FMO DATABASE

FMODB ID: LN419

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2892060.935865
FMO2-HF: Nuclear repulsion	2798683.715457
FMO2-HF: Total energy	-93377.220407
FMO2-MP2: Total energy	-93646.766532

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.
-30.053	-15.269	27.088	-11.032	-30.839	-0.024

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 : -0.027 / q_NPA : -0.044

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	0.022	0.022	3.850	-0.776	0.436	-0.003	-0.443	-0.766	0.001
4	A	346	GLU	-1	-0.868	-0.924	4.037	-1.257	-0.828	0.000	-0.101	-0.327	0.000
5	A	347	SER	0	0.005	-0.013	2.387	-1.397	0.511	1.326	-1.428	-1.806	0.001
6	A	348	ALA	0	0.020	0.020	3.115	1.661	0.986	0.069	0.913	-0.307	0.000
7	A	349	VAL	0	-0.007	-0.012	4.225	-0.013	0.191	-0.001	-0.020	-0.183	0.000
8	A	350	ALA	0	-0.035	-0.017	2.991	-1.814	0.068	2.114	-0.917	-3.079	0.008
9	A	351	ARG	1	0.782	0.901	4.971	-1.150	-0.949	-0.001	-0.034	-0.166	0.000
10	A	352	MET	0	-0.058	-0.006	8.046	-0.448	-0.448	0.000	0.000	0.000	0.000
11	A	353	THR	0	0.082	0.031	5.344	0.383	0.383	0.000	0.000	0.000	0.000
12	A	354	THR	0	-0.028	-0.020	6.777	-0.097	-0.097	0.000	0.000	0.000	0.000
13	A	355	ARG	1	0.894	0.920	9.675	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	356	ALA	0	0.036	0.019	11.041	0.019	0.019	0.000	0.000	0.000	0.000
15	A	357	GLN	0	0.031	0.007	10.642	0.007	0.007	0.000	0.000	0.000	0.000
16	A	358	GLY	0	0.072	0.018	11.518	0.018	0.018	0.000	0.000	0.000	0.000
17	A	359	LEU	0	-0.007	-0.014	12.394	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	360	GLU	-1	-0.911	-0.945	15.509	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	361	GLU	-1	-0.768	-0.856	14.740	0.024	0.024	0.000	0.000	0.000	0.000
20	A	362	LEU	0	-0.007	-0.004	15.722	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	363	TYR	0	-0.039	-0.047	17.538	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	364	LYS	1	0.819	0.912	17.800	0.002	0.002	0.000	0.000	0.000	0.000
23	A	365	LEU	0	0.005	0.008	17.831	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	366	TRP	0	-0.044	-0.030	21.350	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	367	GLY	0	0.006	0.015	24.121	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	368	TYR	0	-0.041	-0.033	24.482	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	369	ARG	1	0.884	0.934	23.525	0.036	0.036	0.000	0.000	0.000	0.000
28	A	370	ALA	0	-0.001	0.005	21.093	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	371	THR	0	-0.036	-0.048	23.221	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	372	ARG	1	0.971	0.961	19.134	0.117	0.117	0.000	0.000	0.000	0.000
31	A	373	ILE	0	0.070	0.024	20.609	0.001	0.001	0.000	0.000	0.000	0.000
32	A	374	ASP	-1	-0.723	-0.765	22.145	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	375	THR	0	-0.019	0.003	16.953	0.010	0.010	0.000	0.000	0.000	0.000
34	A	376	MET	0	-0.010	0.007	16.733	0.000	0.000	0.000	0.000	0.000	0.000
35	A	377	CYS	0	-0.091	-0.042	16.998	0.021	0.021	0.000	0.000	0.000	0.000
36	A	378	GLU	-1	-0.895	-0.937	18.908	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	379	GLN	0	-0.026	-0.019	21.512	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	380	PRO	0	0.003	-0.002	25.012	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	381	SER	0	0.003	0.003	25.811	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	382	THR	0	0.002	-0.017	25.147	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	383	SER	0	-0.006	-0.001	25.982	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	384	ILE	0	0.042	0.034	28.716	0.003	0.003	0.000	0.000	0.000	0.000
43	A	385	PHE	0	-0.008	0.003	23.448	0.003	0.003	0.000	0.000	0.000	0.000
44	A	386	GLN	0	-0.019	0.004	23.987	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	388	GLN	0	0.026	0.019	18.979	0.001	0.001	0.000	0.000	0.000	0.000
46	A	389	VAL	0	0.026	0.015	13.483	0.009	0.009	0.000	0.000	0.000	0.000
47	A	390	ARG	1	0.806	0.880	15.195	-0.138	-0.138	0.000	0.000	0.000	0.000
48	A	391	GLN	0	-0.017	-0.007	12.491	0.018	0.018	0.000	0.000	0.000	0.000
49	A	392	LEU	0	-0.024	-0.007	14.557	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	393	ASN	0	-0.021	-0.026	14.793	0.029	0.029	0.000	0.000	0.000	0.000
51	A	394	TRP	0	0.083	0.008	14.769	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	395	GLN	0	0.008	0.031	16.513	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	396	GLU	-1	-0.802	-0.903	18.628	0.154	0.154	0.000	0.000	0.000	0.000
54	A	397	LEU	0	-0.034	-0.010	13.046	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	398	GLN	0	-0.030	-0.038	17.205	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	399	GLN	0	-0.046	-0.020	19.696	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	400	THR	0	-0.052	-0.020	17.606	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	401	PRO	0	-0.004	0.013	20.720	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	402	HIS	1	0.762	0.869	20.528	-0.089	-0.089	0.000	0.000	0.000	0.000
60	A	403	PRO	0	0.031	0.026	17.786	0.011	0.011	0.000	0.000	0.000	0.000
61	A	404	LEU	0	-0.016	0.007	14.570	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	405	LEU	0	-0.039	-0.004	10.547	0.012	0.012	0.000	0.000	0.000	0.000
63	A	406	LEU	0	0.016	0.007	8.650	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	407	THR	0	-0.050	-0.053	5.731	0.125	0.125	0.000	0.000	0.000	0.000
65	A	408	LEU	0	-0.009	0.001	2.191	-1.159	-0.470	1.884	-0.757	-1.816	0.002
66	A	409	GLN	0	-0.012	-0.038	2.450	-4.040	-2.044	2.757	-1.770	-2.984	-0.016
67	A	410	HIS	0	0.023	0.003	2.426	-5.518	-2.116	5.138	-1.827	-6.713	0.006
68	A	411	GLU	-1	-0.927	-0.953	4.358	3.144	3.616	0.007	-0.024	-0.454	0.001
69	A	412	GLY	0	0.009	0.017	6.681	-0.757	-0.757	0.000	0.000	0.000	0.000
70	A	413	GLN	0	-0.026	0.000	1.951	-11.722	-12.777	8.178	-2.773	-4.350	-0.021
71	A	414	ARG	1	0.773	0.836	2.438	-0.172	1.335	0.982	-0.706	-1.783	-0.003
72	A	415	ALA	0	0.018	0.025	2.643	-1.778	-0.530	1.984	-0.468	-2.764	-0.002
73	A	416	TYR	0	-0.025	-0.002	3.779	-0.629	-0.458	0.002	0.075	-0.247	0.000
74	A	417	VAL	0	0.036	0.023	6.931	0.030	0.030	0.000	0.000	0.000	0.000
75	A	418	VAL	0	-0.009	-0.004	9.071	-0.081	-0.081	0.000	0.000	0.000	0.000
76	A	419	LEU	0	-0.008	0.006	12.661	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	420	LEU	0	-0.021	-0.019	13.971	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	421	GLU	-1	-0.815	-0.917	16.984	0.014	0.014	0.000	0.000	0.000	0.000
79	A	422	VAL	0	-0.019	-0.016	16.848	0.007	0.007	0.000	0.000	0.000	0.000
80	A	423	ASP	-1	-0.760	-0.844	18.394	0.037	0.037	0.000	0.000	0.000	0.000
81	A	424	PRO	0	0.015	-0.016	19.007	0.006	0.006	0.000	0.000	0.000	0.000
82	A	425	GLU	-1	-0.960	-0.957	19.235	0.046	0.046	0.000	0.000	0.000	0.000
83	A	426	ARG	1	0.746	0.837	15.882	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	427	VAL	0	0.007	0.002	11.906	0.017	0.017	0.000	0.000	0.000	0.000
85	A	428	VAL	0	-0.050	-0.016	14.561	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	429	LEU	0	-0.025	-0.011	8.756	0.035	0.035	0.000	0.000	0.000	0.000
87	A	430	LEU	0	0.002	0.007	12.556	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	431	THR	0	0.049	0.010	9.647	0.056	0.056	0.000	0.000	0.000	0.000
89	A	432	GLY	0	0.027	-0.003	11.855	0.020	0.020	0.000	0.000	0.000	0.000
90	A	433	GLU	-1	-0.856	-0.913	13.542	-0.191	-0.191	0.000	0.000	0.000	0.000
91	A	434	GLN	0	-0.008	-0.013	11.325	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	435	ARG	1	0.860	0.924	13.856	0.049	0.049	0.000	0.000	0.000	0.000
93	A	436	LEU	0	-0.012	-0.006	9.150	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	437	THR	0	0.009	-0.009	12.966	0.047	0.047	0.000	0.000	0.000	0.000
95	A	438	PHE	0	-0.024	-0.010	5.905	0.002	0.002	0.000	0.000	0.000	0.000
96	A	439	THR	0	0.070	0.020	12.178	0.061	0.061	0.000	0.000	0.000	0.000
97	A	440	VAL	0	0.019	0.009	12.318	0.000	0.000	0.000	0.000	0.000	0.000
98	A	441	SER	0	-0.005	-0.009	12.503	0.041	0.041	0.000	0.000	0.000	0.000
99	A	442	GLN	0	0.008	0.022	8.847	0.192	0.192	0.000	0.000	0.000	0.000
100	A	443	LEU	0	0.015	0.029	7.873	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	444	MET	0	-0.023	-0.015	7.960	0.071	0.071	0.000	0.000	0.000	0.000
102	A	445	SER	0	-0.068	-0.030	7.129	0.038	0.038	0.000	0.000	0.000	0.000
103	A	446	LEU	0	0.003	0.000	2.217	-1.106	-0.103	2.653	-0.720	-2.936	-0.001
104	A	447	TRP	0	-0.038	-0.015	4.429	-0.089	0.101	-0.001	-0.032	-0.158	0.000
105	A	448	ARG	1	0.888	0.940	5.855	-1.833	-1.833	0.000	0.000	0.000	0.000
106	A	449	GLY	0	0.074	0.033	9.017	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	450	GLU	-1	-0.724	-0.793	9.413	0.206	0.206	0.000	0.000	0.000	0.000
108	A	451	VAL	0	-0.009	0.006	10.058	0.027	0.027	0.000	0.000	0.000	0.000
109	A	452	THR	0	-0.002	-0.009	12.030	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	453	ASP	-1	-0.758	-0.831	14.342	0.113	0.113	0.000	0.000	0.000	0.000
111	A	454	LEU	0	0.061	0.015	17.803	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	455	TRP	0	-0.001	0.004	20.409	0.005	0.005	0.000	0.000	0.000	0.000
113	A	456	PRO	0	-0.010	0.014	24.032	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	457	MET	0	-0.023	0.004	27.417	0.004	0.004	0.000	0.000	0.000	0.000
115	A	458	PRO	0	0.043	0.020	29.443	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	459	LEU	0	0.030	0.017	32.860	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	460	ARG	1	0.830	0.881	27.428	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	461	GLU	-1	-0.926	-0.956	33.942	0.019	0.019	0.000	0.000	0.000	0.000
119	A	462	THR	0	-0.074	-0.045	37.439	0.001	0.001	0.000	0.000	0.000	0.000
120	A	463	LEU	0	0.024	0.018	39.605	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	464	ARG	1	0.938	0.945	42.054	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	465	LEU	0	0.044	0.012	45.234	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	466	GLY	0	-0.016	-0.005	48.683	0.000	0.000	0.000	0.000	0.000	0.000
124	A	467	MET	0	-0.048	0.008	43.739	0.000	0.000	0.000	0.000	0.000	0.000
125	A	468	HIS	0	-0.059	-0.028	47.916	0.000	0.000	0.000	0.000	0.000	0.000
126	A	469	GLY	0	0.068	0.025	45.708	0.000	0.000	0.000	0.000	0.000	0.000
127	A	470	GLU	-1	-0.819	-0.918	40.505	0.007	0.007	0.000	0.000	0.000	0.000
128	A	471	ALA	0	-0.037	-0.031	39.733	0.001	0.001	0.000	0.000	0.000	0.000
129	A	472	ILE	0	-0.025	-0.015	40.305	0.002	0.002	0.000	0.000	0.000	0.000
130	A	473	GLU	-1	-0.798	-0.865	42.481	0.009	0.009	0.000	0.000	0.000	0.000
131	A	474	VAL	0	-0.013	-0.014	36.309	0.001	0.001	0.000	0.000	0.000	0.000
132	A	475	LEU	0	-0.013	-0.006	37.855	0.002	0.002	0.000	0.000	0.000	0.000
133	A	476	ASP	-1	-0.750	-0.879	38.796	0.018	0.018	0.000	0.000	0.000	0.000
134	A	477	GLN	0	-0.051	-0.030	38.133	0.000	0.000	0.000	0.000	0.000	0.000
135	A	478	LEU	0	-0.038	-0.017	32.620	0.001	0.001	0.000	0.000	0.000	0.000
136	A	479	LEU	0	-0.010	-0.013	35.526	0.003	0.003	0.000	0.000	0.000	0.000
137	A	480	ALA	0	0.029	0.027	37.914	0.001	0.001	0.000	0.000	0.000	0.000
138	A	481	LYS	1	0.833	0.910	31.311	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	482	ALA	0	-0.062	-0.036	33.549	0.002	0.002	0.000	0.000	0.000	0.000
140	A	483	LEU	0	-0.042	-0.031	34.541	0.002	0.002	0.000	0.000	0.000	0.000
141	A	484	ASN	0	-0.106	-0.037	34.776	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	485	ASP	-1	-0.783	-0.859	37.839	0.021	0.021	0.000	0.000	0.000	0.000
143	A	486	GLU	-1	-0.839	-0.917	41.138	0.011	0.011	0.000	0.000	0.000	0.000
144	A	487	PRO	0	-0.043	-0.006	41.822	0.001	0.001	0.000	0.000	0.000	0.000
145	A	488	LEU	0	-0.011	-0.026	43.549	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	489	LYS	1	0.721	0.854	45.391	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	490	THR	0	-0.005	-0.009	46.123	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	491	THR	0	-0.003	-0.026	46.188	0.001	0.001	0.000	0.000	0.000	0.000
149	A	492	GLN	0	0.003	-0.002	47.840	0.001	0.001	0.000	0.000	0.000	0.000
150	A	493	PHE	0	0.005	0.030	42.779	0.001	0.001	0.000	0.000	0.000	0.000
151	A	494	ASN	0	0.033	0.012	47.759	0.001	0.001	0.000	0.000	0.000	0.000
152	A	495	ALA	0	0.063	-0.002	48.877	0.001	0.001	0.000	0.000	0.000	0.000
153	A	496	GLU	-1	-0.897	-0.933	48.405	0.017	0.017	0.000	0.000	0.000	0.000
154	A	497	LEU	0	0.020	-0.001	42.947	0.001	0.001	0.000	0.000	0.000	0.000
155	A	498	MET	0	-0.073	-0.010	44.510	0.001	0.001	0.000	0.000	0.000	0.000
156	A	499	GLN	0	-0.011	-0.018	45.026	0.001	0.001	0.000	0.000	0.000	0.000
157	A	500	ARG	1	0.815	0.890	41.796	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	501	VAL	0	-0.043	-0.013	40.083	0.002	0.002	0.000	0.000	0.000	0.000
159	A	502	GLU	-1	-0.824	-0.911	40.709	0.028	0.028	0.000	0.000	0.000	0.000
160	A	503	TRP	0	-0.003	0.003	40.807	0.002	0.002	0.000	0.000	0.000	0.000
161	A	504	PHE	0	0.010	0.000	32.999	0.003	0.003	0.000	0.000	0.000	0.000
162	A	505	GLN	0	-0.035	-0.053	37.191	0.002	0.002	0.000	0.000	0.000	0.000
163	A	506	ARG	1	0.865	0.913	37.879	-0.033	-0.033	0.000	0.000	0.000	0.000
164	A	507	TRP	0	-0.011	-0.002	33.584	0.002	0.002	0.000	0.000	0.000	0.000
165	A	508	GLN	0	0.018	0.020	31.778	0.007	0.007	0.000	0.000	0.000	0.000
166	A	509	ALA	0	-0.008	0.005	33.837	0.004	0.004	0.000	0.000	0.000	0.000
167	A	510	MET	0	-0.108	-0.053	34.123	0.005	0.005	0.000	0.000	0.000	0.000
168	A	511	THR	0	0.021	0.009	37.252	0.000	0.000	0.000	0.000	0.000	0.000
169	A	512	GLU	-1	-0.820	-0.882	40.667	0.036	0.036	0.000	0.000	0.000	0.000
170	A	513	ASP	-1	-0.849	-0.915	42.155	0.033	0.033	0.000	0.000	0.000	0.000
171	A	514	GLY	0	0.040	0.018	43.450	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	515	ILE	0	-0.071	-0.039	41.365	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	516	ALA	0	0.045	0.031	38.901	0.003	0.003	0.000	0.000	0.000	0.000
174	A	517	GLY	0	0.048	0.010	38.199	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	518	GLN	0	0.019	-0.002	30.635	0.001	0.001	0.000	0.000	0.000	0.000
176	A	519	ARG	1	0.889	0.946	32.607	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	520	THR	0	0.018	-0.001	32.929	0.004	0.004	0.000	0.000	0.000	0.000
178	A	521	LEU	0	0.051	0.021	33.817	0.001	0.001	0.000	0.000	0.000	0.000
179	A	522	ALA	0	-0.040	-0.011	28.921	0.000	0.000	0.000	0.000	0.000	0.000
180	A	523	ARG	1	0.854	0.928	28.858	-0.058	-0.058	0.000	0.000	0.000	0.000
181	A	524	LEU	0	0.019	0.008	29.583	0.002	0.002	0.000	0.000	0.000	0.000
182	A	525	GLN	0	-0.004	-0.025	29.507	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	526	HIS	0	-0.082	-0.033	21.415	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	527	MET	0	-0.021	-0.014	25.673	0.003	0.003	0.000	0.000	0.000	0.000
185	A	528	VAL	0	-0.022	0.007	27.786	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	529	SER	0	-0.004	-0.014	28.078	0.001	0.001	0.000	0.000	0.000	0.000
187	A	530	LEU	0	0.027	0.013	30.354	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	531	SER	0	-0.023	-0.013	31.106	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	532	GLU	-1	-0.772	-0.871	26.758	0.035	0.035	0.000	0.000	0.000	0.000
190	A	533	PRO	0	0.015	0.008	26.319	0.000	0.000	0.000	0.000	0.000	0.000
191	A	534	TRP	0	0.049	0.025	21.927	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	535	ARG	1	0.899	0.934	23.628	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	536	ALA	0	0.025	0.031	25.901	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	537	LEU	0	0.012	0.007	20.815	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	538	THR	0	-0.106	-0.056	21.616	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	539	GLN	0	0.054	0.015	23.332	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	540	ALA	0	-0.005	0.024	26.560	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	541	GLU	-1	-0.822	-0.894	27.948	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	542	LYS	1	0.779	0.864	25.336	0.004	0.004	0.000	0.000	0.000	0.000
200	A	543	GLN	0	-0.096	-0.054	29.625	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	544	GLY	0	0.012	0.014	33.077	0.003	0.003	0.000	0.000	0.000	0.000
202	A	546	GLU	-1	-0.898	-0.920	29.144	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	547	GLU	-1	-0.897	-0.954	25.438	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	548	GLN	0	-0.011	-0.037	24.169	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	549	VAL	0	0.014	0.016	27.334	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	550	MET	0	-0.029	-0.001	25.791	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	551	ARG	1	0.852	0.922	22.544	0.066	0.066	0.000	0.000	0.000	0.000
208	A	552	TYR	0	-0.029	-0.026	15.665	0.002	0.002	0.000	0.000	0.000	0.000
209	A	553	PRO	0	-0.017	-0.007	17.641	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	554	GLU	-1	-0.944	-0.963	19.523	-0.075	-0.075	0.000	0.000	0.000	0.000
211	A	555	PHE	0	-0.001	-0.023	19.715	0.014	0.014	0.000	0.000	0.000	0.000
212	A	556	PRO	0	0.001	0.009	25.306	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	557	SER	0	0.003	-0.027	27.716	0.000	0.000	0.000	0.000	0.000	0.000
214	A	558	LEU	0	-0.017	0.023	24.389	0.003	0.003	0.000	0.000	0.000	0.000
215	A	559	ALA	0	0.058	0.037	28.005	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	560	PRO	0	-0.024	-0.016	28.228	0.000	0.000	0.000	0.000	0.000	0.000
217	A	561	LEU	0	-0.005	-0.002	24.073	0.003	0.003	0.000	0.000	0.000	0.000
218	A	562	LEU	0	0.027	0.026	28.625	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	563	ARG	1	0.775	0.821	26.616	0.014	0.014	0.000	0.000	0.000	0.000
220	A	564	THR	0	0.015	0.016	32.357	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	565	TYR	0	-0.050	-0.039	29.866	0.002	0.002	0.000	0.000	0.000	0.000
222	A	566	PRO	0	-0.001	0.025	35.842	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	567	LEU	0	0.011	-0.001	38.856	0.002	0.002	0.000	0.000	0.000	0.000
224	A	568	ALA	0	-0.040	-0.024	41.841	0.000	0.000	0.000	0.000	0.000	0.000
225	A	569	GLU	-1	-0.901	-0.929	44.329	0.007	0.007	0.000	0.000	0.000	0.000
226	A	570	THR	0	-0.023	-0.020	47.274	0.001	0.001	0.000	0.000	0.000	0.000

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