FMO DATABASE

FMODB ID: 52Z6Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2615627.048662
FMO2-HF: Nuclear repulsion	2529750.355613
FMO2-HF: Total energy	-85876.693049
FMO2-MP2: Total energy	-86132.222407

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.
-8.725	-5.133	6.573	-3.563	-6.6	-0.029

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 : -0.013 / q_NPA : -0.017

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	0.055	0.027	1.892	-1.342	-0.655	4.127	-1.894	-2.920	-0.006
4	A	281	ASN	0	0.039	0.001	2.383	-8.598	-6.031	2.445	-1.644	-3.368	-0.023
5	A	282	TYR	0	0.015	0.021	3.826	1.353	1.631	0.002	-0.023	-0.256	0.000
6	A	283	TYR	0	0.044	0.001	5.836	0.865	0.865	0.000	0.000	0.000	0.000
7	A	284	GLU	-1	-0.805	-0.884	6.875	-2.621	-2.621	0.000	0.000	0.000	0.000
8	A	285	ASN	0	-0.028	-0.027	7.615	0.455	0.455	0.000	0.000	0.000	0.000
9	A	286	LEU	0	0.001	0.002	9.482	0.293	0.293	0.000	0.000	0.000	0.000
10	A	287	VAL	0	0.000	0.011	11.173	0.189	0.189	0.000	0.000	0.000	0.000
11	A	288	LYS	1	0.866	0.925	10.439	1.692	1.692	0.000	0.000	0.000	0.000
12	A	289	VAL	0	0.020	0.012	13.585	0.114	0.114	0.000	0.000	0.000	0.000
13	A	290	PHE	0	0.025	0.001	14.554	0.089	0.089	0.000	0.000	0.000	0.000
14	A	291	PHE	0	-0.037	0.001	17.081	0.056	0.056	0.000	0.000	0.000	0.000
15	A	292	VAL	0	-0.013	-0.017	18.149	0.045	0.045	0.000	0.000	0.000	0.000
16	A	293	SER	0	-0.083	-0.050	19.222	0.045	0.045	0.000	0.000	0.000	0.000
17	A	294	GLY	0	0.023	0.029	21.726	0.034	0.034	0.000	0.000	0.000	0.000
18	A	295	ASP	-1	-0.821	-0.886	20.882	-0.221	-0.221	0.000	0.000	0.000	0.000
19	A	296	PRO	0	0.033	-0.001	20.529	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	297	LEU	0	0.052	0.026	20.542	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	298	LEU	0	-0.005	0.003	17.920	0.001	0.001	0.000	0.000	0.000	0.000
22	A	299	HIS	0	-0.010	0.028	16.100	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	300	THR	0	0.047	0.017	15.754	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	301	THR	0	-0.037	-0.036	15.712	0.005	0.005	0.000	0.000	0.000	0.000
25	A	302	ALA	0	-0.016	-0.020	12.137	0.008	0.008	0.000	0.000	0.000	0.000
26	A	303	TRP	0	0.012	0.008	11.304	-0.168	-0.168	0.000	0.000	0.000	0.000
27	A	304	LYS	1	0.901	0.949	12.169	0.209	0.209	0.000	0.000	0.000	0.000
28	A	305	LYS	1	0.843	0.935	10.415	0.186	0.186	0.000	0.000	0.000	0.000
29	A	306	PHE	0	-0.019	-0.002	6.183	0.014	0.014	0.000	0.000	0.000	0.000
30	A	307	TYR	0	0.014	-0.001	8.335	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	308	LYS	1	0.901	0.953	11.150	0.238	0.238	0.000	0.000	0.000	0.000
32	A	309	LEU	0	0.001	0.007	4.703	0.017	0.077	-0.001	-0.002	-0.056	0.000
33	A	310	TYR	0	0.023	0.025	7.870	0.175	0.175	0.000	0.000	0.000	0.000
34	A	311	SER	0	-0.009	-0.018	8.769	0.057	0.057	0.000	0.000	0.000	0.000
35	A	312	THR	0	-0.117	-0.062	8.802	0.128	0.128	0.000	0.000	0.000	0.000
36	A	313	ASN	0	-0.044	-0.023	6.236	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	314	PRO	0	0.058	0.033	9.507	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	315	ARG	1	0.837	0.917	9.147	0.217	0.217	0.000	0.000	0.000	0.000
39	A	316	ALA	0	0.033	0.021	11.439	-0.093	-0.093	0.000	0.000	0.000	0.000
40	A	317	THR	0	0.050	0.037	13.139	0.073	0.073	0.000	0.000	0.000	0.000
41	A	318	GLU	-1	-0.800	-0.903	15.580	-0.251	-0.251	0.000	0.000	0.000	0.000
42	A	319	GLU	-1	-0.916	-0.967	17.635	-0.392	-0.392	0.000	0.000	0.000	0.000
43	A	320	GLU	-1	-0.855	-0.897	13.021	-0.869	-0.869	0.000	0.000	0.000	0.000
44	A	321	PHE	0	0.011	0.009	13.234	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	322	LYS	1	0.939	0.975	16.415	0.255	0.255	0.000	0.000	0.000	0.000
46	A	323	THR	0	-0.009	0.010	16.649	0.022	0.022	0.000	0.000	0.000	0.000
47	A	324	TYR	0	-0.072	-0.056	10.713	-0.070	-0.070	0.000	0.000	0.000	0.000
48	A	325	SER	0	0.020	0.014	15.827	0.013	0.013	0.000	0.000	0.000	0.000
49	A	326	SER	0	-0.011	-0.019	18.256	0.038	0.038	0.000	0.000	0.000	0.000
50	A	327	THR	0	-0.027	-0.036	17.119	0.013	0.013	0.000	0.000	0.000	0.000
51	A	328	ILE	0	-0.049	-0.022	14.418	0.016	0.016	0.000	0.000	0.000	0.000
52	A	329	PHE	0	0.015	-0.002	18.483	0.025	0.025	0.000	0.000	0.000	0.000
53	A	330	LEU	0	0.046	0.031	22.074	0.023	0.023	0.000	0.000	0.000	0.000
54	A	331	SER	0	0.012	0.018	19.930	0.003	0.003	0.000	0.000	0.000	0.000
55	A	332	ALA	0	-0.044	-0.007	21.902	0.017	0.017	0.000	0.000	0.000	0.000
56	A	333	ILE	0	0.021	0.013	23.565	0.020	0.020	0.000	0.000	0.000	0.000
57	A	334	SER	0	-0.083	-0.049	24.757	0.012	0.012	0.000	0.000	0.000	0.000
58	A	335	THR	0	-0.038	-0.028	24.117	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	336	GLN	0	0.031	0.012	26.445	0.002	0.002	0.000	0.000	0.000	0.000
60	A	337	LEU	0	-0.004	-0.008	29.166	0.000	0.000	0.000	0.000	0.000	0.000
61	A	338	ASP	-1	-0.803	-0.916	29.212	-0.148	-0.148	0.000	0.000	0.000	0.000
62	A	339	GLU	-1	-0.920	-0.937	30.960	-0.129	-0.129	0.000	0.000	0.000	0.000
63	A	340	ILE	0	0.005	-0.010	32.850	0.002	0.002	0.000	0.000	0.000	0.000
64	A	341	PRO	0	0.008	0.021	31.599	0.007	0.007	0.000	0.000	0.000	0.000
65	A	342	SER	0	-0.028	-0.039	34.894	0.003	0.003	0.000	0.000	0.000	0.000
66	A	343	ILE	0	-0.027	-0.009	36.480	0.005	0.005	0.000	0.000	0.000	0.000
67	A	344	GLY	0	0.021	0.025	35.109	0.004	0.004	0.000	0.000	0.000	0.000
68	A	345	TYR	0	-0.043	-0.025	28.183	0.001	0.001	0.000	0.000	0.000	0.000
69	A	346	ASP	-1	-0.715	-0.851	26.856	-0.120	-0.120	0.000	0.000	0.000	0.000
70	A	347	PRO	0	-0.017	-0.002	25.865	0.013	0.013	0.000	0.000	0.000	0.000
71	A	348	HIS	1	0.846	0.905	22.655	0.168	0.168	0.000	0.000	0.000	0.000
72	A	349	LEU	0	0.013	0.016	21.913	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	350	ARG	1	0.941	0.953	19.078	0.018	0.018	0.000	0.000	0.000	0.000
74	A	351	MET	0	0.043	0.033	16.894	0.005	0.005	0.000	0.000	0.000	0.000
75	A	352	TYR	0	0.002	-0.035	17.813	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	353	ARG	1	0.963	0.978	18.864	-0.098	-0.098	0.000	0.000	0.000	0.000
77	A	354	LEU	0	-0.033	-0.009	12.118	0.048	0.048	0.000	0.000	0.000	0.000
78	A	355	LEU	0	-0.038	-0.014	13.380	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	356	ASN	0	-0.114	-0.067	15.472	0.032	0.032	0.000	0.000	0.000	0.000
80	A	357	LEU	0	-0.002	0.021	17.596	0.001	0.001	0.000	0.000	0.000	0.000
81	A	358	ASP	-1	-0.892	-0.949	20.425	0.052	0.052	0.000	0.000	0.000	0.000
82	A	359	ALA	0	-0.055	-0.032	23.778	0.006	0.006	0.000	0.000	0.000	0.000
83	A	360	LYS	1	0.920	0.966	24.224	0.086	0.086	0.000	0.000	0.000	0.000
84	A	361	PRO	0	-0.026	0.005	22.069	0.005	0.005	0.000	0.000	0.000	0.000
85	A	362	THR	0	0.030	0.002	24.655	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	363	ARG	1	0.761	0.846	26.008	0.166	0.166	0.000	0.000	0.000	0.000
87	A	364	LYS	1	0.921	0.959	26.939	0.097	0.097	0.000	0.000	0.000	0.000
88	A	365	GLU	-1	-0.871	-0.938	26.246	-0.091	-0.091	0.000	0.000	0.000	0.000
89	A	366	MET	0	-0.027	0.013	20.780	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	367	LEU	0	0.047	0.018	23.318	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	368	GLN	0	-0.031	-0.016	25.620	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	369	SER	0	-0.052	-0.040	22.038	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	370	ILE	0	-0.044	-0.032	20.031	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	371	ILE	0	-0.011	0.003	22.332	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	372	GLU	-1	-0.903	-0.943	25.472	-0.079	-0.079	0.000	0.000	0.000	0.000
96	A	373	ASP	-1	-0.836	-0.872	18.810	-0.142	-0.142	0.000	0.000	0.000	0.000
97	A	374	GLU	-1	-0.912	-0.972	21.984	-0.145	-0.145	0.000	0.000	0.000	0.000
98	A	375	SER	0	-0.066	-0.051	17.675	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	376	ILE	0	-0.019	-0.004	16.917	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	377	TYR	0	0.085	0.021	19.313	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	378	GLY	0	0.040	0.033	22.550	0.006	0.006	0.000	0.000	0.000	0.000
102	A	379	LYS	1	0.735	0.842	18.870	0.211	0.211	0.000	0.000	0.000	0.000
103	A	380	VAL	0	-0.055	-0.021	21.807	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	381	ASP	-1	-0.800	-0.860	23.295	-0.262	-0.262	0.000	0.000	0.000	0.000
105	A	382	GLU	-1	-0.792	-0.901	25.875	-0.162	-0.162	0.000	0.000	0.000	0.000
106	A	383	GLU	-1	-0.811	-0.900	28.894	-0.209	-0.209	0.000	0.000	0.000	0.000
107	A	384	LEU	0	-0.005	-0.003	24.062	0.005	0.005	0.000	0.000	0.000	0.000
108	A	385	LYS	1	0.808	0.910	26.339	0.181	0.181	0.000	0.000	0.000	0.000
109	A	386	GLU	-1	-0.813	-0.908	29.757	-0.143	-0.143	0.000	0.000	0.000	0.000
110	A	387	LEU	0	-0.005	-0.007	28.841	0.006	0.006	0.000	0.000	0.000	0.000
111	A	388	TYR	0	-0.003	-0.019	29.199	0.006	0.006	0.000	0.000	0.000	0.000
112	A	389	ASP	-1	-0.863	-0.922	31.250	-0.104	-0.104	0.000	0.000	0.000	0.000
113	A	390	ILE	0	0.015	-0.005	34.601	0.006	0.006	0.000	0.000	0.000	0.000
114	A	391	ILE	0	-0.047	-0.035	31.282	0.005	0.005	0.000	0.000	0.000	0.000
115	A	392	GLU	-1	-0.844	-0.877	30.902	-0.149	-0.149	0.000	0.000	0.000	0.000
116	A	393	VAL	0	-0.082	-0.030	34.249	0.007	0.007	0.000	0.000	0.000	0.000
117	A	394	ASN	0	-0.093	-0.040	36.805	0.013	0.013	0.000	0.000	0.000	0.000
118	A	395	PHE	0	-0.004	0.004	37.945	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	396	ASP	-1	-0.803	-0.911	39.936	-0.079	-0.079	0.000	0.000	0.000	0.000
120	A	397	VAL	0	-0.004	0.002	42.691	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	398	ASP	-1	-0.901	-0.944	44.033	-0.084	-0.084	0.000	0.000	0.000	0.000
122	A	399	THR	0	-0.031	-0.041	42.829	0.003	0.003	0.000	0.000	0.000	0.000
123	A	400	VAL	0	0.002	0.010	39.351	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	401	LYS	1	0.810	0.906	40.287	0.104	0.104	0.000	0.000	0.000	0.000
125	A	402	GLN	0	0.054	0.025	41.515	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	403	GLN	0	0.003	0.020	39.277	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	404	LEU	0	-0.009	-0.014	34.906	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	405	GLU	-1	-0.931	-0.957	36.929	-0.130	-0.130	0.000	0.000	0.000	0.000
129	A	406	ASN	0	0.021	-0.014	38.162	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	407	LEU	0	-0.026	0.009	32.116	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	408	LEU	0	0.053	0.016	32.187	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	409	VAL	0	-0.015	0.019	32.917	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	410	LYS	1	0.838	0.926	32.213	0.152	0.152	0.000	0.000	0.000	0.000
134	A	411	LEU	0	-0.001	-0.015	27.819	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	412	SER	0	-0.037	-0.032	28.240	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	413	SER	0	-0.046	-0.014	28.706	0.001	0.001	0.000	0.000	0.000	0.000
137	A	414	LYS	1	0.734	0.868	24.451	0.244	0.244	0.000	0.000	0.000	0.000
138	A	415	THR	0	0.018	-0.004	20.541	0.005	0.005	0.000	0.000	0.000	0.000
139	A	416	TYR	0	-0.032	-0.046	19.807	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	417	PHE	0	0.028	0.008	21.280	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	418	SER	0	0.058	0.019	24.568	0.001	0.001	0.000	0.000	0.000	0.000
142	A	419	GLN	0	-0.046	-0.017	18.513	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	420	TYR	0	0.000	-0.042	18.732	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	421	ILE	0	0.000	0.018	25.182	0.024	0.024	0.000	0.000	0.000	0.000
145	A	422	ALA	0	-0.019	-0.013	27.937	0.018	0.018	0.000	0.000	0.000	0.000
146	A	423	PRO	0	0.029	0.021	25.166	0.015	0.015	0.000	0.000	0.000	0.000
147	A	424	LEU	0	0.031	0.008	28.257	0.016	0.016	0.000	0.000	0.000	0.000
148	A	425	ARG	1	0.858	0.927	29.732	0.218	0.218	0.000	0.000	0.000	0.000
149	A	426	ASP	-1	-0.854	-0.920	31.293	-0.182	-0.182	0.000	0.000	0.000	0.000
150	A	427	VAL	0	-0.028	0.003	29.674	0.016	0.016	0.000	0.000	0.000	0.000
151	A	428	ILE	0	-0.001	-0.002	32.938	0.014	0.014	0.000	0.000	0.000	0.000
152	A	429	MET	0	0.033	0.022	35.482	0.008	0.008	0.000	0.000	0.000	0.000
153	A	430	ARG	1	0.809	0.894	35.015	0.151	0.151	0.000	0.000	0.000	0.000
154	A	431	ARG	1	0.864	0.914	33.562	0.139	0.139	0.000	0.000	0.000	0.000
155	A	432	VAL	0	-0.001	-0.009	38.397	0.008	0.008	0.000	0.000	0.000	0.000
156	A	433	PHE	0	0.020	0.002	39.817	0.008	0.008	0.000	0.000	0.000	0.000
157	A	434	VAL	0	0.019	0.019	40.076	0.006	0.006	0.000	0.000	0.000	0.000
158	A	435	ALA	0	0.021	0.034	42.498	0.006	0.006	0.000	0.000	0.000	0.000
159	A	436	ALA	0	-0.001	-0.006	44.298	0.005	0.005	0.000	0.000	0.000	0.000
160	A	437	SER	0	-0.116	-0.085	45.361	0.005	0.005	0.000	0.000	0.000	0.000
161	A	438	GLN	0	-0.022	-0.012	43.964	0.005	0.005	0.000	0.000	0.000	0.000
162	A	439	LYS	1	0.808	0.925	48.790	0.081	0.081	0.000	0.000	0.000	0.000
163	A	440	PHE	0	-0.018	-0.025	49.114	0.003	0.003	0.000	0.000	0.000	0.000
164	A	441	THR	0	0.020	0.029	52.091	0.001	0.001	0.000	0.000	0.000	0.000
165	A	442	THR	0	-0.007	-0.016	53.956	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	443	VAL	0	-0.008	0.020	51.104	0.002	0.002	0.000	0.000	0.000	0.000
167	A	444	SER	0	0.011	0.012	53.563	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	445	GLN	0	0.067	0.019	49.782	0.001	0.001	0.000	0.000	0.000	0.000
169	A	446	SER	0	-0.020	0.000	49.926	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	447	GLU	-1	-0.968	-0.995	50.615	-0.076	-0.076	0.000	0.000	0.000	0.000
171	A	448	LEU	0	0.022	0.014	46.889	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	449	TYR	0	-0.016	-0.071	45.785	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	450	LYS	1	0.953	1.009	45.401	0.088	0.088	0.000	0.000	0.000	0.000
174	A	451	LEU	0	-0.034	-0.014	45.606	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	452	ALA	0	0.039	0.017	42.246	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	453	THR	0	-0.042	-0.033	41.238	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	454	LEU	0	-0.051	-0.018	36.487	0.004	0.004	0.000	0.000	0.000	0.000
178	A	455	PRO	0	0.013	0.012	38.317	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	456	ALA	0	0.026	-0.016	36.391	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	457	PRO	0	0.015	0.029	32.387	0.002	0.002	0.000	0.000	0.000	0.000
181	A	458	LEU	0	-0.089	-0.049	31.973	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	459	ASP	-1	-0.926	-0.944	35.351	-0.152	-0.152	0.000	0.000	0.000	0.000
183	A	460	LEU	0	0.000	-0.008	36.000	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	461	SER	0	0.033	0.017	39.504	0.009	0.009	0.000	0.000	0.000	0.000
185	A	462	ALA	0	0.025	-0.007	42.459	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	463	TRP	0	0.020	0.012	41.257	0.007	0.007	0.000	0.000	0.000	0.000
187	A	464	ASP	-1	-0.866	-0.943	38.673	-0.151	-0.151	0.000	0.000	0.000	0.000
188	A	465	ILE	0	-0.034	-0.008	40.093	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	466	GLU	-1	-0.788	-0.856	41.926	-0.094	-0.094	0.000	0.000	0.000	0.000
190	A	467	LYS	1	0.952	0.969	37.266	0.151	0.151	0.000	0.000	0.000	0.000
191	A	468	SER	0	0.003	-0.002	36.955	0.002	0.002	0.000	0.000	0.000	0.000
192	A	469	LEU	0	-0.004	0.004	39.058	0.001	0.001	0.000	0.000	0.000	0.000
193	A	470	LEU	0	-0.018	-0.024	42.070	0.004	0.004	0.000	0.000	0.000	0.000
194	A	471	GLN	0	-0.082	-0.039	35.148	0.005	0.005	0.000	0.000	0.000	0.000
195	A	472	ALA	0	0.009	-0.010	38.530	0.001	0.001	0.000	0.000	0.000	0.000
196	A	473	ALA	0	-0.044	-0.015	39.463	0.004	0.004	0.000	0.000	0.000	0.000
197	A	474	VAL	0	-0.013	0.005	38.358	0.004	0.004	0.000	0.000	0.000	0.000
198	A	475	GLU	-1	-0.847	-0.876	34.642	-0.147	-0.147	0.000	0.000	0.000	0.000
199	A	476	ASP	-1	-0.965	-0.982	38.352	-0.076	-0.076	0.000	0.000	0.000	0.000
200	A	477	TYR	0	-0.038	-0.021	34.624	0.000	0.000	0.000	0.000	0.000	0.000
201	A	478	VAL	0	-0.001	-0.014	40.873	0.002	0.002	0.000	0.000	0.000	0.000
202	A	479	SER	0	-0.003	0.005	44.191	0.002	0.002	0.000	0.000	0.000	0.000
203	A	480	ILE	0	0.013	0.010	45.649	0.002	0.002	0.000	0.000	0.000	0.000
204	A	481	THR	0	-0.027	-0.023	48.992	0.003	0.003	0.000	0.000	0.000	0.000
205	A	482	ILE	0	0.013	-0.004	47.352	0.001	0.001	0.000	0.000	0.000	0.000
206	A	483	ASP	-1	-0.853	-0.886	50.602	-0.079	-0.079	0.000	0.000	0.000	0.000
207	A	484	HIS	0	0.004	0.002	52.348	0.002	0.002	0.000	0.000	0.000	0.000
208	A	485	GLU	-1	-0.848	-0.931	55.809	-0.065	-0.065	0.000	0.000	0.000	0.000
209	A	486	SER	0	-0.164	-0.093	58.258	0.001	0.001	0.000	0.000	0.000	0.000
210	A	487	ALA	0	-0.001	0.002	54.717	0.000	0.000	0.000	0.000	0.000	0.000
211	A	488	LYS	1	0.872	0.926	54.178	0.060	0.060	0.000	0.000	0.000	0.000
212	A	489	VAL	0	0.064	0.042	48.702	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	490	THR	0	-0.070	-0.058	52.097	0.002	0.002	0.000	0.000	0.000	0.000
214	A	491	PHE	0	-0.021	0.000	46.005	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	492	ALA	0	0.003	0.007	50.415	0.004	0.004	0.000	0.000	0.000	0.000
216	A	493	LYS	1	0.934	0.965	47.433	0.064	0.064	0.000	0.000	0.000	0.000

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