FMO DATABASE

FMODB ID: QN3KY

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	OptH
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	-904878.572629
FMO2-HF: Nuclear repulsion	860319.68686
FMO2-HF: Total energy	-44558.885769
FMO2-MP2: Total energy	-44688.736209

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.
-0.816	1.413	0.016	-1.001	-1.243	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 : 0.127 / q_NPA : 0.038

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	0.705	0.979	3.971	1.721	1.966	-0.001	-0.092	-0.151	0.000
5	A	445	HIS	0	0.077	-0.090	3.843	0.952	2.223	-0.015	-0.660	-0.596	0.002
6	A	445	HIS	0	-0.112	0.088	3.528	-0.139	0.399	0.035	-0.249	-0.324	-0.001
7	A	446	ILE	0	0.146	-0.089	5.738	-0.284	-0.284	0.000	0.000	0.000	0.000
8	A	446	ILE	0	-0.082	0.113	8.328	0.011	0.011	0.000	0.000	0.000	0.000
9	A	447	LEU	0	0.035	-0.120	9.357	0.063	0.063	0.000	0.000	0.000	0.000
10	A	447	LEU	0	-0.109	0.092	11.872	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	448	ASN	0	0.068	-0.102	12.170	0.049	0.049	0.000	0.000	0.000	0.000
12	A	448	ASN	0	-0.072	0.082	16.019	0.022	0.022	0.000	0.000	0.000	0.000
13	A	449	GLN	0	0.064	-0.067	14.594	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	449	GLN	0	-0.066	0.069	13.330	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	450	SER	0	0.058	-0.004	16.171	0.028	0.028	0.000	0.000	0.000	0.000
16	A	450	SER	0	-0.064	-0.006	20.632	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	451	ASP	0	0.132	-0.126	19.495	0.010	0.010	0.000	0.000	0.000	0.000
18	A	451	ASP	-1	-1.023	-0.837	22.930	0.052	0.052	0.000	0.000	0.000	0.000
19	A	452	HIS	0	0.047	-0.115	21.962	0.004	0.004	0.000	0.000	0.000	0.000
20	A	452	HIS	0	-0.059	0.090	22.793	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	453	LEU	0	0.136	-0.115	18.736	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	453	LEU	0	-0.120	0.129	17.529	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	454	ARG	0	0.080	-0.091	14.360	0.035	0.035	0.000	0.000	0.000	0.000
24	A	454	ARG	1	0.784	1.025	10.916	0.116	0.116	0.000	0.000	0.000	0.000
25	A	455	ILE	0	0.011	-0.107	13.448	-0.055	-0.055	0.000	0.000	0.000	0.000
26	A	455	ILE	0	-0.079	0.097	12.835	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	456	ASP	0	0.112	-0.076	9.005	0.129	0.129	0.000	0.000	0.000	0.000
28	A	456	ASP	-1	-0.897	-0.817	7.952	-0.517	-0.517	0.000	0.000	0.000	0.000
29	A	457	TYR	0	0.029	-0.115	7.433	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	457	TYR	0	-0.076	0.085	7.652	0.087	0.087	0.000	0.000	0.000	0.000
31	A	458	GLU	0	0.108	-0.102	4.139	-0.466	-0.479	-0.001	-0.038	0.052	0.000
32	A	458	GLU	-1	-0.980	-0.825	3.722	-3.726	-3.612	0.000	0.046	-0.160	0.000
33	A	459	LEU	0	0.131	-0.140	4.315	0.380	0.454	-0.002	-0.008	-0.064	0.000
34	A	459	LEU	0	-0.113	0.121	5.955	0.010	0.010	0.000	0.000	0.000	0.000
35	A	460	THR	0	-0.050	-0.114	5.608	0.249	0.249	0.000	0.000	0.000	0.000
36	A	460	THR	0	-0.001	0.100	6.051	0.034	0.034	0.000	0.000	0.000	0.000
37	A	461	ARG	0	0.151	-0.083	7.741	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	461	ARG	1	0.630	1.122	11.021	0.098	0.098	0.000	0.000	0.000	0.000
39	A	462	GLU	0	0.070	-0.136	11.094	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	462	GLU	-1	-0.984	-0.841	12.588	-0.390	-0.390	0.000	0.000	0.000	0.000
41	A	463	SER	0	-0.018	-0.075	13.678	0.014	0.014	0.000	0.000	0.000	0.000
42	A	463	SER	0	-0.008	0.064	17.670	0.007	0.007	0.000	0.000	0.000	0.000
43	A	464	MET	0	0.139	-0.101	15.817	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	464	MET	0	-0.051	0.138	19.025	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	465	THR	0	0.039	-0.093	18.270	0.014	0.014	0.000	0.000	0.000	0.000
46	A	465	THR	0	-0.058	0.074	19.987	0.006	0.006	0.000	0.000	0.000	0.000
47	A	466	LYS	0	0.131	-0.106	16.294	0.009	0.009	0.000	0.000	0.000	0.000
48	A	466	LYS	1	0.855	1.095	15.655	0.256	0.256	0.000	0.000	0.000	0.000
49	A	467	LEU	0	-0.003	-0.143	12.210	0.008	0.008	0.000	0.000	0.000	0.000
50	A	467	LEU	0	-0.023	0.120	11.202	0.005	0.005	0.000	0.000	0.000	0.000
51	A	468	ARG	0	0.112	-0.109	10.805	0.051	0.051	0.000	0.000	0.000	0.000
52	A	468	ARG	1	0.849	1.106	10.441	0.648	0.648	0.000	0.000	0.000	0.000
53	A	469	LEU	0	0.098	-0.176	9.348	-0.100	-0.100	0.000	0.000	0.000	0.000
54	A	469	LEU	0	-0.099	0.137	9.786	0.025	0.025	0.000	0.000	0.000	0.000
55	A	470	VAL	0	0.075	-0.090	8.751	0.199	0.199	0.000	0.000	0.000	0.000
56	A	470	VAL	0	-0.109	0.123	8.586	0.019	0.019	0.000	0.000	0.000	0.000
57	A	471	ILE	0	0.121	-0.120	8.912	-0.320	-0.320	0.000	0.000	0.000	0.000
58	A	471	ILE	0	-0.094	0.115	11.647	0.013	0.013	0.000	0.000	0.000	0.000
59	A	472	PHE	0	0.022	-0.102	11.010	0.054	0.054	0.000	0.000	0.000	0.000
60	A	472	PHE	0	-0.052	0.091	7.893	0.002	0.002	0.000	0.000	0.000	0.000
61	A	473	TYR	0	0.085	-0.077	12.107	0.030	0.030	0.000	0.000	0.000	0.000
62	A	473	TYR	0	-0.109	0.071	16.192	0.005	0.005	0.000	0.000	0.000	0.000
63	A	474	SER	0	0.035	-0.087	14.806	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	474	SER	0	-0.044	0.067	13.241	0.002	0.002	0.000	0.000	0.000	0.000
65	A	475	ASN	0	0.204	-0.036	15.859	0.029	0.029	0.000	0.000	0.000	0.000
66	A	475	ASN	0	-0.156	0.065	20.446	0.014	0.014	0.000	0.000	0.000	0.000
67	A	476	ILE	0	-0.033	-0.141	18.962	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	476	ILE	0	-0.066	0.105	16.948	0.002	0.002	0.000	0.000	0.000	0.000
69	A	477	SER	0	0.041	-0.080	19.773	0.025	0.025	0.000	0.000	0.000	0.000
70	A	477	SER	0	-0.003	0.078	23.746	0.001	0.001	0.000	0.000	0.000	0.000
71	A	478	SER	0	0.005	-0.073	23.576	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	478	SER	0	-0.002	0.087	26.441	0.005	0.005	0.000	0.000	0.000	0.000
73	A	479	ASP	0	0.071	-0.124	26.010	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	479	ASP	-1	-0.988	-0.831	27.826	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	480	PRO	0	-0.019	-0.110	25.580	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	481	ILE	0	0.095	0.017	23.892	0.014	0.014	0.000	0.000	0.000	0.000
77	A	481	ILE	0	-0.083	0.108	21.715	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	482	THR	0	-0.021	-0.100	25.038	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	482	THR	0	-0.035	0.050	28.222	0.004	0.004	0.000	0.000	0.000	0.000
80	A	483	ASN	0	0.066	-0.050	26.858	0.002	0.002	0.000	0.000	0.000	0.000
81	A	483	ASN	0	-0.105	0.058	28.639	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	484	PHE	0	0.209	-0.078	22.603	0.013	0.013	0.000	0.000	0.000	0.000
83	A	484	PHE	0	-0.091	0.094	18.739	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	485	ALA	0	0.040	-0.095	22.651	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	485	ALA	0	-0.059	0.115	24.487	0.003	0.003	0.000	0.000	0.000	0.000
86	A	486	LEU	0	0.109	-0.118	19.424	0.025	0.025	0.000	0.000	0.000	0.000
87	A	486	LEU	0	-0.099	0.122	16.803	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	487	LEU	0	0.006	-0.136	20.927	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	487	LEU	0	-0.092	0.119	24.002	0.003	0.003	0.000	0.000	0.000	0.000
90	A	488	VAL	0	0.063	-0.122	19.883	0.008	0.008	0.000	0.000	0.000	0.000
91	A	488	VAL	0	-0.067	0.118	18.006	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	489	ALA	0	0.128	-0.076	21.149	0.002	0.002	0.000	0.000	0.000	0.000
93	A	489	ALA	0	-0.090	0.094	23.012	0.004	0.004	0.000	0.000	0.000	0.000
94	A	490	SER	0	0.030	-0.123	20.790	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	490	SER	0	-0.023	0.104	22.196	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	491	PRO	0	-0.052	-0.107	17.926	0.017	0.017	0.000	0.000	0.000	0.000
97	A	492	LYS	0	0.086	0.020	21.007	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	492	LYS	1	0.863	1.050	23.601	0.024	0.024	0.000	0.000	0.000	0.000
99	A	493	GLY	0	0.020	-0.094	22.197	0.004	0.004	0.000	0.000	0.000	0.000
100	A	494	THR	0	-0.021	-0.002	20.227	0.003	0.003	0.000	0.000	0.000	0.000
101	A	494	THR	0	-0.049	0.057	18.690	0.003	0.003	0.000	0.000	0.000	0.000
102	A	495	THR	0	0.063	-0.055	21.223	0.007	0.007	0.000	0.000	0.000	0.000
103	A	495	THR	0	0.021	0.106	22.227	0.003	0.003	0.000	0.000	0.000	0.000
104	A	496	LEU	0	0.169	-0.111	18.888	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	496	LEU	0	-0.157	0.114	16.775	0.001	0.001	0.000	0.000	0.000	0.000
106	A	497	SER	0	-0.013	-0.099	18.804	0.018	0.018	0.000	0.000	0.000	0.000
107	A	497	SER	0	-0.028	0.085	19.302	0.006	0.006	0.000	0.000	0.000	0.000
108	A	498	LEU	0	0.142	-0.099	18.236	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	498	LEU	0	-0.106	0.114	17.636	0.002	0.002	0.000	0.000	0.000	0.000
110	A	499	GLN	0	0.052	-0.124	18.519	0.035	0.035	0.000	0.000	0.000	0.000
111	A	499	GLN	0	-0.100	0.097	18.257	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	500	PRO	0	0.012	-0.078	19.632	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	501	GLN	0	0.080	-0.015	19.036	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	501	GLN	0	-0.091	0.101	19.584	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	502	SER	0	0.039	-0.100	18.799	0.033	0.033	0.000	0.000	0.000	0.000
116	A	502	SER	0	-0.032	0.090	18.341	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	503	GLY	0	-0.016	-0.100	20.211	0.019	0.019	0.000	0.000	0.000	0.000
118	A	504	ASN	0	0.081	0.040	21.743	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	504	ASN	0	-0.084	0.058	24.703	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	505	MET	0	0.152	-0.091	23.291	0.014	0.014	0.000	0.000	0.000	0.000
121	A	505	MET	0	-0.133	0.089	24.966	0.003	0.003	0.000	0.000	0.000	0.000
122	A	506	LEU	0	-0.008	-0.158	21.146	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	506	LEU	0	-0.062	0.135	18.098	0.001	0.001	0.000	0.000	0.000	0.000
124	A	507	GLN	0	0.093	-0.067	22.096	0.020	0.020	0.000	0.000	0.000	0.000
125	A	507	GLN	0	-0.024	0.099	22.854	0.010	0.010	0.000	0.000	0.000	0.000
126	A	508	SER	0	0.051	-0.068	22.166	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	508	SER	0	-0.035	0.060	25.201	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	509	ASN	0	0.047	-0.057	20.496	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	509	ASN	0	-0.109	0.061	21.101	0.003	0.003	0.000	0.000	0.000	0.000
130	A	510	SER	0	0.105	-0.068	19.017	0.002	0.002	0.000	0.000	0.000	0.000
131	A	510	SER	0	-0.058	0.075	18.909	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	511	ARG	0	0.138	-0.096	14.522	0.010	0.010	0.000	0.000	0.000	0.000
133	A	511	ARG	1	0.859	1.074	10.083	0.151	0.151	0.000	0.000	0.000	0.000
134	A	512	ASP	0	-0.011	-0.122	12.618	0.014	0.014	0.000	0.000	0.000	0.000
135	A	512	ASP	-1	-0.910	-0.796	10.454	-0.829	-0.829	0.000	0.000	0.000	0.000
136	A	513	GLY	0	0.050	-0.076	13.678	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	514	ILE	0	0.056	-0.026	16.241	0.016	0.016	0.000	0.000	0.000	0.000
138	A	514	ILE	0	-0.098	0.107	17.523	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	515	LYS	0	0.179	-0.070	14.002	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	515	LYS	1	0.831	1.062	12.045	0.702	0.702	0.000	0.000	0.000	0.000
141	A	516	GLN	0	0.074	-0.137	14.066	0.061	0.061	0.000	0.000	0.000	0.000
142	A	516	GLN	0	-0.081	0.127	15.716	0.005	0.005	0.000	0.000	0.000	0.000
143	A	517	ILE	0	0.049	-0.122	13.671	-0.066	-0.066	0.000	0.000	0.000	0.000
144	A	517	ILE	0	-0.066	0.105	13.085	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	518	ALA	0	0.135	-0.065	13.625	0.066	0.066	0.000	0.000	0.000	0.000
146	A	518	ALA	0	-0.056	0.110	14.282	0.005	0.005	0.000	0.000	0.000	0.000
147	A	519	SER	0	-0.059	-0.102	13.771	-0.073	-0.073	0.000	0.000	0.000	0.000
148	A	519	SER	0	-0.020	0.090	15.706	0.015	0.015	0.000	0.000	0.000	0.000
149	A	520	VAL	0	0.107	-0.120	15.124	0.023	0.023	0.000	0.000	0.000	0.000
150	A	520	VAL	0	-0.081	0.119	13.803	0.004	0.004	0.000	0.000	0.000	0.000
151	A	521	GLU	0	0.087	-0.149	16.258	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	521	GLU	-1	-0.962	-0.784	18.414	-0.174	-0.174	0.000	0.000	0.000	0.000
153	A	522	GLY	0	0.032	-0.072	19.007	0.009	0.009	0.000	0.000	0.000	0.000
154	A	523	ILE	0	0.139	0.023	20.556	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	523	ILE	0	-0.059	0.113	23.827	0.001	0.001	0.000	0.000	0.000	0.000
156	A	524	SER	0	0.002	-0.099	20.315	0.009	0.009	0.000	0.000	0.000	0.000
157	A	524	SER	0	-0.055	0.053	19.489	0.003	0.003	0.000	0.000	0.000	0.000
158	A	525	VAL	0	0.102	-0.112	16.620	0.020	0.020	0.000	0.000	0.000	0.000
159	A	525	VAL	0	-0.085	0.134	15.259	0.000	0.000	0.000	0.000	0.000	0.000
160	A	526	ASN	0	0.191	-0.049	17.149	0.008	0.008	0.000	0.000	0.000	0.000
161	A	526	ASN	0	-0.140	0.077	21.142	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	527	LEU	0	0.011	-0.107	19.777	0.009	0.009	0.000	0.000	0.000	0.000
163	A	527	LEU	0	-0.114	0.073	21.595	0.001	0.001	0.000	0.000	0.000	0.000
164	A	528	GLY	0	0.014	-0.106	16.593	0.013	0.013	0.000	0.000	0.000	0.000
165	A	529	LYS	0	0.053	0.003	17.491	0.024	0.024	0.000	0.000	0.000	0.000
166	A	529	LYS	1	0.868	1.067	19.970	0.000	0.000	0.000	0.000	0.000	0.000
167	A	530	PRO	0	0.040	-0.081	15.778	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	531	ILE	0	0.044	-0.025	15.412	0.007	0.007	0.000	0.000	0.000	0.000
169	A	531	ILE	0	-0.059	0.130	14.984	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	532	LYS	0	0.128	-0.079	15.497	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	532	LYS	1	0.853	1.053	18.224	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	533	LEU	0	0.118	-0.145	16.209	0.005	0.005	0.000	0.000	0.000	0.000
173	A	533	LEU	0	-0.090	0.160	14.381	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	534	LYS	0	0.110	-0.080	17.512	0.010	0.010	0.000	0.000	0.000	0.000
175	A	534	LYS	1	0.843	1.062	21.938	0.049	0.049	0.000	0.000	0.000	0.000
176	A	535	TRP	0	0.057	-0.123	18.783	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	535	TRP	0	-0.052	0.123	16.758	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	536	LYS	0	0.092	-0.097	20.229	0.019	0.019	0.000	0.000	0.000	0.000
179	A	536	LYS	1	0.705	0.985	23.941	0.057	0.057	0.000	0.000	0.000	0.000
180	A	537	ALA	0	0.120	-0.134	21.241	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	537	ALA	0	-0.068	0.139	20.305	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	538	ASN	0	0.074	-0.074	22.408	0.017	0.017	0.000	0.000	0.000	0.000
183	A	538	ASN	0	-0.093	0.070	26.436	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	539	TYR	0	0.067	-0.078	24.706	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	539	TYR	0	-0.114	-0.013	22.356	0.001	0.001	0.000	0.000	0.000	0.000
186	A	540	CYS	0	0.101	-0.108	25.983	0.010	0.010	0.000	0.000	0.000	0.000
187	A	540	CYS	0	-0.126	0.119	29.680	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	541	THR	0	0.098	-0.006	27.668	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	541	THR	0	-0.013	0.065	26.808	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	542	LYS	0	0.010	-0.159	28.534	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	542	LYS	1	0.923	1.108	29.731	0.068	0.068	0.000	0.000	0.000	0.000
192	A	543	GLY	0	-0.003	-0.090	31.854	0.005	0.005	0.000	0.000	0.000	0.000
193	A	544	ASP	0	0.048	0.000	31.334	0.003	0.003	0.000	0.000	0.000	0.000
194	A	544	ASP	-1	-0.845	-0.784	30.298	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	545	SER	0	0.060	-0.086	30.316	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	545	SER	0	-0.075	0.057	31.444	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	546	LYS	0	0.053	-0.095	26.950	0.007	0.007	0.000	0.000	0.000	0.000
198	A	546	LYS	1	0.772	1.008	25.911	0.024	0.024	0.000	0.000	0.000	0.000
199	A	547	GLU	0	0.069	-0.086	25.735	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	547	GLU	-1	-0.891	-0.819	26.762	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	548	GLU	0	0.044	-0.151	21.889	0.014	0.014	0.000	0.000	0.000	0.000
202	A	548	GLU	-1	-0.813	-0.672	20.092	-0.064	-0.064	0.000	0.000	0.000	0.000
203	A	549	SER	0	-0.051	-0.097	21.729	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	549	SER	0	-0.014	0.075	23.631	0.002	0.002	0.000	0.000	0.000	0.000
205	A	550	GLY	0	0.078	-0.063	19.493	0.018	0.018	0.000	0.000	0.000	0.000
206	A	551	THR	0	0.031	0.018	19.179	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	551	THR	0	-0.070	0.033	19.409	0.001	0.001	0.000	0.000	0.000	0.000
208	A	552	THR	0	-0.021	-0.098	14.809	0.033	0.033	0.000	0.000	0.000	0.000
209	A	552	THR	0	0.005	0.127	12.857	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	553	SER	0	0.046	-0.063	14.644	-0.044	-0.044	0.000	0.000	0.000	0.000
211	A	553	SER	0	-0.051	0.039	14.196	0.000	0.000	0.000	0.000	0.000	0.000
212	A	554	LEU	0	0.053	-0.106	11.021	0.035	0.035	0.000	0.000	0.000	0.000
213	A	554	LEU	0	-0.062	0.109	10.927	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	555	PRO	0	-0.004	-0.089	6.868	0.034	0.034	0.000	0.000	0.000	0.000
215	A	556	THR	0	-0.013	0.003	9.887	-0.076	-0.076	0.000	0.000	0.000	0.000
216	A	556	THR	0	0.010	0.067	10.683	0.006	0.006	0.000	0.000	0.000	0.000
217	A	557	ILE	0	0.026	-0.104	9.854	0.024	0.024	0.000	0.000	0.000	0.000
218	A	557	ILE	0	0.084	-0.020	13.491	-0.009	-0.009	0.000	0.000	0.000	0.000

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