FMO DATABASE

FMODB ID: N9Z2Q

Calculation Name: 5HAM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HAM

Chain ID: A

ChEMBL ID:

UniProt ID: Q1RK35

Base Structure: X-ray

Registration Date: 2023-06-22

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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3314851.565194
FMO2-HF: Nuclear repulsion	3211919.796003
FMO2-HF: Total energy	-102931.769191
FMO2-MP2: Total energy	-103235.307828

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:423:ASP)

Summations of interaction energy for fragment #1(A:423:ASP)

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.
-62.688	-57.22	27.426	-15.564	-17.328	0.096

Interaction energy analysis for fragmet #1(A:423:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.895 / q_NPA : -0.956

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	425	TRP	0	-0.006	-0.001	3.127	-10.681	-7.984	0.206	-1.132	-1.771	0.008
4	A	426	TYR	0	0.020	0.015	2.925	-1.152	-0.052	0.156	-0.651	-0.604	-0.007
5	A	427	THR	0	0.010	-0.020	4.794	-1.008	-0.920	-0.001	-0.003	-0.085	0.000
6	A	428	GLU	-1	-0.798	-0.918	6.923	16.888	16.888	0.000	0.000	0.000	0.000
7	A	429	ASN	0	-0.045	-0.002	9.423	-0.553	-0.553	0.000	0.000	0.000	0.000
8	A	430	GLU	-1	-0.691	-0.843	6.837	30.774	30.774	0.000	0.000	0.000	0.000
9	A	431	ILE	0	0.002	0.018	9.798	-1.461	-1.461	0.000	0.000	0.000	0.000
10	A	432	THR	0	0.029	-0.001	11.943	-1.473	-1.473	0.000	0.000	0.000	0.000
11	A	433	HIS	0	-0.056	-0.033	13.235	-1.568	-1.568	0.000	0.000	0.000	0.000
12	A	434	LEU	0	0.019	0.013	11.098	-0.895	-0.895	0.000	0.000	0.000	0.000
13	A	435	LEU	0	-0.047	-0.018	15.008	-0.938	-0.938	0.000	0.000	0.000	0.000
14	A	436	THR	0	-0.027	-0.042	17.609	-0.904	-0.904	0.000	0.000	0.000	0.000
15	A	437	ALA	0	-0.010	0.009	17.991	-0.620	-0.620	0.000	0.000	0.000	0.000
16	A	438	GLN	0	-0.029	-0.010	17.705	0.022	0.022	0.000	0.000	0.000	0.000
17	A	439	LEU	0	-0.044	-0.020	20.741	-0.559	-0.559	0.000	0.000	0.000	0.000
18	A	440	ASP	-1	-0.848	-0.926	23.410	9.798	9.798	0.000	0.000	0.000	0.000
19	A	441	GLU	-1	-0.818	-0.906	25.425	9.942	9.942	0.000	0.000	0.000	0.000
20	A	442	LYS	1	0.951	0.987	26.735	-9.253	-9.253	0.000	0.000	0.000	0.000
21	A	443	LYS	1	0.838	0.925	29.256	-9.535	-9.535	0.000	0.000	0.000	0.000
22	A	444	PHE	0	-0.038	-0.027	25.174	-0.106	-0.106	0.000	0.000	0.000	0.000
23	A	445	SER	0	-0.023	-0.027	25.026	0.125	0.125	0.000	0.000	0.000	0.000
24	A	446	VAL	0	-0.002	-0.006	18.316	0.012	0.012	0.000	0.000	0.000	0.000
25	A	447	GLN	0	-0.060	-0.030	21.137	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	448	PRO	0	0.026	0.008	17.955	0.548	0.548	0.000	0.000	0.000	0.000
27	A	449	ALA	0	0.005	-0.009	14.904	-0.428	-0.428	0.000	0.000	0.000	0.000
28	A	450	ILE	0	-0.028	0.012	17.014	-0.336	-0.336	0.000	0.000	0.000	0.000
29	A	451	THR	0	0.011	0.005	15.127	0.498	0.498	0.000	0.000	0.000	0.000
30	A	452	PHE	0	0.010	0.007	17.568	-0.910	-0.910	0.000	0.000	0.000	0.000
31	A	453	ARG	1	0.896	0.951	17.496	-12.252	-12.252	0.000	0.000	0.000	0.000
32	A	454	ASN	0	0.062	0.007	15.995	-0.562	-0.562	0.000	0.000	0.000	0.000
33	A	455	THR	0	0.012	0.035	19.407	-0.474	-0.474	0.000	0.000	0.000	0.000
34	A	456	ALA	0	0.027	0.016	21.940	-0.136	-0.136	0.000	0.000	0.000	0.000
35	A	457	LEU	0	0.021	-0.001	24.733	0.134	0.134	0.000	0.000	0.000	0.000
36	A	458	THR	0	0.012	-0.011	27.363	-0.420	-0.420	0.000	0.000	0.000	0.000
37	A	459	GLU	-1	-0.862	-0.955	30.646	9.132	9.132	0.000	0.000	0.000	0.000
38	A	460	GLU	-1	-0.824	-0.896	32.460	8.679	8.679	0.000	0.000	0.000	0.000
39	A	461	MET	0	-0.020	0.011	24.840	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	462	LEU	0	0.014	0.006	29.145	0.121	0.121	0.000	0.000	0.000	0.000
41	A	463	LYS	1	0.845	0.922	31.271	-8.742	-8.742	0.000	0.000	0.000	0.000
42	A	464	ASP	-1	-0.743	-0.838	28.493	10.799	10.799	0.000	0.000	0.000	0.000
43	A	465	TYR	0	-0.065	-0.035	25.715	0.094	0.094	0.000	0.000	0.000	0.000
44	A	466	THR	0	-0.001	-0.007	32.338	-0.217	-0.217	0.000	0.000	0.000	0.000
45	A	467	ALA	0	0.014	0.031	35.664	-0.327	-0.327	0.000	0.000	0.000	0.000
46	A	468	LYS	1	0.881	0.927	37.418	-8.221	-8.221	0.000	0.000	0.000	0.000
47	A	469	GLY	0	0.022	0.009	40.181	-0.079	-0.079	0.000	0.000	0.000	0.000
48	A	470	GLU	-1	-0.760	-0.866	41.461	7.665	7.665	0.000	0.000	0.000	0.000
49	A	471	GLU	-1	-0.900	-0.955	39.570	7.653	7.653	0.000	0.000	0.000	0.000
50	A	472	LYS	1	0.846	0.927	35.684	-8.614	-8.614	0.000	0.000	0.000	0.000
51	A	473	ASN	0	-0.055	-0.032	36.950	0.390	0.390	0.000	0.000	0.000	0.000
52	A	474	LYS	1	0.865	0.917	38.243	-7.422	-7.422	0.000	0.000	0.000	0.000
53	A	475	ILE	0	0.016	0.011	32.691	0.132	0.132	0.000	0.000	0.000	0.000
54	A	476	LEU	0	0.009	0.005	32.635	0.304	0.304	0.000	0.000	0.000	0.000
55	A	477	ALA	0	0.022	0.011	33.578	0.233	0.233	0.000	0.000	0.000	0.000
56	A	478	GLU	-1	-0.835	-0.909	31.983	10.147	10.147	0.000	0.000	0.000	0.000
57	A	479	VAL	0	-0.016	0.000	28.303	0.334	0.334	0.000	0.000	0.000	0.000
58	A	480	GLN	0	-0.035	-0.042	29.537	0.158	0.158	0.000	0.000	0.000	0.000
59	A	481	GLU	-1	-0.840	-0.905	31.248	9.378	9.378	0.000	0.000	0.000	0.000
60	A	482	THR	0	-0.017	-0.013	26.509	0.208	0.208	0.000	0.000	0.000	0.000
61	A	483	ILE	0	-0.017	0.004	25.952	0.410	0.410	0.000	0.000	0.000	0.000
62	A	484	LYS	1	0.808	0.895	26.863	-9.134	-9.134	0.000	0.000	0.000	0.000
63	A	485	ILE	0	0.029	0.021	28.220	0.029	0.029	0.000	0.000	0.000	0.000
64	A	486	ALA	0	0.016	0.007	23.426	0.256	0.256	0.000	0.000	0.000	0.000
65	A	487	ASN	0	-0.069	-0.055	23.396	0.947	0.947	0.000	0.000	0.000	0.000
66	A	488	LEU	0	-0.047	-0.033	24.323	0.288	0.288	0.000	0.000	0.000	0.000
67	A	489	ILE	0	-0.009	0.023	21.323	-0.227	-0.227	0.000	0.000	0.000	0.000
68	A	490	PRO	0	0.024	0.015	22.204	0.483	0.483	0.000	0.000	0.000	0.000
69	A	491	ASP	-1	-0.811	-0.897	16.857	18.835	18.835	0.000	0.000	0.000	0.000
70	A	492	LYS	1	0.894	0.910	15.740	-15.768	-15.768	0.000	0.000	0.000	0.000
71	A	493	GLU	-1	-0.919	-0.950	11.292	26.957	26.957	0.000	0.000	0.000	0.000
72	A	494	GLU	-1	-0.937	-0.973	14.553	15.382	15.382	0.000	0.000	0.000	0.000
73	A	495	ARG	1	0.839	0.926	17.458	-15.181	-15.181	0.000	0.000	0.000	0.000
74	A	496	ALA	0	-0.036	-0.021	14.962	-0.574	-0.574	0.000	0.000	0.000	0.000
75	A	497	LEU	0	0.020	0.025	14.928	-0.177	-0.177	0.000	0.000	0.000	0.000
76	A	498	MET	0	0.023	0.008	16.839	-0.551	-0.551	0.000	0.000	0.000	0.000
77	A	499	LEU	0	-0.052	-0.022	20.215	-0.724	-0.724	0.000	0.000	0.000	0.000
78	A	500	GLY	0	-0.014	-0.006	18.493	-0.536	-0.536	0.000	0.000	0.000	0.000
79	A	501	ASP	-1	-0.777	-0.886	19.329	15.630	15.630	0.000	0.000	0.000	0.000
80	A	502	ALA	0	-0.018	0.000	21.307	-0.687	-0.687	0.000	0.000	0.000	0.000
81	A	503	LYS	1	0.981	0.974	22.224	-14.382	-14.382	0.000	0.000	0.000	0.000
82	A	504	LYS	1	0.834	0.911	19.756	-16.019	-16.019	0.000	0.000	0.000	0.000
83	A	505	ARG	1	0.772	0.843	23.697	-11.557	-11.557	0.000	0.000	0.000	0.000
84	A	506	GLU	-1	-0.830	-0.908	26.520	10.348	10.348	0.000	0.000	0.000	0.000
85	A	507	GLU	-1	-0.881	-0.931	25.752	11.275	11.275	0.000	0.000	0.000	0.000
86	A	508	ILE	0	-0.024	-0.009	24.680	-0.372	-0.372	0.000	0.000	0.000	0.000
87	A	509	LEU	0	-0.040	-0.021	28.765	-0.450	-0.450	0.000	0.000	0.000	0.000
88	A	510	LYS	1	0.761	0.872	29.187	-11.463	-11.463	0.000	0.000	0.000	0.000
89	A	511	LEU	0	-0.044	0.005	28.630	-0.271	-0.271	0.000	0.000	0.000	0.000
90	A	512	SER	0	0.010	-0.003	33.063	-0.234	-0.234	0.000	0.000	0.000	0.000
91	A	513	ASP	-1	-0.781	-0.906	34.934	8.661	8.661	0.000	0.000	0.000	0.000
92	A	514	ALA	0	-0.013	-0.001	36.047	0.095	0.095	0.000	0.000	0.000	0.000
93	A	515	GLU	-1	-0.786	-0.887	31.063	9.833	9.833	0.000	0.000	0.000	0.000
94	A	516	ARG	1	0.769	0.890	31.253	-9.120	-9.120	0.000	0.000	0.000	0.000
95	A	517	GLU	-1	-0.814	-0.933	31.571	9.044	9.044	0.000	0.000	0.000	0.000
96	A	518	LYS	1	0.798	0.895	31.246	-9.428	-9.428	0.000	0.000	0.000	0.000
97	A	519	LEU	0	0.035	0.027	26.511	0.223	0.223	0.000	0.000	0.000	0.000
98	A	520	LYS	1	0.946	0.993	27.709	-9.063	-9.063	0.000	0.000	0.000	0.000
99	A	521	ASN	0	-0.060	-0.049	29.427	0.002	0.002	0.000	0.000	0.000	0.000
100	A	522	ASP	-1	-0.826	-0.886	25.897	11.211	11.211	0.000	0.000	0.000	0.000
101	A	523	LEU	0	-0.043	-0.017	23.646	0.314	0.314	0.000	0.000	0.000	0.000
102	A	524	LEU	0	-0.037	-0.029	25.876	0.181	0.181	0.000	0.000	0.000	0.000
103	A	525	ARG	1	0.881	0.929	27.753	-10.704	-10.704	0.000	0.000	0.000	0.000
104	A	526	GLY	0	0.006	0.003	23.767	0.033	0.033	0.000	0.000	0.000	0.000
105	A	527	GLY	0	-0.007	-0.004	23.810	0.276	0.276	0.000	0.000	0.000	0.000
106	A	528	GLU	-1	-0.944	-0.979	24.962	9.837	9.837	0.000	0.000	0.000	0.000
107	A	529	ALA	0	-0.004	-0.002	24.656	-0.117	-0.117	0.000	0.000	0.000	0.000
108	A	530	GLN	0	-0.005	-0.011	18.585	-0.401	-0.401	0.000	0.000	0.000	0.000
109	A	531	GLN	0	-0.058	-0.026	23.111	-0.201	-0.201	0.000	0.000	0.000	0.000
110	A	532	GLN	0	0.005	0.000	25.710	-0.320	-0.320	0.000	0.000	0.000	0.000
111	A	533	ILE	0	0.019	0.010	21.853	-0.121	-0.121	0.000	0.000	0.000	0.000
112	A	534	ASN	0	-0.015	-0.028	21.201	0.328	0.328	0.000	0.000	0.000	0.000
113	A	535	GLU	-1	-0.795	-0.880	23.849	9.661	9.661	0.000	0.000	0.000	0.000
114	A	536	ASP	-1	-0.891	-0.936	26.524	9.916	9.916	0.000	0.000	0.000	0.000
115	A	537	ILE	0	-0.039	-0.008	20.670	-0.279	-0.279	0.000	0.000	0.000	0.000
116	A	538	LEU	0	0.043	0.017	24.871	-0.146	-0.146	0.000	0.000	0.000	0.000
117	A	539	ASN	0	0.010	0.005	26.744	-0.467	-0.467	0.000	0.000	0.000	0.000
118	A	540	ARG	1	0.844	0.925	26.708	-10.232	-10.232	0.000	0.000	0.000	0.000
119	A	541	ALA	0	0.007	0.006	25.608	-0.190	-0.190	0.000	0.000	0.000	0.000
120	A	542	THR	0	-0.012	-0.025	27.517	-0.268	-0.268	0.000	0.000	0.000	0.000
121	A	543	LYS	1	0.827	0.894	30.972	-8.512	-8.512	0.000	0.000	0.000	0.000
122	A	544	ASP	-1	-0.754	-0.853	27.720	9.860	9.860	0.000	0.000	0.000	0.000
123	A	545	ILE	0	-0.032	-0.002	29.512	-0.214	-0.214	0.000	0.000	0.000	0.000
124	A	546	LYS	1	0.828	0.924	32.255	-8.235	-8.235	0.000	0.000	0.000	0.000
125	A	547	ASP	-1	-0.870	-0.923	34.855	7.687	7.687	0.000	0.000	0.000	0.000
126	A	548	ASN	0	-0.068	-0.039	31.570	-0.373	-0.373	0.000	0.000	0.000	0.000
127	A	549	GLY	0	-0.001	0.006	34.105	0.074	0.074	0.000	0.000	0.000	0.000
128	A	550	LYS	1	0.807	0.913	28.967	-9.776	-9.776	0.000	0.000	0.000	0.000
129	A	551	GLU	-1	-0.832	-0.923	29.991	9.152	9.152	0.000	0.000	0.000	0.000
130	A	552	ALA	0	-0.042	-0.032	26.613	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	553	ALA	0	0.011	0.029	25.455	0.090	0.090	0.000	0.000	0.000	0.000
132	A	554	VAL	0	-0.005	-0.002	19.485	-0.037	-0.037	0.000	0.000	0.000	0.000
133	A	555	ILE	0	0.025	0.006	19.965	0.175	0.175	0.000	0.000	0.000	0.000
134	A	556	PRO	0	0.004	0.013	14.780	0.001	0.001	0.000	0.000	0.000	0.000
135	A	557	ILE	0	-0.001	-0.013	16.619	-0.301	-0.301	0.000	0.000	0.000	0.000
136	A	558	GLU	-1	-0.831	-0.906	10.712	22.803	22.803	0.000	0.000	0.000	0.000
137	A	559	MET	0	-0.027	-0.007	14.880	-0.783	-0.783	0.000	0.000	0.000	0.000
138	A	560	GLY	0	0.061	0.019	14.810	-0.824	-0.824	0.000	0.000	0.000	0.000
139	A	561	TYR	0	-0.015	0.001	6.124	-0.369	-0.369	0.000	0.000	0.000	0.000
140	A	562	GLY	0	0.030	0.014	8.625	0.950	0.950	0.000	0.000	0.000	0.000
141	A	563	HIS	0	-0.089	-0.050	9.296	0.415	0.415	0.000	0.000	0.000	0.000
142	A	564	TRP	0	-0.039	-0.025	8.274	-2.292	-2.292	0.000	0.000	0.000	0.000
143	A	565	THR	0	-0.018	-0.017	12.814	-0.612	-0.612	0.000	0.000	0.000	0.000
144	A	566	VAL	0	-0.009	-0.005	16.318	0.241	0.241	0.000	0.000	0.000	0.000
145	A	567	LEU	0	0.009	0.003	18.733	-0.488	-0.488	0.000	0.000	0.000	0.000
146	A	568	VAL	0	-0.019	-0.014	22.206	0.107	0.107	0.000	0.000	0.000	0.000
147	A	569	ALA	0	-0.002	0.010	24.490	-0.341	-0.341	0.000	0.000	0.000	0.000
148	A	570	LYS	1	0.911	0.939	27.734	-9.672	-9.672	0.000	0.000	0.000	0.000
149	A	571	TYR	0	-0.008	-0.040	30.885	-0.186	-0.186	0.000	0.000	0.000	0.000
150	A	572	ASP	-1	-0.793	-0.880	34.483	7.361	7.361	0.000	0.000	0.000	0.000
151	A	573	LYS	1	0.906	0.937	37.748	-7.645	-7.645	0.000	0.000	0.000	0.000
152	A	574	LYS	1	0.746	0.883	40.329	-7.242	-7.242	0.000	0.000	0.000	0.000
153	A	575	ASP	-1	-0.805	-0.903	40.961	6.858	6.858	0.000	0.000	0.000	0.000
154	A	576	ASN	0	-0.049	-0.008	40.320	0.134	0.134	0.000	0.000	0.000	0.000
155	A	577	GLN	0	-0.027	-0.022	36.014	-0.140	-0.140	0.000	0.000	0.000	0.000
156	A	578	ILE	0	0.006	0.008	31.858	0.106	0.106	0.000	0.000	0.000	0.000
157	A	579	ILE	0	0.006	0.005	31.263	-0.097	-0.097	0.000	0.000	0.000	0.000
158	A	580	LEU	0	-0.015	-0.008	27.400	0.219	0.219	0.000	0.000	0.000	0.000
159	A	581	THR	0	0.044	0.022	25.667	-0.183	-0.183	0.000	0.000	0.000	0.000
160	A	582	PHE	0	0.008	-0.001	20.248	0.341	0.341	0.000	0.000	0.000	0.000
161	A	583	ASN	0	0.038	0.015	20.313	-0.611	-0.611	0.000	0.000	0.000	0.000
162	A	584	ASP	-1	-0.718	-0.839	17.244	16.451	16.451	0.000	0.000	0.000	0.000
163	A	585	SER	0	0.085	0.046	15.178	-0.198	-0.198	0.000	0.000	0.000	0.000
164	A	586	LEU	0	-0.032	-0.007	14.214	-0.203	-0.203	0.000	0.000	0.000	0.000
165	A	587	GLY	0	-0.053	-0.044	17.741	-0.391	-0.391	0.000	0.000	0.000	0.000
166	A	588	ASN	0	-0.114	-0.040	18.771	-0.892	-0.892	0.000	0.000	0.000	0.000
167	A	589	SER	0	0.047	0.022	22.180	-0.053	-0.053	0.000	0.000	0.000	0.000
168	A	590	ILE	0	0.027	0.001	23.353	0.390	0.390	0.000	0.000	0.000	0.000
169	A	591	ASN	0	-0.080	-0.058	24.535	-0.146	-0.146	0.000	0.000	0.000	0.000
170	A	592	TYR	0	-0.039	-0.015	17.301	-0.395	-0.395	0.000	0.000	0.000	0.000
171	A	593	ASP	-1	-0.821	-0.899	21.464	13.433	13.433	0.000	0.000	0.000	0.000
172	A	594	GLY	0	0.048	0.018	23.600	-0.092	-0.092	0.000	0.000	0.000	0.000
173	A	595	GLN	0	-0.039	-0.026	26.359	-0.492	-0.492	0.000	0.000	0.000	0.000
174	A	596	LYS	1	0.770	0.879	19.136	-14.612	-14.612	0.000	0.000	0.000	0.000
175	A	597	LEU	0	0.058	0.032	21.818	-0.195	-0.195	0.000	0.000	0.000	0.000
176	A	598	PRO	0	0.004	-0.004	24.837	-0.276	-0.276	0.000	0.000	0.000	0.000
177	A	599	LYS	1	0.913	0.962	28.280	-9.675	-9.675	0.000	0.000	0.000	0.000
178	A	600	LEU	0	0.018	0.029	24.029	-0.234	-0.234	0.000	0.000	0.000	0.000
179	A	601	ILE	0	0.002	0.004	26.189	-0.256	-0.256	0.000	0.000	0.000	0.000
180	A	602	ASP	-1	-0.931	-0.969	29.292	8.219	8.219	0.000	0.000	0.000	0.000
181	A	603	LYS	1	0.802	0.888	30.600	-9.704	-9.704	0.000	0.000	0.000	0.000
182	A	604	THR	0	-0.044	-0.035	29.386	-0.103	-0.103	0.000	0.000	0.000	0.000
183	A	605	LEU	0	-0.023	-0.026	30.248	-0.226	-0.226	0.000	0.000	0.000	0.000
184	A	606	GLY	0	0.067	0.048	33.739	-0.198	-0.198	0.000	0.000	0.000	0.000
185	A	607	ASN	0	-0.067	-0.031	36.159	-0.252	-0.252	0.000	0.000	0.000	0.000
186	A	608	LEU	0	-0.021	0.003	34.732	-0.217	-0.217	0.000	0.000	0.000	0.000
187	A	609	PRO	0	-0.028	-0.020	38.929	-0.079	-0.079	0.000	0.000	0.000	0.000
188	A	610	ASN	0	-0.033	-0.007	39.779	-0.211	-0.211	0.000	0.000	0.000	0.000
189	A	611	LYS	1	0.837	0.911	37.217	-7.307	-7.307	0.000	0.000	0.000	0.000
190	A	612	PRO	0	0.043	0.024	32.514	-0.061	-0.061	0.000	0.000	0.000	0.000
191	A	613	ILE	0	-0.002	0.009	33.640	0.007	0.007	0.000	0.000	0.000	0.000
192	A	614	ILE	0	-0.019	-0.012	28.420	0.246	0.246	0.000	0.000	0.000	0.000
193	A	615	ILE	0	-0.022	-0.004	29.275	-0.221	-0.221	0.000	0.000	0.000	0.000
194	A	616	ASP	-1	-0.788	-0.906	25.454	11.625	11.625	0.000	0.000	0.000	0.000
195	A	617	GLU	-1	-0.897	-0.959	24.438	10.324	10.324	0.000	0.000	0.000	0.000
196	A	618	GLN	0	-0.088	-0.037	24.420	-0.180	-0.180	0.000	0.000	0.000	0.000
197	A	619	THR	0	-0.046	-0.017	23.150	-0.279	-0.279	0.000	0.000	0.000	0.000
198	A	620	LYS	1	0.939	0.975	20.763	-12.786	-12.786	0.000	0.000	0.000	0.000
199	A	621	GLN	0	-0.066	-0.040	18.405	0.198	0.198	0.000	0.000	0.000	0.000
200	A	622	GLN	0	-0.005	-0.040	13.503	-0.413	-0.413	0.000	0.000	0.000	0.000
201	A	623	THR	0	-0.015	-0.019	16.313	-0.115	-0.115	0.000	0.000	0.000	0.000
202	A	624	ASP	-1	-0.841	-0.892	11.066	20.650	20.650	0.000	0.000	0.000	0.000
203	A	625	GLN	0	0.048	0.009	10.211	0.561	0.561	0.000	0.000	0.000	0.000
204	A	626	SER	0	-0.010	-0.005	7.121	0.006	0.006	0.000	0.000	0.000	0.000
205	A	627	ALA	0	-0.007	-0.013	8.204	0.749	0.749	0.000	0.000	0.000	0.000
206	A	628	CYS	0	0.019	0.032	10.524	-1.085	-1.085	0.000	0.000	0.000	0.000
207	A	629	GLY	0	0.040	0.011	9.246	-1.251	-1.251	0.000	0.000	0.000	0.000
208	A	630	VAL	0	-0.040	-0.023	9.813	-1.009	-1.009	0.000	0.000	0.000	0.000
209	A	631	PHE	0	0.034	-0.007	11.759	-1.211	-1.211	0.000	0.000	0.000	0.000
210	A	632	THR	0	-0.007	0.013	13.076	-1.317	-1.317	0.000	0.000	0.000	0.000
211	A	633	VAL	0	-0.013	-0.002	12.627	-0.927	-0.927	0.000	0.000	0.000	0.000
212	A	634	ASP	-1	-0.829	-0.901	15.355	13.082	13.082	0.000	0.000	0.000	0.000
213	A	635	ASN	0	0.023	-0.005	17.885	-1.132	-1.132	0.000	0.000	0.000	0.000
214	A	636	GLY	0	0.050	0.031	18.575	-0.652	-0.652	0.000	0.000	0.000	0.000
215	A	637	ILE	0	-0.020	-0.013	18.036	-0.747	-0.747	0.000	0.000	0.000	0.000
216	A	638	LYS	1	0.793	0.880	21.115	-13.461	-13.461	0.000	0.000	0.000	0.000
217	A	639	ILE	0	0.064	0.029	22.228	-0.479	-0.479	0.000	0.000	0.000	0.000
218	A	640	ALA	0	-0.027	-0.007	23.889	-0.481	-0.481	0.000	0.000	0.000	0.000
219	A	641	LYS	1	0.828	0.913	23.804	-12.031	-12.031	0.000	0.000	0.000	0.000
220	A	642	GLY	0	-0.008	0.010	27.761	-0.335	-0.335	0.000	0.000	0.000	0.000
221	A	643	GLN	0	-0.098	-0.052	26.729	-0.330	-0.330	0.000	0.000	0.000	0.000
222	A	644	ALA	0	0.026	0.014	26.892	0.224	0.224	0.000	0.000	0.000	0.000
223	A	645	ILE	0	0.007	0.005	22.418	0.288	0.288	0.000	0.000	0.000	0.000
224	A	646	LEU	0	-0.066	-0.019	19.606	-0.284	-0.284	0.000	0.000	0.000	0.000
225	A	647	SER	0	0.046	-0.003	23.008	0.258	0.258	0.000	0.000	0.000	0.000
226	A	648	THR	0	0.022	-0.015	23.449	0.251	0.251	0.000	0.000	0.000	0.000
227	A	649	GLU	-1	-0.838	-0.905	23.888	11.041	11.041	0.000	0.000	0.000	0.000
228	A	650	GLU	-1	-0.857	-0.904	24.270	11.479	11.479	0.000	0.000	0.000	0.000
229	A	651	SER	0	-0.053	-0.041	19.751	0.531	0.531	0.000	0.000	0.000	0.000
230	A	652	LYS	1	0.822	0.908	19.636	-10.461	-10.461	0.000	0.000	0.000	0.000
231	A	653	GLY	0	-0.001	0.005	20.218	-0.075	-0.075	0.000	0.000	0.000	0.000
232	A	654	GLU	-1	-0.775	-0.880	16.745	14.627	14.627	0.000	0.000	0.000	0.000
233	A	655	LYS	1	0.855	0.963	16.883	-12.574	-12.574	0.000	0.000	0.000	0.000
234	A	656	GLY	0	0.080	0.036	14.531	0.210	0.210	0.000	0.000	0.000	0.000
235	A	657	LEU	0	0.009	-0.008	11.869	1.032	1.032	0.000	0.000	0.000	0.000
236	A	658	ARG	1	0.884	0.925	13.748	-13.805	-13.805	0.000	0.000	0.000	0.000
237	A	659	LEU	0	-0.046	-0.018	15.076	-0.149	-0.149	0.000	0.000	0.000	0.000
238	A	660	ARG	1	0.801	0.900	5.738	-30.985	-30.985	0.000	0.000	0.000	0.000
239	A	661	GLU	-1	-0.909	-0.959	11.825	18.728	18.728	0.000	0.000	0.000	0.000
240	A	662	HIS	0	0.025	0.007	13.669	0.126	0.126	0.000	0.000	0.000	0.000
241	A	663	HIS	1	0.817	0.890	12.185	-18.948	-18.948	0.000	0.000	0.000	0.000
242	A	664	ALA	0	0.039	0.029	10.717	0.165	0.165	0.000	0.000	0.000	0.000
243	A	665	GLN	0	0.039	0.025	12.143	-0.227	-0.227	0.000	0.000	0.000	0.000
244	A	666	ILE	0	-0.006	0.006	15.856	-0.462	-0.462	0.000	0.000	0.000	0.000
245	A	667	LEU	0	-0.032	-0.017	10.253	-0.331	-0.331	0.000	0.000	0.000	0.000
246	A	668	THR	0	-0.020	-0.037	13.541	-0.145	-0.145	0.000	0.000	0.000	0.000
247	A	669	ASP	-1	-1.023	-0.982	15.206	13.748	13.748	0.000	0.000	0.000	0.000
248	A	670	ALA	0	-0.057	-0.059	17.393	-0.656	-0.656	0.000	0.000	0.000	0.000
249	A	671	MET	0	-0.085	-0.023	13.781	0.253	0.253	0.000	0.000	0.000	0.000
250	A	672	PHE	0	0.104	0.040	12.635	1.536	1.536	0.000	0.000	0.000	0.000
251	A	673	LYS	1	0.828	0.918	7.015	-32.656	-32.656	0.000	0.000	0.000	0.000
252	A	674	GLN	0	-0.032	-0.023	7.957	2.931	2.931	0.000	0.000	0.000	0.000
253	A	675	ASP	-1	-0.787	-0.872	7.769	25.054	25.054	0.000	0.000	0.000	0.000
254	A	676	ALA	0	0.045	0.011	7.695	1.777	1.777	0.000	0.000	0.000	0.000
255	A	677	GLN	0	-0.110	-0.050	2.169	-5.687	-3.705	2.108	-1.766	-2.324	0.010
256	A	678	TRP	0	-0.004	0.033	3.263	3.954	4.697	0.113	-0.496	-0.360	-0.004
257	A	679	ILE	0	-0.010	0.009	5.671	-0.800	-0.800	0.000	0.000	0.000	0.000
258	A	680	ARG	1	0.815	0.915	1.676	-105.680	-110.825	22.395	-9.031	-8.219	0.091
259	A	681	GLN	0	-0.001	0.002	3.735	-2.752	-2.442	0.018	-0.093	-0.234	-0.001
260	A	682	GLN	0	0.055	0.035	2.341	-6.222	-2.529	2.431	-2.392	-3.731	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:423:ASP)