FMO DATABASE

FMODB ID: JL429

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3319898.885014
FMO2-HF: Nuclear repulsion	3216966.507319
FMO2-HF: Total energy	-102932.377694
FMO2-MP2: Total energy	-103235.84713

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.
-72.69	-65.893	30.086	-17.748	-19.135	0.114

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 : -0.858 / q_NPA : -0.929

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	-0.001	-0.003	3.278	-10.194	-7.576	0.140	-1.130	-1.629	0.007
4	A	426	TYR	0	0.002	0.005	2.409	-1.453	-0.440	1.275	-1.085	-1.204	-0.015
5	A	427	THR	0	-0.009	-0.027	4.733	-0.794	-0.697	-0.001	-0.004	-0.091	0.000
6	A	428	GLU	-1	-0.768	-0.894	6.804	16.991	16.991	0.000	0.000	0.000	0.000
7	A	429	ASN	0	-0.043	0.005	9.371	-0.097	-0.097	0.000	0.000	0.000	0.000
8	A	430	GLU	-1	-0.727	-0.855	6.953	31.417	31.417	0.000	0.000	0.000	0.000
9	A	431	ILE	0	-0.008	0.010	9.246	-1.471	-1.471	0.000	0.000	0.000	0.000
10	A	432	THR	0	0.023	-0.003	11.506	-1.505	-1.505	0.000	0.000	0.000	0.000
11	A	433	HIS	0	-0.057	-0.027	12.973	-1.442	-1.442	0.000	0.000	0.000	0.000
12	A	434	LEU	0	-0.003	0.005	10.867	-0.950	-0.950	0.000	0.000	0.000	0.000
13	A	435	LEU	0	-0.024	-0.010	14.722	-0.929	-0.929	0.000	0.000	0.000	0.000
14	A	436	THR	0	-0.037	-0.037	17.209	-0.961	-0.961	0.000	0.000	0.000	0.000
15	A	437	ALA	0	-0.017	0.000	17.381	-0.647	-0.647	0.000	0.000	0.000	0.000
16	A	438	GLN	0	-0.011	-0.004	17.317	0.190	0.190	0.000	0.000	0.000	0.000
17	A	439	LEU	0	-0.040	-0.017	20.444	-0.611	-0.611	0.000	0.000	0.000	0.000
18	A	440	ASP	-1	-0.814	-0.892	23.168	9.985	9.985	0.000	0.000	0.000	0.000
19	A	441	GLU	-1	-0.789	-0.889	25.132	10.005	10.005	0.000	0.000	0.000	0.000
20	A	442	LYS	1	0.879	0.939	26.279	-9.836	-9.836	0.000	0.000	0.000	0.000
21	A	443	LYS	1	0.839	0.916	28.949	-9.568	-9.568	0.000	0.000	0.000	0.000
22	A	444	PHE	0	0.005	-0.016	24.741	-0.144	-0.144	0.000	0.000	0.000	0.000
23	A	445	SER	0	-0.031	-0.019	24.721	0.241	0.241	0.000	0.000	0.000	0.000
24	A	446	VAL	0	-0.019	-0.017	18.040	0.053	0.053	0.000	0.000	0.000	0.000
25	A	447	GLN	0	-0.037	-0.019	20.632	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	448	PRO	0	0.025	0.009	17.252	0.536	0.536	0.000	0.000	0.000	0.000
27	A	449	ALA	0	-0.023	-0.026	14.189	-0.428	-0.428	0.000	0.000	0.000	0.000
28	A	450	ILE	0	-0.019	0.013	16.316	-0.339	-0.339	0.000	0.000	0.000	0.000
29	A	451	THR	0	-0.005	-0.004	14.571	0.612	0.612	0.000	0.000	0.000	0.000
30	A	452	PHE	0	0.010	0.001	16.764	-0.942	-0.942	0.000	0.000	0.000	0.000
31	A	453	ARG	1	0.900	0.953	16.862	-12.159	-12.159	0.000	0.000	0.000	0.000
32	A	454	ASN	0	0.047	0.024	15.969	-0.466	-0.466	0.000	0.000	0.000	0.000
33	A	455	THR	0	0.018	0.017	18.804	-0.247	-0.247	0.000	0.000	0.000	0.000
34	A	456	ALA	0	0.054	0.032	21.533	-0.170	-0.170	0.000	0.000	0.000	0.000
35	A	457	LEU	0	0.008	-0.008	24.608	0.294	0.294	0.000	0.000	0.000	0.000
36	A	458	THR	0	0.013	-0.001	27.212	-0.400	-0.400	0.000	0.000	0.000	0.000
37	A	459	GLU	-1	-0.773	-0.919	30.684	9.299	9.299	0.000	0.000	0.000	0.000
38	A	460	GLU	-1	-0.826	-0.886	32.427	8.576	8.576	0.000	0.000	0.000	0.000
39	A	461	MET	0	-0.011	0.001	24.731	-0.036	-0.036	0.000	0.000	0.000	0.000
40	A	462	LEU	0	-0.011	0.004	28.381	0.178	0.178	0.000	0.000	0.000	0.000
41	A	463	LYS	1	0.839	0.919	30.901	-8.628	-8.628	0.000	0.000	0.000	0.000
42	A	464	ASP	-1	-0.751	-0.846	28.402	10.648	10.648	0.000	0.000	0.000	0.000
43	A	465	TYR	0	-0.057	-0.019	25.518	0.099	0.099	0.000	0.000	0.000	0.000
44	A	466	THR	0	0.025	-0.002	32.154	-0.245	-0.245	0.000	0.000	0.000	0.000
45	A	467	ALA	0	0.006	0.027	35.486	-0.317	-0.317	0.000	0.000	0.000	0.000
46	A	468	LYS	1	0.842	0.903	37.095	-8.190	-8.190	0.000	0.000	0.000	0.000
47	A	469	GLY	0	0.022	0.011	39.883	-0.120	-0.120	0.000	0.000	0.000	0.000
48	A	470	GLU	-1	-0.770	-0.864	41.148	7.630	7.630	0.000	0.000	0.000	0.000
49	A	471	GLU	-1	-0.879	-0.953	39.557	7.572	7.572	0.000	0.000	0.000	0.000
50	A	472	LYS	1	0.827	0.921	35.285	-8.681	-8.681	0.000	0.000	0.000	0.000
51	A	473	ASN	0	-0.046	-0.029	36.809	0.379	0.379	0.000	0.000	0.000	0.000
52	A	474	LYS	1	0.838	0.901	38.186	-7.310	-7.310	0.000	0.000	0.000	0.000
53	A	475	ILE	0	0.018	0.007	32.753	0.121	0.121	0.000	0.000	0.000	0.000
54	A	476	LEU	0	0.003	0.003	33.016	0.321	0.321	0.000	0.000	0.000	0.000
55	A	477	ALA	0	0.032	0.019	33.982	0.220	0.220	0.000	0.000	0.000	0.000
56	A	478	GLU	-1	-0.843	-0.907	31.953	9.991	9.991	0.000	0.000	0.000	0.000
57	A	479	VAL	0	0.006	0.028	28.725	0.334	0.334	0.000	0.000	0.000	0.000
58	A	480	GLN	0	-0.026	-0.029	30.096	0.132	0.132	0.000	0.000	0.000	0.000
59	A	481	GLU	-1	-0.845	-0.905	31.966	9.206	9.206	0.000	0.000	0.000	0.000
60	A	482	THR	0	-0.039	-0.031	26.747	0.248	0.248	0.000	0.000	0.000	0.000
61	A	483	ILE	0	-0.009	-0.006	26.804	0.431	0.431	0.000	0.000	0.000	0.000
62	A	484	LYS	1	0.787	0.881	27.669	-8.972	-8.972	0.000	0.000	0.000	0.000
63	A	485	ILE	0	0.023	0.006	28.597	0.106	0.106	0.000	0.000	0.000	0.000
64	A	486	ALA	0	0.035	0.017	23.869	0.217	0.217	0.000	0.000	0.000	0.000
65	A	487	ASN	0	-0.065	-0.051	24.133	0.906	0.906	0.000	0.000	0.000	0.000
66	A	488	LEU	0	-0.028	-0.013	25.780	0.123	0.123	0.000	0.000	0.000	0.000
67	A	489	ILE	0	-0.009	0.022	21.485	-0.210	-0.210	0.000	0.000	0.000	0.000
68	A	490	PRO	0	0.017	0.015	23.307	0.348	0.348	0.000	0.000	0.000	0.000
69	A	491	ASP	-1	-0.781	-0.887	17.178	18.049	18.049	0.000	0.000	0.000	0.000
70	A	492	LYS	1	0.823	0.881	16.392	-15.705	-15.705	0.000	0.000	0.000	0.000
71	A	493	GLU	-1	-0.918	-0.949	11.100	25.779	25.779	0.000	0.000	0.000	0.000
72	A	494	GLU	-1	-0.913	-0.964	14.943	14.659	14.659	0.000	0.000	0.000	0.000
73	A	495	ARG	1	0.820	0.920	17.648	-14.517	-14.517	0.000	0.000	0.000	0.000
74	A	496	ALA	0	-0.002	-0.003	15.584	-0.522	-0.522	0.000	0.000	0.000	0.000
75	A	497	LEU	0	0.010	0.012	15.118	-0.309	-0.309	0.000	0.000	0.000	0.000
76	A	498	MET	0	0.012	0.002	17.203	-0.517	-0.517	0.000	0.000	0.000	0.000
77	A	499	LEU	0	-0.035	-0.013	20.859	-0.692	-0.692	0.000	0.000	0.000	0.000
78	A	500	GLY	0	-0.008	-0.002	19.336	-0.475	-0.475	0.000	0.000	0.000	0.000
79	A	501	ASP	-1	-0.803	-0.897	19.472	15.000	15.000	0.000	0.000	0.000	0.000
80	A	502	ALA	0	-0.001	0.005	21.367	-0.648	-0.648	0.000	0.000	0.000	0.000
81	A	503	LYS	1	0.978	0.974	23.384	-13.853	-13.853	0.000	0.000	0.000	0.000
82	A	504	LYS	1	0.819	0.903	19.840	-15.469	-15.469	0.000	0.000	0.000	0.000
83	A	505	ARG	1	0.771	0.841	23.788	-11.251	-11.251	0.000	0.000	0.000	0.000
84	A	506	GLU	-1	-0.815	-0.891	26.749	10.162	10.162	0.000	0.000	0.000	0.000
85	A	507	GLU	-1	-0.876	-0.936	25.801	11.226	11.226	0.000	0.000	0.000	0.000
86	A	508	ILE	0	-0.026	-0.013	24.472	-0.321	-0.321	0.000	0.000	0.000	0.000
87	A	509	LEU	0	-0.018	-0.010	28.580	-0.425	-0.425	0.000	0.000	0.000	0.000
88	A	510	LYS	1	0.769	0.865	29.421	-11.375	-11.375	0.000	0.000	0.000	0.000
89	A	511	LEU	0	-0.040	0.006	28.304	-0.280	-0.280	0.000	0.000	0.000	0.000
90	A	512	SER	0	0.004	0.000	32.719	-0.299	-0.299	0.000	0.000	0.000	0.000
91	A	513	ASP	-1	-0.755	-0.886	34.592	8.706	8.706	0.000	0.000	0.000	0.000
92	A	514	ALA	0	-0.016	-0.001	36.114	0.020	0.020	0.000	0.000	0.000	0.000
93	A	515	GLU	-1	-0.805	-0.901	31.034	9.679	9.679	0.000	0.000	0.000	0.000
94	A	516	ARG	1	0.754	0.877	31.058	-9.055	-9.055	0.000	0.000	0.000	0.000
95	A	517	GLU	-1	-0.785	-0.899	31.396	9.000	9.000	0.000	0.000	0.000	0.000
96	A	518	LYS	1	0.788	0.893	31.001	-9.334	-9.334	0.000	0.000	0.000	0.000
97	A	519	LEU	0	0.055	0.026	26.344	0.189	0.189	0.000	0.000	0.000	0.000
98	A	520	LYS	1	0.847	0.943	27.600	-9.020	-9.020	0.000	0.000	0.000	0.000
99	A	521	ASN	0	-0.044	-0.046	29.341	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	522	ASP	-1	-0.845	-0.901	25.795	11.072	11.072	0.000	0.000	0.000	0.000
101	A	523	LEU	0	-0.039	-0.013	23.346	0.348	0.348	0.000	0.000	0.000	0.000
102	A	524	LEU	0	-0.047	-0.026	25.493	0.200	0.200	0.000	0.000	0.000	0.000
103	A	525	ARG	1	0.892	0.937	27.543	-10.537	-10.537	0.000	0.000	0.000	0.000
104	A	526	GLY	0	0.003	0.005	23.486	0.102	0.102	0.000	0.000	0.000	0.000
105	A	527	GLY	0	-0.015	-0.011	23.355	0.336	0.336	0.000	0.000	0.000	0.000
106	A	528	GLU	-1	-0.938	-0.982	24.842	9.864	9.864	0.000	0.000	0.000	0.000
107	A	529	ALA	0	0.008	0.000	24.180	-0.103	-0.103	0.000	0.000	0.000	0.000
108	A	530	GLN	0	-0.033	-0.020	17.998	-0.306	-0.306	0.000	0.000	0.000	0.000
109	A	531	GLN	0	-0.052	-0.024	22.628	-0.189	-0.189	0.000	0.000	0.000	0.000
110	A	532	GLN	0	-0.003	-0.007	25.325	-0.216	-0.216	0.000	0.000	0.000	0.000
111	A	533	ILE	0	0.047	0.021	21.106	-0.102	-0.102	0.000	0.000	0.000	0.000
112	A	534	ASN	0	-0.002	-0.012	20.560	0.387	0.387	0.000	0.000	0.000	0.000
113	A	535	GLU	-1	-0.777	-0.873	23.214	9.803	9.803	0.000	0.000	0.000	0.000
114	A	536	ASP	-1	-0.874	-0.925	26.016	9.948	9.948	0.000	0.000	0.000	0.000
115	A	537	ILE	0	-0.029	-0.010	20.159	-0.278	-0.278	0.000	0.000	0.000	0.000
116	A	538	LEU	0	0.021	0.012	24.415	-0.150	-0.150	0.000	0.000	0.000	0.000
117	A	539	ASN	0	-0.016	-0.002	26.409	-0.529	-0.529	0.000	0.000	0.000	0.000
118	A	540	ARG	1	0.837	0.920	25.971	-10.448	-10.448	0.000	0.000	0.000	0.000
119	A	541	ALA	0	0.021	0.007	24.998	-0.199	-0.199	0.000	0.000	0.000	0.000
120	A	542	THR	0	-0.012	-0.027	26.998	-0.294	-0.294	0.000	0.000	0.000	0.000
121	A	543	LYS	1	0.822	0.893	30.484	-8.571	-8.571	0.000	0.000	0.000	0.000
122	A	544	ASP	-1	-0.750	-0.842	27.135	10.037	10.037	0.000	0.000	0.000	0.000
123	A	545	ILE	0	-0.022	0.009	29.035	-0.173	-0.173	0.000	0.000	0.000	0.000
124	A	546	LYS	1	0.826	0.920	31.803	-8.266	-8.266	0.000	0.000	0.000	0.000
125	A	547	ASP	-1	-0.842	-0.893	34.420	7.689	7.689	0.000	0.000	0.000	0.000
126	A	548	ASN	0	-0.068	-0.053	30.915	-0.386	-0.386	0.000	0.000	0.000	0.000
127	A	549	GLY	0	0.015	0.014	33.402	0.095	0.095	0.000	0.000	0.000	0.000
128	A	550	LYS	1	0.769	0.885	28.501	-9.884	-9.884	0.000	0.000	0.000	0.000
129	A	551	GLU	-1	-0.825	-0.910	29.540	9.248	9.248	0.000	0.000	0.000	0.000
130	A	552	ALA	0	-0.037	-0.023	26.440	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	553	ALA	0	0.007	0.014	25.086	0.020	0.020	0.000	0.000	0.000	0.000
132	A	554	VAL	0	-0.010	-0.003	18.937	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	555	ILE	0	0.007	-0.002	19.535	0.064	0.064	0.000	0.000	0.000	0.000
134	A	556	PRO	0	0.016	0.013	14.117	0.083	0.083	0.000	0.000	0.000	0.000
135	A	557	ILE	0	-0.003	-0.007	15.868	-0.432	-0.432	0.000	0.000	0.000	0.000
136	A	558	GLU	-1	-0.834	-0.899	10.165	22.879	22.879	0.000	0.000	0.000	0.000
137	A	559	MET	0	-0.017	-0.011	14.134	-0.859	-0.859	0.000	0.000	0.000	0.000
138	A	560	GLY	0	0.046	0.016	14.315	-0.919	-0.919	0.000	0.000	0.000	0.000
139	A	561	TYR	0	-0.005	0.007	5.694	0.216	0.216	0.000	0.000	0.000	0.000
140	A	562	GLY	0	0.028	0.010	7.884	0.759	0.759	0.000	0.000	0.000	0.000
141	A	563	HIS	0	-0.061	-0.036	8.644	0.116	0.116	0.000	0.000	0.000	0.000
142	A	564	TRP	0	-0.056	-0.038	7.783	-2.391	-2.391	0.000	0.000	0.000	0.000
143	A	565	THR	0	-0.026	-0.021	12.168	-0.595	-0.595	0.000	0.000	0.000	0.000
144	A	566	VAL	0	-0.014	-0.011	15.706	0.286	0.286	0.000	0.000	0.000	0.000
145	A	567	LEU	0	0.011	0.010	18.080	-0.510	-0.510	0.000	0.000	0.000	0.000
146	A	568	VAL	0	-0.024	-0.017	21.466	0.254	0.254	0.000	0.000	0.000	0.000
147	A	569	ALA	0	0.008	0.019	23.798	-0.356	-0.356	0.000	0.000	0.000	0.000
148	A	570	LYS	1	0.866	0.915	27.070	-9.639	-9.639	0.000	0.000	0.000	0.000
149	A	571	TYR	0	0.007	-0.025	30.161	-0.166	-0.166	0.000	0.000	0.000	0.000
150	A	572	ASP	-1	-0.791	-0.866	33.824	7.390	7.390	0.000	0.000	0.000	0.000
151	A	573	LYS	1	0.876	0.908	37.318	-7.661	-7.661	0.000	0.000	0.000	0.000
152	A	574	LYS	1	0.735	0.869	39.868	-7.286	-7.286	0.000	0.000	0.000	0.000
153	A	575	ASP	-1	-0.815	-0.907	40.434	6.907	6.907	0.000	0.000	0.000	0.000
154	A	576	ASN	0	-0.043	-0.011	39.878	0.114	0.114	0.000	0.000	0.000	0.000
155	A	577	GLN	0	-0.016	-0.015	35.657	-0.162	-0.162	0.000	0.000	0.000	0.000
156	A	578	ILE	0	0.014	0.007	31.412	0.118	0.118	0.000	0.000	0.000	0.000
157	A	579	ILE	0	0.007	0.013	30.566	-0.142	-0.142	0.000	0.000	0.000	0.000
158	A	580	LEU	0	-0.009	-0.006	27.037	0.218	0.218	0.000	0.000	0.000	0.000
159	A	581	THR	0	0.068	0.041	25.239	-0.123	-0.123	0.000	0.000	0.000	0.000
160	A	582	PHE	0	-0.009	-0.015	19.771	0.313	0.313	0.000	0.000	0.000	0.000
161	A	583	ASN	0	0.034	0.005	19.857	-0.615	-0.615	0.000	0.000	0.000	0.000
162	A	584	ASP	-1	-0.718	-0.846	16.436	16.457	16.457	0.000	0.000	0.000	0.000
163	A	585	SER	0	0.061	0.047	14.627	-0.306	-0.306	0.000	0.000	0.000	0.000
164	A	586	LEU	0	-0.015	-0.016	13.700	-0.307	-0.307	0.000	0.000	0.000	0.000
165	A	587	GLY	0	-0.037	-0.039	17.449	-0.492	-0.492	0.000	0.000	0.000	0.000
166	A	588	ASN	0	-0.115	-0.041	18.445	-0.951	-0.951	0.000	0.000	0.000	0.000
167	A	589	SER	0	0.043	0.025	21.777	-0.055	-0.055	0.000	0.000	0.000	0.000
168	A	590	ILE	0	0.016	-0.010	23.056	0.307	0.307	0.000	0.000	0.000	0.000
169	A	591	ASN	0	-0.055	-0.040	24.124	-0.180	-0.180	0.000	0.000	0.000	0.000
170	A	592	TYR	0	-0.022	-0.014	16.804	-0.409	-0.409	0.000	0.000	0.000	0.000
171	A	593	ASP	-1	-0.832	-0.901	21.075	13.090	13.090	0.000	0.000	0.000	0.000
172	A	594	GLY	0	0.056	0.023	23.121	-0.102	-0.102	0.000	0.000	0.000	0.000
173	A	595	GLN	0	-0.049	-0.030	25.940	-0.547	-0.547	0.000	0.000	0.000	0.000
174	A	596	LYS	1	0.741	0.862	18.750	-14.407	-14.407	0.000	0.000	0.000	0.000
175	A	597	LEU	0	0.045	0.034	21.040	-0.157	-0.157	0.000	0.000	0.000	0.000
176	A	598	PRO	0	0.013	-0.007	24.160	-0.267	-0.267	0.000	0.000	0.000	0.000
177	A	599	LYS	1	0.897	0.955	27.696	-9.702	-9.702	0.000	0.000	0.000	0.000
178	A	600	LEU	0	0.015	0.025	23.248	-0.253	-0.253	0.000	0.000	0.000	0.000
179	A	601	ILE	0	0.005	0.005	25.458	-0.231	-0.231	0.000	0.000	0.000	0.000
180	A	602	ASP	-1	-0.923	-0.963	28.630	8.240	8.240	0.000	0.000	0.000	0.000
181	A	603	LYS	1	0.788	0.874	29.835	-9.822	-9.822	0.000	0.000	0.000	0.000
182	A	604	THR	0	-0.028	-0.019	28.833	-0.082	-0.082	0.000	0.000	0.000	0.000
183	A	605	LEU	0	-0.034	-0.028	29.846	-0.230	-0.230	0.000	0.000	0.000	0.000
184	A	606	GLY	0	0.075	0.046	33.312	-0.198	-0.198	0.000	0.000	0.000	0.000
185	A	607	ASN	0	-0.086	-0.048	35.737	-0.278	-0.278	0.000	0.000	0.000	0.000
186	A	608	LEU	0	0.003	0.015	34.121	-0.190	-0.190	0.000	0.000	0.000	0.000
187	A	609	PRO	0	-0.037	-0.022	38.260	-0.090	-0.090	0.000	0.000	0.000	0.000
188	A	610	ASN	0	-0.034	-0.005	39.387	-0.176	-0.176	0.000	0.000	0.000	0.000
189	A	611	LYS	1	0.848	0.910	36.533	-7.290	-7.290	0.000	0.000	0.000	0.000
190	A	612	PRO	0	0.028	0.012	31.577	-0.047	-0.047	0.000	0.000	0.000	0.000
191	A	613	ILE	0	0.005	0.013	33.084	0.019	0.019	0.000	0.000	0.000	0.000
192	A	614	ILE	0	-0.016	-0.008	27.708	0.230	0.230	0.000	0.000	0.000	0.000
193	A	615	ILE	0	-0.037	-0.013	28.684	-0.245	-0.245	0.000	0.000	0.000	0.000
194	A	616	ASP	-1	-0.774	-0.898	24.929	11.542	11.542	0.000	0.000	0.000	0.000
195	A	617	GLU	-1	-0.876	-0.943	23.842	10.347	10.347	0.000	0.000	0.000	0.000
196	A	618	GLN	0	-0.103	-0.042	23.811	-0.208	-0.208	0.000	0.000	0.000	0.000
197	A	619	THR	0	-0.045	-0.014	22.799	-0.203	-0.203	0.000	0.000	0.000	0.000
198	A	620	LYS	1	0.934	0.974	20.241	-12.570	-12.570	0.000	0.000	0.000	0.000
199	A	621	GLN	0	-0.082	-0.042	18.047	0.148	0.148	0.000	0.000	0.000	0.000
200	A	622	GLN	0	0.015	-0.030	13.396	-0.231	-0.231	0.000	0.000	0.000	0.000
201	A	623	THR	0	-0.009	-0.012	15.558	0.047	0.047	0.000	0.000	0.000	0.000
202	A	624	ASP	-1	-0.847	-0.895	11.288	20.200	20.200	0.000	0.000	0.000	0.000
203	A	625	GLN	0	0.044	0.002	9.756	0.522	0.522	0.000	0.000	0.000	0.000
204	A	626	SER	0	-0.015	-0.008	6.995	0.176	0.176	0.000	0.000	0.000	0.000
205	A	627	ALA	0	0.008	-0.008	7.890	0.566	0.566	0.000	0.000	0.000	0.000
206	A	628	CYS	0	0.016	0.038	10.109	-0.968	-0.968	0.000	0.000	0.000	0.000
207	A	629	GLY	0	0.031	0.014	8.932	-1.188	-1.188	0.000	0.000	0.000	0.000
208	A	630	VAL	0	-0.043	-0.016	9.240	-0.933	-0.933	0.000	0.000	0.000	0.000
209	A	631	PHE	0	0.022	-0.008	11.311	-1.143	-1.143	0.000	0.000	0.000	0.000
210	A	632	THR	0	-0.019	-0.002	12.596	-1.230	-1.230	0.000	0.000	0.000	0.000
211	A	633	VAL	0	-0.001	-0.004	12.184	-0.925	-0.925	0.000	0.000	0.000	0.000
212	A	634	ASP	-1	-0.812	-0.897	14.921	13.225	13.225	0.000	0.000	0.000	0.000
213	A	635	ASN	0	0.025	-0.001	17.470	-1.128	-1.128	0.000	0.000	0.000	0.000
214	A	636	GLY	0	0.052	0.030	18.146	-0.649	-0.649	0.000	0.000	0.000	0.000
215	A	637	ILE	0	-0.029	-0.021	17.567	-0.719	-0.719	0.000	0.000	0.000	0.000
216	A	638	LYS	1	0.776	0.883	20.681	-13.576	-13.576	0.000	0.000	0.000	0.000
217	A	639	ILE	0	0.081	0.040	21.825	-0.483	-0.483	0.000	0.000	0.000	0.000
218	A	640	ALA	0	-0.016	-0.004	23.474	-0.479	-0.479	0.000	0.000	0.000	0.000
219	A	641	LYS	1	0.829	0.913	23.569	-12.137	-12.137	0.000	0.000	0.000	0.000
220	A	642	GLY	0	-0.002	0.009	27.496	-0.323	-0.323	0.000	0.000	0.000	0.000
221	A	643	GLN	0	-0.101	-0.052	26.310	-0.317	-0.317	0.000	0.000	0.000	0.000
222	A	644	ALA	0	0.029	0.012	26.342	0.230	0.230	0.000	0.000	0.000	0.000
223	A	645	ILE	0	0.012	0.008	22.006	0.322	0.322	0.000	0.000	0.000	0.000
224	A	646	LEU	0	-0.068	-0.014	19.085	-0.314	-0.314	0.000	0.000	0.000	0.000
225	A	647	SER	0	0.046	0.010	22.713	0.158	0.158	0.000	0.000	0.000	0.000
226	A	648	THR	0	0.004	-0.025	22.953	0.224	0.224	0.000	0.000	0.000	0.000
227	A	649	GLU	-1	-0.847	-0.905	23.623	10.984	10.984	0.000	0.000	0.000	0.000
228	A	650	GLU	-1	-0.787	-0.888	23.621	11.753	11.753	0.000	0.000	0.000	0.000
229	A	651	SER	0	-0.040	-0.027	19.313	0.427	0.427	0.000	0.000	0.000	0.000
230	A	652	LYS	1	0.818	0.904	19.395	-10.454	-10.454	0.000	0.000	0.000	0.000
231	A	653	GLY	0	-0.007	0.002	19.876	-0.045	-0.045	0.000	0.000	0.000	0.000
232	A	654	GLU	-1	-0.765	-0.867	16.549	14.776	14.776	0.000	0.000	0.000	0.000
233	A	655	LYS	1	0.776	0.915	17.095	-12.432	-12.432	0.000	0.000	0.000	0.000
234	A	656	GLY	0	0.074	0.033	14.721	0.130	0.130	0.000	0.000	0.000	0.000
235	A	657	LEU	0	-0.017	-0.008	11.907	1.040	1.040	0.000	0.000	0.000	0.000
236	A	658	ARG	1	0.907	0.926	13.714	-13.849	-13.849	0.000	0.000	0.000	0.000
237	A	659	LEU	0	-0.048	-0.014	14.635	-0.129	-0.129	0.000	0.000	0.000	0.000
238	A	660	ARG	1	0.792	0.907	5.662	-30.590	-30.590	0.000	0.000	0.000	0.000
239	A	661	GLU	-1	-0.893	-0.959	11.546	19.079	19.079	0.000	0.000	0.000	0.000
240	A	662	HIS	0	0.013	0.007	13.666	0.218	0.218	0.000	0.000	0.000	0.000
241	A	663	HIS	1	0.853	0.922	11.906	-18.892	-18.892	0.000	0.000	0.000	0.000
242	A	664	ALA	0	0.022	0.022	10.534	0.520	0.520	0.000	0.000	0.000	0.000
243	A	665	GLN	0	0.013	0.006	11.830	-0.260	-0.260	0.000	0.000	0.000	0.000
244	A	666	ILE	0	0.006	0.001	15.434	-0.238	-0.238	0.000	0.000	0.000	0.000
245	A	667	LEU	0	-0.015	-0.005	9.850	-0.239	-0.239	0.000	0.000	0.000	0.000
246	A	668	THR	0	-0.048	-0.044	13.414	0.165	0.165	0.000	0.000	0.000	0.000
247	A	669	ASP	-1	-0.989	-0.987	14.912	14.432	14.432	0.000	0.000	0.000	0.000
248	A	670	ALA	0	-0.057	-0.035	16.650	-0.822	-0.822	0.000	0.000	0.000	0.000
249	A	671	MET	0	-0.066	-0.021	13.776	0.014	0.014	0.000	0.000	0.000	0.000
250	A	672	PHE	0	0.104	0.044	12.247	1.921	1.921	0.000	0.000	0.000	0.000
251	A	673	LYS	1	0.800	0.894	6.453	-35.527	-35.527	0.000	0.000	0.000	0.000
252	A	674	GLN	0	-0.008	-0.010	7.771	3.275	3.275	0.000	0.000	0.000	0.000
253	A	675	ASP	-1	-0.803	-0.882	7.415	26.833	26.833	0.000	0.000	0.000	0.000
254	A	676	ALA	0	0.025	-0.006	7.642	2.190	2.190	0.000	0.000	0.000	0.000
255	A	677	GLN	0	-0.056	-0.016	1.968	-13.581	-11.186	4.326	-3.313	-3.407	0.014
256	A	678	TRP	0	0.018	0.007	3.336	4.378	5.180	0.080	-0.436	-0.447	-0.003
257	A	679	ILE	0	0.034	0.024	5.615	-0.724	-0.724	0.000	0.000	0.000	0.000
258	A	680	ARG	1	0.782	0.901	1.711	-112.655	-115.257	21.687	-9.872	-9.212	0.113
259	A	681	GLN	0	0.033	0.013	3.419	-0.508	0.020	0.038	-0.363	-0.203	-0.003
260	A	682	GLN	0	0.006	0.012	2.350	-6.861	-4.915	2.541	-1.545	-2.942	0.001

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