FMO DATABASE

FMODB ID: 5J7QZ

Calculation Name: 2UWM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2UWM

Chain ID: A

ChEMBL ID:

UniProt ID: Q46455

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2126684.381903
FMO2-HF: Nuclear repulsion	2050412.525659
FMO2-HF: Total energy	-76271.856244
FMO2-MP2: Total energy	-76502.012742

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:441:GLN)

Summations of interaction energy for fragment #1(A:441: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.
-8.275	-10.938	9.344	1.47	-8.149	0.005

Interaction energy analysis for fragmet #1(A:441:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.024

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	443	TRP	0	-0.020	-0.001	2.363	1.617	-4.478	8.756	2.791	-5.452	-0.009
4	A	444	TRP	0	0.136	0.060	3.257	-1.382	-0.457	0.029	-0.248	-0.705	0.000
5	A	445	GLN	0	0.033	0.021	4.874	-0.382	-0.270	-0.001	-0.010	-0.101	0.000
6	A	446	ALA	0	-0.058	-0.021	6.109	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	447	VAL	0	0.017	0.004	7.405	-0.227	-0.227	0.000	0.000	0.000	0.000
8	A	448	THR	0	0.058	0.023	8.787	-0.147	-0.147	0.000	0.000	0.000	0.000
9	A	449	ARG	1	0.975	1.008	10.536	-1.168	-1.168	0.000	0.000	0.000	0.000
10	A	450	ALA	0	-0.053	-0.033	11.769	-0.095	-0.095	0.000	0.000	0.000	0.000
11	A	451	LEU	0	0.009	0.001	12.108	-0.100	-0.100	0.000	0.000	0.000	0.000
12	A	452	GLU	-1	-0.921	-0.959	14.492	0.277	0.277	0.000	0.000	0.000	0.000
13	A	453	GLU	-1	-0.876	-0.904	16.264	0.675	0.675	0.000	0.000	0.000	0.000
14	A	454	PHE	0	-0.019	-0.017	17.623	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	455	HIS	0	0.008	-0.005	17.124	0.015	0.015	0.000	0.000	0.000	0.000
16	A	456	SER	0	-0.010	0.000	20.616	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	457	ARG	1	0.941	0.985	22.403	-0.448	-0.448	0.000	0.000	0.000	0.000
18	A	458	TYR	0	-0.096	-0.068	22.549	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	459	PRO	0	0.093	0.055	24.212	0.026	0.026	0.000	0.000	0.000	0.000
20	A	460	LEU	0	0.003	0.016	25.624	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	461	ARG	1	0.870	0.941	24.009	-0.426	-0.426	0.000	0.000	0.000	0.000
22	A	462	PRO	0	0.021	0.022	22.393	0.003	0.003	0.000	0.000	0.000	0.000
23	A	463	GLY	0	0.044	0.007	19.199	0.022	0.022	0.000	0.000	0.000	0.000
24	A	464	LEU	0	-0.059	-0.003	15.011	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	465	ALA	0	0.057	0.014	17.353	0.062	0.062	0.000	0.000	0.000	0.000
26	A	466	ARG	1	0.928	0.953	15.123	-0.845	-0.845	0.000	0.000	0.000	0.000
27	A	467	GLU	-1	-0.900	-0.969	15.058	1.219	1.219	0.000	0.000	0.000	0.000
28	A	468	GLU	-1	-0.929	-0.953	17.487	0.729	0.729	0.000	0.000	0.000	0.000
29	A	469	LEU	0	-0.021	-0.015	10.728	0.054	0.054	0.000	0.000	0.000	0.000
30	A	470	ARG	1	0.855	0.928	12.535	-0.989	-0.989	0.000	0.000	0.000	0.000
31	A	471	SER	0	-0.027	-0.024	13.545	0.085	0.085	0.000	0.000	0.000	0.000
32	A	472	ARG	1	0.849	0.918	14.098	-0.978	-0.978	0.000	0.000	0.000	0.000
33	A	473	TYR	0	-0.038	-0.024	9.472	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	474	PHE	0	-0.045	-0.014	5.431	-0.056	-0.056	0.000	0.000	0.000	0.000
35	A	475	SER	0	0.041	0.023	10.572	-0.103	-0.103	0.000	0.000	0.000	0.000
36	A	476	ARG	1	0.935	0.963	12.176	-0.925	-0.925	0.000	0.000	0.000	0.000
37	A	477	LEU	0	0.012	0.021	8.138	-0.170	-0.170	0.000	0.000	0.000	0.000
38	A	478	PRO	0	0.040	0.026	11.375	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	479	ALA	0	0.050	0.024	12.610	0.183	0.183	0.000	0.000	0.000	0.000
40	A	480	ARG	1	0.985	0.976	13.472	-0.555	-0.555	0.000	0.000	0.000	0.000
41	A	481	VAL	0	0.038	0.015	7.738	0.017	0.017	0.000	0.000	0.000	0.000
42	A	482	TYR	0	0.046	0.011	8.365	0.633	0.633	0.000	0.000	0.000	0.000
43	A	483	GLN	0	-0.034	-0.027	9.730	0.140	0.140	0.000	0.000	0.000	0.000
44	A	484	ALA	0	-0.001	-0.004	9.489	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	485	LEU	0	0.003	0.018	2.858	-1.890	-0.810	0.267	-0.441	-0.905	0.006
46	A	486	LEU	0	-0.009	-0.004	6.779	0.130	0.130	0.000	0.000	0.000	0.000
47	A	487	GLU	-1	-0.862	-0.926	9.443	0.331	0.331	0.000	0.000	0.000	0.000
48	A	488	GLU	-1	-0.825	-0.879	5.771	-0.266	-0.266	0.000	0.000	0.000	0.000
49	A	489	TRP	0	0.020	-0.009	2.845	-1.827	-0.512	0.293	-0.622	-0.986	0.008
50	A	490	SER	0	-0.028	-0.011	8.519	-0.351	-0.351	0.000	0.000	0.000	0.000
51	A	491	ARG	1	0.747	0.837	9.971	-0.463	-0.463	0.000	0.000	0.000	0.000
52	A	492	GLU	-1	-0.850	-0.886	7.172	-0.333	-0.333	0.000	0.000	0.000	0.000
53	A	493	GLY	0	-0.017	0.003	11.385	-0.105	-0.105	0.000	0.000	0.000	0.000
54	A	494	ARG	1	0.794	0.873	7.999	0.203	0.203	0.000	0.000	0.000	0.000
55	A	495	LEU	0	-0.059	-0.035	9.395	0.112	0.112	0.000	0.000	0.000	0.000
56	A	496	GLN	0	-0.036	-0.022	12.920	-0.129	-0.129	0.000	0.000	0.000	0.000
57	A	497	LEU	0	-0.020	-0.019	12.268	0.096	0.096	0.000	0.000	0.000	0.000
58	A	498	ALA	0	0.056	0.043	16.367	-0.101	-0.101	0.000	0.000	0.000	0.000
59	A	499	ALA	0	-0.056	-0.029	18.757	0.072	0.072	0.000	0.000	0.000	0.000
60	A	500	ASN	0	-0.016	-0.024	19.643	0.037	0.037	0.000	0.000	0.000	0.000
61	A	501	THR	0	0.007	0.024	18.261	0.044	0.044	0.000	0.000	0.000	0.000
62	A	502	VAL	0	-0.013	-0.001	12.246	0.014	0.014	0.000	0.000	0.000	0.000
63	A	503	ALA	0	0.035	0.015	15.608	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	504	LEU	0	0.044	0.028	11.728	0.109	0.109	0.000	0.000	0.000	0.000
65	A	505	ALA	0	0.001	0.008	14.640	-0.076	-0.076	0.000	0.000	0.000	0.000
66	A	506	GLY	0	0.013	0.006	16.638	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	507	PHE	0	-0.049	-0.014	19.033	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	508	THR	0	0.004	-0.001	20.676	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	509	PRO	0	0.008	0.017	24.354	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	510	SER	0	-0.036	-0.034	26.291	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	511	PHE	0	-0.006	-0.004	28.672	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	512	SER	0	0.032	0.007	31.954	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	513	GLU	-1	-0.798	-0.912	33.214	0.148	0.148	0.000	0.000	0.000	0.000
74	A	514	THR	0	0.006	-0.001	35.581	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	515	GLN	0	0.051	0.022	34.409	0.004	0.004	0.000	0.000	0.000	0.000
76	A	516	LYS	1	0.835	0.916	29.562	-0.156	-0.156	0.000	0.000	0.000	0.000
77	A	517	LYS	1	0.791	0.880	32.861	-0.110	-0.110	0.000	0.000	0.000	0.000
78	A	518	LEU	0	0.062	0.029	35.507	0.002	0.002	0.000	0.000	0.000	0.000
79	A	519	LEU	0	-0.003	0.016	29.856	0.003	0.003	0.000	0.000	0.000	0.000
80	A	520	LYS	1	0.941	0.972	28.839	-0.176	-0.176	0.000	0.000	0.000	0.000
81	A	521	ASP	-1	-0.770	-0.865	32.982	0.124	0.124	0.000	0.000	0.000	0.000
82	A	522	LEU	0	-0.017	-0.015	34.864	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	523	GLU	-1	-0.884	-0.938	29.095	0.250	0.250	0.000	0.000	0.000	0.000
84	A	524	ASP	-1	-0.812	-0.895	33.074	0.147	0.147	0.000	0.000	0.000	0.000
85	A	525	LYS	1	0.934	0.977	35.487	-0.133	-0.133	0.000	0.000	0.000	0.000
86	A	526	TYR	0	-0.014	-0.001	34.999	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	527	ARG	1	0.806	0.885	31.878	-0.166	-0.166	0.000	0.000	0.000	0.000
88	A	528	VAL	0	-0.022	-0.008	35.127	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	529	SER	0	-0.055	-0.038	38.574	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	530	ARG	1	0.839	0.901	35.977	-0.149	-0.149	0.000	0.000	0.000	0.000
91	A	531	TRP	0	-0.014	-0.017	36.543	0.005	0.005	0.000	0.000	0.000	0.000
92	A	532	GLN	0	-0.017	0.012	40.198	0.000	0.000	0.000	0.000	0.000	0.000
93	A	533	PRO	0	-0.023	0.004	38.748	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	534	PRO	0	-0.029	-0.006	39.877	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	535	SER	0	0.002	-0.029	41.449	0.010	0.010	0.000	0.000	0.000	0.000
96	A	536	PHE	0	0.004	-0.002	38.871	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	537	LYS	1	0.987	0.974	42.245	-0.126	-0.126	0.000	0.000	0.000	0.000
98	A	538	GLU	-1	-0.862	-0.905	45.119	0.117	0.117	0.000	0.000	0.000	0.000
99	A	539	VAL	0	-0.011	0.001	39.577	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	540	ALA	0	0.006	0.003	43.077	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	541	GLY	0	0.004	0.011	44.163	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	542	SER	0	-0.031	-0.025	43.917	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	543	PHE	0	-0.065	-0.044	40.177	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	544	ASN	0	-0.062	-0.015	43.853	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	545	LEU	0	-0.013	0.000	39.809	0.001	0.001	0.000	0.000	0.000	0.000
106	A	546	ASP	-1	-0.840	-0.915	43.662	0.120	0.120	0.000	0.000	0.000	0.000
107	A	547	PRO	0	-0.029	-0.040	42.387	0.008	0.008	0.000	0.000	0.000	0.000
108	A	548	SER	0	0.005	0.000	40.365	0.007	0.007	0.000	0.000	0.000	0.000
109	A	549	GLU	-1	-0.803	-0.888	38.159	0.162	0.162	0.000	0.000	0.000	0.000
110	A	550	LEU	0	-0.007	-0.002	37.444	0.010	0.010	0.000	0.000	0.000	0.000
111	A	551	GLU	-1	-0.872	-0.953	35.844	0.236	0.236	0.000	0.000	0.000	0.000
112	A	552	GLU	-1	-0.953	-0.972	33.480	0.232	0.232	0.000	0.000	0.000	0.000
113	A	553	LEU	0	-0.017	-0.011	32.636	0.020	0.020	0.000	0.000	0.000	0.000
114	A	554	LEU	0	0.013	-0.006	32.084	0.017	0.017	0.000	0.000	0.000	0.000
115	A	555	HIS	0	-0.014	-0.006	29.989	0.035	0.035	0.000	0.000	0.000	0.000
116	A	556	TYR	0	-0.061	-0.043	24.818	0.031	0.031	0.000	0.000	0.000	0.000
117	A	557	LEU	0	0.065	0.022	27.129	0.032	0.032	0.000	0.000	0.000	0.000
118	A	558	VAL	0	-0.066	-0.025	27.759	0.019	0.019	0.000	0.000	0.000	0.000
119	A	559	ARG	1	0.866	0.929	25.051	-0.326	-0.326	0.000	0.000	0.000	0.000
120	A	560	GLU	-1	-0.860	-0.903	22.924	0.423	0.423	0.000	0.000	0.000	0.000
121	A	561	GLY	0	-0.012	-0.013	23.006	0.040	0.040	0.000	0.000	0.000	0.000
122	A	562	VAL	0	-0.002	-0.001	25.236	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	563	LEU	0	-0.026	-0.008	27.569	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	564	VAL	0	-0.015	-0.013	29.036	0.026	0.026	0.000	0.000	0.000	0.000
125	A	565	LYS	1	0.877	0.949	31.455	-0.233	-0.233	0.000	0.000	0.000	0.000
126	A	566	ILE	0	-0.061	-0.023	34.377	0.007	0.007	0.000	0.000	0.000	0.000
127	A	567	ASN	0	0.043	0.003	36.906	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	568	ASP	-1	-0.855	-0.933	39.062	0.194	0.194	0.000	0.000	0.000	0.000
129	A	569	GLU	-1	-0.963	-0.964	40.977	0.132	0.132	0.000	0.000	0.000	0.000
130	A	570	PHE	0	0.007	-0.015	40.064	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	571	TYR	0	0.031	0.011	34.070	0.012	0.012	0.000	0.000	0.000	0.000
132	A	572	TRP	0	0.024	-0.001	34.612	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	573	HIS	0	0.051	0.020	29.405	0.016	0.016	0.000	0.000	0.000	0.000
134	A	574	ARG	1	0.967	0.987	23.155	-0.418	-0.418	0.000	0.000	0.000	0.000
135	A	575	GLN	0	-0.019	-0.020	27.934	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	576	ALA	0	0.043	0.039	30.547	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	577	LEU	0	0.032	0.017	30.890	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	578	GLY	0	-0.045	-0.025	30.210	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	579	GLU	-1	-0.812	-0.897	31.026	0.151	0.151	0.000	0.000	0.000	0.000
140	A	580	ALA	0	0.022	0.013	33.916	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	581	ARG	1	0.905	0.951	29.281	-0.281	-0.281	0.000	0.000	0.000	0.000
142	A	582	GLU	-1	-0.835	-0.899	32.098	0.180	0.180	0.000	0.000	0.000	0.000
143	A	583	VAL	0	0.013	0.026	34.708	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	584	ILE	0	-0.024	-0.011	37.317	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	585	LYS	1	0.832	0.895	30.966	-0.217	-0.217	0.000	0.000	0.000	0.000
146	A	586	ASN	0	-0.013	-0.016	36.890	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	587	LEU	0	0.003	0.031	39.634	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	588	ALA	0	-0.010	-0.015	39.663	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	589	SER	0	-0.094	-0.045	39.733	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	590	THR	0	-0.026	-0.007	41.464	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	591	GLY	0	0.019	0.012	44.336	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	592	PRO	0	-0.038	-0.028	44.920	0.004	0.004	0.000	0.000	0.000	0.000
153	A	593	PHE	0	0.037	0.027	41.090	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	594	GLY	0	0.030	0.002	46.589	0.004	0.004	0.000	0.000	0.000	0.000
155	A	595	LEU	0	-0.027	-0.021	46.567	0.001	0.001	0.000	0.000	0.000	0.000
156	A	596	ALA	0	-0.042	-0.022	47.721	0.002	0.002	0.000	0.000	0.000	0.000
157	A	597	GLU	-1	-0.707	-0.861	47.889	0.100	0.100	0.000	0.000	0.000	0.000
158	A	598	ALA	0	0.024	0.013	43.527	0.001	0.001	0.000	0.000	0.000	0.000
159	A	599	ARG	1	0.781	0.866	44.541	-0.090	-0.090	0.000	0.000	0.000	0.000
160	A	600	ASP	-1	-0.834	-0.897	46.849	0.089	0.089	0.000	0.000	0.000	0.000
161	A	601	ALA	0	-0.016	-0.002	43.291	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	602	LEU	0	-0.047	-0.022	39.626	0.003	0.003	0.000	0.000	0.000	0.000
163	A	603	GLY	0	0.001	0.018	43.367	0.001	0.001	0.000	0.000	0.000	0.000
164	A	604	SER	0	-0.013	-0.015	44.305	0.000	0.000	0.000	0.000	0.000	0.000
165	A	605	SER	0	0.004	-0.022	46.427	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	606	ARG	1	0.998	0.976	46.968	-0.095	-0.095	0.000	0.000	0.000	0.000
167	A	607	LYS	1	0.921	0.983	46.799	-0.113	-0.113	0.000	0.000	0.000	0.000
168	A	608	TYR	0	0.050	0.030	43.232	0.001	0.001	0.000	0.000	0.000	0.000
169	A	609	VAL	0	0.012	0.006	42.725	0.008	0.008	0.000	0.000	0.000	0.000
170	A	610	LEU	0	-0.027	-0.010	42.951	0.005	0.005	0.000	0.000	0.000	0.000
171	A	611	PRO	0	0.055	0.023	41.957	0.006	0.006	0.000	0.000	0.000	0.000
172	A	612	LEU	0	0.009	0.022	36.661	0.011	0.011	0.000	0.000	0.000	0.000
173	A	613	LEU	0	-0.028	-0.030	38.649	0.010	0.010	0.000	0.000	0.000	0.000
174	A	614	GLU	-1	-0.921	-0.966	40.223	0.154	0.154	0.000	0.000	0.000	0.000
175	A	615	TYR	0	0.040	0.022	31.122	0.010	0.010	0.000	0.000	0.000	0.000
176	A	616	LEU	0	-0.044	-0.030	34.286	0.017	0.017	0.000	0.000	0.000	0.000
177	A	617	ASP	-1	-0.749	-0.824	36.137	0.175	0.175	0.000	0.000	0.000	0.000
178	A	618	GLN	0	0.017	0.011	35.340	0.000	0.000	0.000	0.000	0.000	0.000
179	A	619	VAL	0	-0.087	-0.047	31.373	0.013	0.013	0.000	0.000	0.000	0.000
180	A	620	LYS	1	0.838	0.932	32.234	-0.228	-0.228	0.000	0.000	0.000	0.000
181	A	621	PHE	0	-0.006	0.000	32.007	0.008	0.008	0.000	0.000	0.000	0.000
182	A	622	THR	0	-0.007	-0.027	34.125	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	623	ARG	1	0.958	0.969	37.912	-0.157	-0.157	0.000	0.000	0.000	0.000
184	A	624	ARG	1	0.878	0.934	40.540	-0.135	-0.135	0.000	0.000	0.000	0.000
185	A	625	VAL	0	-0.045	-0.033	44.087	0.002	0.002	0.000	0.000	0.000	0.000
186	A	626	GLY	0	0.038	0.031	46.977	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	627	ASP	-1	-0.870	-0.923	49.250	0.112	0.112	0.000	0.000	0.000	0.000
188	A	628	LYS	1	0.824	0.903	47.646	-0.103	-0.103	0.000	0.000	0.000	0.000
189	A	629	ARG	1	0.837	0.911	41.816	-0.147	-0.147	0.000	0.000	0.000	0.000
190	A	630	VAL	0	0.044	0.032	40.773	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	631	VAL	0	0.038	0.010	35.342	0.007	0.007	0.000	0.000	0.000	0.000
192	A	632	VAL	0	-0.053	-0.016	34.218	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	633	GLY	0	-0.015	-0.004	34.124	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:441:GLN)