FMO DATABASE

FMODB ID: YV372

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2130618.766102
FMO2-HF: Nuclear repulsion	2054346.45736
FMO2-HF: Total energy	-76272.308742
FMO2-MP2: Total energy	-76502.511281

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.
-17.187	-13.082	6.134	-0.875	-9.363	0.023

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 : -0.002 / q_NPA : -0.017

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	-0.032	-0.029	2.451	-2.105	-2.430	4.696	1.125	-5.496	0.000
4	A	444	TRP	0	0.138	0.078	3.053	-3.161	-1.657	0.051	-0.461	-1.094	0.002
5	A	445	GLN	0	0.036	0.016	4.598	-1.060	-0.961	-0.001	-0.012	-0.085	0.000
6	A	446	ALA	0	-0.065	-0.020	6.426	-0.370	-0.370	0.000	0.000	0.000	0.000
7	A	447	VAL	0	-0.017	-0.015	7.212	-0.395	-0.395	0.000	0.000	0.000	0.000
8	A	448	THR	0	0.036	0.014	8.518	-0.274	-0.274	0.000	0.000	0.000	0.000
9	A	449	ARG	1	1.007	1.017	10.691	-1.427	-1.427	0.000	0.000	0.000	0.000
10	A	450	ALA	0	-0.046	-0.027	12.126	-0.147	-0.147	0.000	0.000	0.000	0.000
11	A	451	LEU	0	0.003	0.006	11.822	-0.140	-0.140	0.000	0.000	0.000	0.000
12	A	452	GLU	-1	-0.896	-0.948	13.801	0.566	0.566	0.000	0.000	0.000	0.000
13	A	453	GLU	-1	-0.842	-0.864	16.447	0.793	0.793	0.000	0.000	0.000	0.000
14	A	454	PHE	0	-0.025	-0.019	17.718	-0.082	-0.082	0.000	0.000	0.000	0.000
15	A	455	HIS	0	0.009	-0.004	17.144	0.019	0.019	0.000	0.000	0.000	0.000
16	A	456	SER	0	-0.024	-0.021	20.427	-0.066	-0.066	0.000	0.000	0.000	0.000
17	A	457	ARG	1	0.941	0.981	22.217	-0.543	-0.543	0.000	0.000	0.000	0.000
18	A	458	TYR	0	-0.078	-0.053	22.171	-0.052	-0.052	0.000	0.000	0.000	0.000
19	A	459	PRO	0	0.080	0.043	24.253	0.023	0.023	0.000	0.000	0.000	0.000
20	A	460	LEU	0	0.010	0.019	25.535	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	461	ARG	1	0.861	0.934	23.541	-0.495	-0.495	0.000	0.000	0.000	0.000
22	A	462	PRO	0	0.021	0.031	21.740	0.011	0.011	0.000	0.000	0.000	0.000
23	A	463	GLY	0	0.049	-0.005	18.472	0.030	0.030	0.000	0.000	0.000	0.000
24	A	464	LEU	0	-0.018	0.017	14.732	-0.072	-0.072	0.000	0.000	0.000	0.000
25	A	465	ALA	0	0.052	0.012	17.084	0.043	0.043	0.000	0.000	0.000	0.000
26	A	466	ARG	1	0.879	0.934	14.958	-0.769	-0.769	0.000	0.000	0.000	0.000
27	A	467	GLU	-1	-0.811	-0.922	14.481	1.251	1.251	0.000	0.000	0.000	0.000
28	A	468	GLU	-1	-0.895	-0.910	16.799	0.814	0.814	0.000	0.000	0.000	0.000
29	A	469	LEU	0	-0.027	-0.019	10.510	0.044	0.044	0.000	0.000	0.000	0.000
30	A	470	ARG	1	0.800	0.902	12.147	-0.836	-0.836	0.000	0.000	0.000	0.000
31	A	471	SER	0	-0.012	-0.051	13.289	0.099	0.099	0.000	0.000	0.000	0.000
32	A	472	ARG	1	0.825	0.884	14.058	-1.097	-1.097	0.000	0.000	0.000	0.000
33	A	473	TYR	0	-0.036	-0.020	9.635	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	474	PHE	0	-0.014	-0.002	5.608	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	475	SER	0	0.015	0.012	10.816	-0.167	-0.167	0.000	0.000	0.000	0.000
36	A	476	ARG	1	0.927	0.961	11.998	-0.960	-0.960	0.000	0.000	0.000	0.000
37	A	477	LEU	0	-0.004	0.022	8.254	-0.145	-0.145	0.000	0.000	0.000	0.000
38	A	478	PRO	0	0.029	0.013	11.727	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	479	ALA	0	0.068	0.032	12.877	0.171	0.171	0.000	0.000	0.000	0.000
40	A	480	ARG	1	0.948	0.962	13.866	-0.380	-0.380	0.000	0.000	0.000	0.000
41	A	481	VAL	0	0.058	0.027	8.336	0.052	0.052	0.000	0.000	0.000	0.000
42	A	482	TYR	0	0.024	0.002	8.836	0.340	0.340	0.000	0.000	0.000	0.000
43	A	483	GLN	0	-0.003	-0.016	9.459	0.262	0.262	0.000	0.000	0.000	0.000
44	A	484	ALA	0	-0.006	0.003	9.611	-0.055	-0.055	0.000	0.000	0.000	0.000
45	A	485	LEU	0	-0.004	0.015	2.762	-2.497	-1.182	0.455	-0.629	-1.141	0.008
46	A	486	LEU	0	-0.016	-0.010	6.890	0.274	0.274	0.000	0.000	0.000	0.000
47	A	487	GLU	-1	-0.851	-0.911	9.141	0.112	0.112	0.000	0.000	0.000	0.000
48	A	488	GLU	-1	-0.810	-0.871	5.503	-0.853	-0.853	0.000	0.000	0.000	0.000
49	A	489	TRP	0	0.016	-0.004	2.549	-2.859	-1.347	0.933	-0.898	-1.547	0.013
50	A	490	SER	0	-0.082	-0.040	8.051	-0.294	-0.294	0.000	0.000	0.000	0.000
51	A	491	ARG	1	0.762	0.829	9.658	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	492	GLU	-1	-0.855	-0.890	6.484	-0.404	-0.404	0.000	0.000	0.000	0.000
53	A	493	GLY	0	-0.006	0.002	10.631	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	494	ARG	1	0.795	0.865	7.485	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	495	LEU	0	-0.041	-0.024	9.103	0.188	0.188	0.000	0.000	0.000	0.000
56	A	496	GLN	0	-0.029	-0.008	12.587	-0.201	-0.201	0.000	0.000	0.000	0.000
57	A	497	LEU	0	-0.018	-0.021	11.962	0.076	0.076	0.000	0.000	0.000	0.000
58	A	498	ALA	0	0.058	0.054	16.003	-0.109	-0.109	0.000	0.000	0.000	0.000
59	A	499	ALA	0	-0.002	0.000	18.501	0.062	0.062	0.000	0.000	0.000	0.000
60	A	500	ASN	0	-0.061	-0.042	19.944	0.016	0.016	0.000	0.000	0.000	0.000
61	A	501	THR	0	-0.022	-0.002	18.076	0.060	0.060	0.000	0.000	0.000	0.000
62	A	502	VAL	0	-0.032	-0.018	11.946	0.008	0.008	0.000	0.000	0.000	0.000
63	A	503	ALA	0	0.019	0.010	15.412	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	504	LEU	0	0.026	0.016	11.984	0.129	0.129	0.000	0.000	0.000	0.000
65	A	505	ALA	0	-0.002	0.006	13.991	-0.136	-0.136	0.000	0.000	0.000	0.000
66	A	506	GLY	0	0.012	0.008	15.901	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	507	PHE	0	-0.019	0.001	18.468	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	508	THR	0	-0.002	-0.017	20.253	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	509	PRO	0	-0.023	0.016	23.765	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	510	SER	0	-0.021	-0.030	25.899	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	511	PHE	0	0.003	0.005	28.551	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	512	SER	0	0.031	-0.004	31.575	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	513	GLU	-1	-0.801	-0.915	32.472	0.187	0.187	0.000	0.000	0.000	0.000
74	A	514	THR	0	0.017	0.008	34.885	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	515	GLN	0	0.043	0.030	34.019	0.005	0.005	0.000	0.000	0.000	0.000
76	A	516	LYS	1	0.828	0.915	29.043	-0.202	-0.202	0.000	0.000	0.000	0.000
77	A	517	LYS	1	0.777	0.876	32.375	-0.123	-0.123	0.000	0.000	0.000	0.000
78	A	518	LEU	0	0.045	0.014	35.110	0.000	0.000	0.000	0.000	0.000	0.000
79	A	519	LEU	0	-0.005	0.006	29.319	0.002	0.002	0.000	0.000	0.000	0.000
80	A	520	LYS	1	0.948	0.977	28.184	-0.204	-0.204	0.000	0.000	0.000	0.000
81	A	521	ASP	-1	-0.768	-0.856	32.782	0.131	0.131	0.000	0.000	0.000	0.000
82	A	522	LEU	0	-0.004	-0.003	34.454	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	523	GLU	-1	-0.830	-0.900	29.152	0.231	0.231	0.000	0.000	0.000	0.000
84	A	524	ASP	-1	-0.822	-0.903	32.991	0.143	0.143	0.000	0.000	0.000	0.000
85	A	525	LYS	1	0.928	0.973	35.409	-0.134	-0.134	0.000	0.000	0.000	0.000
86	A	526	TYR	0	-0.037	-0.014	34.964	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	527	ARG	1	0.756	0.848	31.430	-0.170	-0.170	0.000	0.000	0.000	0.000
88	A	528	VAL	0	-0.019	-0.006	34.968	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	529	SER	0	-0.050	-0.039	38.382	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	530	ARG	1	0.814	0.879	35.962	-0.126	-0.126	0.000	0.000	0.000	0.000
91	A	531	TRP	0	-0.013	-0.021	36.541	0.006	0.006	0.000	0.000	0.000	0.000
92	A	532	GLN	0	0.002	0.017	40.236	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	533	PRO	0	0.004	0.015	38.829	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	534	PRO	0	-0.022	0.003	39.878	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	535	SER	0	0.002	-0.046	41.249	0.010	0.010	0.000	0.000	0.000	0.000
96	A	536	PHE	0	0.007	-0.002	38.485	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	537	LYS	1	0.883	0.919	41.806	-0.131	-0.131	0.000	0.000	0.000	0.000
98	A	538	GLU	-1	-0.829	-0.891	44.681	0.118	0.118	0.000	0.000	0.000	0.000
99	A	539	VAL	0	-0.015	0.001	39.070	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	540	ALA	0	0.014	0.007	42.552	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	541	GLY	0	0.012	0.011	43.901	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	542	SER	0	-0.039	-0.038	43.236	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	543	PHE	0	-0.057	-0.030	40.005	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	544	ASN	0	-0.055	-0.018	43.637	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	545	LEU	0	-0.016	0.004	39.268	0.002	0.002	0.000	0.000	0.000	0.000
106	A	546	ASP	-1	-0.839	-0.916	42.941	0.135	0.135	0.000	0.000	0.000	0.000
107	A	547	PRO	0	-0.038	-0.041	41.590	0.009	0.009	0.000	0.000	0.000	0.000
108	A	548	SER	0	0.002	0.004	39.703	0.008	0.008	0.000	0.000	0.000	0.000
109	A	549	GLU	-1	-0.788	-0.883	37.276	0.186	0.186	0.000	0.000	0.000	0.000
110	A	550	LEU	0	-0.013	0.000	36.647	0.012	0.012	0.000	0.000	0.000	0.000
111	A	551	GLU	-1	-0.807	-0.895	35.679	0.249	0.249	0.000	0.000	0.000	0.000
112	A	552	GLU	-1	-0.955	-0.970	32.791	0.269	0.269	0.000	0.000	0.000	0.000
113	A	553	LEU	0	-0.002	-0.009	31.981	0.024	0.024	0.000	0.000	0.000	0.000
114	A	554	LEU	0	0.006	0.000	31.586	0.015	0.015	0.000	0.000	0.000	0.000
115	A	555	HIS	0	0.023	0.009	30.255	0.042	0.042	0.000	0.000	0.000	0.000
116	A	556	TYR	0	-0.071	-0.055	24.306	0.037	0.037	0.000	0.000	0.000	0.000
117	A	557	LEU	0	0.065	0.021	26.746	0.033	0.033	0.000	0.000	0.000	0.000
118	A	558	VAL	0	-0.055	-0.013	27.446	0.014	0.014	0.000	0.000	0.000	0.000
119	A	559	ARG	1	0.846	0.912	24.387	-0.341	-0.341	0.000	0.000	0.000	0.000
120	A	560	GLU	-1	-0.813	-0.879	22.603	0.463	0.463	0.000	0.000	0.000	0.000
121	A	561	GLY	0	-0.034	-0.017	22.976	0.024	0.024	0.000	0.000	0.000	0.000
122	A	562	VAL	0	-0.005	-0.002	25.071	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	563	LEU	0	-0.020	-0.007	27.098	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	564	VAL	0	-0.030	-0.023	28.918	0.028	0.028	0.000	0.000	0.000	0.000
125	A	565	LYS	1	0.881	0.950	31.284	-0.241	-0.241	0.000	0.000	0.000	0.000
126	A	566	ILE	0	-0.066	-0.023	34.261	0.007	0.007	0.000	0.000	0.000	0.000
127	A	567	ASN	0	0.022	-0.004	36.695	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	568	ASP	-1	-0.842	-0.932	38.768	0.203	0.203	0.000	0.000	0.000	0.000
129	A	569	GLU	-1	-0.890	-0.908	40.527	0.128	0.128	0.000	0.000	0.000	0.000
130	A	570	PHE	0	0.002	-0.014	40.025	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	571	TYR	0	0.023	-0.015	34.026	0.010	0.010	0.000	0.000	0.000	0.000
132	A	572	TRP	0	0.011	-0.006	34.480	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	573	HIS	0	0.053	0.015	29.399	0.015	0.015	0.000	0.000	0.000	0.000
134	A	574	ARG	1	0.925	0.969	22.248	-0.419	-0.419	0.000	0.000	0.000	0.000
135	A	575	GLN	0	-0.001	-0.010	28.153	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	576	ALA	0	0.037	0.038	30.447	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	577	LEU	0	0.038	0.019	30.732	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	578	GLY	0	-0.041	-0.024	30.223	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	579	GLU	-1	-0.786	-0.879	31.039	0.117	0.117	0.000	0.000	0.000	0.000
140	A	580	ALA	0	0.002	0.009	34.012	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	581	ARG	1	0.921	0.963	29.339	-0.251	-0.251	0.000	0.000	0.000	0.000
142	A	582	GLU	-1	-0.841	-0.886	32.199	0.134	0.134	0.000	0.000	0.000	0.000
143	A	583	VAL	0	0.007	0.022	34.798	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	584	ILE	0	-0.019	-0.018	37.438	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	585	LYS	1	0.830	0.890	31.534	-0.166	-0.166	0.000	0.000	0.000	0.000
146	A	586	ASN	0	-0.021	-0.020	36.210	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	587	LEU	0	0.006	0.027	39.427	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	588	ALA	0	-0.018	-0.012	39.583	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	589	SER	0	-0.090	-0.046	39.704	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	590	THR	0	-0.038	-0.023	41.424	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	591	GLY	0	0.031	0.019	44.436	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	592	PRO	0	-0.035	-0.032	44.950	0.005	0.005	0.000	0.000	0.000	0.000
153	A	593	PHE	0	0.023	0.026	41.093	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	594	GLY	0	0.052	0.010	46.467	0.005	0.005	0.000	0.000	0.000	0.000
155	A	595	LEU	0	-0.033	-0.023	46.525	0.001	0.001	0.000	0.000	0.000	0.000
156	A	596	ALA	0	-0.048	-0.014	48.120	0.001	0.001	0.000	0.000	0.000	0.000
157	A	597	GLU	-1	-0.699	-0.855	47.800	0.087	0.087	0.000	0.000	0.000	0.000
158	A	598	ALA	0	0.030	0.012	43.692	0.001	0.001	0.000	0.000	0.000	0.000
159	A	599	ARG	1	0.760	0.858	44.610	-0.078	-0.078	0.000	0.000	0.000	0.000
160	A	600	ASP	-1	-0.818	-0.886	46.862	0.077	0.077	0.000	0.000	0.000	0.000
161	A	601	ALA	0	-0.006	0.005	43.443	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	602	LEU	0	-0.044	-0.021	39.583	0.003	0.003	0.000	0.000	0.000	0.000
163	A	603	GLY	0	0.001	0.014	43.269	0.001	0.001	0.000	0.000	0.000	0.000
164	A	604	SER	0	-0.002	-0.005	44.157	0.001	0.001	0.000	0.000	0.000	0.000
165	A	605	SER	0	-0.013	-0.033	46.289	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	606	ARG	1	0.985	0.970	46.714	-0.086	-0.086	0.000	0.000	0.000	0.000
167	A	607	LYS	1	0.897	0.976	46.243	-0.112	-0.112	0.000	0.000	0.000	0.000
168	A	608	TYR	0	0.028	0.023	42.673	0.002	0.002	0.000	0.000	0.000	0.000
169	A	609	VAL	0	0.021	0.001	42.437	0.008	0.008	0.000	0.000	0.000	0.000
170	A	610	LEU	0	-0.023	0.000	42.968	0.003	0.003	0.000	0.000	0.000	0.000
171	A	611	PRO	0	0.047	0.018	41.787	0.006	0.006	0.000	0.000	0.000	0.000
172	A	612	LEU	0	0.005	0.022	36.662	0.011	0.011	0.000	0.000	0.000	0.000
173	A	613	LEU	0	0.003	-0.015	38.413	0.009	0.009	0.000	0.000	0.000	0.000
174	A	614	GLU	-1	-0.910	-0.961	40.114	0.144	0.144	0.000	0.000	0.000	0.000
175	A	615	TYR	0	0.035	0.016	30.925	0.008	0.008	0.000	0.000	0.000	0.000
176	A	616	LEU	0	-0.045	-0.028	34.200	0.015	0.015	0.000	0.000	0.000	0.000
177	A	617	ASP	-1	-0.736	-0.823	35.834	0.161	0.161	0.000	0.000	0.000	0.000
178	A	618	GLN	0	0.037	0.025	35.299	0.004	0.004	0.000	0.000	0.000	0.000
179	A	619	VAL	0	-0.087	-0.046	31.185	0.014	0.014	0.000	0.000	0.000	0.000
180	A	620	LYS	1	0.802	0.900	32.069	-0.217	-0.217	0.000	0.000	0.000	0.000
181	A	621	PHE	0	0.011	0.006	31.772	0.002	0.002	0.000	0.000	0.000	0.000
182	A	622	THR	0	-0.026	-0.038	33.974	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	623	ARG	1	0.961	0.973	37.795	-0.137	-0.137	0.000	0.000	0.000	0.000
184	A	624	ARG	1	0.867	0.925	40.628	-0.125	-0.125	0.000	0.000	0.000	0.000
185	A	625	VAL	0	-0.028	-0.024	44.221	0.003	0.003	0.000	0.000	0.000	0.000
186	A	626	GLY	0	0.034	0.028	47.185	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	627	ASP	-1	-0.867	-0.921	49.194	0.103	0.103	0.000	0.000	0.000	0.000
188	A	628	LYS	1	0.815	0.902	47.680	-0.088	-0.088	0.000	0.000	0.000	0.000
189	A	629	ARG	1	0.822	0.899	41.978	-0.135	-0.135	0.000	0.000	0.000	0.000
190	A	630	VAL	0	0.037	0.031	40.894	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	631	VAL	0	0.033	0.010	35.152	0.008	0.008	0.000	0.000	0.000	0.000
192	A	632	VAL	0	-0.032	0.002	33.840	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	633	GLY	0	-0.032	-0.017	34.346	-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:441:GLN)