FMO DATABASE

FMODB ID: JQG19

Calculation Name: 4G54-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G54

Chain ID: A

ChEMBL ID:

UniProt ID: A0A3Q0

Base Structure: X-ray

Registration Date: 2023-09-23

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2886573.521377
FMO2-HF: Nuclear repulsion	2793199.204594
FMO2-HF: Total energy	-93374.316783
FMO2-MP2: Total energy	-93644.568121

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:343:TRP)

Summations of interaction energy for fragment #1(A:343:TRP)

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.
-30.083	-8.371	19	-12.11	-28.6	-0.023

Interaction energy analysis for fragmet #1(A:343:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.030

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	345	GLY	0	0.004	0.003	2.783	-2.960	-0.431	0.307	-1.334	-1.501	-0.007
4	A	346	GLU	-1	-0.885	-0.938	3.865	-1.996	-1.452	0.001	-0.106	-0.439	0.000
5	A	347	SER	0	-0.004	-0.017	2.258	-2.379	0.236	1.833	-2.116	-2.331	-0.001
6	A	348	ALA	0	0.036	0.022	3.041	1.898	1.035	0.058	1.124	-0.319	0.000
7	A	349	VAL	0	-0.011	-0.003	3.633	-0.117	0.217	0.003	-0.039	-0.299	0.000
8	A	350	ALA	0	-0.061	-0.035	2.939	-2.194	-0.175	2.174	-0.968	-3.225	0.008
9	A	351	ARG	1	0.929	0.992	4.990	-1.273	-1.077	-0.001	-0.030	-0.164	0.000
10	A	352	MET	0	-0.071	-0.003	7.839	-0.430	-0.430	0.000	0.000	0.000	0.000
11	A	353	THR	0	0.060	0.014	5.573	0.430	0.430	0.000	0.000	0.000	0.000
12	A	354	THR	0	-0.023	-0.006	6.921	-0.083	-0.083	0.000	0.000	0.000	0.000
13	A	355	ARG	1	0.942	0.950	9.700	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	356	ALA	0	0.035	0.026	11.258	0.015	0.015	0.000	0.000	0.000	0.000
15	A	357	GLN	0	0.044	0.018	10.776	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	358	GLY	0	0.029	-0.010	11.595	0.017	0.017	0.000	0.000	0.000	0.000
17	A	359	LEU	0	0.009	-0.013	12.390	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	360	GLU	-1	-0.960	-0.968	15.567	-0.064	-0.064	0.000	0.000	0.000	0.000
19	A	361	GLU	-1	-0.788	-0.896	14.872	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	362	LEU	0	-0.012	-0.011	15.691	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	363	TYR	0	0.014	-0.014	17.500	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	364	LYS	1	0.896	0.971	18.777	0.032	0.032	0.000	0.000	0.000	0.000
23	A	365	LEU	0	-0.019	0.003	18.416	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	366	TRP	0	-0.033	-0.022	20.947	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	367	GLY	0	0.006	0.006	24.384	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	368	TYR	0	-0.032	-0.022	24.666	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	369	ARG	1	0.952	0.979	23.744	0.040	0.040	0.000	0.000	0.000	0.000
28	A	370	ALA	0	-0.019	-0.002	21.192	0.001	0.001	0.000	0.000	0.000	0.000
29	A	371	THR	0	-0.036	-0.033	22.944	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	372	ARG	1	1.003	0.970	20.186	0.089	0.089	0.000	0.000	0.000	0.000
31	A	373	ILE	0	0.052	0.025	21.276	0.001	0.001	0.000	0.000	0.000	0.000
32	A	374	ASP	-1	-0.726	-0.817	22.505	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	375	THR	0	-0.058	-0.032	17.152	0.007	0.007	0.000	0.000	0.000	0.000
34	A	376	MET	0	-0.006	-0.003	17.086	0.000	0.000	0.000	0.000	0.000	0.000
35	A	377	CYS	0	-0.100	-0.040	17.183	0.014	0.014	0.000	0.000	0.000	0.000
36	A	378	GLU	-1	-0.879	-0.930	19.149	0.005	0.005	0.000	0.000	0.000	0.000
37	A	379	GLN	0	-0.051	-0.006	21.830	0.001	0.001	0.000	0.000	0.000	0.000
38	A	380	PRO	0	-0.015	-0.032	25.196	0.000	0.000	0.000	0.000	0.000	0.000
39	A	381	SER	0	0.031	0.012	25.855	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	382	THR	0	0.055	0.033	25.575	0.000	0.000	0.000	0.000	0.000	0.000
41	A	383	SER	0	-0.030	-0.016	26.049	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	384	ILE	0	0.025	0.015	28.680	0.003	0.003	0.000	0.000	0.000	0.000
43	A	385	PHE	0	-0.002	0.008	23.308	0.002	0.002	0.000	0.000	0.000	0.000
44	A	386	GLN	0	-0.073	-0.030	24.064	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	388	GLN	0	0.041	0.041	19.204	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	389	VAL	0	0.018	0.012	13.804	0.004	0.004	0.000	0.000	0.000	0.000
47	A	390	ARG	1	0.827	0.892	15.459	-0.069	-0.069	0.000	0.000	0.000	0.000
48	A	391	GLN	0	-0.011	-0.004	12.764	0.017	0.017	0.000	0.000	0.000	0.000
49	A	392	LEU	0	-0.024	-0.012	14.570	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	393	ASN	0	0.030	0.020	14.717	0.007	0.007	0.000	0.000	0.000	0.000
51	A	394	TRP	0	0.075	0.000	14.686	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	395	GLN	0	0.008	0.014	16.301	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	396	GLU	-1	-0.886	-0.967	18.634	0.072	0.072	0.000	0.000	0.000	0.000
54	A	397	LEU	0	-0.038	-0.007	12.946	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	398	GLN	0	-0.015	-0.022	17.056	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	399	GLN	0	-0.028	-0.001	19.410	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	400	THR	0	-0.070	-0.037	17.780	0.002	0.002	0.000	0.000	0.000	0.000
58	A	401	PRO	0	0.032	0.033	20.791	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	402	HIS	1	0.757	0.867	20.298	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	403	PRO	0	0.019	0.011	17.819	0.006	0.006	0.000	0.000	0.000	0.000
61	A	404	LEU	0	-0.002	0.022	14.744	0.002	0.002	0.000	0.000	0.000	0.000
62	A	405	LEU	0	-0.051	-0.014	10.489	0.010	0.010	0.000	0.000	0.000	0.000
63	A	406	LEU	0	0.013	0.009	8.534	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	407	THR	0	-0.054	-0.063	5.791	0.139	0.139	0.000	0.000	0.000	0.000
65	A	408	LEU	0	-0.015	-0.011	2.331	-1.178	-0.242	1.136	-0.546	-1.525	0.002
66	A	409	GLN	0	-0.047	-0.063	2.741	-3.612	-1.303	1.004	-1.283	-2.030	-0.016
67	A	410	HIS	0	0.031	0.020	2.589	-6.418	-2.743	6.954	-3.461	-7.168	-0.003
68	A	411	GLU	-1	-0.934	-0.971	4.237	3.442	3.802	0.009	0.012	-0.381	0.001
69	A	412	GLY	0	-0.014	0.004	7.055	-0.344	-0.344	0.000	0.000	0.000	0.000
70	A	413	GLN	0	-0.037	-0.006	2.468	-6.619	-4.781	1.702	-1.323	-2.216	-0.002
71	A	414	ARG	1	0.841	0.903	2.570	-0.482	1.012	0.683	-0.607	-1.571	-0.003
72	A	415	ALA	0	0.018	0.028	2.849	-2.392	-0.498	1.571	-0.844	-2.621	-0.001
73	A	416	TYR	0	-0.019	0.007	3.864	-0.725	-0.547	0.003	0.043	-0.224	0.000
74	A	417	VAL	0	0.041	0.027	7.034	0.040	0.040	0.000	0.000	0.000	0.000
75	A	418	VAL	0	0.007	0.009	9.257	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	419	LEU	0	-0.001	0.013	12.645	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	420	LEU	0	-0.035	-0.026	13.813	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	421	GLU	-1	-0.901	-0.977	16.935	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	422	VAL	0	-0.002	-0.004	16.551	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	423	ASP	-1	-0.848	-0.901	18.152	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	424	PRO	0	0.005	-0.020	18.788	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	425	GLU	-1	-0.939	-0.969	19.057	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	426	ARG	1	0.845	0.945	15.760	0.033	0.033	0.000	0.000	0.000	0.000
84	A	427	VAL	0	-0.019	-0.030	11.736	0.031	0.031	0.000	0.000	0.000	0.000
85	A	428	VAL	0	-0.019	0.000	14.355	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	429	LEU	0	-0.006	-0.017	8.963	0.043	0.043	0.000	0.000	0.000	0.000
87	A	430	LEU	0	-0.010	-0.010	12.883	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	431	THR	0	0.051	0.026	9.454	0.039	0.039	0.000	0.000	0.000	0.000
89	A	432	GLY	0	-0.008	-0.029	11.791	0.041	0.041	0.000	0.000	0.000	0.000
90	A	433	GLU	-1	-0.950	-0.977	13.019	-0.178	-0.178	0.000	0.000	0.000	0.000
91	A	434	GLN	0	-0.008	-0.002	11.115	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	435	ARG	1	0.912	0.946	13.574	0.120	0.120	0.000	0.000	0.000	0.000
93	A	436	LEU	0	-0.028	-0.015	8.624	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	437	THR	0	0.008	0.009	12.662	0.059	0.059	0.000	0.000	0.000	0.000
95	A	438	PHE	0	-0.030	-0.008	5.825	0.007	0.007	0.000	0.000	0.000	0.000
96	A	439	THR	0	0.071	0.024	11.917	0.084	0.084	0.000	0.000	0.000	0.000
97	A	440	VAL	0	0.045	0.020	12.183	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	441	SER	0	-0.032	-0.017	12.262	0.005	0.005	0.000	0.000	0.000	0.000
99	A	442	GLN	0	0.037	0.023	8.752	0.206	0.206	0.000	0.000	0.000	0.000
100	A	443	LEU	0	0.032	0.028	7.620	-0.154	-0.154	0.000	0.000	0.000	0.000
101	A	444	MET	0	-0.031	-0.020	7.843	0.028	0.028	0.000	0.000	0.000	0.000
102	A	445	SER	0	-0.095	-0.034	7.103	0.002	0.002	0.000	0.000	0.000	0.000
103	A	446	LEU	0	0.026	0.020	2.400	-1.414	0.013	1.564	-0.589	-2.403	-0.001
104	A	447	TRP	0	-0.050	-0.023	4.298	-0.138	0.089	-0.001	-0.043	-0.183	0.000
105	A	448	ARG	1	0.920	0.954	6.795	-1.135	-1.135	0.000	0.000	0.000	0.000
106	A	449	GLY	0	0.073	0.026	9.116	0.005	0.005	0.000	0.000	0.000	0.000
107	A	450	GLU	-1	-0.799	-0.850	9.628	0.143	0.143	0.000	0.000	0.000	0.000
108	A	451	VAL	0	0.012	0.013	10.403	0.011	0.011	0.000	0.000	0.000	0.000
109	A	452	THR	0	-0.029	-0.017	12.429	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	453	ASP	-1	-0.733	-0.819	14.529	0.053	0.053	0.000	0.000	0.000	0.000
111	A	454	LEU	0	0.042	0.014	17.914	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	455	TRP	0	-0.023	-0.006	20.435	0.000	0.000	0.000	0.000	0.000	0.000
113	A	456	PRO	0	0.003	0.013	23.954	0.000	0.000	0.000	0.000	0.000	0.000
114	A	457	MET	0	-0.024	-0.006	27.377	0.003	0.003	0.000	0.000	0.000	0.000
115	A	458	PRO	0	0.039	0.011	29.655	0.000	0.000	0.000	0.000	0.000	0.000
116	A	459	LEU	0	0.032	0.022	32.942	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	460	ARG	1	0.842	0.903	27.556	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	461	GLU	-1	-0.918	-0.954	34.271	0.008	0.008	0.000	0.000	0.000	0.000
119	A	462	THR	0	-0.088	-0.055	37.805	0.000	0.000	0.000	0.000	0.000	0.000
120	A	463	LEU	0	0.034	0.032	39.616	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	464	ARG	1	0.944	0.943	42.245	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	465	LEU	0	0.032	0.012	45.463	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	466	GLY	0	-0.024	-0.008	48.773	0.000	0.000	0.000	0.000	0.000	0.000
124	A	467	MET	0	-0.044	0.005	43.777	0.000	0.000	0.000	0.000	0.000	0.000
125	A	468	HIS	0	-0.021	-0.007	47.659	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	469	GLY	0	0.073	0.035	45.733	0.000	0.000	0.000	0.000	0.000	0.000
127	A	470	GLU	-1	-0.866	-0.940	40.447	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	471	ALA	0	-0.040	-0.027	39.946	0.000	0.000	0.000	0.000	0.000	0.000
129	A	472	ILE	0	-0.031	-0.015	40.412	0.001	0.001	0.000	0.000	0.000	0.000
130	A	473	GLU	-1	-0.819	-0.897	42.580	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	474	VAL	0	-0.043	-0.026	36.185	0.000	0.000	0.000	0.000	0.000	0.000
132	A	475	LEU	0	-0.025	-0.014	38.174	0.001	0.001	0.000	0.000	0.000	0.000
133	A	476	ASP	-1	-0.747	-0.865	39.186	0.000	0.000	0.000	0.000	0.000	0.000
134	A	477	GLN	0	0.000	-0.006	38.399	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	478	LEU	0	-0.056	-0.032	32.971	0.000	0.000	0.000	0.000	0.000	0.000
136	A	479	LEU	0	-0.002	-0.007	35.869	0.001	0.001	0.000	0.000	0.000	0.000
137	A	480	ALA	0	0.017	0.010	38.130	0.000	0.000	0.000	0.000	0.000	0.000
138	A	481	LYS	1	0.918	0.984	31.671	0.004	0.004	0.000	0.000	0.000	0.000
139	A	482	ALA	0	-0.082	-0.060	33.726	0.000	0.000	0.000	0.000	0.000	0.000
140	A	483	LEU	0	-0.056	-0.032	34.709	0.001	0.001	0.000	0.000	0.000	0.000
141	A	484	ASN	0	-0.090	-0.030	35.122	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	485	ASP	-1	-0.733	-0.837	38.075	0.000	0.000	0.000	0.000	0.000	0.000
143	A	486	GLU	-1	-0.943	-0.977	41.259	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	487	PRO	0	-0.064	-0.027	42.054	0.001	0.001	0.000	0.000	0.000	0.000
145	A	488	LEU	0	-0.015	-0.019	43.931	0.000	0.000	0.000	0.000	0.000	0.000
146	A	489	LYS	1	0.828	0.913	45.759	0.006	0.006	0.000	0.000	0.000	0.000
147	A	490	THR	0	-0.008	-0.003	46.321	0.000	0.000	0.000	0.000	0.000	0.000
148	A	491	THR	0	0.004	0.010	46.232	0.000	0.000	0.000	0.000	0.000	0.000
149	A	492	GLN	0	-0.009	-0.027	47.770	0.001	0.001	0.000	0.000	0.000	0.000
150	A	493	PHE	0	0.001	0.018	42.963	0.000	0.000	0.000	0.000	0.000	0.000
151	A	494	ASN	0	0.051	0.020	47.715	0.001	0.001	0.000	0.000	0.000	0.000
152	A	495	ALA	0	0.043	-0.005	49.289	0.001	0.001	0.000	0.000	0.000	0.000
153	A	496	GLU	-1	-0.886	-0.943	48.669	0.001	0.001	0.000	0.000	0.000	0.000
154	A	497	LEU	0	0.026	0.006	43.220	0.000	0.000	0.000	0.000	0.000	0.000
155	A	498	MET	0	-0.047	-0.009	44.893	0.000	0.000	0.000	0.000	0.000	0.000
156	A	499	GLN	0	-0.009	0.008	45.493	0.000	0.000	0.000	0.000	0.000	0.000
157	A	500	ARG	1	0.819	0.889	41.821	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	501	VAL	0	-0.033	-0.015	40.378	0.001	0.001	0.000	0.000	0.000	0.000
159	A	502	GLU	-1	-0.862	-0.939	40.834	0.011	0.011	0.000	0.000	0.000	0.000
160	A	503	TRP	0	-0.019	0.004	40.861	0.001	0.001	0.000	0.000	0.000	0.000
161	A	504	PHE	0	0.006	-0.001	32.952	0.001	0.001	0.000	0.000	0.000	0.000
162	A	505	GLN	0	-0.033	-0.025	37.314	0.001	0.001	0.000	0.000	0.000	0.000
163	A	506	ARG	1	0.956	0.990	38.046	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	507	TRP	0	-0.038	-0.020	33.283	0.002	0.002	0.000	0.000	0.000	0.000
165	A	508	GLN	0	0.003	0.011	31.655	0.004	0.004	0.000	0.000	0.000	0.000
166	A	509	ALA	0	-0.009	0.012	34.132	0.003	0.003	0.000	0.000	0.000	0.000
167	A	510	MET	0	-0.091	-0.046	34.317	0.003	0.003	0.000	0.000	0.000	0.000
168	A	511	THR	0	0.009	-0.021	37.289	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	512	GLU	-1	-0.902	-0.953	40.751	0.015	0.015	0.000	0.000	0.000	0.000
170	A	513	ASP	-1	-0.884	-0.943	42.569	0.015	0.015	0.000	0.000	0.000	0.000
171	A	514	GLY	0	0.046	0.023	43.495	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	515	ILE	0	-0.061	-0.032	41.866	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	516	ALA	0	0.013	0.007	38.956	0.001	0.001	0.000	0.000	0.000	0.000
174	A	517	GLY	0	0.038	0.003	38.483	0.000	0.000	0.000	0.000	0.000	0.000
175	A	518	GLN	0	0.020	0.008	30.770	0.000	0.000	0.000	0.000	0.000	0.000
176	A	519	ARG	1	0.981	0.978	31.885	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	520	THR	0	0.022	0.018	33.002	0.001	0.001	0.000	0.000	0.000	0.000
178	A	521	LEU	0	0.056	0.024	34.188	0.000	0.000	0.000	0.000	0.000	0.000
179	A	522	ALA	0	-0.052	-0.015	29.185	0.000	0.000	0.000	0.000	0.000	0.000
180	A	523	ARG	1	0.850	0.918	28.968	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	524	LEU	0	0.040	0.021	29.891	0.000	0.000	0.000	0.000	0.000	0.000
182	A	525	GLN	0	-0.006	-0.021	29.854	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	526	HIS	0	-0.116	-0.060	21.747	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	527	MET	0	-0.040	-0.017	25.845	0.001	0.001	0.000	0.000	0.000	0.000
185	A	528	VAL	0	-0.001	0.018	27.930	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	529	SER	0	-0.018	-0.009	27.876	0.002	0.002	0.000	0.000	0.000	0.000
187	A	530	LEU	0	0.006	-0.015	30.323	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	531	SER	0	-0.021	-0.015	31.201	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	532	GLU	-1	-0.820	-0.900	27.095	0.002	0.002	0.000	0.000	0.000	0.000
190	A	533	PRO	0	0.032	0.017	26.784	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	534	TRP	0	0.062	0.039	22.234	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	535	ARG	1	0.897	0.926	23.788	0.003	0.003	0.000	0.000	0.000	0.000
193	A	536	ALA	0	0.012	0.009	26.062	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	537	LEU	0	0.004	0.007	20.545	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	538	THR	0	-0.087	-0.037	21.941	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	539	GLN	0	0.058	-0.015	23.724	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	540	ALA	0	-0.093	-0.013	25.588	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	541	GLU	-1	-0.782	-0.869	27.318	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	542	LYS	1	0.806	0.893	24.666	0.054	0.054	0.000	0.000	0.000	0.000
200	A	543	GLN	0	-0.069	-0.053	29.243	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	544	GLY	0	0.008	0.026	32.652	0.004	0.004	0.000	0.000	0.000	0.000
202	A	546	GLU	-1	-0.941	-0.941	28.757	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	547	GLU	-1	-0.958	-0.987	25.245	-0.090	-0.090	0.000	0.000	0.000	0.000
204	A	548	GLN	0	0.000	-0.026	23.487	0.007	0.007	0.000	0.000	0.000	0.000
205	A	549	VAL	0	0.024	0.017	27.461	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	550	MET	0	-0.049	-0.012	25.715	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	551	ARG	1	0.923	0.965	21.833	0.102	0.102	0.000	0.000	0.000	0.000
208	A	552	TYR	0	-0.027	-0.006	15.538	0.006	0.006	0.000	0.000	0.000	0.000
209	A	553	PRO	0	-0.018	-0.021	17.672	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	554	GLU	-1	-0.921	-0.955	19.705	-0.092	-0.092	0.000	0.000	0.000	0.000
211	A	555	PHE	0	-0.028	-0.033	19.915	0.008	0.008	0.000	0.000	0.000	0.000
212	A	556	PRO	0	0.010	0.011	25.266	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	557	SER	0	0.006	-0.025	27.638	0.000	0.000	0.000	0.000	0.000	0.000
214	A	558	LEU	0	-0.018	0.010	23.893	0.003	0.003	0.000	0.000	0.000	0.000
215	A	559	ALA	0	-0.005	0.000	28.252	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	560	PRO	0	-0.038	-0.024	28.449	0.000	0.000	0.000	0.000	0.000	0.000
217	A	561	LEU	0	0.010	0.006	24.496	0.002	0.002	0.000	0.000	0.000	0.000
218	A	562	LEU	0	0.028	0.032	29.012	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	563	ARG	1	0.748	0.811	26.768	0.018	0.018	0.000	0.000	0.000	0.000
220	A	564	THR	0	0.052	0.046	32.650	0.000	0.000	0.000	0.000	0.000	0.000
221	A	565	TYR	0	-0.027	-0.010	30.977	0.001	0.001	0.000	0.000	0.000	0.000
222	A	566	PRO	0	0.025	0.026	36.271	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	567	LEU	0	0.039	0.016	39.298	0.001	0.001	0.000	0.000	0.000	0.000
224	A	568	ALA	0	-0.038	-0.027	42.025	0.000	0.000	0.000	0.000	0.000	0.000
225	A	569	GLU	-1	-0.942	-0.954	44.259	0.000	0.000	0.000	0.000	0.000	0.000
226	A	570	THR	0	-0.007	-0.011	47.477	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:343:TRP)