FMO DATABASE

FMODB ID: 3JR6L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2886277.11429
FMO2-HF: Nuclear repulsion	2792900.81308
FMO2-HF: Total energy	-93376.30121
FMO2-MP2: Total energy	-93646.229672

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.
-33.239	-13.631	24.542	-12.967	-31.188	-0.037

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 : -0.035 / q_NPA : -0.046

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	0.009	0.010	2.842	-2.571	-0.137	0.261	-1.242	-1.454	-0.007
4	A	346	GLU	-1	-0.865	-0.926	4.043	-1.930	-1.450	0.000	-0.096	-0.385	0.000
5	A	347	SER	0	0.011	-0.009	2.261	-1.986	0.291	1.552	-1.781	-2.049	-0.001
6	A	348	ALA	0	0.010	0.012	3.085	1.822	1.114	0.044	0.953	-0.289	0.000
7	A	349	VAL	0	-0.016	-0.012	3.836	-0.048	0.252	0.002	-0.044	-0.258	0.000
8	A	350	ALA	0	-0.047	-0.024	2.981	-2.095	-0.076	1.974	-0.971	-3.022	0.009
9	A	351	ARG	1	0.851	0.939	5.021	-1.196	-1.015	-0.001	-0.033	-0.148	0.000
10	A	352	MET	0	-0.069	-0.005	8.150	-0.451	-0.451	0.000	0.000	0.000	0.000
11	A	353	THR	0	0.069	0.017	5.469	0.460	0.460	0.000	0.000	0.000	0.000
12	A	354	THR	0	-0.033	-0.016	6.970	-0.164	-0.164	0.000	0.000	0.000	0.000
13	A	355	ARG	1	0.909	0.926	9.687	-0.056	-0.056	0.000	0.000	0.000	0.000
14	A	356	ALA	0	0.037	0.023	11.163	0.017	0.017	0.000	0.000	0.000	0.000
15	A	357	GLN	0	0.040	0.015	10.748	0.019	0.019	0.000	0.000	0.000	0.000
16	A	358	GLY	0	0.040	0.002	11.545	0.016	0.016	0.000	0.000	0.000	0.000
17	A	359	LEU	0	0.006	-0.014	12.346	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	360	GLU	-1	-0.902	-0.940	15.502	0.000	0.000	0.000	0.000	0.000	0.000
19	A	361	GLU	-1	-0.771	-0.868	14.836	0.075	0.075	0.000	0.000	0.000	0.000
20	A	362	LEU	0	-0.012	-0.009	15.671	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	363	TYR	0	-0.010	-0.026	17.461	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	364	LYS	1	0.841	0.934	18.118	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	365	LEU	0	-0.017	0.004	17.992	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	366	TRP	0	-0.038	-0.023	21.161	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	367	GLY	0	0.009	0.008	24.346	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	368	TYR	0	-0.035	-0.026	24.628	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	369	ARG	1	0.908	0.953	23.711	0.012	0.012	0.000	0.000	0.000	0.000
28	A	370	ALA	0	-0.022	-0.005	21.129	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	371	THR	0	-0.039	-0.053	22.897	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	372	ARG	1	0.994	0.976	19.619	0.061	0.061	0.000	0.000	0.000	0.000
31	A	373	ILE	0	0.062	0.022	21.191	0.001	0.001	0.000	0.000	0.000	0.000
32	A	374	ASP	-1	-0.729	-0.776	22.405	0.017	0.017	0.000	0.000	0.000	0.000
33	A	375	THR	0	-0.044	-0.028	17.083	0.006	0.006	0.000	0.000	0.000	0.000
34	A	376	MET	0	-0.016	0.000	16.989	0.003	0.003	0.000	0.000	0.000	0.000
35	A	377	CYS	0	-0.078	-0.031	17.079	0.018	0.018	0.000	0.000	0.000	0.000
36	A	378	GLU	-1	-0.885	-0.933	19.028	0.013	0.013	0.000	0.000	0.000	0.000
37	A	379	GLN	0	-0.042	-0.018	21.698	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	380	PRO	0	-0.013	-0.025	25.061	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	381	SER	0	0.029	0.015	25.743	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	382	THR	0	0.033	0.014	25.583	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	383	SER	0	-0.018	-0.014	26.005	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	384	ILE	0	0.025	0.015	28.577	0.002	0.002	0.000	0.000	0.000	0.000
43	A	385	PHE	0	0.000	0.013	23.327	0.002	0.002	0.000	0.000	0.000	0.000
44	A	386	GLN	0	-0.043	-0.009	24.004	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	388	GLN	0	0.023	0.023	19.081	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	389	VAL	0	0.027	0.019	13.532	0.010	0.010	0.000	0.000	0.000	0.000
47	A	390	ARG	1	0.801	0.881	15.337	-0.109	-0.109	0.000	0.000	0.000	0.000
48	A	391	GLN	0	-0.020	-0.010	12.693	0.020	0.020	0.000	0.000	0.000	0.000
49	A	392	LEU	0	-0.029	-0.014	14.482	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	393	ASN	0	0.004	-0.002	14.652	0.012	0.012	0.000	0.000	0.000	0.000
51	A	394	TRP	0	0.084	0.004	14.625	0.001	0.001	0.000	0.000	0.000	0.000
52	A	395	GLN	0	0.010	0.022	16.252	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	396	GLU	-1	-0.838	-0.934	18.514	0.104	0.104	0.000	0.000	0.000	0.000
54	A	397	LEU	0	-0.040	-0.011	12.768	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	398	GLN	0	-0.024	-0.032	16.964	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	399	GLN	0	-0.060	-0.013	19.327	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	400	THR	0	-0.051	-0.025	17.637	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	401	PRO	0	0.033	0.030	20.672	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	402	HIS	1	0.761	0.874	20.417	-0.078	-0.078	0.000	0.000	0.000	0.000
60	A	403	PRO	0	0.024	0.019	17.634	0.008	0.008	0.000	0.000	0.000	0.000
61	A	404	LEU	0	-0.007	0.012	14.701	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	405	LEU	0	-0.047	-0.005	10.495	0.021	0.021	0.000	0.000	0.000	0.000
63	A	406	LEU	0	0.011	0.004	8.400	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	407	THR	0	-0.044	-0.049	5.708	0.168	0.168	0.000	0.000	0.000	0.000
65	A	408	LEU	0	-0.015	-0.010	2.207	-1.159	-0.468	1.844	-0.725	-1.810	0.003
66	A	409	GLN	0	-0.035	-0.052	2.603	-3.978	-1.751	1.553	-1.407	-2.373	-0.019
67	A	410	HIS	0	0.009	-0.008	2.531	-6.341	-2.223	6.023	-3.249	-6.892	-0.003
68	A	411	GLU	-1	-0.900	-0.945	4.309	3.119	3.550	0.008	-0.011	-0.429	0.001
69	A	412	GLY	0	-0.015	0.002	7.010	-0.447	-0.447	0.000	0.000	0.000	0.000
70	A	413	GLN	0	-0.025	0.002	2.087	-10.815	-10.378	5.729	-2.227	-3.939	-0.016
71	A	414	ARG	1	0.781	0.849	2.449	-0.365	1.147	1.111	-0.725	-1.898	-0.004
72	A	415	ALA	0	0.026	0.032	2.737	-1.891	-0.270	2.182	-0.768	-3.035	0.000
73	A	416	TYR	0	-0.024	0.002	3.833	-0.953	-0.771	0.004	0.062	-0.248	0.000
74	A	417	VAL	0	0.044	0.031	6.991	0.054	0.054	0.000	0.000	0.000	0.000
75	A	418	VAL	0	0.004	0.007	9.103	-0.109	-0.109	0.000	0.000	0.000	0.000
76	A	419	LEU	0	0.001	0.015	12.527	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	420	LEU	0	-0.033	-0.028	13.680	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	421	GLU	-1	-0.852	-0.945	16.835	0.000	0.000	0.000	0.000	0.000	0.000
79	A	422	VAL	0	0.012	0.004	16.442	0.001	0.001	0.000	0.000	0.000	0.000
80	A	423	ASP	-1	-0.779	-0.855	18.064	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	424	PRO	0	0.006	-0.023	18.735	0.000	0.000	0.000	0.000	0.000	0.000
82	A	425	GLU	-1	-0.939	-0.961	19.109	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	426	ARG	1	0.745	0.853	15.761	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	427	VAL	0	-0.008	-0.006	11.683	0.024	0.024	0.000	0.000	0.000	0.000
85	A	428	VAL	0	-0.046	-0.014	14.312	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	429	LEU	0	-0.007	-0.015	8.804	0.040	0.040	0.000	0.000	0.000	0.000
87	A	430	LEU	0	-0.010	-0.008	12.766	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	431	THR	0	0.053	0.022	9.456	0.042	0.042	0.000	0.000	0.000	0.000
89	A	432	GLY	0	0.000	-0.024	11.743	0.061	0.061	0.000	0.000	0.000	0.000
90	A	433	GLU	-1	-0.878	-0.926	13.044	-0.094	-0.094	0.000	0.000	0.000	0.000
91	A	434	GLN	0	-0.011	-0.011	11.013	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	435	ARG	1	0.895	0.945	13.623	0.059	0.059	0.000	0.000	0.000	0.000
93	A	436	LEU	0	-0.031	-0.019	8.861	-0.045	-0.045	0.000	0.000	0.000	0.000
94	A	437	THR	0	0.010	0.012	12.741	0.053	0.053	0.000	0.000	0.000	0.000
95	A	438	PHE	0	-0.034	-0.009	5.713	0.009	0.009	0.000	0.000	0.000	0.000
96	A	439	THR	0	0.070	0.015	11.968	0.069	0.069	0.000	0.000	0.000	0.000
97	A	440	VAL	0	0.035	0.016	12.236	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	441	SER	0	0.006	-0.001	12.344	0.033	0.033	0.000	0.000	0.000	0.000
99	A	442	GLN	0	-0.001	0.015	8.784	0.193	0.193	0.000	0.000	0.000	0.000
100	A	443	LEU	0	0.024	0.022	7.712	-0.094	-0.094	0.000	0.000	0.000	0.000
101	A	444	MET	0	-0.017	-0.018	7.840	0.055	0.055	0.000	0.000	0.000	0.000
102	A	445	SER	0	-0.094	-0.034	7.186	0.003	0.003	0.000	0.000	0.000	0.000
103	A	446	LEU	0	0.017	0.011	2.315	-1.169	0.004	2.257	-0.657	-2.773	0.000
104	A	447	TRP	0	-0.058	-0.018	4.286	-0.200	0.033	-0.001	-0.046	-0.186	0.000
105	A	448	ARG	1	0.916	0.956	6.307	-1.271	-1.271	0.000	0.000	0.000	0.000
106	A	449	GLY	0	0.086	0.035	9.092	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	450	GLU	-1	-0.744	-0.799	9.537	0.159	0.159	0.000	0.000	0.000	0.000
108	A	451	VAL	0	0.016	0.018	10.281	0.026	0.026	0.000	0.000	0.000	0.000
109	A	452	THR	0	-0.018	-0.019	12.148	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	453	ASP	-1	-0.747	-0.832	14.415	0.101	0.101	0.000	0.000	0.000	0.000
111	A	454	LEU	0	0.041	0.007	17.811	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	455	TRP	0	-0.024	-0.009	20.343	0.003	0.003	0.000	0.000	0.000	0.000
113	A	456	PRO	0	0.000	0.014	23.867	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	457	MET	0	-0.043	-0.007	27.290	0.002	0.002	0.000	0.000	0.000	0.000
115	A	458	PRO	0	0.046	0.017	29.555	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	459	LEU	0	0.033	0.023	32.845	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	460	ARG	1	0.828	0.883	27.422	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	461	GLU	-1	-0.912	-0.953	34.152	0.018	0.018	0.000	0.000	0.000	0.000
119	A	462	THR	0	-0.088	-0.053	37.681	0.001	0.001	0.000	0.000	0.000	0.000
120	A	463	LEU	0	0.029	0.025	39.445	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	464	ARG	1	0.937	0.943	42.129	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	465	LEU	0	0.031	0.008	45.346	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	466	GLY	0	-0.020	-0.005	48.661	0.000	0.000	0.000	0.000	0.000	0.000
124	A	467	MET	0	-0.045	0.012	43.508	0.000	0.000	0.000	0.000	0.000	0.000
125	A	468	HIS	0	-0.019	-0.004	47.607	0.000	0.000	0.000	0.000	0.000	0.000
126	A	469	GLY	0	0.075	0.033	45.634	0.000	0.000	0.000	0.000	0.000	0.000
127	A	470	GLU	-1	-0.855	-0.937	40.245	0.010	0.010	0.000	0.000	0.000	0.000
128	A	471	ALA	0	-0.037	-0.030	39.865	0.001	0.001	0.000	0.000	0.000	0.000
129	A	472	ILE	0	-0.029	-0.011	40.316	0.002	0.002	0.000	0.000	0.000	0.000
130	A	473	GLU	-1	-0.802	-0.871	42.491	0.009	0.009	0.000	0.000	0.000	0.000
131	A	474	VAL	0	-0.037	-0.027	36.151	0.001	0.001	0.000	0.000	0.000	0.000
132	A	475	LEU	0	-0.021	-0.009	38.020	0.002	0.002	0.000	0.000	0.000	0.000
133	A	476	ASP	-1	-0.743	-0.862	39.038	0.014	0.014	0.000	0.000	0.000	0.000
134	A	477	GLN	0	-0.010	-0.014	38.259	0.000	0.000	0.000	0.000	0.000	0.000
135	A	478	LEU	0	-0.048	-0.031	32.714	0.001	0.001	0.000	0.000	0.000	0.000
136	A	479	LEU	0	-0.006	-0.006	35.726	0.002	0.002	0.000	0.000	0.000	0.000
137	A	480	ALA	0	0.024	0.015	37.989	0.001	0.001	0.000	0.000	0.000	0.000
138	A	481	LYS	1	0.883	0.964	31.377	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	482	ALA	0	-0.081	-0.057	33.596	0.001	0.001	0.000	0.000	0.000	0.000
140	A	483	LEU	0	-0.046	-0.029	34.575	0.001	0.001	0.000	0.000	0.000	0.000
141	A	484	ASN	0	-0.089	-0.026	35.023	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	485	ASP	-1	-0.762	-0.848	37.947	0.015	0.015	0.000	0.000	0.000	0.000
143	A	486	GLU	-1	-0.877	-0.939	41.122	0.009	0.009	0.000	0.000	0.000	0.000
144	A	487	PRO	0	-0.055	-0.021	41.972	0.001	0.001	0.000	0.000	0.000	0.000
145	A	488	LEU	0	0.002	-0.022	43.786	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	489	LYS	1	0.716	0.868	45.594	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	490	THR	0	0.000	0.001	46.272	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	491	THR	0	-0.010	-0.028	46.122	0.001	0.001	0.000	0.000	0.000	0.000
149	A	492	GLN	0	-0.015	-0.017	47.676	0.001	0.001	0.000	0.000	0.000	0.000
150	A	493	PHE	0	0.007	0.018	42.804	0.000	0.000	0.000	0.000	0.000	0.000
151	A	494	ASN	0	0.048	0.021	47.614	0.001	0.001	0.000	0.000	0.000	0.000
152	A	495	ALA	0	0.055	-0.001	49.147	0.001	0.001	0.000	0.000	0.000	0.000
153	A	496	GLU	-1	-0.891	-0.939	48.612	0.012	0.012	0.000	0.000	0.000	0.000
154	A	497	LEU	0	0.014	-0.004	43.012	0.001	0.001	0.000	0.000	0.000	0.000
155	A	498	MET	0	-0.051	-0.010	44.755	0.001	0.001	0.000	0.000	0.000	0.000
156	A	499	GLN	0	-0.042	-0.018	45.361	0.000	0.000	0.000	0.000	0.000	0.000
157	A	500	ARG	1	0.809	0.878	41.916	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	501	VAL	0	-0.032	-0.013	40.275	0.002	0.002	0.000	0.000	0.000	0.000
159	A	502	GLU	-1	-0.822	-0.913	40.706	0.021	0.021	0.000	0.000	0.000	0.000
160	A	503	TRP	0	-0.011	0.007	40.763	0.001	0.001	0.000	0.000	0.000	0.000
161	A	504	PHE	0	0.002	-0.003	32.813	0.002	0.002	0.000	0.000	0.000	0.000
162	A	505	GLN	0	-0.022	-0.034	37.195	0.001	0.001	0.000	0.000	0.000	0.000
163	A	506	ARG	1	0.875	0.927	37.934	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	507	TRP	0	-0.017	-0.007	33.150	0.002	0.002	0.000	0.000	0.000	0.000
165	A	508	GLN	0	-0.006	0.007	31.659	0.005	0.005	0.000	0.000	0.000	0.000
166	A	509	ALA	0	0.004	0.016	34.026	0.003	0.003	0.000	0.000	0.000	0.000
167	A	510	MET	0	-0.107	-0.063	34.083	0.004	0.004	0.000	0.000	0.000	0.000
168	A	511	THR	0	0.018	-0.003	37.181	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	512	GLU	-1	-0.835	-0.896	40.641	0.026	0.026	0.000	0.000	0.000	0.000
170	A	513	ASP	-1	-0.873	-0.926	42.328	0.025	0.025	0.000	0.000	0.000	0.000
171	A	514	GLY	0	0.052	0.025	43.346	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	515	ILE	0	-0.052	-0.032	41.856	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	516	ALA	0	0.019	0.007	38.857	0.002	0.002	0.000	0.000	0.000	0.000
174	A	517	GLY	0	0.043	0.011	38.358	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	518	GLN	0	0.027	0.008	30.647	0.000	0.000	0.000	0.000	0.000	0.000
176	A	519	ARG	1	0.942	0.975	32.187	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	520	THR	0	0.018	0.006	32.873	0.003	0.003	0.000	0.000	0.000	0.000
178	A	521	LEU	0	0.057	0.027	34.052	0.001	0.001	0.000	0.000	0.000	0.000
179	A	522	ALA	0	-0.051	-0.015	29.130	0.001	0.001	0.000	0.000	0.000	0.000
180	A	523	ARG	1	0.863	0.923	28.949	-0.043	-0.043	0.000	0.000	0.000	0.000
181	A	524	LEU	0	0.029	0.011	29.756	0.001	0.001	0.000	0.000	0.000	0.000
182	A	525	GLN	0	-0.011	-0.024	29.765	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	526	HIS	0	-0.105	-0.050	21.593	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	527	MET	0	-0.029	-0.014	25.704	0.003	0.003	0.000	0.000	0.000	0.000
185	A	528	VAL	0	-0.022	0.001	27.792	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	529	SER	0	-0.035	-0.030	27.847	0.002	0.002	0.000	0.000	0.000	0.000
187	A	530	LEU	0	0.023	0.005	30.170	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	531	SER	0	-0.005	-0.001	31.049	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	532	GLU	-1	-0.769	-0.881	27.042	0.032	0.032	0.000	0.000	0.000	0.000
190	A	533	PRO	0	0.032	0.013	26.707	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	534	TRP	0	0.051	0.030	22.142	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	535	ARG	1	0.885	0.930	23.650	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	536	ALA	0	0.015	0.015	25.927	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	537	LEU	0	0.011	0.009	20.695	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	538	THR	0	-0.092	-0.041	21.805	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	539	GLN	0	0.033	-0.020	23.608	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	540	ALA	0	-0.031	0.001	26.074	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	541	GLU	-1	-0.807	-0.875	27.531	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	542	LYS	1	0.792	0.887	24.876	0.013	0.013	0.000	0.000	0.000	0.000
200	A	543	GLN	0	-0.088	-0.056	29.390	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	544	GLY	0	0.009	0.024	32.791	0.003	0.003	0.000	0.000	0.000	0.000
202	A	546	GLU	-1	-0.895	-0.916	28.855	-0.037	-0.037	0.000	0.000	0.000	0.000
203	A	547	GLU	-1	-0.960	-0.996	25.253	-0.047	-0.047	0.000	0.000	0.000	0.000
204	A	548	GLN	0	0.002	-0.013	23.782	0.004	0.004	0.000	0.000	0.000	0.000
205	A	549	VAL	0	0.018	0.008	27.529	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	550	MET	0	-0.036	-0.009	25.647	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	551	ARG	1	0.903	0.952	22.068	0.055	0.055	0.000	0.000	0.000	0.000
208	A	552	TYR	0	-0.018	-0.011	15.646	0.010	0.010	0.000	0.000	0.000	0.000
209	A	553	PRO	0	-0.036	-0.026	17.683	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	554	GLU	-1	-0.919	-0.957	19.739	-0.036	-0.036	0.000	0.000	0.000	0.000
211	A	555	PHE	0	-0.017	-0.028	19.778	0.008	0.008	0.000	0.000	0.000	0.000
212	A	556	PRO	0	0.008	0.014	25.231	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	557	SER	0	0.012	-0.020	27.647	0.002	0.002	0.000	0.000	0.000	0.000
214	A	558	LEU	0	-0.015	0.017	24.628	0.002	0.002	0.000	0.000	0.000	0.000
215	A	559	ALA	0	0.016	0.012	28.239	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	560	PRO	0	-0.021	-0.016	28.411	0.002	0.002	0.000	0.000	0.000	0.000
217	A	561	LEU	0	0.013	0.004	24.439	0.001	0.001	0.000	0.000	0.000	0.000
218	A	562	LEU	0	0.011	0.022	28.948	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	563	ARG	1	0.755	0.801	26.672	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	564	THR	0	0.050	0.043	32.563	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	565	TYR	0	-0.026	-0.013	30.805	0.002	0.002	0.000	0.000	0.000	0.000
222	A	566	PRO	0	0.010	0.030	36.179	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	567	LEU	0	0.034	0.010	39.203	0.001	0.001	0.000	0.000	0.000	0.000
224	A	568	ALA	0	-0.034	-0.024	41.922	0.000	0.000	0.000	0.000	0.000	0.000
225	A	569	GLU	-1	-0.928	-0.949	44.151	0.008	0.008	0.000	0.000	0.000	0.000
226	A	570	THR	0	-0.010	-0.012	47.365	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)