A	4633	CYS	0	-0.049	-0.001	29.269	0.263	0.263	0.000	0.000	0.000	0.000
265	A	4634	CYS	0	-0.011	-0.009	24.160	0.184	0.184	0.000	0.000	0.000	0.000
266	A	4635	ALA	0	0.036	0.000	24.189	0.389	0.389	0.000	0.000	0.000	0.000
267	A	4636	ILE	0	-0.020	0.006	26.274	-0.338	-0.338	0.000	0.000	0.000	0.000
268	A	4637	LEU	0	-0.022	-0.012	26.064	0.310	0.310	0.000	0.000	0.000	0.000
269	A	4638	ASN	0	-0.001	0.009	29.754	-0.324	-0.324	0.000	0.000	0.000	0.000
270	A	4639	GLN	0	-0.014	-0.044	32.688	0.045	0.045	0.000	0.000	0.000	0.000
271	A	4640	LEU	0	0.000	0.005	29.382	0.182	0.182	0.000	0.000	0.000	0.000
272	A	4641	SER	0	-0.002	-0.002	32.678	-0.259	-0.259	0.000	0.000	0.000	0.000
273	A	4642	PHE	0	0.025	-0.012	31.322	0.328	0.328	0.000	0.000	0.000	0.000
274	A	4643	GLN	0	0.028	0.007	34.986	-0.234	-0.234	0.000	0.000	0.000	0.000
275	A	4644	PRO	0	-0.008	0.005	35.966	0.220	0.220	0.000	0.000	0.000	0.000

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