FMO DATABASE

FMODB ID: QY3QY

Calculation Name: 3TL8-A-Xray372

Preferred Name:

Target Type:

Ligand Name: phosphothreonine

ligand 3-letter code: TPO

PDB ID: 3TL8

Chain ID: A

ChEMBL ID:

UniProt ID: Q94F62

Base Structure: X-ray

Registration Date: 2023-09-20

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	304
LigandCharge	TPO=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4612986.013255
FMO2-HF: Nuclear repulsion	4489149.763472
FMO2-HF: Total energy	-123836.249783
FMO2-MP2: Total energy	-124189.999967

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:273:GLN)

Summations of interaction energy for fragment #1(A:273:GLN)

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.
-1.372	0.013	-0.013	-0.559	-0.814	0.001

Interaction energy analysis for fragmet #1(A:273:GLN)

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 : -0.023

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	275	LYS	1	0.897	0.957	3.830	-1.091	0.294	-0.013	-0.559	-0.814	0.001
4	A	276	ARG	1	0.961	0.990	5.661	-0.917	-0.917	0.000	0.000	0.000	0.000
5	A	277	PHE	0	-0.010	-0.007	7.489	0.258	0.258	0.000	0.000	0.000	0.000
6	A	278	SER	0	-0.005	0.002	10.962	-0.128	-0.128	0.000	0.000	0.000	0.000
7	A	279	LEU	0	0.085	0.022	13.876	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	280	ARG	1	0.971	0.975	17.026	-0.341	-0.341	0.000	0.000	0.000	0.000
9	A	281	GLU	-1	-0.905	-0.947	12.920	0.882	0.882	0.000	0.000	0.000	0.000
10	A	282	LEU	0	0.060	0.023	14.016	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	283	GLN	0	0.015	0.032	17.723	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	284	VAL	0	-0.065	-0.023	20.361	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	285	ALA	0	-0.003	0.009	18.569	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	286	SER	0	0.004	-0.026	20.650	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	287	ASP	-1	-0.930	-0.952	22.963	0.175	0.175	0.000	0.000	0.000	0.000
16	A	288	ASN	0	-0.090	-0.076	24.365	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	289	PHE	0	0.017	0.016	19.991	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	290	SER	0	0.022	0.029	25.415	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	291	ASN	0	0.032	-0.041	28.392	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	292	LYS	1	0.944	0.981	30.739	-0.139	-0.139	0.000	0.000	0.000	0.000
21	A	293	ASN	0	0.008	-0.011	25.624	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	294	ILE	0	-0.090	0.001	26.293	0.007	0.007	0.000	0.000	0.000	0.000
23	A	295	LEU	0	0.001	-0.008	23.831	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	296	GLY	0	0.036	0.023	26.859	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	297	ARG	1	0.891	0.931	27.207	-0.095	-0.095	0.000	0.000	0.000	0.000
26	A	298	GLY	0	0.066	0.033	28.459	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	299	GLY	0	0.019	0.016	28.839	0.003	0.003	0.000	0.000	0.000	0.000
28	A	300	PHE	0	0.063	0.029	23.235	0.001	0.001	0.000	0.000	0.000	0.000
29	A	301	GLY	0	0.047	0.038	24.264	0.007	0.007	0.000	0.000	0.000	0.000
30	A	302	LYS	1	0.859	0.927	24.151	-0.124	-0.124	0.000	0.000	0.000	0.000
31	A	303	VAL	0	0.042	0.025	21.464	0.012	0.012	0.000	0.000	0.000	0.000
32	A	304	TYR	0	-0.014	-0.003	22.166	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	305	LYS	1	0.966	0.989	21.776	-0.149	-0.149	0.000	0.000	0.000	0.000
34	A	306	GLY	0	0.010	0.002	20.365	0.003	0.003	0.000	0.000	0.000	0.000
35	A	307	ARG	1	0.900	0.953	20.278	-0.234	-0.234	0.000	0.000	0.000	0.000
36	A	308	LEU	0	-0.001	-0.003	13.720	0.020	0.020	0.000	0.000	0.000	0.000
37	A	309	ALA	0	0.018	-0.002	16.650	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	310	ASP	-1	-0.891	-0.911	14.832	0.510	0.510	0.000	0.000	0.000	0.000
39	A	311	GLY	0	-0.023	-0.007	18.167	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	312	THR	0	-0.013	-0.034	15.203	-0.047	-0.047	0.000	0.000	0.000	0.000
41	A	313	LEU	0	-0.050	-0.021	18.199	0.013	0.013	0.000	0.000	0.000	0.000
42	A	314	VAL	0	-0.011	-0.017	15.291	0.008	0.008	0.000	0.000	0.000	0.000
43	A	315	ALA	0	0.010	0.010	18.031	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	316	VAL	0	-0.014	-0.014	16.888	0.014	0.014	0.000	0.000	0.000	0.000
45	A	317	LYS	1	0.851	0.921	17.760	-0.170	-0.170	0.000	0.000	0.000	0.000
46	A	318	ARG	1	0.845	0.914	18.448	-0.155	-0.155	0.000	0.000	0.000	0.000
47	A	319	LEU	0	0.019	-0.003	18.624	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	320	LYS	1	0.843	0.911	21.861	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	321	GLU	-1	-0.924	-0.981	24.095	0.131	0.131	0.000	0.000	0.000	0.000
50	A	322	GLU	-1	-0.990	-0.983	25.987	0.070	0.070	0.000	0.000	0.000	0.000
51	A	323	ARG	1	0.837	0.938	20.674	-0.118	-0.118	0.000	0.000	0.000	0.000
52	A	324	TPO	-2	-1.668	-1.794	24.850	0.128	0.128	0.000	0.000	0.000	0.000
53	A	325	GLN	0	0.052	-0.002	23.715	0.005	0.005	0.000	0.000	0.000	0.000
54	A	326	GLY	0	0.011	0.026	23.008	0.001	0.001	0.000	0.000	0.000	0.000
55	A	327	GLY	0	0.016	-0.011	21.915	0.006	0.006	0.000	0.000	0.000	0.000
56	A	328	GLU	-1	-0.910	-0.964	18.661	0.114	0.114	0.000	0.000	0.000	0.000
57	A	329	LEU	0	0.027	0.019	17.993	0.005	0.005	0.000	0.000	0.000	0.000
58	A	330	GLN	0	-0.011	0.019	18.113	0.007	0.007	0.000	0.000	0.000	0.000
59	A	331	PHE	0	-0.023	-0.027	12.992	0.024	0.024	0.000	0.000	0.000	0.000
60	A	332	GLN	0	-0.053	-0.040	13.432	0.012	0.012	0.000	0.000	0.000	0.000
61	A	333	THR	0	0.055	0.035	13.043	0.019	0.019	0.000	0.000	0.000	0.000
62	A	334	GLU	-1	-0.753	-0.799	13.623	0.194	0.194	0.000	0.000	0.000	0.000
63	A	335	VAL	0	-0.074	-0.047	8.077	0.030	0.030	0.000	0.000	0.000	0.000
64	A	336	GLU	-1	-0.938	-0.975	8.785	0.216	0.216	0.000	0.000	0.000	0.000
65	A	337	MET	0	0.013	0.009	10.191	0.086	0.086	0.000	0.000	0.000	0.000
66	A	338	ILE	0	-0.081	-0.013	6.316	0.032	0.032	0.000	0.000	0.000	0.000
67	A	339	SER	0	-0.064	-0.058	6.794	0.034	0.034	0.000	0.000	0.000	0.000
68	A	340	MET	0	-0.007	0.005	8.650	-0.054	-0.054	0.000	0.000	0.000	0.000
69	A	341	ALA	0	0.072	0.049	12.071	-0.067	-0.067	0.000	0.000	0.000	0.000
70	A	342	VAL	0	-0.090	-0.050	10.386	0.017	0.017	0.000	0.000	0.000	0.000
71	A	343	HIS	0	0.052	0.033	13.352	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	344	ARG	1	0.954	0.967	16.612	-0.079	-0.079	0.000	0.000	0.000	0.000
73	A	345	ASN	0	-0.033	-0.029	18.450	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	346	LEU	0	-0.016	0.018	16.263	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	347	LEU	0	-0.013	0.000	16.239	0.002	0.002	0.000	0.000	0.000	0.000
76	A	348	ARG	1	0.911	0.958	6.983	-0.278	-0.278	0.000	0.000	0.000	0.000
77	A	349	LEU	0	0.008	0.014	9.825	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	350	ARG	1	0.962	0.976	8.758	-0.579	-0.579	0.000	0.000	0.000	0.000
79	A	351	GLY	0	0.000	-0.031	8.538	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	352	PHE	0	0.041	0.045	6.391	0.005	0.005	0.000	0.000	0.000	0.000
81	A	353	CYS	0	-0.069	-0.018	10.390	0.122	0.122	0.000	0.000	0.000	0.000
82	A	354	MET	0	0.049	0.026	11.838	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	355	THR	0	0.000	0.006	14.411	0.004	0.004	0.000	0.000	0.000	0.000
84	A	356	PRO	0	0.041	0.010	17.322	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	357	THR	0	0.034	-0.005	20.257	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	358	GLU	-1	-0.853	-0.914	18.684	0.187	0.187	0.000	0.000	0.000	0.000
87	A	359	ARG	1	0.828	0.920	16.698	-0.135	-0.135	0.000	0.000	0.000	0.000
88	A	360	LEU	0	-0.004	-0.010	15.570	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	361	LEU	0	0.034	0.031	12.564	0.032	0.032	0.000	0.000	0.000	0.000
90	A	362	VAL	0	-0.038	-0.017	12.472	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	363	TYR	0	-0.071	-0.125	13.133	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	364	PRO	0	0.014	0.002	13.710	0.024	0.024	0.000	0.000	0.000	0.000
93	A	365	TYR	0	-0.031	-0.009	16.485	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	366	MET	0	-0.006	0.011	20.211	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	367	ALA	0	-0.020	-0.023	22.524	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	368	ASN	0	-0.035	-0.019	25.662	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	369	GLY	0	0.013	0.020	26.123	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	370	SER	0	0.006	-0.010	26.610	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	371	VAL	0	0.084	0.030	27.454	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	372	ALA	0	-0.012	-0.009	29.936	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	373	SER	0	-0.081	-0.059	29.992	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	374	CYS	0	-0.033	0.004	30.989	0.000	0.000	0.000	0.000	0.000	0.000
103	A	375	LEU	0	-0.041	-0.017	33.835	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	376	ARG	1	0.905	0.955	36.285	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	377	GLU	-1	-0.913	-0.942	35.341	0.060	0.060	0.000	0.000	0.000	0.000
106	A	378	ARG	1	0.702	0.863	35.541	-0.057	-0.057	0.000	0.000	0.000	0.000
107	A	379	PRO	0	0.032	0.017	34.866	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	380	GLU	-1	-0.989	-1.012	37.765	0.080	0.080	0.000	0.000	0.000	0.000
109	A	381	SER	0	0.004	0.003	40.990	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	382	GLN	0	0.029	0.018	33.102	0.002	0.002	0.000	0.000	0.000	0.000
111	A	383	PRO	0	-0.012	-0.014	36.901	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	384	PRO	0	0.029	0.015	37.636	0.003	0.003	0.000	0.000	0.000	0.000
113	A	385	LEU	0	-0.027	-0.004	32.730	0.001	0.001	0.000	0.000	0.000	0.000
114	A	386	ASP	-1	-0.832	-0.935	36.825	0.048	0.048	0.000	0.000	0.000	0.000
115	A	387	TRP	0	0.098	0.056	37.179	0.003	0.003	0.000	0.000	0.000	0.000
116	A	388	PRO	0	0.001	-0.006	37.365	0.001	0.001	0.000	0.000	0.000	0.000
117	A	389	LYS	1	0.921	0.963	32.945	-0.066	-0.066	0.000	0.000	0.000	0.000
118	A	390	ARG	1	0.773	0.873	32.727	-0.050	-0.050	0.000	0.000	0.000	0.000
119	A	391	GLN	0	0.035	0.016	33.494	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	392	ARG	1	0.851	0.939	27.408	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	393	ILE	0	0.030	0.005	28.586	0.002	0.002	0.000	0.000	0.000	0.000
122	A	394	ALA	0	0.018	0.030	28.890	0.002	0.002	0.000	0.000	0.000	0.000
123	A	395	LEU	0	0.037	0.040	29.189	0.000	0.000	0.000	0.000	0.000	0.000
124	A	396	GLY	0	0.009	-0.001	26.198	0.000	0.000	0.000	0.000	0.000	0.000
125	A	397	SER	0	-0.017	-0.038	24.886	0.002	0.002	0.000	0.000	0.000	0.000
126	A	398	ALA	0	0.047	0.032	25.503	0.002	0.002	0.000	0.000	0.000	0.000
127	A	399	ARG	1	0.851	0.920	24.380	-0.051	-0.051	0.000	0.000	0.000	0.000
128	A	400	GLY	0	-0.008	0.001	21.409	0.001	0.001	0.000	0.000	0.000	0.000
129	A	401	LEU	0	0.019	0.003	21.629	0.005	0.005	0.000	0.000	0.000	0.000
130	A	402	ALA	0	0.028	0.009	23.924	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	403	TYR	0	-0.016	-0.009	15.749	0.006	0.006	0.000	0.000	0.000	0.000
132	A	404	LEU	0	-0.012	-0.010	18.079	0.003	0.003	0.000	0.000	0.000	0.000
133	A	405	HIS	0	-0.076	-0.042	20.864	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	406	ASP	-1	-0.890	-0.945	24.022	0.028	0.028	0.000	0.000	0.000	0.000
135	A	407	HIS	0	-0.065	-0.042	20.654	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	408	CYS	0	-0.077	-0.012	17.809	0.018	0.018	0.000	0.000	0.000	0.000
137	A	409	ASP	-1	-0.930	-0.933	17.932	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	410	PRO	0	-0.020	-0.039	17.069	0.012	0.012	0.000	0.000	0.000	0.000
139	A	411	LYS	1	0.925	0.985	19.283	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	412	ILE	0	-0.015	-0.021	16.261	0.005	0.005	0.000	0.000	0.000	0.000
141	A	413	ILE	0	-0.037	0.000	20.675	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	414	HIS	0	-0.045	-0.048	20.419	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	415	ARG	1	0.787	0.838	22.536	-0.052	-0.052	0.000	0.000	0.000	0.000
144	A	416	ASP	-1	-0.855	-0.918	23.993	0.076	0.076	0.000	0.000	0.000	0.000
145	A	417	VAL	0	0.024	0.022	25.301	0.005	0.005	0.000	0.000	0.000	0.000
146	A	418	LYS	1	0.870	0.924	27.017	-0.082	-0.082	0.000	0.000	0.000	0.000
147	A	419	ALA	0	0.057	0.030	27.974	0.006	0.006	0.000	0.000	0.000	0.000
148	A	420	ALA	0	-0.051	-0.045	27.950	0.004	0.004	0.000	0.000	0.000	0.000
149	A	421	ASN	0	-0.089	-0.047	23.445	0.011	0.011	0.000	0.000	0.000	0.000
150	A	422	ILE	0	0.017	0.020	23.607	0.004	0.004	0.000	0.000	0.000	0.000
151	A	423	LEU	0	-0.021	-0.021	20.651	0.000	0.000	0.000	0.000	0.000	0.000
152	A	424	LEU	0	0.044	0.031	24.169	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	425	ASP	-1	-0.840	-0.921	22.399	0.109	0.109	0.000	0.000	0.000	0.000
154	A	426	GLU	-1	-0.931	-0.993	24.335	0.104	0.104	0.000	0.000	0.000	0.000
155	A	427	GLU	-1	-0.948	-0.963	26.230	0.084	0.084	0.000	0.000	0.000	0.000
156	A	428	PHE	0	-0.084	-0.052	27.568	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	429	GLU	-1	-0.853	-0.909	24.118	0.065	0.065	0.000	0.000	0.000	0.000
158	A	430	ALA	0	-0.021	-0.010	24.768	0.005	0.005	0.000	0.000	0.000	0.000
159	A	431	VAL	0	-0.025	0.003	19.216	0.000	0.000	0.000	0.000	0.000	0.000
160	A	432	VAL	0	0.007	-0.005	21.102	0.001	0.001	0.000	0.000	0.000	0.000
161	A	433	GLY	0	-0.002	-0.026	19.325	0.008	0.008	0.000	0.000	0.000	0.000
162	A	434	ASP	-1	-0.901	-0.943	18.395	0.136	0.136	0.000	0.000	0.000	0.000
163	A	435	PHE	0	0.046	0.011	15.885	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	436	GLY	0	0.006	0.012	17.721	0.001	0.001	0.000	0.000	0.000	0.000
165	A	437	LEU	0	-0.015	-0.016	18.817	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	438	ALA	0	-0.006	0.024	18.054	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	439	LYS	1	0.867	0.948	20.031	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	440	LEU	0	-0.006	-0.001	15.765	0.003	0.003	0.000	0.000	0.000	0.000
169	A	441	MET	0	-0.061	0.003	20.273	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	442	ASP	-1	-0.829	-0.920	22.879	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	443	TYR	0	-0.058	-0.031	23.115	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	444	LYS	1	0.847	0.916	25.088	0.030	0.030	0.000	0.000	0.000	0.000
173	A	445	ASP	-1	-0.905	-0.935	27.632	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	446	TPO	-2	-1.846	-1.928	29.540	0.006	0.006	0.000	0.000	0.000	0.000
175	A	447	HIS	1	0.737	0.816	30.283	0.002	0.002	0.000	0.000	0.000	0.000
176	A	448	VAL	0	0.038	0.009	25.369	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	449	TPO	-2	-1.818	-1.889	28.636	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	450	TPO	-2	-1.657	-1.772	24.354	0.068	0.068	0.000	0.000	0.000	0.000
179	A	451	ALA	0	0.014	-0.010	27.838	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	452	VAL	0	0.010	0.023	28.658	0.004	0.004	0.000	0.000	0.000	0.000
181	A	453	ARG	1	0.782	0.874	24.573	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	454	GLY	0	0.081	0.034	27.494	0.000	0.000	0.000	0.000	0.000	0.000
183	A	455	THR	0	-0.055	-0.014	28.460	0.001	0.001	0.000	0.000	0.000	0.000
184	A	456	ILE	0	0.065	0.024	30.882	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	457	GLY	0	0.007	-0.002	34.590	0.002	0.002	0.000	0.000	0.000	0.000
186	A	458	HIS	1	0.784	0.882	31.235	-0.055	-0.055	0.000	0.000	0.000	0.000
187	A	459	ILE	0	-0.006	0.010	30.941	0.001	0.001	0.000	0.000	0.000	0.000
188	A	460	ALA	0	0.028	0.034	32.958	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	461	PRO	0	0.030	0.014	34.947	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	462	GLU	-1	-0.696	-0.849	34.962	0.024	0.024	0.000	0.000	0.000	0.000
191	A	463	TYR	0	-0.041	-0.026	28.473	0.001	0.001	0.000	0.000	0.000	0.000
192	A	464	LEU	0	-0.041	-0.031	34.198	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	465	SER	0	-0.063	-0.022	36.068	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	466	THR	0	-0.042	-0.027	35.915	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	467	GLY	0	0.010	0.011	32.915	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	468	LYS	1	0.943	0.972	31.643	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	469	SER	0	-0.067	-0.019	27.792	0.003	0.003	0.000	0.000	0.000	0.000
198	A	470	SER	0	0.128	0.027	28.409	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	471	GLU	-1	-0.775	-0.904	26.926	0.031	0.031	0.000	0.000	0.000	0.000
200	A	472	LYS	1	0.889	0.954	28.035	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	473	THR	0	0.034	0.011	28.551	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	474	ASP	-1	-0.740	-0.838	25.054	0.069	0.069	0.000	0.000	0.000	0.000
203	A	475	VAL	0	-0.038	-0.029	28.572	0.002	0.002	0.000	0.000	0.000	0.000
204	A	476	PHE	0	-0.003	0.014	31.325	0.000	0.000	0.000	0.000	0.000	0.000
205	A	477	GLY	0	0.004	-0.005	30.456	0.000	0.000	0.000	0.000	0.000	0.000
206	A	478	TYR	0	-0.033	-0.056	28.897	0.001	0.001	0.000	0.000	0.000	0.000
207	A	479	GLY	0	0.047	0.014	31.147	0.000	0.000	0.000	0.000	0.000	0.000
208	A	480	VAL	0	-0.003	-0.009	34.249	0.000	0.000	0.000	0.000	0.000	0.000
209	A	481	MET	0	-0.062	-0.011	29.143	0.001	0.001	0.000	0.000	0.000	0.000
210	A	482	LEU	0	0.011	-0.001	33.003	0.001	0.001	0.000	0.000	0.000	0.000
211	A	483	LEU	0	0.024	0.022	35.111	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	484	GLU	-1	-0.810	-0.912	32.923	0.061	0.061	0.000	0.000	0.000	0.000
213	A	485	LEU	0	-0.046	-0.025	32.203	0.001	0.001	0.000	0.000	0.000	0.000
214	A	486	ILE	0	-0.013	-0.002	35.802	0.000	0.000	0.000	0.000	0.000	0.000
215	A	487	THR	0	0.000	0.016	39.410	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	488	GLY	0	-0.005	-0.011	38.267	0.000	0.000	0.000	0.000	0.000	0.000
217	A	489	GLN	0	-0.102	-0.039	38.975	0.000	0.000	0.000	0.000	0.000	0.000
218	A	490	ARG	1	0.914	0.949	33.366	-0.065	-0.065	0.000	0.000	0.000	0.000
219	A	491	ALA	0	0.048	0.005	36.024	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	492	PHE	0	-0.031	-0.009	37.567	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	493	ASP	-1	-0.822	-0.916	39.390	0.048	0.048	0.000	0.000	0.000	0.000
222	A	494	LEU	0	0.054	0.006	39.637	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	495	ALA	0	-0.028	-0.001	41.650	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	496	ARG	1	0.871	0.918	42.983	-0.041	-0.041	0.000	0.000	0.000	0.000
225	A	497	LEU	0	0.058	0.030	45.676	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	498	ALA	0	-0.021	0.010	46.326	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	499	ASN	0	-0.025	-0.023	46.061	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	500	ASP	-1	-0.911	-0.909	49.536	0.028	0.028	0.000	0.000	0.000	0.000
229	A	501	ASP	-1	-1.004	-1.004	51.843	0.024	0.024	0.000	0.000	0.000	0.000
230	A	502	ASP	-1	-1.006	-1.019	52.104	0.020	0.020	0.000	0.000	0.000	0.000
231	A	503	VAL	0	-0.049	-0.014	49.555	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	504	MET	0	0.021	0.002	45.358	0.002	0.002	0.000	0.000	0.000	0.000
233	A	505	LEU	0	0.036	0.003	40.684	0.000	0.000	0.000	0.000	0.000	0.000
234	A	506	LEU	0	0.009	-0.005	40.403	0.000	0.000	0.000	0.000	0.000	0.000
235	A	507	ASP	-1	-0.921	-0.959	44.417	0.020	0.020	0.000	0.000	0.000	0.000
236	A	508	TRP	0	0.011	0.009	45.156	0.000	0.000	0.000	0.000	0.000	0.000
237	A	509	VAL	0	0.015	0.002	43.214	0.000	0.000	0.000	0.000	0.000	0.000
238	A	510	LYS	1	0.953	0.978	46.345	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	511	GLY	0	0.004	0.002	47.718	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	512	LEU	0	-0.021	-0.022	47.949	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	513	LEU	0	0.012	0.014	45.734	0.000	0.000	0.000	0.000	0.000	0.000
242	A	514	LYS	1	0.890	0.947	49.201	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	515	GLU	-1	-0.934	-0.980	52.283	0.018	0.018	0.000	0.000	0.000	0.000
244	A	516	LYS	1	0.920	0.967	52.023	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	517	LYS	1	0.902	0.981	52.958	-0.022	-0.022	0.000	0.000	0.000	0.000
246	A	518	LEU	0	0.080	0.013	46.867	0.001	0.001	0.000	0.000	0.000	0.000
247	A	519	GLU	-1	-0.941	-0.947	48.406	0.033	0.033	0.000	0.000	0.000	0.000
248	A	520	ALA	0	-0.059	-0.036	49.505	0.001	0.001	0.000	0.000	0.000	0.000
249	A	521	LEU	0	-0.068	-0.034	44.065	0.001	0.001	0.000	0.000	0.000	0.000
250	A	522	VAL	0	-0.012	0.001	43.512	0.002	0.002	0.000	0.000	0.000	0.000
251	A	523	ASP	-1	-0.730	-0.853	40.252	0.051	0.051	0.000	0.000	0.000	0.000
252	A	524	VAL	0	0.040	0.019	43.255	0.000	0.000	0.000	0.000	0.000	0.000
253	A	525	ASP	-1	-0.805	-0.877	42.139	0.052	0.052	0.000	0.000	0.000	0.000
254	A	526	LEU	0	-0.132	-0.050	40.042	0.001	0.001	0.000	0.000	0.000	0.000
255	A	527	GLN	0	-0.078	-0.055	43.708	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	528	GLY	0	0.050	0.027	47.436	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	529	ASN	0	-0.094	-0.030	43.689	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	530	TYR	0	0.009	-0.020	43.604	0.002	0.002	0.000	0.000	0.000	0.000
259	A	531	LYS	1	0.945	0.993	44.649	-0.030	-0.030	0.000	0.000	0.000	0.000
260	A	532	ASP	-1	-0.852	-0.947	45.507	0.030	0.030	0.000	0.000	0.000	0.000
261	A	533	GLU	-1	-0.978	-0.984	46.217	0.024	0.024	0.000	0.000	0.000	0.000
262	A	534	GLU	-1	-0.906	-0.966	41.647	0.036	0.036	0.000	0.000	0.000	0.000
263	A	535	VAL	0	0.030	0.007	41.896	0.001	0.001	0.000	0.000	0.000	0.000
264	A	536	GLU	-1	-0.922	-0.965	42.479	0.025	0.025	0.000	0.000	0.000	0.000
265	A	537	GLN	0	0.018	0.013	41.698	0.001	0.001	0.000	0.000	0.000	0.000
266	A	538	LEU	0	-0.007	-0.001	35.764	0.001	0.001	0.000	0.000	0.000	0.000
267	A	539	ILE	0	0.005	-0.009	39.129	0.001	0.001	0.000	0.000	0.000	0.000
268	A	540	GLN	0	-0.012	-0.003	41.442	0.000	0.000	0.000	0.000	0.000	0.000
269	A	541	VAL	0	0.032	0.020	35.549	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	542	ALA	0	0.004	0.000	37.219	0.000	0.000	0.000	0.000	0.000	0.000
271	A	543	LEU	0	-0.035	-0.019	38.285	0.000	0.000	0.000	0.000	0.000	0.000
272	A	544	LEU	0	0.025	0.023	39.347	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	545	CYS	0	-0.061	-0.023	34.971	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	546	THR	0	-0.051	-0.036	36.177	0.000	0.000	0.000	0.000	0.000	0.000
275	A	547	GLN	0	-0.020	-0.010	38.375	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	548	SER	0	0.003	-0.011	39.415	0.001	0.001	0.000	0.000	0.000	0.000
277	A	549	SER	0	0.023	0.004	40.339	0.000	0.000	0.000	0.000	0.000	0.000
278	A	550	PRO	0	0.042	0.011	35.779	0.001	0.001	0.000	0.000	0.000	0.000
279	A	551	MET	0	-0.028	-0.034	36.475	0.002	0.002	0.000	0.000	0.000	0.000
280	A	552	GLU	-1	-0.877	-0.904	38.794	0.011	0.011	0.000	0.000	0.000	0.000
281	A	553	ARG	1	0.667	0.819	34.356	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	554	PRO	0	0.008	0.015	35.290	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	555	LYS	1	0.960	0.968	30.899	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	556	MET	0	0.040	0.035	27.432	0.000	0.000	0.000	0.000	0.000	0.000
285	A	557	SER	0	-0.004	0.001	28.640	0.001	0.001	0.000	0.000	0.000	0.000
286	A	558	GLU	-1	-0.875	-0.951	29.986	0.018	0.018	0.000	0.000	0.000	0.000
287	A	559	VAL	0	0.019	0.016	31.694	0.000	0.000	0.000	0.000	0.000	0.000
288	A	560	VAL	0	-0.040	-0.023	27.972	0.001	0.001	0.000	0.000	0.000	0.000
289	A	561	ARG	1	0.889	0.941	30.021	-0.027	-0.027	0.000	0.000	0.000	0.000
290	A	562	MET	0	0.011	0.015	34.162	0.000	0.000	0.000	0.000	0.000	0.000
291	A	563	LEU	0	-0.068	-0.034	31.985	0.000	0.000	0.000	0.000	0.000	0.000
292	A	564	GLU	-1	-0.926	-0.961	30.948	0.035	0.035	0.000	0.000	0.000	0.000
293	A	565	GLY	0	-0.021	-0.011	35.230	0.000	0.000	0.000	0.000	0.000	0.000
294	A	566	ASP	-1	-0.991	-0.979	37.820	0.016	0.016	0.000	0.000	0.000	0.000
295	A	567	GLY	0	0.057	0.024	38.626	0.001	0.001	0.000	0.000	0.000	0.000
296	A	568	LEU	0	-0.025	-0.011	40.114	0.000	0.000	0.000	0.000	0.000	0.000
297	A	569	ALA	0	-0.007	-0.009	41.721	0.000	0.000	0.000	0.000	0.000	0.000
298	A	570	GLU	-1	-0.823	-0.915	43.968	0.016	0.016	0.000	0.000	0.000	0.000
299	A	571	ARG	1	0.969	0.999	38.153	-0.019	-0.019	0.000	0.000	0.000	0.000
300	A	572	TRP	0	-0.019	-0.024	43.426	0.000	0.000	0.000	0.000	0.000	0.000
301	A	573	GLU	-1	-0.981	-0.989	45.219	0.012	0.012	0.000	0.000	0.000	0.000
302	A	574	GLU	-1	-1.020	-1.020	44.472	0.011	0.011	0.000	0.000	0.000	0.000
303	A	575	TRP	0	-0.091	-0.018	44.331	0.000	0.000	0.000	0.000	0.000	0.000
304	A	576	GLN	0	-0.049	-0.026	46.947	-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:273:GLN)