FMO DATABASE

FMODB ID: RYJQ8

Calculation Name: 5CN2-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5CN2

Chain ID: A

ChEMBL ID:

UniProt ID: Q06336

Base Structure: X-ray

Registration Date: 2025-07-10

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	218
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-907269.483315
FMO2-HF: Nuclear repulsion	862708.147997
FMO2-HF: Total energy	-44561.335318
FMO2-MP2: Total energy	-44691.208742

3D Structure Molmil

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:443:GLN)

Summations of interaction energy for fragment #1(A:443: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.
0.661	2.904	0.101	-1.048	-1.294	0.001

Interaction energy analysis for fragmet #1(A:443:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.150 / q_NPA : 0.025

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].
4	A	444	ARG	1	0.673	0.941	4.207	1.300	1.560	-0.001	-0.091	-0.169	0.000
5	A	445	HIS	0	0.058	-0.097	3.856	0.576	1.866	-0.011	-0.655	-0.624	0.001
6	A	445	HIS	0	-0.112	0.088	3.040	0.101	0.570	0.118	-0.263	-0.323	0.000
7	A	446	ILE	0	0.159	-0.087	6.039	-0.188	-0.188	0.000	0.000	0.000	0.000
8	A	446	ILE	0	-0.083	0.113	8.404	0.019	0.019	0.000	0.000	0.000	0.000
9	A	447	LEU	0	0.030	-0.127	9.536	0.005	0.005	0.000	0.000	0.000	0.000
10	A	447	LEU	0	-0.117	0.089	12.091	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	448	ASN	0	0.057	-0.105	12.546	0.023	0.023	0.000	0.000	0.000	0.000
12	A	448	ASN	0	-0.060	0.057	16.348	0.016	0.016	0.000	0.000	0.000	0.000
13	A	449	GLN	0	0.096	-0.069	14.284	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	449	GLN	0	-0.099	0.072	14.209	0.032	0.032	0.000	0.000	0.000	0.000
15	A	450	SER	0	0.016	-0.043	16.138	0.022	0.022	0.000	0.000	0.000	0.000
16	A	450	SER	0	-0.033	0.028	20.763	0.000	0.000	0.000	0.000	0.000	0.000
17	A	451	ASP	0	-0.021	-0.123	19.348	0.018	0.018	0.000	0.000	0.000	0.000
18	A	451	ASP	-1	-0.857	-0.804	23.272	0.060	0.060	0.000	0.000	0.000	0.000
19	A	452	HIS	0	0.034	-0.095	21.526	0.007	0.007	0.000	0.000	0.000	0.000
20	A	452	HIS	0	-0.073	0.053	22.903	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	453	LEU	0	0.136	-0.102	18.976	0.001	0.001	0.000	0.000	0.000	0.000
22	A	453	LEU	0	-0.133	0.106	17.795	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	454	ARG	0	0.122	-0.080	14.497	0.009	0.009	0.000	0.000	0.000	0.000
24	A	454	ARG	1	0.721	0.987	10.637	-0.107	-0.107	0.000	0.000	0.000	0.000
25	A	455	ILE	0	0.020	-0.116	13.554	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	455	ILE	0	-0.089	0.100	13.153	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	456	ASP	0	0.103	-0.052	9.028	0.076	0.076	0.000	0.000	0.000	0.000
28	A	456	ASP	-1	-0.834	-0.778	8.048	-0.150	-0.150	0.000	0.000	0.000	0.000
29	A	457	TYR	0	0.100	-0.092	7.657	0.036	0.036	0.000	0.000	0.000	0.000
30	A	457	TYR	0	-0.084	0.087	7.747	0.051	0.051	0.000	0.000	0.000	0.000
31	A	458	GLU	0	0.101	-0.088	4.507	-0.456	-0.476	-0.002	-0.029	0.051	0.000
32	A	458	GLU	-1	-0.863	-0.796	4.104	-2.469	-2.311	-0.001	-0.005	-0.151	0.000
33	A	459	LEU	0	0.083	-0.117	4.564	0.598	0.684	-0.002	-0.005	-0.078	0.000
34	A	459	LEU	0	-0.078	0.104	5.743	0.037	0.037	0.000	0.000	0.000	0.000
35	A	460	THR	0	-0.096	-0.091	5.467	0.002	0.002	0.000	0.000	0.000	0.000
36	A	460	THR	0	-0.020	0.065	6.695	0.036	0.036	0.000	0.000	0.000	0.000
37	A	461	ARG	0	0.183	-0.078	8.124	0.053	0.053	0.000	0.000	0.000	0.000
38	A	461	ARG	1	0.749	1.022	11.119	0.218	0.218	0.000	0.000	0.000	0.000
39	A	462	GLU	0	0.073	-0.102	11.512	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	462	GLU	-1	-0.905	-0.819	13.059	-0.471	-0.471	0.000	0.000	0.000	0.000
41	A	463	SER	0	0.020	-0.072	14.263	0.025	0.025	0.000	0.000	0.000	0.000
42	A	463	SER	0	-0.019	0.062	18.243	0.007	0.007	0.000	0.000	0.000	0.000
43	A	464	MET	0	0.098	-0.088	16.112	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	464	MET	0	-0.037	0.141	18.809	0.000	0.000	0.000	0.000	0.000	0.000
45	A	465	THR	0	0.040	-0.093	18.326	0.009	0.009	0.000	0.000	0.000	0.000
46	A	465	THR	0	-0.066	0.074	20.609	0.009	0.009	0.000	0.000	0.000	0.000
47	A	466	LYS	0	0.096	-0.099	16.659	0.017	0.017	0.000	0.000	0.000	0.000
48	A	466	LYS	1	0.772	1.030	15.939	0.360	0.360	0.000	0.000	0.000	0.000
49	A	467	LEU	0	0.013	-0.114	12.584	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	467	LEU	0	-0.029	0.100	11.501	0.007	0.007	0.000	0.000	0.000	0.000
51	A	468	ARG	0	0.104	-0.094	11.228	0.081	0.081	0.000	0.000	0.000	0.000
52	A	468	ARG	1	0.838	1.086	11.008	0.761	0.761	0.000	0.000	0.000	0.000
53	A	469	LEU	0	0.058	-0.124	9.430	-0.175	-0.175	0.000	0.000	0.000	0.000
54	A	469	LEU	0	-0.070	0.100	9.894	0.034	0.034	0.000	0.000	0.000	0.000
55	A	470	VAL	0	0.057	-0.093	9.065	0.211	0.211	0.000	0.000	0.000	0.000
56	A	470	VAL	0	-0.117	0.097	8.594	0.021	0.021	0.000	0.000	0.000	0.000
57	A	471	ILE	0	0.141	-0.093	9.037	-0.311	-0.311	0.000	0.000	0.000	0.000
58	A	471	ILE	0	-0.071	0.103	11.980	0.009	0.009	0.000	0.000	0.000	0.000
59	A	472	PHE	0	0.033	-0.105	11.097	0.017	0.017	0.000	0.000	0.000	0.000
60	A	472	PHE	0	-0.078	0.080	7.952	0.047	0.047	0.000	0.000	0.000	0.000
61	A	473	TYR	0	0.077	-0.067	12.147	0.038	0.038	0.000	0.000	0.000	0.000
62	A	473	TYR	0	-0.100	0.057	16.191	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	474	SER	0	0.013	-0.101	15.188	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	474	SER	0	0.017	0.076	13.823	0.025	0.025	0.000	0.000	0.000	0.000
65	A	475	ASN	0	0.202	-0.023	16.286	0.024	0.024	0.000	0.000	0.000	0.000
66	A	475	ASN	0	-0.138	0.068	20.889	0.009	0.009	0.000	0.000	0.000	0.000
67	A	476	ILE	0	-0.053	-0.136	19.077	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	476	ILE	0	-0.085	0.103	16.940	0.010	0.010	0.000	0.000	0.000	0.000
69	A	477	SER	0	0.069	-0.063	20.156	0.020	0.020	0.000	0.000	0.000	0.000
70	A	477	SER	0	-0.033	0.056	23.971	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	478	SER	0	0.037	-0.102	23.922	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	478	SER	0	-0.023	0.080	27.418	0.004	0.004	0.000	0.000	0.000	0.000
73	A	479	ASP	0	0.052	-0.085	26.351	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	479	ASP	-1	-0.922	-0.795	28.193	0.019	0.019	0.000	0.000	0.000	0.000
75	A	480	PRO	0	-0.026	-0.106	25.715	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	481	ILE	0	0.149	0.051	23.899	0.005	0.005	0.000	0.000	0.000	0.000
77	A	481	ILE	0	-0.094	0.110	21.787	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	482	THR	0	-0.009	-0.094	25.292	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	482	THR	0	-0.075	0.037	28.000	0.003	0.003	0.000	0.000	0.000	0.000
80	A	483	ASN	0	0.081	-0.050	27.025	0.002	0.002	0.000	0.000	0.000	0.000
81	A	483	ASN	0	-0.102	0.042	28.908	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	484	PHE	0	0.179	-0.062	22.874	0.007	0.007	0.000	0.000	0.000	0.000
83	A	484	PHE	0	-0.094	0.074	18.872	0.002	0.002	0.000	0.000	0.000	0.000
84	A	485	ALA	0	0.064	-0.093	22.912	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	485	ALA	0	-0.064	0.112	24.588	0.002	0.002	0.000	0.000	0.000	0.000
86	A	486	LEU	0	0.077	-0.093	19.418	0.024	0.024	0.000	0.000	0.000	0.000
87	A	486	LEU	0	-0.090	0.095	16.617	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	487	LEU	0	0.041	-0.119	20.927	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	487	LEU	0	-0.086	0.100	23.991	0.003	0.003	0.000	0.000	0.000	0.000
90	A	488	VAL	0	0.051	-0.107	20.342	0.008	0.008	0.000	0.000	0.000	0.000
91	A	488	VAL	0	-0.059	0.104	18.457	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	489	ALA	0	0.134	-0.069	21.507	0.004	0.004	0.000	0.000	0.000	0.000
93	A	489	ALA	0	-0.098	0.088	23.414	0.004	0.004	0.000	0.000	0.000	0.000
94	A	490	SER	0	0.012	-0.113	21.200	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	490	SER	0	-0.038	0.076	22.747	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	491	PRO	0	-0.012	-0.101	18.067	0.017	0.017	0.000	0.000	0.000	0.000
97	A	492	LYS	0	0.034	-0.004	21.248	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	492	LYS	1	0.893	1.062	23.692	0.060	0.060	0.000	0.000	0.000	0.000
99	A	493	GLY	0	0.032	-0.088	22.329	0.011	0.011	0.000	0.000	0.000	0.000
100	A	494	THR	0	-0.002	-0.008	20.094	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	494	THR	0	-0.026	0.058	18.178	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	495	THR	0	0.033	-0.042	21.343	0.011	0.011	0.000	0.000	0.000	0.000
103	A	495	THR	0	0.018	0.113	22.189	0.005	0.005	0.000	0.000	0.000	0.000
104	A	496	LEU	0	0.127	-0.073	19.154	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	496	LEU	0	-0.137	0.089	17.051	0.001	0.001	0.000	0.000	0.000	0.000
106	A	497	SER	0	0.011	-0.091	19.421	0.020	0.020	0.000	0.000	0.000	0.000
107	A	497	SER	0	-0.070	0.062	19.111	0.008	0.008	0.000	0.000	0.000	0.000
108	A	498	LEU	0	0.150	-0.111	18.601	-0.052	-0.052	0.000	0.000	0.000	0.000
109	A	498	LEU	0	-0.118	0.102	17.984	0.001	0.001	0.000	0.000	0.000	0.000
110	A	499	GLN	0	0.048	-0.080	18.609	0.037	0.037	0.000	0.000	0.000	0.000
111	A	499	GLN	0	-0.076	0.084	17.824	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	500	PRO	0	0.015	-0.095	19.775	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	501	GLN	0	0.084	0.016	18.721	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	501	GLN	0	-0.120	0.041	19.516	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	502	SER	0	0.025	-0.109	18.617	0.029	0.029	0.000	0.000	0.000	0.000
116	A	502	SER	0	-0.027	0.098	18.252	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	503	GLY	0	0.001	-0.087	20.122	0.015	0.015	0.000	0.000	0.000	0.000
118	A	504	ASN	0	0.079	0.043	22.120	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	504	ASN	0	-0.050	0.078	25.188	0.000	0.000	0.000	0.000	0.000	0.000
120	A	505	MET	0	0.116	-0.105	23.303	0.011	0.011	0.000	0.000	0.000	0.000
121	A	505	MET	0	-0.127	0.090	25.159	0.000	0.000	0.000	0.000	0.000	0.000
122	A	506	LEU	0	0.011	-0.120	21.099	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	506	LEU	0	-0.088	0.112	18.159	0.002	0.002	0.000	0.000	0.000	0.000
124	A	507	GLN	0	0.140	-0.062	22.109	0.013	0.013	0.000	0.000	0.000	0.000
125	A	507	GLN	0	-0.030	0.098	23.248	0.007	0.007	0.000	0.000	0.000	0.000
126	A	508	SER	0	0.046	-0.088	22.624	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	508	SER	0	-0.038	0.052	25.851	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	509	ASN	0	0.025	-0.051	20.947	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	509	ASN	0	-0.120	0.058	21.074	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	510	SER	0	0.096	-0.080	19.505	0.018	0.018	0.000	0.000	0.000	0.000
131	A	510	SER	0	-0.051	0.069	19.385	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	511	ARG	0	0.138	-0.077	15.215	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	511	ARG	1	0.814	1.036	10.103	-0.260	-0.260	0.000	0.000	0.000	0.000
134	A	512	ASP	0	-0.020	-0.111	12.676	0.000	0.000	0.000	0.000	0.000	0.000
135	A	512	ASP	-1	-0.892	-0.821	10.303	-0.278	-0.278	0.000	0.000	0.000	0.000
136	A	513	GLY	0	0.063	-0.079	13.846	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	514	ILE	0	0.049	-0.009	16.263	0.006	0.006	0.000	0.000	0.000	0.000
138	A	514	ILE	0	-0.111	0.082	17.545	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	515	LYS	0	0.150	-0.064	14.043	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	515	LYS	1	0.814	1.054	10.955	0.790	0.790	0.000	0.000	0.000	0.000
141	A	516	GLN	0	0.108	-0.112	14.011	0.058	0.058	0.000	0.000	0.000	0.000
142	A	516	GLN	0	-0.073	0.117	15.799	0.015	0.015	0.000	0.000	0.000	0.000
143	A	517	ILE	0	0.017	-0.112	13.764	-0.087	-0.087	0.000	0.000	0.000	0.000
144	A	517	ILE	0	-0.070	0.100	13.264	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	518	ALA	0	0.149	-0.066	13.911	0.076	0.076	0.000	0.000	0.000	0.000
146	A	518	ALA	0	-0.054	0.104	14.493	0.006	0.006	0.000	0.000	0.000	0.000
147	A	519	SER	0	-0.067	-0.068	13.987	-0.091	-0.091	0.000	0.000	0.000	0.000
148	A	519	SER	0	0.007	0.060	15.284	0.012	0.012	0.000	0.000	0.000	0.000
149	A	520	VAL	0	0.128	-0.095	15.410	0.038	0.038	0.000	0.000	0.000	0.000
150	A	520	VAL	0	-0.135	0.089	14.448	0.004	0.004	0.000	0.000	0.000	0.000
151	A	521	GLU	0	0.127	-0.124	16.485	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	521	GLU	-1	-0.913	-0.784	18.373	-0.246	-0.246	0.000	0.000	0.000	0.000
153	A	522	GLY	0	0.043	-0.083	19.326	0.018	0.018	0.000	0.000	0.000	0.000
154	A	523	ILE	0	0.128	0.021	20.629	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	523	ILE	0	-0.051	0.122	24.161	0.001	0.001	0.000	0.000	0.000	0.000
156	A	524	SER	0	0.011	-0.091	20.390	0.007	0.007	0.000	0.000	0.000	0.000
157	A	524	SER	0	-0.028	0.048	19.648	0.004	0.004	0.000	0.000	0.000	0.000
158	A	525	VAL	0	0.107	-0.107	16.807	0.017	0.017	0.000	0.000	0.000	0.000
159	A	525	VAL	0	-0.093	0.132	15.381	0.000	0.000	0.000	0.000	0.000	0.000
160	A	526	ASN	0	0.157	-0.044	17.273	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	526	ASN	0	-0.135	0.067	21.102	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	527	LEU	0	-0.010	-0.113	19.977	0.007	0.007	0.000	0.000	0.000	0.000
163	A	527	LEU	0	-0.093	0.076	21.654	0.003	0.003	0.000	0.000	0.000	0.000
164	A	528	GLY	0	0.030	-0.096	16.507	0.014	0.014	0.000	0.000	0.000	0.000
165	A	529	LYS	0	0.064	0.023	16.928	0.018	0.018	0.000	0.000	0.000	0.000
166	A	529	LYS	1	0.856	1.045	19.610	0.058	0.058	0.000	0.000	0.000	0.000
167	A	530	PRO	0	0.043	-0.092	15.672	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	531	ILE	0	0.050	-0.001	15.396	0.020	0.020	0.000	0.000	0.000	0.000
169	A	531	ILE	0	-0.069	0.121	14.866	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	532	LYS	0	0.120	-0.079	15.485	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	532	LYS	1	0.850	1.055	18.326	0.034	0.034	0.000	0.000	0.000	0.000
172	A	533	LEU	0	0.099	-0.104	16.069	0.013	0.013	0.000	0.000	0.000	0.000
173	A	533	LEU	0	-0.064	0.126	14.005	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	534	LYS	0	0.071	-0.079	17.411	0.010	0.010	0.000	0.000	0.000	0.000
175	A	534	LYS	1	0.860	1.046	21.984	0.063	0.063	0.000	0.000	0.000	0.000
176	A	535	TRP	0	0.015	-0.112	19.087	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	535	TRP	0	-0.068	0.096	16.899	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	536	LYS	0	0.115	-0.087	20.534	0.019	0.019	0.000	0.000	0.000	0.000
179	A	536	LYS	1	0.716	0.978	24.078	0.049	0.049	0.000	0.000	0.000	0.000
180	A	537	ALA	0	0.081	-0.104	21.164	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	537	ALA	0	-0.051	0.111	20.259	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	538	ASN	0	0.052	-0.079	22.413	0.015	0.015	0.000	0.000	0.000	0.000
183	A	538	ASN	0	-0.122	0.062	26.406	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	539	TYR	0	0.085	-0.075	24.725	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	539	TYR	0	-0.089	0.037	22.301	0.002	0.002	0.000	0.000	0.000	0.000
186	A	540	CYS	0	0.108	-0.100	26.195	0.009	0.009	0.000	0.000	0.000	0.000
187	A	540	CYS	0	-0.124	0.119	30.037	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	541	THR	0	0.104	-0.010	27.986	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	541	THR	0	-0.017	0.065	26.991	0.000	0.000	0.000	0.000	0.000	0.000
190	A	542	LYS	0	0.014	-0.135	28.872	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	542	LYS	1	0.818	1.068	29.310	0.027	0.027	0.000	0.000	0.000	0.000
192	A	543	GLY	0	0.027	-0.127	31.931	0.005	0.005	0.000	0.000	0.000	0.000
193	A	544	ASP	0	0.063	0.003	31.356	0.001	0.001	0.000	0.000	0.000	0.000
194	A	544	ASP	-1	-0.890	-0.796	30.053	0.004	0.004	0.000	0.000	0.000	0.000
195	A	545	SER	0	0.041	-0.093	30.346	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	545	SER	0	-0.067	0.075	31.619	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	546	LYS	0	0.077	-0.081	26.960	0.001	0.001	0.000	0.000	0.000	0.000
198	A	546	LYS	1	0.804	1.020	25.579	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	547	GLU	0	0.054	-0.096	25.658	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	547	GLU	-1	-0.889	-0.806	26.469	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	548	GLU	0	0.063	-0.134	21.758	0.014	0.014	0.000	0.000	0.000	0.000
202	A	548	GLU	-1	-0.813	-0.717	19.672	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	549	SER	0	-0.034	-0.092	21.764	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	549	SER	0	-0.024	0.075	23.584	0.001	0.001	0.000	0.000	0.000	0.000
205	A	550	GLY	0	0.098	-0.062	19.488	0.018	0.018	0.000	0.000	0.000	0.000
206	A	551	THR	0	0.021	0.043	19.424	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	551	THR	0	-0.078	0.004	20.331	0.003	0.003	0.000	0.000	0.000	0.000
208	A	552	THR	0	-0.021	-0.088	14.953	0.029	0.029	0.000	0.000	0.000	0.000
209	A	552	THR	0	0.004	0.105	13.062	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	553	SER	0	0.052	-0.072	15.048	-0.044	-0.044	0.000	0.000	0.000	0.000
211	A	553	SER	0	-0.036	0.054	14.682	0.003	0.003	0.000	0.000	0.000	0.000
212	A	554	LEU	0	0.052	-0.080	11.196	0.024	0.024	0.000	0.000	0.000	0.000
213	A	554	LEU	0	-0.057	0.105	10.662	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	555	PRO	0	-0.019	-0.097	7.403	0.044	0.044	0.000	0.000	0.000	0.000
215	A	556	THR	0	0.029	0.023	10.359	-0.068	-0.068	0.000	0.000	0.000	0.000
216	A	556	THR	0	0.005	0.076	11.288	0.006	0.006	0.000	0.000	0.000	0.000
217	A	557	ILE	0	-0.077	-0.132	9.789	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	557	ILE	0	0.046	0.047	12.933	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:443:GLN)