FMO DATABASE

FMODB ID: 5258Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3597659.88279
FMO2-HF: Nuclear repulsion	3492885.798888
FMO2-HF: Total energy	-104774.083901
FMO2-MP2: Total energy	-105075.461808

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.
108.016	109.737	0.017	-0.8	-0.938	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 : -0.981 / q_NPA : -0.999

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	-0.012	-0.002	3.552	-0.726	0.995	0.017	-0.800	-0.938	0.003
4	A	4373	HIS	0	0.043	0.021	6.039	-1.144	-1.144	0.000	0.000	0.000	0.000
5	A	4374	PRO	0	-0.005	0.000	7.662	1.218	1.218	0.000	0.000	0.000	0.000
6	A	4375	LEU	0	-0.008	-0.013	8.690	-0.401	-0.401	0.000	0.000	0.000	0.000
7	A	4376	LEU	0	-0.004	0.007	9.683	-1.753	-1.753	0.000	0.000	0.000	0.000
8	A	4377	HIS	0	0.000	0.007	7.073	2.048	2.048	0.000	0.000	0.000	0.000
9	A	4378	ARG	1	0.971	0.984	6.232	-31.710	-31.710	0.000	0.000	0.000	0.000
10	A	4379	ASN	0	0.073	0.069	8.080	-3.090	-3.090	0.000	0.000	0.000	0.000
11	A	4380	VAL	0	-0.051	-0.032	10.100	0.520	0.520	0.000	0.000	0.000	0.000
12	A	4381	SER	0	0.013	-0.006	12.983	-1.475	-1.475	0.000	0.000	0.000	0.000
13	A	4382	ASP	-1	-0.801	-0.864	15.430	14.228	14.228	0.000	0.000	0.000	0.000
14	A	4383	LEU	0	-0.007	-0.010	18.314	-0.302	-0.302	0.000	0.000	0.000	0.000
15	A	4384	ARG	1	0.796	0.872	19.702	-13.683	-13.683	0.000	0.000	0.000	0.000
16	A	4385	GLY	0	0.007	0.013	20.702	-0.414	-0.414	0.000	0.000	0.000	0.000
17	A	4386	LEU	0	-0.008	-0.011	16.074	0.506	0.506	0.000	0.000	0.000	0.000
18	A	4387	ARG	1	0.890	0.942	15.649	-16.141	-16.141	0.000	0.000	0.000	0.000
19	A	4388	TYR	0	-0.061	-0.042	11.093	0.466	0.466	0.000	0.000	0.000	0.000
20	A	4389	LEU	0	-0.008	-0.007	11.753	-1.022	-1.022	0.000	0.000	0.000	0.000
21	A	4390	SER	0	-0.006	-0.004	10.802	2.851	2.851	0.000	0.000	0.000	0.000
22	A	4391	ARG	1	0.772	0.874	11.020	-22.872	-22.872	0.000	0.000	0.000	0.000
23	A	4392	PHE	0	-0.070	-0.035	11.763	2.022	2.022	0.000	0.000	0.000	0.000
24	A	4393	SER	0	-0.016	-0.044	14.284	-1.107	-1.107	0.000	0.000	0.000	0.000
25	A	4394	GLY	0	-0.035	-0.024	15.969	-1.106	-1.106	0.000	0.000	0.000	0.000
26	A	4395	ASP	-1	-0.914	-0.957	16.310	16.376	16.376	0.000	0.000	0.000	0.000
27	A	4396	GLU	-1	-0.798	-0.872	13.317	21.440	21.440	0.000	0.000	0.000	0.000
28	A	4397	SER	0	0.021	-0.008	15.948	-0.714	-0.714	0.000	0.000	0.000	0.000
29	A	4398	VAL	0	-0.040	-0.022	16.120	-0.803	-0.803	0.000	0.000	0.000	0.000
30	A	4399	LEU	0	-0.012	-0.002	17.103	-0.660	-0.660	0.000	0.000	0.000	0.000
31	A	4400	ALA	0	0.022	0.012	19.876	-0.921	-0.921	0.000	0.000	0.000	0.000
32	A	4401	GLU	-1	-0.894	-0.927	20.500	14.066	14.066	0.000	0.000	0.000	0.000
33	A	4402	HIS	0	0.013	0.005	23.193	-0.729	-0.729	0.000	0.000	0.000	0.000
34	A	4403	ARG	1	0.917	0.969	24.199	-12.273	-12.273	0.000	0.000	0.000	0.000
35	A	4404	VAL	0	0.058	0.027	27.565	-0.371	-0.371	0.000	0.000	0.000	0.000
36	A	4405	ASN	0	-0.021	-0.030	30.151	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	4406	GLY	0	0.004	0.008	31.229	-0.098	-0.098	0.000	0.000	0.000	0.000
38	A	4407	GLN	0	-0.057	-0.026	27.489	0.332	0.332	0.000	0.000	0.000	0.000
39	A	4408	ALA	0	-0.002	0.011	22.675	-0.086	-0.086	0.000	0.000	0.000	0.000
40	A	4409	VAL	0	-0.009	0.007	23.901	0.126	0.126	0.000	0.000	0.000	0.000
41	A	4410	LEU	0	-0.026	-0.015	17.864	0.214	0.214	0.000	0.000	0.000	0.000
42	A	4411	ALA	0	0.029	0.030	21.465	-0.525	-0.525	0.000	0.000	0.000	0.000
43	A	4412	GLY	0	0.067	0.021	21.728	0.434	0.434	0.000	0.000	0.000	0.000
44	A	4413	ALA	0	0.040	0.007	21.915	0.201	0.201	0.000	0.000	0.000	0.000
45	A	4414	ALA	0	0.019	-0.002	17.497	0.452	0.452	0.000	0.000	0.000	0.000
46	A	4415	MET	0	-0.005	0.003	17.668	0.557	0.557	0.000	0.000	0.000	0.000
47	A	4416	ILE	0	0.019	0.015	19.459	0.128	0.128	0.000	0.000	0.000	0.000
48	A	4417	VAL	0	0.020	0.011	14.671	0.241	0.241	0.000	0.000	0.000	0.000
49	A	4418	MET	0	-0.042	-0.003	14.427	0.506	0.506	0.000	0.000	0.000	0.000
50	A	4419	ILE	0	0.029	0.005	15.715	0.336	0.336	0.000	0.000	0.000	0.000
51	A	4420	GLN	0	0.006	-0.004	17.292	0.419	0.419	0.000	0.000	0.000	0.000
52	A	4421	ALA	0	0.005	0.020	11.886	0.098	0.098	0.000	0.000	0.000	0.000
53	A	4422	ALA	0	0.012	-0.003	13.431	0.490	0.490	0.000	0.000	0.000	0.000
54	A	4423	LEU	0	-0.010	-0.019	14.911	-0.211	-0.211	0.000	0.000	0.000	0.000
55	A	4424	THR	0	-0.033	-0.022	13.899	-0.550	-0.550	0.000	0.000	0.000	0.000
56	A	4425	ASP	-1	-0.859	-0.914	10.329	21.552	21.552	0.000	0.000	0.000	0.000
57	A	4426	ALA	0	-0.002	-0.003	13.016	-0.320	-0.320	0.000	0.000	0.000	0.000
58	A	4427	LEU	0	-0.106	-0.048	16.007	-0.809	-0.809	0.000	0.000	0.000	0.000
59	A	4428	GLY	0	-0.027	-0.008	15.155	-0.557	-0.557	0.000	0.000	0.000	0.000
60	A	4429	GLY	0	-0.022	-0.005	12.454	0.515	0.515	0.000	0.000	0.000	0.000
61	A	4430	ALA	0	-0.020	-0.023	13.169	0.428	0.428	0.000	0.000	0.000	0.000
62	A	4431	VAL	0	0.031	0.026	16.225	-0.494	-0.494	0.000	0.000	0.000	0.000
63	A	4432	PRO	0	-0.014	-0.005	19.707	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	4433	ALA	0	-0.029	-0.040	22.430	-0.294	-0.294	0.000	0.000	0.000	0.000
65	A	4434	GLY	0	0.022	0.015	25.066	-0.320	-0.320	0.000	0.000	0.000	0.000
66	A	4435	ARG	1	0.784	0.902	25.098	-10.552	-10.552	0.000	0.000	0.000	0.000
67	A	4436	GLY	0	0.034	0.021	24.374	0.352	0.352	0.000	0.000	0.000	0.000
68	A	4437	LEU	0	-0.037	-0.017	19.120	-0.216	-0.216	0.000	0.000	0.000	0.000
69	A	4438	VAL	0	-0.011	-0.003	23.205	-0.113	-0.113	0.000	0.000	0.000	0.000
70	A	4439	ILE	0	0.005	0.001	21.091	0.115	0.115	0.000	0.000	0.000	0.000
71	A	4440	SER	0	-0.049	-0.046	25.655	-0.358	-0.358	0.000	0.000	0.000	0.000
72	A	4441	ASP	-1	-0.812	-0.883	28.873	9.162	9.162	0.000	0.000	0.000	0.000
73	A	4442	LEU	0	-0.009	0.004	24.196	0.111	0.111	0.000	0.000	0.000	0.000
74	A	4443	SER	0	-0.020	-0.021	28.308	-0.365	-0.365	0.000	0.000	0.000	0.000
75	A	4444	TRP	0	-0.013	-0.009	23.999	0.256	0.256	0.000	0.000	0.000	0.000
76	A	4445	ARG	1	0.859	0.923	27.856	-10.083	-10.083	0.000	0.000	0.000	0.000
77	A	4446	GLN	0	-0.010	-0.002	27.899	0.041	0.041	0.000	0.000	0.000	0.000
78	A	4447	PRO	0	0.057	0.031	26.238	0.399	0.399	0.000	0.000	0.000	0.000
79	A	4448	PHE	0	0.007	0.009	18.346	-0.096	-0.096	0.000	0.000	0.000	0.000
80	A	4449	SER	0	0.031	-0.012	22.590	0.031	0.031	0.000	0.000	0.000	0.000
81	A	4450	VAL	0	-0.012	0.006	18.121	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	4451	ASP	-1	-0.824	-0.910	21.085	11.867	11.867	0.000	0.000	0.000	0.000
83	A	4452	ALA	0	-0.007	-0.023	22.016	0.453	0.453	0.000	0.000	0.000	0.000
84	A	4453	ALA	0	-0.070	-0.010	23.282	0.117	0.117	0.000	0.000	0.000	0.000
85	A	4454	ASN	0	0.059	0.036	20.782	0.755	0.755	0.000	0.000	0.000	0.000
86	A	4455	ASN	0	-0.074	-0.039	16.737	0.757	0.757	0.000	0.000	0.000	0.000
87	A	4456	GLY	0	0.060	0.022	16.906	1.125	1.125	0.000	0.000	0.000	0.000
88	A	4457	GLU	-1	-0.908	-0.919	15.114	19.068	19.068	0.000	0.000	0.000	0.000
89	A	4458	LEU	0	-0.039	-0.013	15.598	-1.068	-1.068	0.000	0.000	0.000	0.000
90	A	4459	PHE	0	0.010	-0.008	15.631	1.268	1.268	0.000	0.000	0.000	0.000
91	A	4460	LEU	0	0.009	0.007	16.169	-0.719	-0.719	0.000	0.000	0.000	0.000
92	A	4461	GLU	-1	-0.870	-0.913	17.183	13.484	13.484	0.000	0.000	0.000	0.000
93	A	4462	LEU	0	-0.007	-0.002	17.572	-0.401	-0.401	0.000	0.000	0.000	0.000
94	A	4463	SER	0	-0.009	-0.003	20.368	-0.180	-0.180	0.000	0.000	0.000	0.000
95	A	4464	MET	0	0.034	0.010	23.353	0.107	0.107	0.000	0.000	0.000	0.000
96	A	4465	PRO	0	-0.042	-0.009	25.598	-0.205	-0.205	0.000	0.000	0.000	0.000
97	A	4466	ALA	0	0.021	0.012	29.085	-0.339	-0.339	0.000	0.000	0.000	0.000
98	A	4467	ALA	0	0.003	-0.004	28.487	0.311	0.311	0.000	0.000	0.000	0.000
99	A	4468	GLY	0	-0.003	-0.003	26.592	-0.196	-0.196	0.000	0.000	0.000	0.000
100	A	4469	ASP	-1	-0.837	-0.875	27.621	9.769	9.769	0.000	0.000	0.000	0.000
101	A	4470	TYR	0	0.030	0.002	22.609	0.099	0.099	0.000	0.000	0.000	0.000
102	A	4471	ARG	1	0.769	0.837	24.715	-10.001	-10.001	0.000	0.000	0.000	0.000
103	A	4472	ILE	0	0.013	0.001	20.502	0.383	0.383	0.000	0.000	0.000	0.000
104	A	4473	GLY	0	0.000	0.008	22.227	-0.592	-0.592	0.000	0.000	0.000	0.000
105	A	4474	ILE	0	0.005	0.004	19.317	0.534	0.534	0.000	0.000	0.000	0.000
106	A	4475	TYR	0	-0.063	-0.067	20.758	-0.495	-0.495	0.000	0.000	0.000	0.000
107	A	4476	ALA	0	0.042	0.023	20.550	0.875	0.875	0.000	0.000	0.000	0.000
108	A	4477	TYR	0	-0.003	0.008	21.353	-0.703	-0.703	0.000	0.000	0.000	0.000
109	A	4478	ASP	-1	-0.743	-0.862	24.185	10.666	10.666	0.000	0.000	0.000	0.000
110	A	4479	GLN	0	-0.004	-0.040	26.971	-0.061	-0.061	0.000	0.000	0.000	0.000
111	A	4480	ALA	0	-0.098	-0.036	28.757	-0.145	-0.145	0.000	0.000	0.000	0.000
112	A	4481	ALA	0	-0.031	-0.011	27.381	-0.205	-0.205	0.000	0.000	0.000	0.000
113	A	4482	GLN	0	-0.028	-0.009	28.449	0.082	0.082	0.000	0.000	0.000	0.000
114	A	4483	LEU	0	-0.042	-0.012	24.525	0.282	0.282	0.000	0.000	0.000	0.000
115	A	4484	GLN	0	-0.003	-0.008	25.802	-0.551	-0.551	0.000	0.000	0.000	0.000
116	A	4485	LEU	0	-0.033	-0.016	25.217	0.488	0.488	0.000	0.000	0.000	0.000
117	A	4486	HIS	0	-0.011	-0.038	23.007	-0.089	-0.089	0.000	0.000	0.000	0.000
118	A	4487	CYS	0	-0.044	-0.020	23.110	-0.163	-0.163	0.000	0.000	0.000	0.000
119	A	4488	GLN	0	0.020	0.027	24.609	0.072	0.072	0.000	0.000	0.000	0.000
120	A	4489	ALA	0	0.037	0.026	24.791	-0.216	-0.216	0.000	0.000	0.000	0.000
121	A	4490	ARG	1	0.819	0.899	26.268	-9.238	-9.238	0.000	0.000	0.000	0.000
122	A	4491	ALA	0	0.017	0.012	23.515	0.053	0.053	0.000	0.000	0.000	0.000
123	A	4492	SER	0	-0.015	-0.003	25.366	-0.341	-0.341	0.000	0.000	0.000	0.000
124	A	4493	THR	0	0.008	-0.003	22.909	0.244	0.244	0.000	0.000	0.000	0.000
125	A	4494	ALA	0	-0.008	-0.004	25.886	-0.367	-0.367	0.000	0.000	0.000	0.000
126	A	4495	GLU	-1	-0.783	-0.865	28.121	9.603	9.603	0.000	0.000	0.000	0.000
127	A	4496	VAL	0	-0.046	-0.027	29.173	-0.231	-0.231	0.000	0.000	0.000	0.000
128	A	4497	GLN	0	-0.033	-0.013	31.297	-0.075	-0.075	0.000	0.000	0.000	0.000
129	A	4498	ALA	0	-0.001	0.001	31.917	0.096	0.096	0.000	0.000	0.000	0.000
130	A	4499	ALA	0	0.052	0.026	32.546	-0.254	-0.254	0.000	0.000	0.000	0.000
131	A	4500	TRP	0	-0.017	-0.023	34.163	0.057	0.057	0.000	0.000	0.000	0.000
132	A	4501	LEU	0	-0.007	0.007	34.668	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	4502	ASP	-1	-0.893	-0.960	36.661	7.287	7.287	0.000	0.000	0.000	0.000
134	A	4503	PHE	0	-0.072	-0.021	38.716	-0.197	-0.197	0.000	0.000	0.000	0.000
135	A	4504	SER	0	0.028	0.015	40.622	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	4505	SER	0	0.032	-0.006	41.910	0.039	0.039	0.000	0.000	0.000	0.000
137	A	4506	LEU	0	-0.028	-0.006	44.131	-0.063	-0.063	0.000	0.000	0.000	0.000
138	A	4507	GLY	0	0.013	0.009	47.956	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	4508	ALA	0	-0.031	0.003	43.647	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	4509	GLN	0	-0.001	0.003	44.650	-0.059	-0.059	0.000	0.000	0.000	0.000
141	A	4510	VAL	0	-0.004	-0.011	40.983	0.173	0.173	0.000	0.000	0.000	0.000
142	A	4511	VAL	0	-0.031	-0.016	39.352	-0.139	-0.139	0.000	0.000	0.000	0.000
143	A	4512	ASP	-1	-0.848	-0.933	39.495	8.099	8.099	0.000	0.000	0.000	0.000
144	A	4513	VAL	0	0.040	0.013	33.528	0.017	0.017	0.000	0.000	0.000	0.000
145	A	4514	GLU	-1	-0.805	-0.900	34.614	9.407	9.407	0.000	0.000	0.000	0.000
146	A	4515	ALA	0	0.026	0.029	37.388	0.011	0.011	0.000	0.000	0.000	0.000
147	A	4516	CYS	0	-0.073	-0.029	35.752	-0.064	-0.064	0.000	0.000	0.000	0.000
148	A	4517	TYR	0	-0.004	-0.028	29.233	0.106	0.106	0.000	0.000	0.000	0.000
149	A	4518	GLN	0	-0.008	0.007	34.922	0.044	0.044	0.000	0.000	0.000	0.000
150	A	4519	ARG	1	0.826	0.905	38.065	-7.509	-7.509	0.000	0.000	0.000	0.000
151	A	4520	PHE	0	0.012	-0.009	32.936	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	4521	ALA	0	0.039	0.023	34.897	0.048	0.048	0.000	0.000	0.000	0.000
153	A	4522	ALA	0	-0.065	-0.023	35.782	-0.057	-0.057	0.000	0.000	0.000	0.000
154	A	4523	MET	0	-0.048	0.007	35.506	-0.037	-0.037	0.000	0.000	0.000	0.000
155	A	4524	GLY	0	0.022	0.018	35.227	0.027	0.027	0.000	0.000	0.000	0.000
156	A	4525	ILE	0	-0.055	-0.024	29.642	0.306	0.306	0.000	0.000	0.000	0.000
157	A	4526	GLU	-1	-0.950	-0.972	30.403	9.442	9.442	0.000	0.000	0.000	0.000
158	A	4527	TYR	0	-0.032	-0.015	26.175	0.227	0.227	0.000	0.000	0.000	0.000
159	A	4528	GLY	0	0.016	0.002	24.772	-0.298	-0.298	0.000	0.000	0.000	0.000
160	A	4529	ALA	0	0.015	-0.001	24.576	-0.066	-0.066	0.000	0.000	0.000	0.000
161	A	4530	GLY	0	0.040	0.015	21.340	-0.193	-0.193	0.000	0.000	0.000	0.000
162	A	4531	HIS	0	-0.061	-0.064	20.553	0.977	0.977	0.000	0.000	0.000	0.000
163	A	4532	ARG	1	0.781	0.914	24.100	-10.441	-10.441	0.000	0.000	0.000	0.000
164	A	4533	ARG	1	0.792	0.891	22.718	-12.614	-12.614	0.000	0.000	0.000	0.000
165	A	4534	LEU	0	0.015	0.012	26.863	-0.124	-0.124	0.000	0.000	0.000	0.000
166	A	4535	LEU	0	-0.015	-0.005	28.361	-0.149	-0.149	0.000	0.000	0.000	0.000
167	A	4536	SER	0	-0.050	-0.034	31.881	-0.363	-0.363	0.000	0.000	0.000	0.000
168	A	4537	LEU	0	0.038	0.016	34.007	0.182	0.182	0.000	0.000	0.000	0.000
169	A	4538	VAL	0	-0.036	-0.007	36.907	-0.225	-0.225	0.000	0.000	0.000	0.000
170	A	4539	ARG	1	0.866	0.927	39.492	-6.987	-6.987	0.000	0.000	0.000	0.000
171	A	4540	GLN	0	-0.067	-0.052	41.969	-0.256	-0.256	0.000	0.000	0.000	0.000
172	A	4541	GLY	0	0.035	0.018	44.237	0.018	0.018	0.000	0.000	0.000	0.000
173	A	4542	ASP	-1	-0.847	-0.910	43.535	7.113	7.113	0.000	0.000	0.000	0.000
174	A	4543	GLN	0	0.064	0.024	40.149	0.335	0.335	0.000	0.000	0.000	0.000
175	A	4544	ALA	0	-0.011	-0.011	37.402	-0.145	-0.145	0.000	0.000	0.000	0.000
176	A	4545	LEU	0	-0.029	0.001	34.428	0.136	0.136	0.000	0.000	0.000	0.000
177	A	4546	ALA	0	0.010	0.003	31.953	-0.108	-0.108	0.000	0.000	0.000	0.000
178	A	4547	ARG	1	0.880	0.945	30.936	-8.702	-8.702	0.000	0.000	0.000	0.000
179	A	4548	ILE	0	0.006	0.012	25.363	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	4549	ALA	0	0.065	0.026	24.669	0.072	0.072	0.000	0.000	0.000	0.000
181	A	4550	LEU	0	-0.020	0.003	17.993	-0.146	-0.146	0.000	0.000	0.000	0.000
182	A	4551	GLN	0	-0.014	-0.006	21.702	-0.292	-0.292	0.000	0.000	0.000	0.000
183	A	4552	ASP	-1	-0.847	-0.931	17.374	17.118	17.118	0.000	0.000	0.000	0.000
184	A	4553	PRO	0	-0.003	-0.017	18.649	0.758	0.758	0.000	0.000	0.000	0.000
185	A	4554	ALA	0	0.022	0.020	15.823	0.432	0.432	0.000	0.000	0.000	0.000
186	A	4555	LEU	0	-0.012	-0.009	13.456	1.456	1.456	0.000	0.000	0.000	0.000
187	A	4556	ASN	0	-0.024	-0.025	14.065	0.555	0.555	0.000	0.000	0.000	0.000
188	A	4557	SER	0	-0.047	-0.018	11.300	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	4558	GLY	0	0.020	0.011	9.641	1.480	1.480	0.000	0.000	0.000	0.000
190	A	4559	PHE	0	-0.071	-0.045	10.500	0.260	0.260	0.000	0.000	0.000	0.000
191	A	4560	ALA	0	0.068	0.056	13.481	-0.543	-0.543	0.000	0.000	0.000	0.000
192	A	4561	LEU	0	0.023	-0.007	16.309	-0.949	-0.949	0.000	0.000	0.000	0.000
193	A	4562	HIS	0	0.042	0.039	15.383	-0.291	-0.291	0.000	0.000	0.000	0.000
194	A	4563	PRO	0	0.027	0.008	15.837	-0.936	-0.936	0.000	0.000	0.000	0.000
195	A	4564	ALA	0	0.052	0.020	18.675	-0.798	-0.798	0.000	0.000	0.000	0.000
196	A	4565	LEU	0	-0.036	-0.005	20.419	-0.717	-0.717	0.000	0.000	0.000	0.000
197	A	4566	LEU	0	0.005	0.003	21.330	-0.636	-0.636	0.000	0.000	0.000	0.000
198	A	4567	ASP	-1	-0.772	-0.902	22.645	11.736	11.736	0.000	0.000	0.000	0.000
199	A	4568	ALA	0	0.001	0.004	24.510	-0.562	-0.562	0.000	0.000	0.000	0.000
200	A	4569	ALA	0	-0.012	-0.017	26.073	-0.519	-0.519	0.000	0.000	0.000	0.000
201	A	4570	MET	0	-0.043	-0.018	25.487	-0.427	-0.427	0.000	0.000	0.000	0.000
202	A	4571	GLN	0	-0.003	-0.002	26.467	-0.669	-0.669	0.000	0.000	0.000	0.000
203	A	4572	GLY	0	0.027	0.013	30.594	-0.343	-0.343	0.000	0.000	0.000	0.000
204	A	4573	VAL	0	-0.011	-0.006	32.753	-0.329	-0.329	0.000	0.000	0.000	0.000
205	A	4574	MET	0	-0.006	0.018	34.712	-0.422	-0.422	0.000	0.000	0.000	0.000
206	A	4575	ALA	0	0.005	-0.005	36.531	-0.268	-0.268	0.000	0.000	0.000	0.000
207	A	4576	LEU	0	-0.095	-0.056	38.248	-0.264	-0.264	0.000	0.000	0.000	0.000
208	A	4577	LEU	0	-0.005	0.000	37.710	-0.171	-0.171	0.000	0.000	0.000	0.000
209	A	4578	LEU	0	-0.021	-0.001	39.907	-0.132	-0.132	0.000	0.000	0.000	0.000
210	A	4579	ASP	-1	-0.881	-0.927	42.432	6.779	6.779	0.000	0.000	0.000	0.000
211	A	4580	GLU	-1	-0.845	-0.877	44.067	6.939	6.939	0.000	0.000	0.000	0.000
212	A	4581	LEU	0	-0.026	-0.005	39.607	-0.086	-0.086	0.000	0.000	0.000	0.000
213	A	4582	GLU	-1	-0.820	-0.913	44.173	6.526	6.526	0.000	0.000	0.000	0.000
214	A	4583	GLU	-1	-0.865	-0.927	44.114	6.936	6.936	0.000	0.000	0.000	0.000
215	A	4584	ARG	1	0.771	0.871	42.790	-6.583	-6.583	0.000	0.000	0.000	0.000
216	A	4585	PRO	0	-0.045	-0.001	40.070	-0.113	-0.113	0.000	0.000	0.000	0.000
217	A	4586	ALA	0	0.033	0.003	40.892	0.112	0.112	0.000	0.000	0.000	0.000
218	A	4587	LEU	0	0.012	0.005	33.129	0.069	0.069	0.000	0.000	0.000	0.000
219	A	4588	LEU	0	-0.043	-0.023	35.710	-0.096	-0.096	0.000	0.000	0.000	0.000
220	A	4589	LEU	0	0.023	0.002	29.601	0.282	0.282	0.000	0.000	0.000	0.000
221	A	4590	PRO	0	-0.020	-0.008	28.155	-0.250	-0.250	0.000	0.000	0.000	0.000
222	A	4591	ALA	0	0.032	0.022	30.197	0.198	0.198	0.000	0.000	0.000	0.000
223	A	4592	GLY	0	-0.009	-0.013	30.988	0.093	0.093	0.000	0.000	0.000	0.000
224	A	4593	LEU	0	-0.035	-0.013	26.674	0.006	0.006	0.000	0.000	0.000	0.000
225	A	4594	GLY	0	0.011	0.024	30.521	0.074	0.074	0.000	0.000	0.000	0.000
226	A	4595	GLN	0	-0.009	-0.019	29.485	-0.066	-0.066	0.000	0.000	0.000	0.000
227	A	4596	CYS	0	-0.035	-0.002	24.623	0.117	0.117	0.000	0.000	0.000	0.000
228	A	4597	VAL	0	0.003	0.003	25.679	0.209	0.209	0.000	0.000	0.000	0.000
229	A	4598	LEU	0	-0.008	-0.007	18.983	-0.061	-0.061	0.000	0.000	0.000	0.000
230	A	4599	LEU	0	-0.032	-0.029	23.569	0.015	0.015	0.000	0.000	0.000	0.000
231	A	4600	ALA	0	-0.001	-0.003	22.521	-0.032	-0.032	0.000	0.000	0.000	0.000
232	A	4601	ASP	-1	-0.893	-0.942	17.634	15.718	15.718	0.000	0.000	0.000	0.000
233	A	4602	CYS	0	-0.060	-0.020	19.707	-0.815	-0.815	0.000	0.000	0.000	0.000
234	A	4603	PRO	0	-0.001	-0.008	19.892	0.717	0.717	0.000	0.000	0.000	0.000
235	A	4604	ALA	0	0.013	0.004	20.113	0.060	0.060	0.000	0.000	0.000	0.000
236	A	4605	SER	0	-0.066	-0.043	21.556	-0.114	-0.114	0.000	0.000	0.000	0.000
237	A	4606	LEU	0	0.016	0.001	23.150	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	4607	GLN	0	-0.008	-0.005	27.143	-0.535	-0.535	0.000	0.000	0.000	0.000
239	A	4608	VAL	0	0.021	0.008	28.526	0.177	0.177	0.000	0.000	0.000	0.000
240	A	4609	GLN	0	0.008	0.019	31.234	-0.133	-0.133	0.000	0.000	0.000	0.000
241	A	4610	ILE	0	-0.009	-0.005	32.425	0.140	0.140	0.000	0.000	0.000	0.000
242	A	4611	ARG	1	0.847	0.911	35.567	-7.458	-7.458	0.000	0.000	0.000	0.000
243	A	4612	ARG	1	0.813	0.871	37.990	-7.181	-7.181	0.000	0.000	0.000	0.000
244	A	4613	ALA	0	-0.005	0.004	39.035	-0.143	-0.143	0.000	0.000	0.000	0.000
245	A	4614	PRO	0	-0.036	-0.034	40.869	-0.032	-0.032	0.000	0.000	0.000	0.000
246	A	4615	SER	0	0.026	0.016	40.920	0.222	0.222	0.000	0.000	0.000	0.000
247	A	4616	THR	0	-0.025	0.000	42.604	-0.191	-0.191	0.000	0.000	0.000	0.000
248	A	4617	ALA	0	-0.016	0.006	43.087	0.128	0.128	0.000	0.000	0.000	0.000
249	A	4618	PRO	0	-0.063	-0.036	42.111	-0.064	-0.064	0.000	0.000	0.000	0.000
250	A	4619	ASP	-1	-0.806	-0.915	38.953	7.897	7.897	0.000	0.000	0.000	0.000
251	A	4620	TYR	0	-0.032	-0.018	38.081	-0.170	-0.170	0.000	0.000	0.000	0.000
252	A	4621	CYS	0	-0.030	0.013	36.760	0.335	0.335	0.000	0.000	0.000	0.000
253	A	4622	PHE	0	0.044	0.009	34.559	-0.221	-0.221	0.000	0.000	0.000	0.000
254	A	4623	ASP	-1	-0.795	-0.871	34.114	8.505	8.505	0.000	0.000	0.000	0.000
255	A	4624	LEU	0	-0.034	-0.032	29.960	-0.093	-0.093	0.000	0.000	0.000	0.000
256	A	4625	ALA	0	0.009	0.015	30.396	0.101	0.101	0.000	0.000	0.000	0.000
257	A	4626	LEU	0	-0.012	-0.007	24.778	-0.100	-0.100	0.000	0.000	0.000	0.000
258	A	4627	PHE	0	0.005	-0.018	28.325	0.022	0.022	0.000	0.000	0.000	0.000
259	A	4628	ASP	-1	-0.726	-0.860	26.525	10.655	10.655	0.000	0.000	0.000	0.000
260	A	4629	ASP	-1	-0.876	-0.934	28.011	10.411	10.411	0.000	0.000	0.000	0.000
261	A	4630	GLN	0	-0.098	-0.055	29.345	-0.130	-0.130	0.000	0.000	0.000	0.000
262	A	4631	GLY	0	-0.028	-0.003	31.478	-0.327	-0.327	0.000	0.000	0.000	0.000
263	A	4632	GLN	0	-0.034	-0.013	28.832	-0.235	-0.235	0.000	0.000	0.000	0.000
264	A	4633	CYS	0	-0.049	-0.001	29.209	0.277	0.277	0.000	0.000	0.000	0.000
265	A	4634	CYS	0	-0.015	-0.013	24.133	0.168	0.168	0.000	0.000	0.000	0.000
266	A	4635	ALA	0	0.043	0.004	24.102	0.392	0.392	0.000	0.000	0.000	0.000
267	A	4636	ILE	0	-0.022	0.005	26.206	-0.342	-0.342	0.000	0.000	0.000	0.000
268	A	4637	LEU	0	-0.018	-0.011	25.726	0.329	0.329	0.000	0.000	0.000	0.000
269	A	4638	ASN	0	-0.003	-0.001	29.694	-0.294	-0.294	0.000	0.000	0.000	0.000
270	A	4639	GLN	0	-0.037	-0.066	32.625	0.024	0.024	0.000	0.000	0.000	0.000
271	A	4640	LEU	0	0.002	0.006	29.194	0.183	0.183	0.000	0.000	0.000	0.000
272	A	4641	SER	0	0.005	-0.003	32.634	-0.254	-0.254	0.000	0.000	0.000	0.000
273	A	4642	PHE	0	0.022	-0.013	31.364	0.328	0.328	0.000	0.000	0.000	0.000
274	A	4643	GLN	0	-0.028	-0.025	34.971	-0.108	-0.108	0.000	0.000	0.000	0.000
275	A	4644	PRO	0	-0.035	-0.012	35.959	0.239	0.239	0.000	0.000	0.000	0.000

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