FMO DATABASE

FMODB ID: YZ6G2

Calculation Name: 4K51-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4K51

Chain ID: A

ChEMBL ID:

UniProt ID: P38249

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2622429.006043
FMO2-HF: Nuclear repulsion	2536551.602441
FMO2-HF: Total energy	-85877.403602
FMO2-MP2: Total energy	-86132.845019

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:278:THR)

Summations of interaction energy for fragment #1(A:278:THR)

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.
-8.392	-4.041	4.794	-3.156	-5.987	-0.028

Interaction energy analysis for fragmet #1(A:278:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.007

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	280	ALA	0	0.057	0.032	2.273	-2.173	-0.325	1.777	-1.356	-2.268	-0.005
4	A	281	ASN	0	0.038	-0.012	2.373	-6.871	-4.698	3.017	-1.722	-3.466	-0.023
5	A	282	TYR	0	-0.015	0.003	4.149	1.365	1.695	0.000	-0.078	-0.253	0.000
6	A	283	TYR	0	0.040	0.005	6.048	0.656	0.656	0.000	0.000	0.000	0.000
7	A	284	GLU	-1	-0.787	-0.860	6.851	-2.833	-2.833	0.000	0.000	0.000	0.000
8	A	285	ASN	0	-0.011	-0.010	7.961	0.343	0.343	0.000	0.000	0.000	0.000
9	A	286	LEU	0	-0.006	0.003	9.735	0.264	0.264	0.000	0.000	0.000	0.000
10	A	287	VAL	0	0.012	0.013	11.161	0.153	0.153	0.000	0.000	0.000	0.000
11	A	288	LYS	1	0.845	0.910	10.229	1.699	1.699	0.000	0.000	0.000	0.000
12	A	289	VAL	0	0.011	0.009	13.546	0.100	0.100	0.000	0.000	0.000	0.000
13	A	290	PHE	0	0.032	0.007	14.747	0.083	0.083	0.000	0.000	0.000	0.000
14	A	291	PHE	0	-0.024	0.011	17.536	0.044	0.044	0.000	0.000	0.000	0.000
15	A	292	VAL	0	-0.012	-0.017	18.389	0.040	0.040	0.000	0.000	0.000	0.000
16	A	293	SER	0	-0.077	-0.050	19.423	0.046	0.046	0.000	0.000	0.000	0.000
17	A	294	GLY	0	0.013	0.024	21.964	0.032	0.032	0.000	0.000	0.000	0.000
18	A	295	ASP	-1	-0.808	-0.885	20.897	-0.157	-0.157	0.000	0.000	0.000	0.000
19	A	296	PRO	0	0.025	0.000	20.490	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	297	LEU	0	0.054	0.027	20.374	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	298	LEU	0	-0.032	-0.004	18.119	0.003	0.003	0.000	0.000	0.000	0.000
22	A	299	HIS	0	-0.019	0.006	16.170	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	300	THR	0	0.034	0.011	15.421	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	301	THR	0	-0.027	-0.024	15.571	0.000	0.000	0.000	0.000	0.000	0.000
25	A	302	ALA	0	-0.021	-0.017	11.851	0.003	0.003	0.000	0.000	0.000	0.000
26	A	303	TRP	0	0.006	0.005	11.239	-0.169	-0.169	0.000	0.000	0.000	0.000
27	A	304	LYS	1	0.879	0.943	12.263	0.163	0.163	0.000	0.000	0.000	0.000
28	A	305	LYS	1	0.835	0.929	10.762	0.070	0.070	0.000	0.000	0.000	0.000
29	A	306	PHE	0	-0.012	-0.010	5.971	0.004	0.004	0.000	0.000	0.000	0.000
30	A	307	TYR	0	-0.003	-0.010	8.593	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	308	LYS	1	0.840	0.908	11.334	0.231	0.231	0.000	0.000	0.000	0.000
32	A	309	LEU	0	-0.009	-0.001	5.375	0.075	0.075	0.000	0.000	0.000	0.000
33	A	310	TYR	0	-0.061	-0.051	8.225	0.115	0.115	0.000	0.000	0.000	0.000
34	A	311	SER	0	0.001	-0.019	9.086	0.087	0.087	0.000	0.000	0.000	0.000
35	A	312	THR	0	-0.071	-0.029	9.291	0.106	0.106	0.000	0.000	0.000	0.000
36	A	313	ASN	0	-0.031	-0.008	6.244	0.159	0.159	0.000	0.000	0.000	0.000
37	A	314	PRO	0	0.010	-0.003	9.759	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	315	ARG	1	0.871	0.926	9.416	0.509	0.509	0.000	0.000	0.000	0.000
39	A	316	ALA	0	0.025	0.034	11.689	-0.084	-0.084	0.000	0.000	0.000	0.000
40	A	317	THR	0	0.030	0.019	13.031	0.096	0.096	0.000	0.000	0.000	0.000
41	A	318	GLU	-1	-0.804	-0.898	15.906	-0.312	-0.312	0.000	0.000	0.000	0.000
42	A	319	GLU	-1	-0.901	-0.949	18.111	-0.447	-0.447	0.000	0.000	0.000	0.000
43	A	320	GLU	-1	-0.799	-0.837	12.385	-1.077	-1.077	0.000	0.000	0.000	0.000
44	A	321	PHE	0	0.012	0.000	13.850	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	322	LYS	1	0.865	0.927	16.669	0.297	0.297	0.000	0.000	0.000	0.000
46	A	323	THR	0	-0.012	0.000	17.131	0.025	0.025	0.000	0.000	0.000	0.000
47	A	324	TYR	0	-0.072	-0.064	10.786	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	325	SER	0	0.025	0.008	15.947	0.023	0.023	0.000	0.000	0.000	0.000
49	A	326	SER	0	-0.010	-0.014	18.435	0.050	0.050	0.000	0.000	0.000	0.000
50	A	327	THR	0	-0.021	-0.028	17.151	0.013	0.013	0.000	0.000	0.000	0.000
51	A	328	ILE	0	-0.034	-0.009	14.489	0.026	0.026	0.000	0.000	0.000	0.000
52	A	329	PHE	0	0.023	-0.002	18.626	0.033	0.033	0.000	0.000	0.000	0.000
53	A	330	LEU	0	0.037	0.034	22.326	0.026	0.026	0.000	0.000	0.000	0.000
54	A	331	SER	0	0.026	0.028	20.066	0.011	0.011	0.000	0.000	0.000	0.000
55	A	332	ALA	0	-0.050	-0.005	22.052	0.021	0.021	0.000	0.000	0.000	0.000
56	A	333	ILE	0	0.011	0.006	23.735	0.022	0.022	0.000	0.000	0.000	0.000
57	A	334	SER	0	-0.050	-0.043	24.721	0.012	0.012	0.000	0.000	0.000	0.000
58	A	335	THR	0	-0.057	-0.043	23.945	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	336	GLN	0	0.028	0.015	26.138	0.001	0.001	0.000	0.000	0.000	0.000
60	A	337	LEU	0	0.003	-0.006	29.120	0.002	0.002	0.000	0.000	0.000	0.000
61	A	338	ASP	-1	-0.790	-0.894	29.346	-0.115	-0.115	0.000	0.000	0.000	0.000
62	A	339	GLU	-1	-0.896	-0.925	30.618	-0.094	-0.094	0.000	0.000	0.000	0.000
63	A	340	ILE	0	0.001	-0.012	32.672	0.005	0.005	0.000	0.000	0.000	0.000
64	A	341	PRO	0	0.030	0.030	31.537	0.007	0.007	0.000	0.000	0.000	0.000
65	A	342	SER	0	-0.034	-0.025	34.855	0.005	0.005	0.000	0.000	0.000	0.000
66	A	343	ILE	0	-0.043	-0.028	36.528	0.005	0.005	0.000	0.000	0.000	0.000
67	A	344	GLY	0	0.004	0.007	34.943	0.002	0.002	0.000	0.000	0.000	0.000
68	A	345	TYR	0	-0.028	-0.013	27.973	0.003	0.003	0.000	0.000	0.000	0.000
69	A	346	ASP	-1	-0.701	-0.834	26.726	-0.060	-0.060	0.000	0.000	0.000	0.000
70	A	347	PRO	0	0.008	0.000	25.036	0.016	0.016	0.000	0.000	0.000	0.000
71	A	348	HIS	1	0.810	0.883	22.331	0.121	0.121	0.000	0.000	0.000	0.000
72	A	349	LEU	0	0.011	0.014	21.892	0.008	0.008	0.000	0.000	0.000	0.000
73	A	350	ARG	1	0.922	0.952	19.215	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	351	MET	0	0.043	0.029	17.055	0.034	0.034	0.000	0.000	0.000	0.000
75	A	352	TYR	0	0.007	-0.024	17.763	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	353	ARG	1	0.999	0.999	18.822	-0.229	-0.229	0.000	0.000	0.000	0.000
77	A	354	LEU	0	-0.039	-0.010	12.221	0.051	0.051	0.000	0.000	0.000	0.000
78	A	355	LEU	0	-0.004	0.000	13.440	0.015	0.015	0.000	0.000	0.000	0.000
79	A	356	ASN	0	-0.121	-0.059	15.334	0.024	0.024	0.000	0.000	0.000	0.000
80	A	357	LEU	0	0.012	0.005	17.396	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	358	ASP	-1	-0.913	-0.958	20.462	0.122	0.122	0.000	0.000	0.000	0.000
82	A	359	ALA	0	-0.036	-0.020	23.838	0.003	0.003	0.000	0.000	0.000	0.000
83	A	360	LYS	1	0.908	0.960	24.076	0.046	0.046	0.000	0.000	0.000	0.000
84	A	361	PRO	0	-0.026	0.003	21.933	0.003	0.003	0.000	0.000	0.000	0.000
85	A	362	THR	0	0.033	-0.002	24.730	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	363	ARG	1	0.741	0.824	26.119	0.151	0.151	0.000	0.000	0.000	0.000
87	A	364	LYS	1	0.928	0.960	26.853	0.077	0.077	0.000	0.000	0.000	0.000
88	A	365	GLU	-1	-0.885	-0.927	26.443	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	366	MET	0	-0.044	-0.002	20.465	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	367	LEU	0	0.036	0.010	23.103	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	368	GLN	0	0.003	-0.008	25.516	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	369	SER	0	-0.031	-0.031	21.972	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	370	ILE	0	-0.053	-0.032	20.267	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	371	ILE	0	-0.008	0.000	22.591	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	372	GLU	-1	-0.865	-0.924	25.802	-0.071	-0.071	0.000	0.000	0.000	0.000
96	A	373	ASP	-1	-0.818	-0.853	19.060	-0.158	-0.158	0.000	0.000	0.000	0.000
97	A	374	GLU	-1	-0.887	-0.947	21.813	-0.177	-0.177	0.000	0.000	0.000	0.000
98	A	375	SER	0	-0.051	-0.041	18.021	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	376	ILE	0	-0.016	0.006	17.310	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	377	TYR	0	0.083	0.021	19.725	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	378	GLY	0	0.015	0.014	23.277	0.003	0.003	0.000	0.000	0.000	0.000
102	A	379	LYS	1	0.734	0.847	18.997	0.260	0.260	0.000	0.000	0.000	0.000
103	A	380	VAL	0	-0.010	-0.005	21.727	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	381	ASP	-1	-0.762	-0.825	23.207	-0.286	-0.286	0.000	0.000	0.000	0.000
105	A	382	GLU	-1	-0.806	-0.898	25.798	-0.184	-0.184	0.000	0.000	0.000	0.000
106	A	383	GLU	-1	-0.804	-0.895	29.138	-0.222	-0.222	0.000	0.000	0.000	0.000
107	A	384	LEU	0	-0.011	-0.009	24.087	0.004	0.004	0.000	0.000	0.000	0.000
108	A	385	LYS	1	0.791	0.895	26.527	0.199	0.199	0.000	0.000	0.000	0.000
109	A	386	GLU	-1	-0.787	-0.880	29.913	-0.152	-0.152	0.000	0.000	0.000	0.000
110	A	387	LEU	0	-0.009	-0.008	28.645	0.007	0.007	0.000	0.000	0.000	0.000
111	A	388	TYR	0	0.015	-0.007	29.211	0.005	0.005	0.000	0.000	0.000	0.000
112	A	389	ASP	-1	-0.852	-0.916	31.226	-0.103	-0.103	0.000	0.000	0.000	0.000
113	A	390	ILE	0	0.020	-0.001	34.670	0.007	0.007	0.000	0.000	0.000	0.000
114	A	391	ILE	0	-0.049	-0.030	31.206	0.005	0.005	0.000	0.000	0.000	0.000
115	A	392	GLU	-1	-0.845	-0.875	30.910	-0.135	-0.135	0.000	0.000	0.000	0.000
116	A	393	VAL	0	-0.092	-0.038	34.417	0.007	0.007	0.000	0.000	0.000	0.000
117	A	394	ASN	0	-0.075	-0.041	37.205	0.013	0.013	0.000	0.000	0.000	0.000
118	A	395	PHE	0	-0.007	0.000	37.817	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	396	ASP	-1	-0.815	-0.914	39.888	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	397	VAL	0	-0.014	-0.001	42.685	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	398	ASP	-1	-0.862	-0.929	43.983	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	399	THR	0	-0.023	-0.030	43.006	0.001	0.001	0.000	0.000	0.000	0.000
123	A	400	VAL	0	0.002	-0.003	39.031	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	401	LYS	1	0.809	0.920	40.051	0.098	0.098	0.000	0.000	0.000	0.000
125	A	402	GLN	0	0.052	0.014	41.290	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	403	GLN	0	-0.022	0.011	39.094	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	404	LEU	0	0.013	-0.001	34.856	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	405	GLU	-1	-0.942	-0.971	37.090	-0.131	-0.131	0.000	0.000	0.000	0.000
129	A	406	ASN	0	0.007	-0.015	38.377	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	407	LEU	0	-0.008	0.015	31.921	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	408	LEU	0	0.039	0.012	32.435	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	409	VAL	0	-0.016	0.018	33.058	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	410	LYS	1	0.791	0.889	32.200	0.163	0.163	0.000	0.000	0.000	0.000
134	A	411	LEU	0	-0.006	-0.015	27.763	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	412	SER	0	-0.015	-0.034	28.431	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	413	SER	0	-0.066	-0.016	29.305	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	414	LYS	1	0.751	0.877	24.775	0.257	0.257	0.000	0.000	0.000	0.000
138	A	415	THR	0	0.012	-0.009	20.792	0.005	0.005	0.000	0.000	0.000	0.000
139	A	416	TYR	0	-0.019	-0.042	19.925	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	417	PHE	0	0.033	0.007	21.384	0.002	0.002	0.000	0.000	0.000	0.000
141	A	418	SER	0	0.034	0.008	24.288	0.004	0.004	0.000	0.000	0.000	0.000
142	A	419	GLN	0	-0.043	-0.022	18.569	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	420	TYR	0	0.002	-0.038	18.758	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	421	ILE	0	0.003	0.020	25.150	0.024	0.024	0.000	0.000	0.000	0.000
145	A	422	ALA	0	0.007	0.006	28.489	0.017	0.017	0.000	0.000	0.000	0.000
146	A	423	PRO	0	0.032	0.020	25.575	0.015	0.015	0.000	0.000	0.000	0.000
147	A	424	LEU	0	0.031	0.009	28.256	0.015	0.015	0.000	0.000	0.000	0.000
148	A	425	ARG	1	0.879	0.939	29.783	0.201	0.201	0.000	0.000	0.000	0.000
149	A	426	ASP	-1	-0.832	-0.908	31.823	-0.164	-0.164	0.000	0.000	0.000	0.000
150	A	427	VAL	0	-0.041	-0.006	29.555	0.015	0.015	0.000	0.000	0.000	0.000
151	A	428	ILE	0	-0.005	-0.004	32.760	0.013	0.013	0.000	0.000	0.000	0.000
152	A	429	MET	0	-0.001	0.001	35.308	0.008	0.008	0.000	0.000	0.000	0.000
153	A	430	ARG	1	0.792	0.878	35.445	0.127	0.127	0.000	0.000	0.000	0.000
154	A	431	ARG	1	0.870	0.925	33.639	0.126	0.126	0.000	0.000	0.000	0.000
155	A	432	VAL	0	0.003	-0.002	38.295	0.008	0.008	0.000	0.000	0.000	0.000
156	A	433	PHE	0	0.007	-0.008	39.319	0.008	0.008	0.000	0.000	0.000	0.000
157	A	434	VAL	0	-0.010	0.004	39.696	0.006	0.006	0.000	0.000	0.000	0.000
158	A	435	ALA	0	0.039	0.038	42.441	0.006	0.006	0.000	0.000	0.000	0.000
159	A	436	ALA	0	-0.014	-0.012	44.457	0.004	0.004	0.000	0.000	0.000	0.000
160	A	437	SER	0	-0.076	-0.062	45.425	0.005	0.005	0.000	0.000	0.000	0.000
161	A	438	GLN	0	-0.023	-0.008	43.842	0.004	0.004	0.000	0.000	0.000	0.000
162	A	439	LYS	1	0.808	0.921	48.799	0.075	0.075	0.000	0.000	0.000	0.000
163	A	440	PHE	0	-0.032	-0.019	48.923	0.001	0.001	0.000	0.000	0.000	0.000
164	A	441	THR	0	0.000	0.006	52.199	0.001	0.001	0.000	0.000	0.000	0.000
165	A	442	THR	0	0.004	-0.007	54.185	0.000	0.000	0.000	0.000	0.000	0.000
166	A	443	VAL	0	-0.002	0.025	50.818	0.001	0.001	0.000	0.000	0.000	0.000
167	A	444	SER	0	0.017	0.011	53.857	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	445	GLN	0	-0.013	-0.045	50.112	0.001	0.001	0.000	0.000	0.000	0.000
169	A	446	SER	0	-0.043	-0.015	49.793	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	447	GLU	-1	-0.915	-0.967	50.328	-0.071	-0.071	0.000	0.000	0.000	0.000
171	A	448	LEU	0	0.030	0.017	46.566	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	449	TYR	0	-0.009	-0.064	45.581	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	450	LYS	1	0.944	0.995	45.308	0.085	0.085	0.000	0.000	0.000	0.000
174	A	451	LEU	0	-0.033	-0.015	45.476	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	452	ALA	0	0.032	0.012	41.956	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	453	THR	0	-0.044	-0.035	40.992	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	454	LEU	0	-0.019	-0.001	36.223	0.004	0.004	0.000	0.000	0.000	0.000
178	A	455	PRO	0	0.017	0.016	38.716	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	456	ALA	0	0.028	-0.005	36.367	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	457	PRO	0	-0.019	-0.004	32.451	0.004	0.004	0.000	0.000	0.000	0.000
181	A	458	LEU	0	-0.066	-0.034	31.511	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	459	ASP	-1	-0.914	-0.942	35.171	-0.149	-0.149	0.000	0.000	0.000	0.000
183	A	460	LEU	0	-0.003	-0.020	36.347	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	461	SER	0	0.027	0.024	39.634	0.009	0.009	0.000	0.000	0.000	0.000
185	A	462	ALA	0	0.016	-0.004	42.647	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	463	TRP	0	0.017	0.009	41.544	0.006	0.006	0.000	0.000	0.000	0.000
187	A	464	ASP	-1	-0.869	-0.940	38.912	-0.139	-0.139	0.000	0.000	0.000	0.000
188	A	465	ILE	0	-0.039	-0.014	40.065	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	466	GLU	-1	-0.789	-0.847	41.859	-0.083	-0.083	0.000	0.000	0.000	0.000
190	A	467	LYS	1	0.957	0.976	37.295	0.138	0.138	0.000	0.000	0.000	0.000
191	A	468	SER	0	-0.006	-0.001	36.669	0.003	0.003	0.000	0.000	0.000	0.000
192	A	469	LEU	0	-0.006	0.004	39.016	0.002	0.002	0.000	0.000	0.000	0.000
193	A	470	LEU	0	-0.022	-0.029	41.973	0.004	0.004	0.000	0.000	0.000	0.000
194	A	471	GLN	0	-0.086	-0.047	35.529	0.003	0.003	0.000	0.000	0.000	0.000
195	A	472	ALA	0	0.003	-0.011	38.510	0.001	0.001	0.000	0.000	0.000	0.000
196	A	473	ALA	0	-0.032	-0.011	39.562	0.005	0.005	0.000	0.000	0.000	0.000
197	A	474	VAL	0	-0.043	-0.019	38.550	0.005	0.005	0.000	0.000	0.000	0.000
198	A	475	GLU	-1	-0.803	-0.855	35.144	-0.116	-0.116	0.000	0.000	0.000	0.000
199	A	476	ASP	-1	-0.870	-0.914	38.770	-0.054	-0.054	0.000	0.000	0.000	0.000
200	A	477	TYR	0	-0.008	-0.023	34.569	0.000	0.000	0.000	0.000	0.000	0.000
201	A	478	VAL	0	-0.020	-0.005	40.371	0.000	0.000	0.000	0.000	0.000	0.000
202	A	479	SER	0	0.015	0.009	43.829	0.002	0.002	0.000	0.000	0.000	0.000
203	A	480	ILE	0	-0.010	-0.003	45.672	0.001	0.001	0.000	0.000	0.000	0.000
204	A	481	THR	0	-0.044	-0.013	49.172	0.003	0.003	0.000	0.000	0.000	0.000
205	A	482	ILE	0	0.003	-0.011	47.300	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	483	ASP	-1	-0.867	-0.924	50.655	-0.070	-0.070	0.000	0.000	0.000	0.000
207	A	484	HIS	0	0.045	0.059	52.442	0.002	0.002	0.000	0.000	0.000	0.000
208	A	485	GLU	-1	-0.867	-0.947	56.028	-0.056	-0.056	0.000	0.000	0.000	0.000
209	A	486	SER	0	-0.140	-0.085	58.498	0.001	0.001	0.000	0.000	0.000	0.000
210	A	487	ALA	0	0.020	0.015	55.333	0.000	0.000	0.000	0.000	0.000	0.000
211	A	488	LYS	1	0.864	0.934	54.304	0.053	0.053	0.000	0.000	0.000	0.000
212	A	489	VAL	0	0.038	0.031	48.739	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	490	THR	0	-0.040	-0.036	52.133	0.001	0.001	0.000	0.000	0.000	0.000
214	A	491	PHE	0	0.011	0.010	46.128	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	492	ALA	0	0.012	0.006	50.369	0.003	0.003	0.000	0.000	0.000	0.000
216	A	493	LYS	1	0.781	0.869	46.043	0.052	0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:278:THR)