FMO DATABASE

FMODB ID: 4J2KN

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	OptH
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	-2125047.407651
FMO2-HF: Nuclear repulsion	2048776.75032
FMO2-HF: Total energy	-76270.657331
FMO2-MP2: Total energy	-76500.784311

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.
-5.815	-10.561	8.768	2.176	-6.198	-0.009

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 : -0.032 / q_NPA : -0.030

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	-0.014	0.000	2.363	2.301	-4.747	8.697	2.979	-4.628	-0.013
4	A	444	TRP	0	0.145	0.065	3.229	-1.193	-0.347	0.027	-0.225	-0.648	0.000
5	A	445	GLN	0	0.023	0.011	4.861	-0.116	-0.006	-0.001	-0.009	-0.099	0.000
6	A	446	ALA	0	-0.072	-0.027	6.105	0.063	0.063	0.000	0.000	0.000	0.000
7	A	447	VAL	0	0.046	0.017	7.399	-0.158	-0.158	0.000	0.000	0.000	0.000
8	A	448	THR	0	0.041	0.017	8.619	-0.180	-0.180	0.000	0.000	0.000	0.000
9	A	449	ARG	1	0.980	1.005	9.869	-1.052	-1.052	0.000	0.000	0.000	0.000
10	A	450	ALA	0	-0.032	-0.015	11.756	-0.076	-0.076	0.000	0.000	0.000	0.000
11	A	451	LEU	0	-0.026	-0.017	12.585	-0.084	-0.084	0.000	0.000	0.000	0.000
12	A	452	GLU	-1	-0.922	-0.965	14.584	0.146	0.146	0.000	0.000	0.000	0.000
13	A	453	GLU	-1	-0.950	-0.969	16.249	0.575	0.575	0.000	0.000	0.000	0.000
14	A	454	PHE	0	-0.042	-0.035	17.602	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	455	HIS	0	0.026	-0.004	17.264	0.009	0.009	0.000	0.000	0.000	0.000
16	A	456	SER	0	-0.004	0.016	20.694	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	457	ARG	1	0.965	0.995	22.391	-0.437	-0.437	0.000	0.000	0.000	0.000
18	A	458	TYR	0	-0.113	-0.074	22.474	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	459	PRO	0	0.097	0.057	24.197	0.030	0.030	0.000	0.000	0.000	0.000
20	A	460	LEU	0	0.003	0.015	25.614	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	461	ARG	1	0.871	0.939	24.217	-0.439	-0.439	0.000	0.000	0.000	0.000
22	A	462	PRO	0	0.029	0.029	22.856	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	463	GLY	0	0.040	0.008	19.704	0.018	0.018	0.000	0.000	0.000	0.000
24	A	464	LEU	0	-0.067	-0.003	15.323	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	465	ALA	0	0.059	0.016	17.853	0.072	0.072	0.000	0.000	0.000	0.000
26	A	466	ARG	1	0.978	0.983	15.561	-1.001	-1.001	0.000	0.000	0.000	0.000
27	A	467	GLU	-1	-0.919	-0.970	15.490	1.375	1.375	0.000	0.000	0.000	0.000
28	A	468	GLU	-1	-0.945	-0.964	17.896	0.824	0.824	0.000	0.000	0.000	0.000
29	A	469	LEU	0	-0.028	-0.008	11.195	0.047	0.047	0.000	0.000	0.000	0.000
30	A	470	ARG	1	0.890	0.949	12.812	-1.198	-1.198	0.000	0.000	0.000	0.000
31	A	471	SER	0	-0.025	-0.028	13.706	0.085	0.085	0.000	0.000	0.000	0.000
32	A	472	ARG	1	0.936	0.998	14.284	-1.025	-1.025	0.000	0.000	0.000	0.000
33	A	473	TYR	0	-0.038	-0.023	9.476	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	474	PHE	0	-0.034	-0.014	5.758	0.042	0.042	0.000	0.000	0.000	0.000
35	A	475	SER	0	0.028	0.018	10.724	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	476	ARG	1	0.943	0.966	12.329	-1.106	-1.106	0.000	0.000	0.000	0.000
37	A	477	LEU	0	0.016	0.020	8.038	-0.164	-0.164	0.000	0.000	0.000	0.000
38	A	478	PRO	0	0.023	0.013	11.451	-0.121	-0.121	0.000	0.000	0.000	0.000
39	A	479	ALA	0	0.046	0.019	12.724	0.216	0.216	0.000	0.000	0.000	0.000
40	A	480	ARG	1	0.989	0.977	13.589	-0.908	-0.908	0.000	0.000	0.000	0.000
41	A	481	VAL	0	0.041	0.019	7.809	0.004	0.004	0.000	0.000	0.000	0.000
42	A	482	TYR	0	0.046	0.009	8.399	0.809	0.809	0.000	0.000	0.000	0.000
43	A	483	GLN	0	-0.043	-0.030	9.952	0.104	0.104	0.000	0.000	0.000	0.000
44	A	484	ALA	0	-0.010	-0.010	9.392	-0.101	-0.101	0.000	0.000	0.000	0.000
45	A	485	LEU	0	0.015	0.015	3.574	-0.954	-0.425	0.013	-0.148	-0.394	0.001
46	A	486	LEU	0	-0.019	-0.005	6.913	0.001	0.001	0.000	0.000	0.000	0.000
47	A	487	GLU	-1	-0.865	-0.952	9.720	0.613	0.613	0.000	0.000	0.000	0.000
48	A	488	GLU	-1	-0.929	-0.942	5.926	0.200	0.200	0.000	0.000	0.000	0.000
49	A	489	TRP	0	0.029	-0.004	3.399	-1.175	-0.358	0.032	-0.421	-0.429	0.003
50	A	490	SER	0	-0.074	-0.027	8.733	-0.504	-0.504	0.000	0.000	0.000	0.000
51	A	491	ARG	1	0.872	0.933	10.366	-0.955	-0.955	0.000	0.000	0.000	0.000
52	A	492	GLU	-1	-0.904	-0.946	6.913	-0.180	-0.180	0.000	0.000	0.000	0.000
53	A	493	GLY	0	-0.020	0.000	11.654	-0.163	-0.163	0.000	0.000	0.000	0.000
54	A	494	ARG	1	0.865	0.940	8.620	0.446	0.446	0.000	0.000	0.000	0.000
55	A	495	LEU	0	-0.052	-0.030	9.735	0.084	0.084	0.000	0.000	0.000	0.000
56	A	496	GLN	0	-0.049	-0.028	13.304	-0.114	-0.114	0.000	0.000	0.000	0.000
57	A	497	LEU	0	-0.016	-0.026	12.659	0.101	0.101	0.000	0.000	0.000	0.000
58	A	498	ALA	0	0.054	0.047	16.716	-0.099	-0.099	0.000	0.000	0.000	0.000
59	A	499	ALA	0	-0.080	-0.041	19.104	0.082	0.082	0.000	0.000	0.000	0.000
60	A	500	ASN	0	-0.016	-0.027	20.028	0.046	0.046	0.000	0.000	0.000	0.000
61	A	501	THR	0	0.007	0.022	18.739	0.050	0.050	0.000	0.000	0.000	0.000
62	A	502	VAL	0	-0.016	-0.004	12.716	0.029	0.029	0.000	0.000	0.000	0.000
63	A	503	ALA	0	0.041	0.019	16.076	-0.064	-0.064	0.000	0.000	0.000	0.000
64	A	504	LEU	0	0.042	0.024	11.756	0.121	0.121	0.000	0.000	0.000	0.000
65	A	505	ALA	0	-0.005	0.013	14.643	-0.060	-0.060	0.000	0.000	0.000	0.000
66	A	506	GLY	0	0.018	0.008	16.649	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	507	PHE	0	-0.053	-0.013	19.038	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	508	THR	0	0.003	-0.008	20.678	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	509	PRO	0	-0.003	0.012	24.353	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	510	SER	0	-0.034	-0.031	26.284	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	511	PHE	0	-0.017	-0.007	28.916	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	512	SER	0	0.033	0.024	31.947	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	513	GLU	-1	-0.798	-0.923	33.115	0.138	0.138	0.000	0.000	0.000	0.000
74	A	514	THR	0	-0.007	-0.001	35.612	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	515	GLN	0	0.068	0.022	34.711	0.006	0.006	0.000	0.000	0.000	0.000
76	A	516	LYS	1	0.840	0.927	29.553	-0.151	-0.151	0.000	0.000	0.000	0.000
77	A	517	LYS	1	0.861	0.938	33.257	-0.122	-0.122	0.000	0.000	0.000	0.000
78	A	518	LEU	0	0.078	0.038	35.913	0.004	0.004	0.000	0.000	0.000	0.000
79	A	519	LEU	0	-0.015	0.006	30.305	0.006	0.006	0.000	0.000	0.000	0.000
80	A	520	LYS	1	0.944	0.977	29.849	-0.178	-0.178	0.000	0.000	0.000	0.000
81	A	521	ASP	-1	-0.820	-0.911	33.355	0.144	0.144	0.000	0.000	0.000	0.000
82	A	522	LEU	0	-0.030	-0.022	35.190	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	523	GLU	-1	-0.959	-0.973	29.230	0.292	0.292	0.000	0.000	0.000	0.000
84	A	524	ASP	-1	-0.826	-0.921	33.431	0.177	0.177	0.000	0.000	0.000	0.000
85	A	525	LYS	1	0.914	0.972	35.807	-0.158	-0.158	0.000	0.000	0.000	0.000
86	A	526	TYR	0	0.003	-0.014	35.293	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	527	ARG	1	0.841	0.916	32.430	-0.197	-0.197	0.000	0.000	0.000	0.000
88	A	528	VAL	0	-0.031	-0.014	35.413	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	529	SER	0	-0.054	-0.018	38.841	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	530	ARG	1	0.957	0.984	36.549	-0.192	-0.192	0.000	0.000	0.000	0.000
91	A	531	TRP	0	-0.034	-0.029	36.746	0.004	0.004	0.000	0.000	0.000	0.000
92	A	532	GLN	0	-0.012	0.005	40.458	0.001	0.001	0.000	0.000	0.000	0.000
93	A	533	PRO	0	-0.034	0.000	39.102	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	534	PRO	0	-0.028	-0.005	40.181	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	535	SER	0	0.035	-0.001	41.822	0.010	0.010	0.000	0.000	0.000	0.000
96	A	536	PHE	0	0.024	0.002	39.504	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	537	LYS	1	0.985	0.972	42.669	-0.146	-0.146	0.000	0.000	0.000	0.000
98	A	538	GLU	-1	-0.910	-0.935	45.574	0.137	0.137	0.000	0.000	0.000	0.000
99	A	539	VAL	0	-0.018	0.000	40.047	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	540	ALA	0	0.002	0.003	43.489	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	541	GLY	0	0.005	0.012	44.607	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	542	SER	0	-0.035	-0.028	44.372	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	543	PHE	0	-0.064	-0.045	40.429	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	544	ASN	0	-0.045	-0.004	44.278	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	545	LEU	0	-0.015	-0.003	40.244	0.001	0.001	0.000	0.000	0.000	0.000
106	A	546	ASP	-1	-0.836	-0.913	44.047	0.130	0.130	0.000	0.000	0.000	0.000
107	A	547	PRO	0	-0.041	-0.046	42.878	0.009	0.009	0.000	0.000	0.000	0.000
108	A	548	SER	0	0.004	-0.003	40.875	0.009	0.009	0.000	0.000	0.000	0.000
109	A	549	GLU	-1	-0.815	-0.910	38.746	0.171	0.171	0.000	0.000	0.000	0.000
110	A	550	LEU	0	-0.010	-0.003	37.935	0.011	0.011	0.000	0.000	0.000	0.000
111	A	551	GLU	-1	-0.939	-0.976	36.264	0.264	0.264	0.000	0.000	0.000	0.000
112	A	552	GLU	-1	-0.938	-0.971	33.719	0.244	0.244	0.000	0.000	0.000	0.000
113	A	553	LEU	0	-0.022	-0.013	33.133	0.022	0.022	0.000	0.000	0.000	0.000
114	A	554	LEU	0	0.011	-0.010	32.545	0.019	0.019	0.000	0.000	0.000	0.000
115	A	555	HIS	0	0.008	0.007	30.756	0.037	0.037	0.000	0.000	0.000	0.000
116	A	556	TYR	0	-0.004	0.003	25.550	0.042	0.042	0.000	0.000	0.000	0.000
117	A	557	LEU	0	0.072	0.019	27.591	0.036	0.036	0.000	0.000	0.000	0.000
118	A	558	VAL	0	-0.060	-0.020	28.174	0.025	0.025	0.000	0.000	0.000	0.000
119	A	559	ARG	1	0.863	0.922	25.549	-0.365	-0.365	0.000	0.000	0.000	0.000
120	A	560	GLU	-1	-0.918	-0.949	23.251	0.487	0.487	0.000	0.000	0.000	0.000
121	A	561	GLY	0	-0.027	-0.023	23.404	0.051	0.051	0.000	0.000	0.000	0.000
122	A	562	VAL	0	0.034	0.014	25.616	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	563	LEU	0	-0.034	-0.013	27.928	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	564	VAL	0	-0.015	-0.012	29.337	0.029	0.029	0.000	0.000	0.000	0.000
125	A	565	LYS	1	0.934	0.983	31.822	-0.278	-0.278	0.000	0.000	0.000	0.000
126	A	566	ILE	0	-0.072	-0.024	34.769	0.009	0.009	0.000	0.000	0.000	0.000
127	A	567	ASN	0	0.044	0.006	37.266	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	568	ASP	-1	-0.886	-0.956	39.468	0.222	0.222	0.000	0.000	0.000	0.000
129	A	569	GLU	-1	-0.977	-0.969	41.402	0.158	0.158	0.000	0.000	0.000	0.000
130	A	570	PHE	0	0.006	-0.012	40.307	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	571	TYR	0	0.075	0.030	34.313	0.020	0.020	0.000	0.000	0.000	0.000
132	A	572	TRP	0	0.015	-0.004	34.918	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	573	HIS	0	0.092	0.044	29.849	0.022	0.022	0.000	0.000	0.000	0.000
134	A	574	ARG	1	0.967	0.983	23.574	-0.512	-0.512	0.000	0.000	0.000	0.000
135	A	575	GLN	0	-0.018	-0.017	28.132	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	576	ALA	0	0.034	0.031	30.778	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	577	LEU	0	0.026	0.019	31.079	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	578	GLY	0	-0.052	-0.026	30.408	0.000	0.000	0.000	0.000	0.000	0.000
139	A	579	GLU	-1	-0.883	-0.958	31.226	0.239	0.239	0.000	0.000	0.000	0.000
140	A	580	ALA	0	0.004	0.009	34.081	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	581	ARG	1	0.907	0.947	29.354	-0.371	-0.371	0.000	0.000	0.000	0.000
142	A	582	GLU	-1	-0.895	-0.944	32.312	0.252	0.252	0.000	0.000	0.000	0.000
143	A	583	VAL	0	0.009	0.017	34.827	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	584	ILE	0	-0.031	-0.017	37.439	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	585	LYS	1	0.874	0.931	31.339	-0.304	-0.304	0.000	0.000	0.000	0.000
146	A	586	ASN	0	0.049	0.028	37.322	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	587	LEU	0	-0.018	0.030	39.703	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	588	ALA	0	-0.013	-0.013	39.743	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	589	SER	0	-0.085	-0.052	39.681	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	590	THR	0	-0.018	-0.007	41.510	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	591	GLY	0	0.000	0.002	44.402	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	592	PRO	0	-0.046	-0.032	45.056	0.005	0.005	0.000	0.000	0.000	0.000
153	A	593	PHE	0	0.018	0.023	41.384	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	594	GLY	0	0.042	0.008	46.738	0.004	0.004	0.000	0.000	0.000	0.000
155	A	595	LEU	0	-0.022	-0.023	46.731	0.002	0.002	0.000	0.000	0.000	0.000
156	A	596	ALA	0	-0.038	-0.021	47.936	0.002	0.002	0.000	0.000	0.000	0.000
157	A	597	GLU	-1	-0.784	-0.901	48.206	0.131	0.131	0.000	0.000	0.000	0.000
158	A	598	ALA	0	0.026	0.013	43.647	0.002	0.002	0.000	0.000	0.000	0.000
159	A	599	ARG	1	0.797	0.890	44.729	-0.121	-0.121	0.000	0.000	0.000	0.000
160	A	600	ASP	-1	-0.846	-0.918	47.056	0.120	0.120	0.000	0.000	0.000	0.000
161	A	601	ALA	0	-0.021	-0.006	43.452	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	602	LEU	0	-0.056	-0.029	39.852	0.005	0.005	0.000	0.000	0.000	0.000
163	A	603	GLY	0	0.001	0.016	43.550	0.000	0.000	0.000	0.000	0.000	0.000
164	A	604	SER	0	-0.004	-0.004	44.572	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	605	SER	0	0.002	-0.024	46.656	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	606	ARG	1	0.983	0.970	47.234	-0.122	-0.122	0.000	0.000	0.000	0.000
167	A	607	LYS	1	0.965	0.998	47.422	-0.134	-0.134	0.000	0.000	0.000	0.000
168	A	608	TYR	0	0.028	0.025	43.490	0.000	0.000	0.000	0.000	0.000	0.000
169	A	609	VAL	0	0.010	0.005	43.018	0.010	0.010	0.000	0.000	0.000	0.000
170	A	610	LEU	0	-0.016	-0.007	43.224	0.007	0.007	0.000	0.000	0.000	0.000
171	A	611	PRO	0	0.057	0.023	42.384	0.008	0.008	0.000	0.000	0.000	0.000
172	A	612	LEU	0	0.017	0.027	36.985	0.013	0.013	0.000	0.000	0.000	0.000
173	A	613	LEU	0	-0.033	-0.039	38.930	0.013	0.013	0.000	0.000	0.000	0.000
174	A	614	GLU	-1	-0.931	-0.963	40.494	0.194	0.194	0.000	0.000	0.000	0.000
175	A	615	TYR	0	0.047	0.024	31.389	0.014	0.014	0.000	0.000	0.000	0.000
176	A	616	LEU	0	-0.049	-0.038	34.641	0.020	0.020	0.000	0.000	0.000	0.000
177	A	617	ASP	-1	-0.765	-0.847	36.390	0.228	0.228	0.000	0.000	0.000	0.000
178	A	618	GLN	0	-0.024	-0.004	35.328	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	619	VAL	0	-0.097	-0.043	31.728	0.016	0.016	0.000	0.000	0.000	0.000
180	A	620	LYS	1	0.883	0.950	32.497	-0.279	-0.279	0.000	0.000	0.000	0.000
181	A	621	PHE	0	-0.006	0.004	32.242	0.012	0.012	0.000	0.000	0.000	0.000
182	A	622	THR	0	-0.009	-0.038	34.335	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	623	ARG	1	0.947	0.963	38.114	-0.208	-0.208	0.000	0.000	0.000	0.000
184	A	624	ARG	1	0.905	0.959	40.748	-0.173	-0.173	0.000	0.000	0.000	0.000
185	A	625	VAL	0	-0.031	-0.025	44.309	0.001	0.001	0.000	0.000	0.000	0.000
186	A	626	GLY	0	0.035	0.029	47.176	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	627	ASP	-1	-0.888	-0.945	49.480	0.141	0.141	0.000	0.000	0.000	0.000
188	A	628	LYS	1	0.900	0.941	47.678	-0.137	-0.137	0.000	0.000	0.000	0.000
189	A	629	ARG	1	0.873	0.946	42.121	-0.187	-0.187	0.000	0.000	0.000	0.000
190	A	630	VAL	0	0.035	0.030	40.911	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	631	VAL	0	0.038	0.008	35.433	0.007	0.007	0.000	0.000	0.000	0.000
192	A	632	VAL	0	-0.063	-0.017	34.337	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	633	GLY	0	0.005	0.003	34.223	0.011	0.011	0.000	0.000	0.000	0.000

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