FMO DATABASE

FMODB ID: YQ2L2

Calculation Name: 2UWM-A-Xray316

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	195
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2132678.133266
FMO2-HF: Nuclear repulsion	2056236.581586
FMO2-HF: Total energy	-76441.55168
FMO2-MP2: Total energy	-76672.201943

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:440:ACE )

Summations of interaction energy for fragment #1(A:440:ACE )

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.
1.975	3.053	0.014	-0.461	-0.63	0

Interaction energy analysis for fragmet #1(A:440:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.005

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].
3	A	442	ALA	0	0.073	0.029	3.581	0.925	1.922	0.014	-0.439	-0.572
4	A	443	TRP	0	0.001	0.008	5.382	-0.356	-0.275	0.000	-0.022	-0.058
5	A	444	TRP	0	0.134	0.059	7.556	0.329	0.329	0.000	0.000	0.000
6	A	445	GLN	0	0.040	0.023	8.760	0.168	0.168	0.000	0.000	0.000
7	A	446	ALA	0	-0.080	-0.030	9.612	0.133	0.133	0.000	0.000	0.000
8	A	447	VAL	0	0.042	0.015	11.374	0.106	0.106	0.000	0.000	0.000
9	A	448	THR	0	0.052	0.020	13.163	0.055	0.055	0.000	0.000	0.000
10	A	449	ARG	1	0.980	1.005	12.249	0.345	0.345	0.000	0.000	0.000
11	A	450	ALA	0	-0.031	-0.014	15.418	0.043	0.043	0.000	0.000	0.000
12	A	451	LEU	0	-0.031	-0.019	17.251	0.038	0.038	0.000	0.000	0.000
13	A	452	GLU	-1	-0.915	-0.964	18.750	-0.175	-0.175	0.000	0.000	0.000
14	A	453	GLU	-1	-0.953	-0.969	19.944	-0.142	-0.142	0.000	0.000	0.000
15	A	454	PHE	0	-0.040	-0.035	21.411	0.021	0.021	0.000	0.000	0.000
16	A	455	HIS	0	0.025	-0.004	22.081	0.001	0.001	0.000	0.000	0.000
17	A	456	SER	0	-0.003	0.016	24.747	0.016	0.016	0.000	0.000	0.000
18	A	457	ARG	1	0.963	0.994	26.144	0.107	0.107	0.000	0.000	0.000
19	A	458	TYR	0	-0.114	-0.074	26.299	0.014	0.014	0.000	0.000	0.000
20	A	459	PRO	0	0.096	0.057	28.626	-0.007	-0.007	0.000	0.000	0.000
21	A	460	LEU	0	0.006	0.017	30.172	0.000	0.000	0.000	0.000	0.000
22	A	461	ARG	1	0.869	0.937	28.558	0.105	0.105	0.000	0.000	0.000
23	A	462	PRO	0	0.028	0.029	28.050	-0.003	-0.003	0.000	0.000	0.000
24	A	463	GLY	0	0.041	0.009	24.476	-0.010	-0.010	0.000	0.000	0.000
25	A	464	LEU	0	-0.070	-0.005	19.076	0.013	0.013	0.000	0.000	0.000
26	A	465	ALA	0	0.063	0.017	22.394	-0.010	-0.010	0.000	0.000	0.000
27	A	466	ARG	1	0.978	0.984	20.329	0.179	0.179	0.000	0.000	0.000
28	A	467	GLU	-1	-0.918	-0.969	19.511	-0.214	-0.214	0.000	0.000	0.000
29	A	468	GLU	-1	-0.944	-0.964	21.081	-0.146	-0.146	0.000	0.000	0.000
30	A	469	LEU	0	-0.033	-0.009	14.854	-0.013	-0.013	0.000	0.000	0.000
31	A	470	ARG	1	0.890	0.949	15.839	0.170	0.170	0.000	0.000	0.000
32	A	471	SER	0	-0.026	-0.029	16.093	-0.016	-0.016	0.000	0.000	0.000
33	A	472	ARG	1	0.938	0.999	16.972	0.224	0.224	0.000	0.000	0.000
34	A	473	TYR	0	-0.037	-0.022	11.965	0.000	0.000	0.000	0.000	0.000
35	A	474	PHE	0	-0.036	-0.016	8.969	0.016	0.016	0.000	0.000	0.000
36	A	475	SER	0	0.023	0.018	12.820	0.031	0.031	0.000	0.000	0.000
37	A	476	ARG	1	0.948	0.967	12.396	0.114	0.114	0.000	0.000	0.000
38	A	477	LEU	0	0.017	0.020	9.255	0.030	0.030	0.000	0.000	0.000
39	A	478	PRO	0	0.022	0.013	12.659	0.023	0.023	0.000	0.000	0.000
40	A	479	ALA	0	0.045	0.019	15.441	-0.031	-0.031	0.000	0.000	0.000
41	A	480	ARG	1	0.990	0.977	17.428	0.145	0.145	0.000	0.000	0.000
42	A	481	VAL	0	0.043	0.020	11.146	-0.005	-0.005	0.000	0.000	0.000
43	A	482	TYR	0	0.041	0.007	13.194	-0.068	-0.068	0.000	0.000	0.000
44	A	483	GLN	0	-0.041	-0.028	14.343	-0.008	-0.008	0.000	0.000	0.000
45	A	484	ALA	0	-0.012	-0.011	14.561	0.006	0.006	0.000	0.000	0.000
46	A	485	LEU	0	0.018	0.016	8.911	0.002	0.002	0.000	0.000	0.000
47	A	486	LEU	0	-0.027	-0.008	13.015	-0.012	-0.012	0.000	0.000	0.000
48	A	487	GLU	-1	-0.860	-0.951	15.988	-0.190	-0.190	0.000	0.000	0.000
49	A	488	GLU	-1	-0.929	-0.942	12.411	-0.301	-0.301	0.000	0.000	0.000
50	A	489	TRP	0	0.032	-0.003	8.841	0.016	0.016	0.000	0.000	0.000
51	A	490	SER	0	-0.077	-0.027	15.169	0.038	0.038	0.000	0.000	0.000
52	A	491	ARG	1	0.875	0.933	16.910	0.261	0.261	0.000	0.000	0.000
53	A	492	GLU	-1	-0.905	-0.946	13.163	-0.438	-0.438	0.000	0.000	0.000
54	A	493	GLY	0	-0.021	0.000	17.742	0.014	0.014	0.000	0.000	0.000
55	A	494	ARG	1	0.864	0.939	13.982	0.373	0.373	0.000	0.000	0.000
56	A	495	LEU	0	-0.051	-0.031	15.353	-0.006	-0.006	0.000	0.000	0.000
57	A	496	GLN	0	-0.052	-0.030	19.083	0.028	0.028	0.000	0.000	0.000
58	A	497	LEU	0	-0.014	-0.024	18.814	-0.008	-0.008	0.000	0.000	0.000
59	A	498	ALA	0	0.055	0.046	22.838	0.016	0.016	0.000	0.000	0.000
60	A	499	ALA	0	-0.083	-0.041	25.006	-0.009	-0.009	0.000	0.000	0.000
61	A	500	ASN	0	-0.018	-0.027	25.314	-0.005	-0.005	0.000	0.000	0.000
62	A	501	THR	0	0.011	0.022	23.715	-0.008	-0.008	0.000	0.000	0.000
63	A	502	VAL	0	-0.016	-0.004	18.003	-0.003	-0.003	0.000	0.000	0.000
64	A	503	ALA	0	0.043	0.019	21.415	0.009	0.009	0.000	0.000	0.000
65	A	504	LEU	0	0.036	0.022	16.864	-0.022	-0.022	0.000	0.000	0.000
66	A	505	ALA	0	-0.001	0.015	20.141	0.027	0.027	0.000	0.000	0.000
67	A	506	GLY	0	0.019	0.007	22.180	-0.001	-0.001	0.000	0.000	0.000
68	A	507	PHE	0	-0.056	-0.013	24.367	0.012	0.012	0.000	0.000	0.000
69	A	508	THR	0	0.004	-0.008	25.952	0.004	0.004	0.000	0.000	0.000
70	A	509	PRO	0	-0.002	0.012	29.636	0.001	0.001	0.000	0.000	0.000
71	A	510	SER	0	-0.036	-0.032	31.342	0.006	0.006	0.000	0.000	0.000
72	A	511	PHE	0	-0.019	-0.008	33.871	0.003	0.003	0.000	0.000	0.000
73	A	512	SER	0	0.036	0.024	36.974	0.001	0.001	0.000	0.000	0.000
74	A	513	GLU	-1	-0.797	-0.922	38.448	-0.067	-0.067	0.000	0.000	0.000
75	A	514	THR	0	-0.007	-0.001	40.932	0.001	0.001	0.000	0.000	0.000
76	A	515	GLN	0	0.068	0.022	39.769	-0.003	-0.003	0.000	0.000	0.000
77	A	516	LYS	1	0.840	0.928	34.845	0.073	0.073	0.000	0.000	0.000
78	A	517	LYS	1	0.863	0.940	38.560	0.050	0.050	0.000	0.000	0.000
79	A	518	LEU	0	0.079	0.037	41.448	0.000	0.000	0.000	0.000	0.000
80	A	519	LEU	0	-0.015	0.007	35.577	0.000	0.000	0.000	0.000	0.000
81	A	520	LYS	1	0.942	0.977	35.693	0.074	0.074	0.000	0.000	0.000
82	A	521	ASP	-1	-0.819	-0.911	39.245	-0.051	-0.051	0.000	0.000	0.000
83	A	522	LEU	0	-0.031	-0.023	40.810	0.002	0.002	0.000	0.000	0.000
84	A	523	GLU	-1	-0.957	-0.973	35.446	-0.082	-0.082	0.000	0.000	0.000
85	A	524	ASP	-1	-0.828	-0.921	39.434	-0.058	-0.058	0.000	0.000	0.000
86	A	525	LYS	1	0.916	0.972	42.009	0.046	0.046	0.000	0.000	0.000
87	A	526	TYR	0	0.004	-0.013	41.271	0.002	0.002	0.000	0.000	0.000
88	A	527	ARG	1	0.837	0.914	38.834	0.063	0.063	0.000	0.000	0.000
89	A	528	VAL	0	-0.032	-0.013	41.689	0.001	0.001	0.000	0.000	0.000
90	A	529	SER	0	-0.052	-0.018	45.203	0.003	0.003	0.000	0.000	0.000
91	A	530	ARG	1	0.956	0.984	42.804	0.050	0.050	0.000	0.000	0.000
92	A	531	TRP	0	-0.033	-0.028	42.689	0.000	0.000	0.000	0.000	0.000
93	A	532	GLN	0	-0.016	0.004	46.424	0.001	0.001	0.000	0.000	0.000
94	A	533	PRO	0	-0.035	0.000	44.999	0.001	0.001	0.000	0.000	0.000
95	A	534	PRO	0	-0.024	-0.004	46.069	0.002	0.002	0.000	0.000	0.000
96	A	535	SER	0	0.033	-0.002	47.471	-0.002	-0.002	0.000	0.000	0.000
97	A	536	PHE	0	0.021	0.001	44.381	0.001	0.001	0.000	0.000	0.000
98	A	537	LYS	1	0.985	0.972	47.937	0.034	0.034	0.000	0.000	0.000
99	A	538	GLU	-1	-0.908	-0.934	51.172	-0.036	-0.036	0.000	0.000	0.000
100	A	539	VAL	0	-0.017	-0.001	45.564	0.000	0.000	0.000	0.000	0.000
101	A	540	ALA	0	-0.001	0.002	49.031	0.000	0.000	0.000	0.000	0.000
102	A	541	GLY	0	0.011	0.015	49.863	0.001	0.001	0.000	0.000	0.000
103	A	542	SER	0	-0.039	-0.029	50.082	0.001	0.001	0.000	0.000	0.000
104	A	543	PHE	0	-0.066	-0.046	46.305	0.000	0.000	0.000	0.000	0.000
105	A	544	ASN	0	-0.043	-0.003	49.769	0.000	0.000	0.000	0.000	0.000
106	A	545	LEU	0	-0.015	-0.003	45.344	-0.001	-0.001	0.000	0.000	0.000
107	A	546	ASP	-1	-0.837	-0.915	48.666	-0.037	-0.037	0.000	0.000	0.000
108	A	547	PRO	0	-0.042	-0.046	47.604	-0.002	-0.002	0.000	0.000	0.000
109	A	548	SER	0	0.007	-0.001	45.188	-0.002	-0.002	0.000	0.000	0.000
110	A	549	GLU	-1	-0.815	-0.910	43.472	-0.052	-0.052	0.000	0.000	0.000
111	A	550	LEU	0	-0.014	-0.003	42.702	-0.003	-0.003	0.000	0.000	0.000
112	A	551	GLU	-1	-0.936	-0.975	40.711	-0.061	-0.061	0.000	0.000	0.000
113	A	552	GLU	-1	-0.935	-0.970	38.324	-0.068	-0.068	0.000	0.000	0.000
114	A	553	LEU	0	-0.025	-0.014	37.811	-0.006	-0.006	0.000	0.000	0.000
115	A	554	LEU	0	0.010	-0.010	37.687	-0.004	-0.004	0.000	0.000	0.000
116	A	555	HIS	0	0.011	0.009	34.854	-0.007	-0.007	0.000	0.000	0.000
117	A	556	TYR	0	-0.008	0.002	30.839	-0.008	-0.008	0.000	0.000	0.000
118	A	557	LEU	0	0.073	0.019	32.702	-0.007	-0.007	0.000	0.000	0.000
119	A	558	VAL	0	-0.058	-0.019	33.629	-0.004	-0.004	0.000	0.000	0.000
120	A	559	ARG	1	0.857	0.920	30.241	0.085	0.085	0.000	0.000	0.000
121	A	560	GLU	-1	-0.920	-0.951	28.838	-0.120	-0.120	0.000	0.000	0.000
122	A	561	GLY	0	-0.021	-0.020	28.994	-0.008	-0.008	0.000	0.000	0.000
123	A	562	VAL	0	0.034	0.014	31.194	0.003	0.003	0.000	0.000	0.000
124	A	563	LEU	0	-0.033	-0.013	33.792	0.006	0.006	0.000	0.000	0.000
125	A	564	VAL	0	-0.012	-0.011	34.697	-0.004	-0.004	0.000	0.000	0.000
126	A	565	LYS	1	0.934	0.984	37.157	0.058	0.058	0.000	0.000	0.000
127	A	566	ILE	0	-0.071	-0.024	39.805	-0.001	-0.001	0.000	0.000	0.000
128	A	567	ASN	0	0.040	0.005	42.267	0.001	0.001	0.000	0.000	0.000
129	A	568	ASP	-1	-0.886	-0.956	44.380	-0.047	-0.047	0.000	0.000	0.000
130	A	569	GLU	-1	-0.977	-0.968	46.134	-0.038	-0.038	0.000	0.000	0.000
131	A	570	PHE	0	0.009	-0.012	45.732	0.000	0.000	0.000	0.000	0.000
132	A	571	TYR	0	0.073	0.030	39.598	-0.003	-0.003	0.000	0.000	0.000
133	A	572	TRP	0	0.015	-0.005	40.474	0.002	0.002	0.000	0.000	0.000
134	A	573	HIS	0	0.095	0.045	36.163	-0.003	-0.003	0.000	0.000	0.000
135	A	574	ARG	1	0.966	0.983	29.332	0.106	0.106	0.000	0.000	0.000
136	A	575	GLN	0	-0.018	-0.017	34.628	0.003	0.003	0.000	0.000	0.000
137	A	576	ALA	0	0.034	0.031	36.961	0.003	0.003	0.000	0.000	0.000
138	A	577	LEU	0	0.023	0.017	36.503	0.003	0.003	0.000	0.000	0.000
139	A	578	GLY	0	-0.046	-0.023	36.262	0.001	0.001	0.000	0.000	0.000
140	A	579	GLU	-1	-0.887	-0.959	36.998	-0.058	-0.058	0.000	0.000	0.000
141	A	580	ALA	0	0.003	0.008	40.000	0.003	0.003	0.000	0.000	0.000
142	A	581	ARG	1	0.907	0.947	34.082	0.071	0.071	0.000	0.000	0.000
143	A	582	GLU	-1	-0.890	-0.942	37.881	-0.053	-0.053	0.000	0.000	0.000
144	A	583	VAL	0	0.009	0.016	40.316	0.003	0.003	0.000	0.000	0.000
145	A	584	ILE	0	-0.032	-0.017	42.569	0.002	0.002	0.000	0.000	0.000
146	A	585	LYS	1	0.874	0.930	36.382	0.061	0.061	0.000	0.000	0.000
147	A	586	ASN	0	0.045	0.026	42.295	0.002	0.002	0.000	0.000	0.000
148	A	587	LEU	0	-0.020	0.029	44.854	0.002	0.002	0.000	0.000	0.000
149	A	588	ALA	0	-0.014	-0.016	44.376	0.002	0.002	0.000	0.000	0.000
150	A	589	SER	0	-0.084	-0.051	44.377	0.002	0.002	0.000	0.000	0.000
151	A	590	THR	0	-0.012	0.000	46.093	0.001	0.001	0.000	0.000	0.000
152	A	591	GLY	0	-0.002	0.000	48.875	0.002	0.002	0.000	0.000	0.000
153	A	592	PRO	0	-0.047	-0.033	49.359	-0.001	-0.001	0.000	0.000	0.000
154	A	593	PHE	0	0.021	0.024	46.020	0.001	0.001	0.000	0.000	0.000
155	A	594	GLY	0	0.041	0.008	51.321	0.000	0.000	0.000	0.000	0.000
156	A	595	LEU	0	-0.021	-0.023	51.712	-0.001	-0.001	0.000	0.000	0.000
157	A	596	ALA	0	-0.039	-0.021	53.095	-0.001	-0.001	0.000	0.000	0.000
158	A	597	GLU	-1	-0.783	-0.900	53.251	-0.028	-0.028	0.000	0.000	0.000
159	A	598	ALA	0	0.022	0.011	48.857	-0.001	-0.001	0.000	0.000	0.000
160	A	599	ARG	1	0.802	0.893	50.191	0.028	0.028	0.000	0.000	0.000
161	A	600	ASP	-1	-0.847	-0.918	52.542	-0.028	-0.028	0.000	0.000	0.000
162	A	601	ALA	0	-0.024	-0.007	48.959	0.000	0.000	0.000	0.000	0.000
163	A	602	LEU	0	-0.056	-0.029	45.474	-0.002	-0.002	0.000	0.000	0.000
164	A	603	GLY	0	0.003	0.017	49.329	-0.001	-0.001	0.000	0.000	0.000
165	A	604	SER	0	-0.007	-0.005	50.378	0.000	0.000	0.000	0.000	0.000
166	A	605	SER	0	0.002	-0.025	52.490	0.002	0.002	0.000	0.000	0.000
167	A	606	ARG	1	0.982	0.970	52.764	0.026	0.026	0.000	0.000	0.000
168	A	607	LYS	1	0.968	0.999	52.927	0.033	0.033	0.000	0.000	0.000
169	A	608	TYR	0	0.029	0.025	49.134	0.000	0.000	0.000	0.000	0.000
170	A	609	VAL	0	0.007	0.004	48.409	-0.002	-0.002	0.000	0.000	0.000
171	A	610	LEU	0	-0.013	-0.006	48.362	-0.001	-0.001	0.000	0.000	0.000
172	A	611	PRO	0	0.057	0.024	47.504	-0.001	-0.001	0.000	0.000	0.000
173	A	612	LEU	0	0.018	0.027	42.296	-0.002	-0.002	0.000	0.000	0.000
174	A	613	LEU	0	-0.033	-0.039	43.840	-0.002	-0.002	0.000	0.000	0.000
175	A	614	GLU	-1	-0.931	-0.963	45.042	-0.038	-0.038	0.000	0.000	0.000
176	A	615	TYR	0	0.046	0.024	36.174	-0.002	-0.002	0.000	0.000	0.000
177	A	616	LEU	0	-0.050	-0.039	39.494	-0.003	-0.003	0.000	0.000	0.000
178	A	617	ASP	-1	-0.763	-0.845	40.690	-0.041	-0.041	0.000	0.000	0.000
179	A	618	GLN	0	-0.022	-0.003	38.981	0.003	0.003	0.000	0.000	0.000
180	A	619	VAL	0	-0.098	-0.043	35.964	-0.002	-0.002	0.000	0.000	0.000
181	A	620	LYS	1	0.883	0.950	36.438	0.046	0.046	0.000	0.000	0.000
182	A	621	PHE	0	-0.008	0.003	36.781	-0.002	-0.002	0.000	0.000	0.000
183	A	622	THR	0	-0.006	-0.037	38.615	0.001	0.001	0.000	0.000	0.000
184	A	623	ARG	1	0.952	0.965	42.341	0.033	0.033	0.000	0.000	0.000
185	A	624	ARG	1	0.897	0.957	44.603	0.031	0.031	0.000	0.000	0.000
186	A	625	VAL	0	-0.029	-0.024	48.216	0.000	0.000	0.000	0.000	0.000
187	A	626	GLY	0	0.034	0.029	50.860	0.001	0.001	0.000	0.000	0.000
188	A	627	ASP	-1	-0.887	-0.944	53.440	-0.027	-0.027	0.000	0.000	0.000
189	A	628	LYS	1	0.899	0.940	51.848	0.026	0.026	0.000	0.000	0.000
190	A	629	ARG	1	0.874	0.948	46.643	0.036	0.036	0.000	0.000	0.000
191	A	630	VAL	0	0.036	0.030	44.727	0.001	0.001	0.000	0.000	0.000
192	A	631	VAL	0	0.042	0.010	39.811	-0.001	-0.001	0.000	0.000	0.000
193	A	632	VAL	0	-0.057	-0.022	38.076	0.002	0.002	0.000	0.000	0.000
194	A	633	GLY	0	-0.004	-0.009	37.811	-0.003	-0.003	0.000	0.000	0.000
195	A	634	NME	0	-0.008	0.011	38.589	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:440:ACE )