FMO DATABASE

FMODB ID: ZV78N

Calculation Name: 5CTR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CTR

Chain ID: A

ChEMBL ID:

UniProt ID: Q15020

Base Structure: X-ray

Registration Date: 2023-09-22

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	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4341552.715645
FMO2-HF: Nuclear repulsion	4212367.541232
FMO2-HF: Total energy	-129185.174413
FMO2-MP2: Total energy	-129558.026258

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:279:GLU)

Summations of interaction energy for fragment #1(A:279: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.
-86.523	-86.767	15.373	-7.96	-7.169	0.091

Interaction energy analysis for fragmet #1(A:279:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.798 / q_NPA : -0.889

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	281	VAL	0	0.028	-0.002	3.527	-1.039	1.865	0.018	-1.299	-1.624	0.007
4	A	282	ILE	0	0.038	0.024	4.598	0.308	0.565	-0.001	-0.016	-0.241	0.000
5	A	283	GLN	0	0.015	0.018	4.208	-6.099	-5.962	-0.001	-0.011	-0.124	0.000
6	A	284	ASN	0	-0.049	-0.030	1.709	-39.853	-43.490	15.357	-6.603	-5.117	0.084
7	A	285	TYR	0	0.067	0.030	4.609	-6.649	-6.554	0.000	-0.031	-0.063	0.000
8	A	286	ASN	0	0.039	0.006	7.968	-3.683	-3.683	0.000	0.000	0.000	0.000
9	A	287	LYS	1	0.874	0.934	7.188	-34.850	-34.850	0.000	0.000	0.000	0.000
10	A	288	ALA	0	0.020	0.014	8.251	-2.743	-2.743	0.000	0.000	0.000	0.000
11	A	289	LEU	0	0.020	0.006	9.874	-2.785	-2.785	0.000	0.000	0.000	0.000
12	A	290	GLN	0	-0.057	-0.032	12.366	-2.258	-2.258	0.000	0.000	0.000	0.000
13	A	291	GLN	0	0.010	0.006	10.457	-3.443	-3.443	0.000	0.000	0.000	0.000
14	A	292	LEU	0	0.002	0.005	13.796	-1.459	-1.459	0.000	0.000	0.000	0.000
15	A	293	GLU	-1	-0.860	-0.912	15.943	14.897	14.897	0.000	0.000	0.000	0.000
16	A	294	LYS	1	0.864	0.926	14.878	-21.632	-21.632	0.000	0.000	0.000	0.000
17	A	295	TYR	0	-0.018	-0.056	15.403	-0.203	-0.203	0.000	0.000	0.000	0.000
18	A	296	LYS	1	0.857	0.935	19.923	-15.508	-15.508	0.000	0.000	0.000	0.000
19	A	297	PRO	0	0.025	0.011	21.780	-0.500	-0.500	0.000	0.000	0.000	0.000
20	A	298	TYR	0	0.003	0.001	22.816	-0.721	-0.721	0.000	0.000	0.000	0.000
21	A	299	GLU	-1	-0.751	-0.824	21.106	14.319	14.319	0.000	0.000	0.000	0.000
22	A	300	GLU	-1	-0.905	-0.935	24.441	10.591	10.591	0.000	0.000	0.000	0.000
23	A	301	ALA	0	-0.008	-0.010	27.327	-0.432	-0.432	0.000	0.000	0.000	0.000
24	A	302	LEU	0	-0.029	-0.016	25.286	-0.363	-0.363	0.000	0.000	0.000	0.000
25	A	303	LEU	0	-0.052	-0.021	27.772	-0.270	-0.270	0.000	0.000	0.000	0.000
26	A	304	GLN	0	-0.082	-0.051	30.143	-0.502	-0.502	0.000	0.000	0.000	0.000
27	A	305	ALA	0	-0.023	0.009	33.175	-0.323	-0.323	0.000	0.000	0.000	0.000
28	A	306	GLU	-1	-0.938	-0.971	34.902	7.995	7.995	0.000	0.000	0.000	0.000
29	A	307	ALA	0	0.001	-0.007	35.554	0.240	0.240	0.000	0.000	0.000	0.000
30	A	308	PRO	0	0.040	0.008	35.162	0.228	0.228	0.000	0.000	0.000	0.000
31	A	309	ARG	1	0.820	0.906	30.595	-9.707	-9.707	0.000	0.000	0.000	0.000
32	A	310	LEU	0	0.033	0.026	32.168	0.339	0.339	0.000	0.000	0.000	0.000
33	A	311	ALA	0	0.028	0.017	32.985	0.232	0.232	0.000	0.000	0.000	0.000
34	A	312	GLU	-1	-0.853	-0.937	30.387	9.817	9.817	0.000	0.000	0.000	0.000
35	A	313	TYR	0	-0.015	-0.021	26.351	0.676	0.676	0.000	0.000	0.000	0.000
36	A	314	GLN	0	-0.038	-0.021	28.240	0.348	0.348	0.000	0.000	0.000	0.000
37	A	315	ALA	0	0.039	0.023	29.260	0.281	0.281	0.000	0.000	0.000	0.000
38	A	316	TYR	0	-0.071	-0.062	20.705	0.746	0.746	0.000	0.000	0.000	0.000
39	A	317	ILE	0	-0.013	-0.012	24.348	0.644	0.644	0.000	0.000	0.000	0.000
40	A	318	ASP	-1	-0.800	-0.871	25.254	11.385	11.385	0.000	0.000	0.000	0.000
41	A	319	PHE	0	-0.060	-0.019	20.722	0.377	0.377	0.000	0.000	0.000	0.000
42	A	320	GLU	-1	-0.696	-0.818	18.884	18.378	18.378	0.000	0.000	0.000	0.000
43	A	321	MET	0	-0.040	-0.023	21.122	0.346	0.346	0.000	0.000	0.000	0.000
44	A	322	LYS	1	0.909	0.970	23.285	-12.926	-12.926	0.000	0.000	0.000	0.000
45	A	323	ILE	0	-0.075	-0.027	17.049	0.414	0.414	0.000	0.000	0.000	0.000
46	A	324	GLY	0	-0.003	0.000	18.206	0.735	0.735	0.000	0.000	0.000	0.000
47	A	325	ASP	-1	-0.855	-0.935	14.016	23.316	23.316	0.000	0.000	0.000	0.000
48	A	326	PRO	0	0.017	0.004	15.362	-0.833	-0.833	0.000	0.000	0.000	0.000
49	A	327	ALA	0	0.013	0.010	14.732	-0.919	-0.919	0.000	0.000	0.000	0.000
50	A	328	ARG	1	0.830	0.895	14.388	-20.186	-20.186	0.000	0.000	0.000	0.000
51	A	329	ILE	0	-0.006	0.012	17.644	-1.112	-1.112	0.000	0.000	0.000	0.000
52	A	330	GLN	0	-0.024	-0.013	20.256	-0.314	-0.314	0.000	0.000	0.000	0.000
53	A	331	LEU	0	-0.014	0.004	17.595	-0.720	-0.720	0.000	0.000	0.000	0.000
54	A	332	ILE	0	0.011	0.004	20.935	-0.669	-0.669	0.000	0.000	0.000	0.000
55	A	333	PHE	0	0.030	-0.003	23.101	-0.780	-0.780	0.000	0.000	0.000	0.000
56	A	334	GLU	-1	-0.778	-0.835	24.117	11.720	11.720	0.000	0.000	0.000	0.000
57	A	335	ARG	1	0.783	0.850	21.416	-14.587	-14.587	0.000	0.000	0.000	0.000
58	A	336	ALA	0	0.026	0.029	26.074	-0.436	-0.436	0.000	0.000	0.000	0.000
59	A	337	LEU	0	-0.022	-0.030	28.738	-0.471	-0.471	0.000	0.000	0.000	0.000
60	A	338	VAL	0	-0.066	-0.027	28.075	-0.336	-0.336	0.000	0.000	0.000	0.000
61	A	339	GLU	-1	-0.858	-0.881	30.894	9.357	9.357	0.000	0.000	0.000	0.000
62	A	340	ASN	0	-0.059	-0.045	32.290	-0.596	-0.596	0.000	0.000	0.000	0.000
63	A	341	CYS	0	0.004	0.010	34.415	-0.118	-0.118	0.000	0.000	0.000	0.000
64	A	342	LEU	0	0.038	0.012	35.310	-0.091	-0.091	0.000	0.000	0.000	0.000
65	A	343	VAL	0	0.037	0.027	35.861	-0.229	-0.229	0.000	0.000	0.000	0.000
66	A	344	PRO	0	0.035	0.007	36.308	0.307	0.307	0.000	0.000	0.000	0.000
67	A	345	ASP	-1	-0.876	-0.944	36.692	8.674	8.674	0.000	0.000	0.000	0.000
68	A	346	LEU	0	-0.032	-0.005	30.058	0.301	0.301	0.000	0.000	0.000	0.000
69	A	347	TRP	0	0.025	-0.004	31.371	0.612	0.612	0.000	0.000	0.000	0.000
70	A	348	ILE	0	-0.025	-0.010	32.774	0.259	0.259	0.000	0.000	0.000	0.000
71	A	349	ARG	1	0.729	0.824	29.091	-10.682	-10.682	0.000	0.000	0.000	0.000
72	A	350	TYR	0	-0.013	-0.031	24.776	0.498	0.498	0.000	0.000	0.000	0.000
73	A	351	SER	0	0.059	-0.008	28.367	0.489	0.489	0.000	0.000	0.000	0.000
74	A	352	GLN	0	0.009	0.013	30.243	-0.146	-0.146	0.000	0.000	0.000	0.000
75	A	353	TYR	0	0.024	0.011	21.097	0.057	0.057	0.000	0.000	0.000	0.000
76	A	354	LEU	0	-0.001	0.000	24.313	0.393	0.393	0.000	0.000	0.000	0.000
77	A	355	ASP	-1	-0.760	-0.855	26.573	10.469	10.469	0.000	0.000	0.000	0.000
78	A	356	ARG	1	0.858	0.934	28.438	-10.136	-10.136	0.000	0.000	0.000	0.000
79	A	357	GLN	0	-0.010	0.009	22.979	-0.147	-0.147	0.000	0.000	0.000	0.000
80	A	358	LEU	0	0.027	0.013	20.540	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	359	LYS	1	0.812	0.904	23.098	-12.277	-12.277	0.000	0.000	0.000	0.000
82	A	360	VAL	0	0.033	0.015	21.658	-0.324	-0.324	0.000	0.000	0.000	0.000
83	A	361	LYS	1	0.934	0.968	25.049	-10.324	-10.324	0.000	0.000	0.000	0.000
84	A	362	ASP	-1	-0.874	-0.939	26.601	11.455	11.455	0.000	0.000	0.000	0.000
85	A	363	LEU	0	-0.023	-0.007	22.714	-0.225	-0.225	0.000	0.000	0.000	0.000
86	A	364	VAL	0	0.015	-0.004	26.708	-0.251	-0.251	0.000	0.000	0.000	0.000
87	A	365	LEU	0	-0.008	0.003	29.018	-0.378	-0.378	0.000	0.000	0.000	0.000
88	A	366	SER	0	-0.020	0.005	28.991	-0.442	-0.442	0.000	0.000	0.000	0.000
89	A	367	VAL	0	-0.003	-0.005	27.641	-0.257	-0.257	0.000	0.000	0.000	0.000
90	A	368	HIS	0	0.007	0.002	30.826	-0.411	-0.411	0.000	0.000	0.000	0.000
91	A	369	ASN	0	-0.020	-0.003	34.101	-0.257	-0.257	0.000	0.000	0.000	0.000
92	A	370	ARG	1	0.824	0.865	27.766	-11.550	-11.550	0.000	0.000	0.000	0.000
93	A	371	ALA	0	0.061	0.044	34.517	-0.203	-0.203	0.000	0.000	0.000	0.000
94	A	372	ILE	0	-0.034	-0.005	36.042	-0.218	-0.218	0.000	0.000	0.000	0.000
95	A	373	ARG	1	0.866	0.924	35.114	-9.326	-9.326	0.000	0.000	0.000	0.000
96	A	374	ASN	0	-0.059	-0.032	35.756	-0.088	-0.088	0.000	0.000	0.000	0.000
97	A	375	CYS	0	-0.042	0.000	38.797	-0.039	-0.039	0.000	0.000	0.000	0.000
98	A	376	PRO	0	0.044	0.026	40.893	-0.067	-0.067	0.000	0.000	0.000	0.000
99	A	377	TRP	0	0.064	0.036	41.896	-0.081	-0.081	0.000	0.000	0.000	0.000
100	A	378	THR	0	-0.001	-0.013	41.676	-0.099	-0.099	0.000	0.000	0.000	0.000
101	A	379	VAL	0	0.017	0.025	42.617	0.203	0.203	0.000	0.000	0.000	0.000
102	A	380	ALA	0	0.021	0.016	40.867	0.137	0.137	0.000	0.000	0.000	0.000
103	A	381	LEU	0	-0.058	-0.024	36.641	0.289	0.289	0.000	0.000	0.000	0.000
104	A	382	TRP	0	0.018	-0.012	38.881	0.217	0.217	0.000	0.000	0.000	0.000
105	A	383	SER	0	-0.025	-0.031	41.240	0.142	0.142	0.000	0.000	0.000	0.000
106	A	384	ARG	1	0.883	0.937	35.502	-8.794	-8.794	0.000	0.000	0.000	0.000
107	A	385	TYR	0	0.056	0.028	35.823	0.254	0.254	0.000	0.000	0.000	0.000
108	A	386	LEU	0	0.013	0.009	37.665	0.117	0.117	0.000	0.000	0.000	0.000
109	A	387	LEU	0	0.031	0.016	36.817	0.091	0.091	0.000	0.000	0.000	0.000
110	A	388	ALA	0	-0.034	-0.017	33.647	0.167	0.167	0.000	0.000	0.000	0.000
111	A	389	MET	0	-0.052	-0.032	34.797	0.182	0.182	0.000	0.000	0.000	0.000
112	A	390	GLU	-1	-0.816	-0.889	36.842	7.985	7.985	0.000	0.000	0.000	0.000
113	A	391	ARG	1	0.775	0.867	32.278	-9.610	-9.610	0.000	0.000	0.000	0.000
114	A	392	HIS	0	0.000	0.011	29.025	0.218	0.218	0.000	0.000	0.000	0.000
115	A	393	GLY	0	-0.028	-0.006	33.912	0.113	0.113	0.000	0.000	0.000	0.000
116	A	394	VAL	0	-0.062	-0.026	35.773	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	395	ASP	-1	-0.781	-0.900	38.054	7.298	7.298	0.000	0.000	0.000	0.000
118	A	396	HIS	0	0.007	-0.004	41.543	-0.102	-0.102	0.000	0.000	0.000	0.000
119	A	397	GLN	0	-0.012	-0.015	44.694	-0.193	-0.193	0.000	0.000	0.000	0.000
120	A	398	VAL	0	0.004	0.001	39.791	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	399	ILE	0	0.021	0.018	40.040	0.032	0.032	0.000	0.000	0.000	0.000
122	A	400	SER	0	0.040	0.026	43.101	-0.048	-0.048	0.000	0.000	0.000	0.000
123	A	401	VAL	0	-0.035	-0.012	44.875	-0.101	-0.101	0.000	0.000	0.000	0.000
124	A	402	THR	0	-0.030	-0.029	41.084	0.012	0.012	0.000	0.000	0.000	0.000
125	A	403	PHE	0	0.020	0.002	44.334	0.029	0.029	0.000	0.000	0.000	0.000
126	A	404	GLU	-1	-0.769	-0.848	46.429	6.215	6.215	0.000	0.000	0.000	0.000
127	A	405	LYS	1	0.861	0.937	45.460	-6.959	-6.959	0.000	0.000	0.000	0.000
128	A	406	ALA	0	0.029	0.016	45.241	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	407	LEU	0	-0.027	-0.005	47.006	-0.059	-0.059	0.000	0.000	0.000	0.000
130	A	408	ASN	0	-0.074	-0.045	49.931	-0.224	-0.224	0.000	0.000	0.000	0.000
131	A	409	ALA	0	-0.013	0.019	46.823	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	410	GLY	0	0.008	0.009	48.599	-0.136	-0.136	0.000	0.000	0.000	0.000
133	A	411	PHE	0	-0.070	-0.039	45.767	0.115	0.115	0.000	0.000	0.000	0.000
134	A	412	ILE	0	-0.010	-0.011	48.772	-0.127	-0.127	0.000	0.000	0.000	0.000
135	A	413	GLN	0	-0.066	-0.043	50.164	-0.195	-0.195	0.000	0.000	0.000	0.000
136	A	414	ALA	0	0.076	0.038	53.562	0.066	0.066	0.000	0.000	0.000	0.000
137	A	415	THR	0	0.023	-0.002	51.620	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	416	ASP	-1	-0.799	-0.883	49.547	6.728	6.728	0.000	0.000	0.000	0.000
139	A	417	TYR	0	0.040	-0.010	49.771	0.094	0.094	0.000	0.000	0.000	0.000
140	A	418	VAL	0	0.000	0.001	52.273	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	419	GLU	-1	-0.864	-0.913	44.454	7.460	7.460	0.000	0.000	0.000	0.000
142	A	420	ILE	0	0.003	-0.002	45.356	0.116	0.116	0.000	0.000	0.000	0.000
143	A	421	TRP	0	0.045	0.021	47.971	0.109	0.109	0.000	0.000	0.000	0.000
144	A	422	GLN	0	-0.020	-0.004	48.481	-0.090	-0.090	0.000	0.000	0.000	0.000
145	A	423	ALA	0	-0.023	-0.016	44.319	0.054	0.054	0.000	0.000	0.000	0.000
146	A	424	TYR	0	-0.018	-0.016	45.919	0.055	0.055	0.000	0.000	0.000	0.000
147	A	425	LEU	0	0.028	0.012	47.414	0.001	0.001	0.000	0.000	0.000	0.000
148	A	426	ASP	-1	-0.795	-0.851	46.010	7.009	7.009	0.000	0.000	0.000	0.000
149	A	427	TYR	0	0.009	0.015	42.606	0.005	0.005	0.000	0.000	0.000	0.000
150	A	428	LEU	0	-0.015	-0.018	45.508	0.020	0.020	0.000	0.000	0.000	0.000
151	A	429	ARG	1	0.842	0.897	46.170	-6.894	-6.894	0.000	0.000	0.000	0.000
152	A	430	ARG	1	0.722	0.826	42.198	-7.592	-7.592	0.000	0.000	0.000	0.000
153	A	431	ARG	1	0.814	0.905	45.381	-6.661	-6.661	0.000	0.000	0.000	0.000
154	A	432	VAL	0	-0.024	0.001	47.174	-0.066	-0.066	0.000	0.000	0.000	0.000
155	A	433	ASP	-1	-0.810	-0.868	50.110	6.438	6.438	0.000	0.000	0.000	0.000
156	A	434	PHE	0	0.036	-0.009	50.820	-0.114	-0.114	0.000	0.000	0.000	0.000
157	A	435	LYS	1	0.785	0.881	49.842	-6.543	-6.543	0.000	0.000	0.000	0.000
158	A	436	GLN	0	-0.049	-0.039	52.696	-0.136	-0.136	0.000	0.000	0.000	0.000
159	A	437	ASP	-1	-0.878	-0.931	56.896	5.392	5.392	0.000	0.000	0.000	0.000
160	A	438	SER	0	-0.062	-0.045	59.209	-0.094	-0.094	0.000	0.000	0.000	0.000
161	A	439	SER	0	-0.003	0.017	54.020	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	440	LYS	1	0.851	0.895	52.023	-6.267	-6.267	0.000	0.000	0.000	0.000
163	A	441	GLU	-1	-0.839	-0.923	50.036	6.254	6.254	0.000	0.000	0.000	0.000
164	A	442	LEU	0	0.001	0.005	53.135	0.059	0.059	0.000	0.000	0.000	0.000
165	A	443	GLU	-1	-0.811	-0.903	55.445	5.430	5.430	0.000	0.000	0.000	0.000
166	A	444	GLU	-1	-0.808	-0.867	51.756	6.329	6.329	0.000	0.000	0.000	0.000
167	A	445	LEU	0	-0.011	0.002	51.760	0.012	0.012	0.000	0.000	0.000	0.000
168	A	446	ARG	1	0.799	0.865	54.351	-5.484	-5.484	0.000	0.000	0.000	0.000
169	A	447	ALA	0	-0.001	0.012	57.313	-0.074	-0.074	0.000	0.000	0.000	0.000
170	A	448	ALA	0	-0.009	-0.003	53.416	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	449	PHE	0	0.027	-0.011	54.004	0.025	0.025	0.000	0.000	0.000	0.000
172	A	450	THR	0	-0.050	-0.028	57.050	-0.079	-0.079	0.000	0.000	0.000	0.000
173	A	451	ARG	1	0.838	0.879	53.050	-6.059	-6.059	0.000	0.000	0.000	0.000
174	A	452	ALA	0	-0.011	-0.005	55.194	0.003	0.003	0.000	0.000	0.000	0.000
175	A	453	LEU	0	-0.035	-0.034	56.877	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	454	GLU	-1	-0.917	-0.951	60.200	5.278	5.278	0.000	0.000	0.000	0.000
177	A	455	TYR	0	0.036	0.021	54.310	0.003	0.003	0.000	0.000	0.000	0.000
178	A	456	LEU	0	-0.053	-0.052	55.363	0.014	0.014	0.000	0.000	0.000	0.000
179	A	457	LYS	1	0.880	0.953	59.204	-4.903	-4.903	0.000	0.000	0.000	0.000
180	A	458	GLN	0	-0.044	-0.013	61.637	-0.171	-0.171	0.000	0.000	0.000	0.000
181	A	459	GLU	-1	-0.816	-0.919	58.427	5.560	5.560	0.000	0.000	0.000	0.000
182	A	460	VAL	0	-0.088	-0.040	56.412	0.070	0.070	0.000	0.000	0.000	0.000
183	A	461	GLU	-1	-0.870	-0.947	59.065	5.049	5.049	0.000	0.000	0.000	0.000
184	A	462	GLU	-1	-0.960	-0.977	62.589	5.004	5.004	0.000	0.000	0.000	0.000
185	A	463	ARG	1	0.839	0.931	53.640	-6.019	-6.019	0.000	0.000	0.000	0.000
186	A	464	PHE	0	-0.044	-0.024	54.844	0.063	0.063	0.000	0.000	0.000	0.000
187	A	465	ASN	0	-0.067	-0.024	61.052	-0.112	-0.112	0.000	0.000	0.000	0.000
188	A	466	GLU	-1	-0.924	-0.957	59.156	5.473	5.473	0.000	0.000	0.000	0.000
189	A	467	SER	0	-0.010	-0.003	61.871	0.035	0.035	0.000	0.000	0.000	0.000
190	A	468	GLY	0	0.033	0.004	58.098	0.035	0.035	0.000	0.000	0.000	0.000
191	A	469	ASP	-1	-0.799	-0.893	57.140	5.858	5.858	0.000	0.000	0.000	0.000
192	A	470	PRO	0	0.034	0.040	58.539	-0.085	-0.085	0.000	0.000	0.000	0.000
193	A	471	SER	0	0.024	0.010	57.978	-0.074	-0.074	0.000	0.000	0.000	0.000
194	A	472	CYS	0	-0.045	-0.025	60.111	-0.040	-0.040	0.000	0.000	0.000	0.000
195	A	473	VAL	0	0.029	0.000	54.079	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	474	ILE	0	-0.014	-0.001	53.648	0.059	0.059	0.000	0.000	0.000	0.000
197	A	475	MET	0	-0.002	0.003	56.232	-0.036	-0.036	0.000	0.000	0.000	0.000
198	A	476	GLN	0	-0.013	-0.002	57.361	0.040	0.040	0.000	0.000	0.000	0.000
199	A	477	ASN	0	-0.011	0.008	52.513	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	478	TRP	0	0.005	-0.001	55.534	0.003	0.003	0.000	0.000	0.000	0.000
201	A	479	ALA	0	0.030	0.003	57.634	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	480	ARG	1	0.796	0.863	54.775	-5.929	-5.929	0.000	0.000	0.000	0.000
203	A	481	ILE	0	-0.008	0.001	52.645	0.023	0.023	0.000	0.000	0.000	0.000
204	A	482	GLU	-1	-0.735	-0.847	56.053	5.418	5.418	0.000	0.000	0.000	0.000
205	A	483	ALA	0	0.021	0.007	59.495	-0.062	-0.062	0.000	0.000	0.000	0.000
206	A	484	ARG	1	0.854	0.918	54.284	-5.887	-5.887	0.000	0.000	0.000	0.000
207	A	485	LEU	0	-0.087	-0.046	52.265	0.058	0.058	0.000	0.000	0.000	0.000
208	A	486	CYS	0	-0.022	0.007	56.289	0.047	0.047	0.000	0.000	0.000	0.000
209	A	487	ASN	0	-0.020	0.005	59.142	-0.082	-0.082	0.000	0.000	0.000	0.000
210	A	488	ASN	0	-0.007	-0.010	61.845	-0.193	-0.193	0.000	0.000	0.000	0.000
211	A	489	MET	0	0.055	0.016	63.938	0.050	0.050	0.000	0.000	0.000	0.000
212	A	490	GLN	0	-0.039	-0.017	65.479	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	491	LYS	1	0.920	0.988	62.996	-5.185	-5.185	0.000	0.000	0.000	0.000
214	A	492	ALA	0	0.023	0.004	62.712	0.025	0.025	0.000	0.000	0.000	0.000
215	A	493	ARG	1	0.765	0.855	64.170	-4.717	-4.717	0.000	0.000	0.000	0.000
216	A	494	GLU	-1	-0.889	-0.944	66.911	4.835	4.835	0.000	0.000	0.000	0.000
217	A	495	LEU	0	-0.016	0.001	61.416	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	496	TRP	0	0.040	0.003	60.437	0.014	0.014	0.000	0.000	0.000	0.000
219	A	497	ASP	-1	-0.918	-0.951	65.838	4.564	4.564	0.000	0.000	0.000	0.000
220	A	498	SER	0	0.018	0.013	65.690	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	499	ILE	0	-0.013	-0.015	61.717	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	500	MET	0	-0.039	-0.005	65.415	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	501	THR	0	-0.003	-0.017	68.326	-0.054	-0.054	0.000	0.000	0.000	0.000
224	A	502	ARG	1	0.842	0.928	64.673	-5.047	-5.047	0.000	0.000	0.000	0.000
225	A	503	GLY	0	0.034	0.024	67.793	0.019	0.019	0.000	0.000	0.000	0.000
226	A	504	ASN	0	-0.093	-0.067	63.877	0.025	0.025	0.000	0.000	0.000	0.000
227	A	505	ALA	0	0.035	0.007	66.758	0.015	0.015	0.000	0.000	0.000	0.000
228	A	506	LYS	1	0.902	0.971	67.385	-4.909	-4.909	0.000	0.000	0.000	0.000
229	A	507	TYR	0	0.021	0.017	64.864	-0.048	-0.048	0.000	0.000	0.000	0.000
230	A	508	ALA	0	0.031	0.006	66.260	0.014	0.014	0.000	0.000	0.000	0.000
231	A	509	ASN	0	0.019	-0.010	60.201	-0.062	-0.062	0.000	0.000	0.000	0.000
232	A	510	MET	0	0.001	0.017	61.101	0.076	0.076	0.000	0.000	0.000	0.000
233	A	511	TRP	0	0.011	-0.019	63.715	0.000	0.000	0.000	0.000	0.000	0.000
234	A	512	LEU	0	-0.018	-0.006	63.588	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	513	GLU	-1	-0.858	-0.903	57.929	5.715	5.715	0.000	0.000	0.000	0.000
236	A	514	TYR	0	-0.065	-0.051	61.679	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	515	TYR	0	0.013	-0.008	64.231	0.016	0.016	0.000	0.000	0.000	0.000
238	A	516	ASN	0	0.006	-0.001	60.426	-0.075	-0.075	0.000	0.000	0.000	0.000
239	A	517	LEU	0	-0.011	0.011	59.092	0.037	0.037	0.000	0.000	0.000	0.000
240	A	518	GLU	-1	-0.733	-0.852	61.943	4.822	4.822	0.000	0.000	0.000	0.000
241	A	519	ARG	1	0.885	0.929	62.225	-5.190	-5.190	0.000	0.000	0.000	0.000
242	A	520	ALA	0	-0.055	-0.015	60.371	0.021	0.021	0.000	0.000	0.000	0.000
243	A	521	HIS	0	0.015	0.011	58.991	0.136	0.136	0.000	0.000	0.000	0.000
244	A	522	GLY	0	0.042	0.033	63.704	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	523	ASP	-1	-0.808	-0.876	67.456	4.543	4.543	0.000	0.000	0.000	0.000
246	A	524	THR	0	0.080	0.013	70.464	0.004	0.004	0.000	0.000	0.000	0.000
247	A	525	GLN	0	0.043	0.030	72.291	0.000	0.000	0.000	0.000	0.000	0.000
248	A	526	HIS	0	-0.063	-0.063	71.115	-0.071	-0.071	0.000	0.000	0.000	0.000
249	A	527	CYS	0	0.000	0.012	68.804	0.032	0.032	0.000	0.000	0.000	0.000
250	A	528	ARG	1	0.812	0.900	70.797	-4.249	-4.249	0.000	0.000	0.000	0.000
251	A	529	LYS	1	0.839	0.913	74.274	-4.382	-4.382	0.000	0.000	0.000	0.000
252	A	530	ALA	0	0.011	0.014	69.824	-0.025	-0.025	0.000	0.000	0.000	0.000
253	A	531	LEU	0	0.017	0.008	69.376	0.010	0.010	0.000	0.000	0.000	0.000
254	A	532	HIS	0	0.049	0.014	72.485	-0.032	-0.032	0.000	0.000	0.000	0.000
255	A	533	ARG	1	0.916	0.967	73.390	-4.410	-4.410	0.000	0.000	0.000	0.000
256	A	534	ALA	0	0.075	0.038	70.489	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	535	VAL	0	0.012	0.020	72.277	0.000	0.000	0.000	0.000	0.000	0.000
258	A	536	GLN	0	-0.010	-0.003	74.727	-0.044	-0.044	0.000	0.000	0.000	0.000
259	A	537	CYS	0	-0.081	-0.035	73.005	-0.060	-0.060	0.000	0.000	0.000	0.000
260	A	538	THR	0	-0.022	-0.012	69.583	0.045	0.045	0.000	0.000	0.000	0.000
261	A	539	SER	0	-0.077	-0.046	70.934	-0.103	-0.103	0.000	0.000	0.000	0.000
262	A	540	ASP	-1	-0.844	-0.899	66.289	4.908	4.908	0.000	0.000	0.000	0.000
263	A	541	TYR	0	0.009	-0.007	64.132	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	542	PRO	0	0.000	-0.007	69.332	0.022	0.022	0.000	0.000	0.000	0.000
265	A	543	GLU	-1	-0.806	-0.912	71.518	4.481	4.481	0.000	0.000	0.000	0.000
266	A	544	HIS	0	0.022	0.021	63.827	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	545	VAL	0	-0.018	-0.020	68.484	0.016	0.016	0.000	0.000	0.000	0.000
268	A	546	CYS	0	-0.062	-0.032	70.388	-0.059	-0.059	0.000	0.000	0.000	0.000
269	A	547	GLU	-1	-0.908	-0.947	68.850	4.711	4.711	0.000	0.000	0.000	0.000
270	A	548	VAL	0	-0.004	0.004	66.648	0.001	0.001	0.000	0.000	0.000	0.000
271	A	549	LEU	0	-0.005	0.001	69.685	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	550	LEU	0	0.013	0.004	72.861	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	551	THR	0	-0.074	-0.051	68.591	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	552	MET	0	-0.008	0.002	70.263	0.030	0.030	0.000	0.000	0.000	0.000
275	A	553	GLU	-1	-0.754	-0.870	71.675	4.312	4.312	0.000	0.000	0.000	0.000
276	A	554	ARG	1	0.895	0.955	73.324	-4.448	-4.448	0.000	0.000	0.000	0.000
277	A	555	THR	0	-0.070	-0.029	69.717	0.013	0.013	0.000	0.000	0.000	0.000
278	A	556	GLU	-1	-0.940	-0.948	70.282	4.685	4.685	0.000	0.000	0.000	0.000
279	A	557	GLY	0	-0.016	0.010	73.863	-0.027	-0.027	0.000	0.000	0.000	0.000
280	A	558	SER	0	-0.084	-0.064	77.245	-0.037	-0.037	0.000	0.000	0.000	0.000
281	A	559	LEU	0	0.009	-0.010	80.892	0.024	0.024	0.000	0.000	0.000	0.000
282	A	560	GLU	-1	-0.885	-0.940	83.207	3.760	3.760	0.000	0.000	0.000	0.000
283	A	561	ASP	-1	-0.843	-0.903	79.121	4.113	4.113	0.000	0.000	0.000	0.000
284	A	562	TRP	0	-0.007	-0.006	77.001	0.081	0.081	0.000	0.000	0.000	0.000
285	A	563	ASP	-1	-0.833	-0.925	80.293	3.902	3.902	0.000	0.000	0.000	0.000
286	A	564	ILE	0	-0.052	-0.021	81.723	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	565	ALA	0	-0.024	-0.015	77.724	0.014	0.014	0.000	0.000	0.000	0.000
288	A	566	VAL	0	0.017	0.023	79.713	0.033	0.033	0.000	0.000	0.000	0.000
289	A	567	GLN	0	0.013	0.024	81.356	-0.028	-0.028	0.000	0.000	0.000	0.000
290	A	568	LYS	1	0.854	0.924	79.896	-4.120	-4.120	0.000	0.000	0.000	0.000
291	A	569	THR	0	-0.035	-0.033	76.560	0.018	0.018	0.000	0.000	0.000	0.000
292	A	570	GLU	-1	-0.889	-0.939	79.209	3.903	3.903	0.000	0.000	0.000	0.000
293	A	571	THR	0	-0.064	-0.043	82.228	-0.022	-0.022	0.000	0.000	0.000	0.000
294	A	572	ARG	1	0.801	0.899	75.308	-4.317	-4.317	0.000	0.000	0.000	0.000
295	A	573	LEU	0	0.044	0.019	76.837	0.005	0.005	0.000	0.000	0.000	0.000
296	A	574	ALA	0	0.015	0.010	79.504	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	575	ARG	1	0.960	0.982	80.883	-4.024	-4.024	0.000	0.000	0.000	0.000
298	A	576	VAL	0	-0.029	-0.013	75.951	0.000	0.000	0.000	0.000	0.000	0.000
299	A	577	ASN	0	0.015	-0.004	79.239	0.028	0.028	0.000	0.000	0.000	0.000
300	A	578	GLU	-1	-0.799	-0.882	80.974	3.906	3.906	0.000	0.000	0.000	0.000
301	A	579	GLN	0	-0.058	-0.042	80.022	0.017	0.017	0.000	0.000	0.000	0.000
302	A	580	ARG	1	0.936	0.976	73.625	-4.370	-4.370	0.000	0.000	0.000	0.000
303	A	581	MET	0	0.003	-0.001	80.209	-0.017	-0.017	0.000	0.000	0.000	0.000
304	A	582	LYS	1	0.889	0.935	82.189	-4.016	-4.016	0.000	0.000	0.000	0.000
305	A	583	ALA	0	-0.042	-0.028	79.844	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	584	ALA	0	-0.027	-0.009	81.936	0.016	0.016	0.000	0.000	0.000	0.000
307	A	585	GLU	-1	-0.889	-0.926	83.442	3.681	3.681	0.000	0.000	0.000	0.000
308	A	586	LYS	1	0.782	0.897	82.570	-3.767	-3.767	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:279:GLU)