FMO DATABASE

FMODB ID: PLQJ9

Calculation Name: 4J8S-A-Xray42

Preferred Name: CCR4-NOT transcription complex subunit 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4J8S

Chain ID: A

ChEMBL ID: CHEMBL4105919

UniProt ID: A5YKK6

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	379
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2794855.886538
FMO2-HF: Nuclear repulsion	2703715.609995
FMO2-HF: Total energy	-91140.276542
FMO2-MP2: Total energy	-91398.891804

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:814:ACE)

Summations of interaction energy for fragment #1(A:814: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.
0.955	1.88	-0.011	-0.364	-0.55	-0.001

Interaction energy analysis for fragmet #1(A:814:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.006

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	816	GLN	0	-0.021	0.011	3.816	0.607	1.532	-0.011	-0.364	-0.550	-0.001
4	A	817	THR	0	-0.065	-0.033	5.300	0.265	0.265	0.000	0.000	0.000	0.000
5	A	818	ASP	-1	-0.743	-0.842	6.788	-0.026	-0.026	0.000	0.000	0.000	0.000
6	A	819	LEU	0	-0.053	-0.038	9.890	0.108	0.108	0.000	0.000	0.000	0.000
7	A	820	SER	0	0.003	-0.021	12.482	0.001	0.001	0.000	0.000	0.000	0.000
8	A	821	GLN	0	-0.032	-0.019	12.393	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	822	VAL	0	-0.091	-0.036	14.934	0.001	0.001	0.000	0.000	0.000	0.000
10	A	823	TRP	0	-0.035	-0.012	14.849	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	824	PRO	0	-0.005	0.004	18.049	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	825	GLU	-1	-0.813	-0.906	16.261	-0.071	-0.071	0.000	0.000	0.000	0.000
13	A	826	ALA	0	-0.047	-0.009	20.147	0.010	0.010	0.000	0.000	0.000	0.000
14	A	827	ASN	0	-0.032	-0.022	23.681	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	828	GLN	0	0.063	0.000	23.623	0.000	0.000	0.000	0.000	0.000	0.000
16	A	829	HIS	0	-0.056	-0.017	26.389	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	830	PHE	0	0.000	0.003	28.750	0.000	0.000	0.000	0.000	0.000	0.000
18	A	831	SER	0	0.003	0.027	23.884	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	832	LYS	1	0.887	0.965	25.350	0.055	0.055	0.000	0.000	0.000	0.000
20	A	833	GLU	-1	-0.788	-0.875	27.184	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	834	ILE	0	0.020	0.002	24.368	0.000	0.000	0.000	0.000	0.000	0.000
22	A	835	ASP	-1	-0.755	-0.851	22.144	-0.086	-0.086	0.000	0.000	0.000	0.000
23	A	836	ASP	-1	-0.789	-0.849	24.464	-0.075	-0.075	0.000	0.000	0.000	0.000
24	A	837	GLU	-1	-0.915	-0.957	27.552	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	838	ALA	0	0.036	0.003	23.295	0.002	0.002	0.000	0.000	0.000	0.000
26	A	839	ASN	0	-0.044	-0.014	24.298	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	840	SER	0	0.038	0.032	25.332	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	841	TYR	0	-0.001	-0.019	26.956	0.003	0.003	0.000	0.000	0.000	0.000
29	A	842	PHE	0	0.012	0.007	20.983	0.002	0.002	0.000	0.000	0.000	0.000
30	A	843	GLN	0	0.075	0.096	25.722	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	844	ARG	1	0.876	0.929	28.118	0.044	0.044	0.000	0.000	0.000	0.000
32	A	845	ILE	0	-0.021	0.015	25.630	0.003	0.003	0.000	0.000	0.000	0.000
33	A	846	TYR	0	-0.005	-0.007	21.879	0.001	0.001	0.000	0.000	0.000	0.000
34	A	847	ASN	0	0.007	0.014	28.235	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	848	HIS	0	-0.070	-0.015	31.654	0.000	0.000	0.000	0.000	0.000	0.000
36	A	849	PRO	0	0.009	0.020	34.693	0.000	0.000	0.000	0.000	0.000	0.000
37	A	850	PRO	0	-0.030	-0.022	38.348	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	851	HIS	0	0.019	0.009	35.175	0.003	0.003	0.000	0.000	0.000	0.000
39	A	852	PRO	0	0.038	0.032	35.396	0.001	0.001	0.000	0.000	0.000	0.000
40	A	853	THR	0	-0.004	-0.018	33.483	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	854	MET	0	0.006	0.009	31.456	0.002	0.002	0.000	0.000	0.000	0.000
42	A	855	SER	0	0.049	0.060	31.712	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	856	VAL	0	0.058	0.008	27.499	0.000	0.000	0.000	0.000	0.000	0.000
44	A	857	ASP	-1	-0.830	-0.895	29.796	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	858	GLU	-1	-0.797	-0.882	32.240	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	859	VAL	0	0.041	0.023	26.610	0.002	0.002	0.000	0.000	0.000	0.000
47	A	860	LEU	0	-0.013	-0.002	26.181	0.003	0.003	0.000	0.000	0.000	0.000
48	A	861	GLU	-1	-0.865	-0.898	29.188	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	862	MET	0	0.039	0.019	28.687	0.003	0.003	0.000	0.000	0.000	0.000
50	A	863	LEU	0	-0.033	-0.017	24.590	0.003	0.003	0.000	0.000	0.000	0.000
51	A	864	GLN	0	0.016	0.021	28.256	0.006	0.006	0.000	0.000	0.000	0.000
52	A	865	ARG	1	0.872	0.957	30.180	0.013	0.013	0.000	0.000	0.000	0.000
53	A	866	PHE	0	-0.005	-0.020	28.618	0.002	0.002	0.000	0.000	0.000	0.000
54	A	867	LYS	1	0.836	0.951	24.725	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	868	ASP	-1	-0.858	-0.939	27.470	0.036	0.036	0.000	0.000	0.000	0.000
56	A	869	SER	0	-0.021	-0.019	30.023	0.001	0.001	0.000	0.000	0.000	0.000
57	A	870	THR	0	-0.033	-0.027	31.859	0.002	0.002	0.000	0.000	0.000	0.000
58	A	871	ILE	0	-0.032	-0.013	33.796	0.000	0.000	0.000	0.000	0.000	0.000
59	A	872	LYS	1	0.890	0.942	28.374	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	873	ARG	1	0.867	0.922	29.373	0.023	0.023	0.000	0.000	0.000	0.000
61	A	874	GLU	-1	-0.810	-0.874	29.250	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	875	ARG	1	0.857	0.929	26.951	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	876	GLU	-1	-0.829	-0.878	25.113	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	877	VAL	0	0.064	0.035	24.276	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	878	PHE	0	0.001	0.006	22.818	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	879	ASN	0	-0.020	-0.032	21.107	0.002	0.002	0.000	0.000	0.000	0.000
67	A	880	CYS	0	-0.010	0.015	19.860	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	881	MET	0	-0.012	0.002	19.696	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	882	LEU	0	0.008	0.004	18.958	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	883	ARG	1	0.811	0.896	14.865	0.042	0.042	0.000	0.000	0.000	0.000
71	A	884	ASN	0	0.034	0.028	14.792	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	885	LEU	0	-0.003	0.010	15.481	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	886	PHE	0	-0.001	-0.021	13.140	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	887	GLU	-1	-0.765	-0.838	10.818	-0.134	-0.134	0.000	0.000	0.000	0.000
75	A	888	GLU	-1	-0.733	-0.845	11.102	-0.385	-0.385	0.000	0.000	0.000	0.000
76	A	889	TYR	0	-0.010	0.024	10.231	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	890	ARG	1	0.856	0.904	7.336	0.918	0.918	0.000	0.000	0.000	0.000
78	A	891	PHE	0	0.026	0.013	10.579	-0.071	-0.071	0.000	0.000	0.000	0.000
79	A	892	PHE	0	0.033	0.039	13.901	0.042	0.042	0.000	0.000	0.000	0.000
80	A	893	PRO	0	-0.032	-0.024	14.118	0.028	0.028	0.000	0.000	0.000	0.000
81	A	894	GLN	0	-0.037	-0.023	14.722	0.046	0.046	0.000	0.000	0.000	0.000
82	A	895	TYR	0	-0.040	-0.024	17.086	0.025	0.025	0.000	0.000	0.000	0.000
83	A	896	PRO	0	0.011	0.021	20.807	0.005	0.005	0.000	0.000	0.000	0.000
84	A	897	ASP	-1	-0.764	-0.863	24.128	-0.097	-0.097	0.000	0.000	0.000	0.000
85	A	898	LYS	1	0.865	0.950	25.750	0.069	0.069	0.000	0.000	0.000	0.000
86	A	899	GLU	-1	-0.648	-0.812	23.880	-0.089	-0.089	0.000	0.000	0.000	0.000
87	A	900	LEU	0	-0.020	0.013	19.204	0.002	0.002	0.000	0.000	0.000	0.000
88	A	901	HIS	0	0.018	0.001	22.680	0.004	0.004	0.000	0.000	0.000	0.000
89	A	902	ILE	0	-0.030	-0.004	25.390	0.008	0.008	0.000	0.000	0.000	0.000
90	A	903	THR	0	-0.002	-0.007	19.200	0.005	0.005	0.000	0.000	0.000	0.000
91	A	904	ALA	0	-0.012	0.003	21.568	0.007	0.007	0.000	0.000	0.000	0.000
92	A	905	CYS	0	-0.019	-0.002	22.564	0.013	0.013	0.000	0.000	0.000	0.000
93	A	906	LEU	0	-0.011	-0.001	22.462	0.008	0.008	0.000	0.000	0.000	0.000
94	A	907	PHE	0	-0.022	-0.011	15.767	0.009	0.009	0.000	0.000	0.000	0.000
95	A	908	GLY	0	0.036	0.008	21.335	0.012	0.012	0.000	0.000	0.000	0.000
96	A	909	GLY	0	-0.009	-0.008	23.608	0.008	0.008	0.000	0.000	0.000	0.000
97	A	910	ILE	0	0.032	0.009	20.925	0.006	0.006	0.000	0.000	0.000	0.000
98	A	911	ILE	0	-0.024	0.002	19.848	0.009	0.009	0.000	0.000	0.000	0.000
99	A	912	GLU	-1	-0.843	-0.909	23.563	0.021	0.021	0.000	0.000	0.000	0.000
100	A	913	LYS	1	0.907	0.964	27.104	0.001	0.001	0.000	0.000	0.000	0.000
101	A	914	GLY	0	0.008	0.028	25.882	0.001	0.001	0.000	0.000	0.000	0.000
102	A	915	LEU	0	0.004	0.007	24.312	0.003	0.003	0.000	0.000	0.000	0.000
103	A	916	VAL	0	0.019	0.022	19.068	0.001	0.001	0.000	0.000	0.000	0.000
104	A	917	THR	0	0.004	0.028	21.504	0.003	0.003	0.000	0.000	0.000	0.000
105	A	918	TYR	0	0.009	-0.007	20.521	0.009	0.009	0.000	0.000	0.000	0.000
106	A	919	MET	0	-0.019	0.010	11.543	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	920	ALA	0	0.094	0.037	15.672	0.015	0.015	0.000	0.000	0.000	0.000
108	A	921	LEU	0	-0.008	0.022	16.746	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	922	GLY	0	0.001	0.001	17.003	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	923	LEU	0	0.002	0.012	10.248	0.013	0.013	0.000	0.000	0.000	0.000
111	A	924	ALA	0	0.051	0.023	14.100	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	925	LEU	0	0.000	0.005	16.570	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	926	ARG	1	0.852	0.921	8.243	-0.338	-0.338	0.000	0.000	0.000	0.000
114	A	927	TYR	0	-0.022	-0.016	9.276	0.013	0.013	0.000	0.000	0.000	0.000
115	A	928	VAL	0	0.033	0.023	14.298	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	929	LEU	0	0.000	0.015	16.826	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	930	GLU	-1	-0.812	-0.899	11.041	0.110	0.110	0.000	0.000	0.000	0.000
118	A	931	ALA	0	0.023	0.013	15.216	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	932	LEU	0	0.024	0.020	17.227	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	933	ARG	1	0.827	0.929	15.381	-0.088	-0.088	0.000	0.000	0.000	0.000
121	A	934	LYS	1	0.818	0.946	13.162	0.100	0.100	0.000	0.000	0.000	0.000
122	A	935	PRO	0	0.066	0.031	18.979	0.010	0.010	0.000	0.000	0.000	0.000
123	A	936	PHE	0	0.031	0.035	22.341	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	937	GLY	0	0.039	0.018	25.405	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	938	SER	0	-0.049	-0.028	21.544	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	939	LYS	1	0.877	0.933	20.307	0.159	0.159	0.000	0.000	0.000	0.000
127	A	940	MET	0	0.030	0.010	15.446	0.003	0.003	0.000	0.000	0.000	0.000
128	A	941	TYR	0	0.001	0.028	19.651	0.013	0.013	0.000	0.000	0.000	0.000
129	A	942	TYR	0	-0.012	-0.037	21.946	0.009	0.009	0.000	0.000	0.000	0.000
130	A	943	PHE	0	0.047	0.036	17.797	0.005	0.005	0.000	0.000	0.000	0.000
131	A	944	GLY	0	0.011	-0.009	20.777	0.010	0.010	0.000	0.000	0.000	0.000
132	A	945	ILE	0	-0.023	-0.008	21.438	0.010	0.010	0.000	0.000	0.000	0.000
133	A	946	ALA	0	0.017	0.011	24.923	0.006	0.006	0.000	0.000	0.000	0.000
134	A	947	ALA	0	0.028	0.012	21.785	0.005	0.005	0.000	0.000	0.000	0.000
135	A	948	LEU	0	-0.003	-0.013	23.681	0.007	0.007	0.000	0.000	0.000	0.000
136	A	949	ASP	-1	-0.774	-0.875	24.960	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	950	ARG	1	0.822	0.925	26.335	0.018	0.018	0.000	0.000	0.000	0.000
138	A	951	PHE	0	0.006	0.014	22.044	0.004	0.004	0.000	0.000	0.000	0.000
139	A	952	LYS	1	0.912	0.973	27.356	0.005	0.005	0.000	0.000	0.000	0.000
140	A	953	ASN	0	-0.072	-0.072	29.202	0.002	0.002	0.000	0.000	0.000	0.000
141	A	954	ARG	1	0.851	0.923	26.627	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	955	LEU	0	-0.025	0.003	25.348	0.006	0.006	0.000	0.000	0.000	0.000
143	A	956	LYS	1	0.857	0.926	28.122	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	957	ASP	-1	-0.896	-0.937	28.338	0.045	0.045	0.000	0.000	0.000	0.000
145	A	958	TYR	0	-0.081	-0.050	24.159	0.007	0.007	0.000	0.000	0.000	0.000
146	A	959	PRO	0	0.100	0.060	25.915	0.001	0.001	0.000	0.000	0.000	0.000
147	A	960	GLN	0	0.014	-0.008	23.632	0.008	0.008	0.000	0.000	0.000	0.000
148	A	961	TYR	0	-0.049	-0.033	18.895	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	962	CYS	0	-0.022	0.012	22.911	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	963	GLN	0	0.040	0.029	25.400	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	964	HIS	0	0.010	-0.007	20.543	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	965	LEU	0	0.025	0.024	21.647	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	966	ALA	0	0.041	0.030	23.687	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	967	SER	0	-0.081	-0.026	23.187	0.000	0.000	0.000	0.000	0.000	0.000
155	A	968	ILE	0	-0.053	-0.010	21.089	0.000	0.000	0.000	0.000	0.000	0.000
156	A	969	SER	0	0.031	0.009	23.213	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	970	HIS	0	-0.084	-0.032	22.378	0.000	0.000	0.000	0.000	0.000	0.000
158	A	971	PHE	0	-0.009	0.013	26.543	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	972	MET	0	0.023	0.001	27.628	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	973	GLN	0	0.014	0.033	29.079	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	974	PHE	0	0.016	0.011	23.827	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	975	PRO	0	0.001	0.022	29.413	0.001	0.001	0.000	0.000	0.000	0.000
163	A	976	HIS	0	0.080	0.036	32.285	0.002	0.002	0.000	0.000	0.000	0.000
164	A	977	HIS	0	0.009	-0.012	32.262	0.003	0.003	0.000	0.000	0.000	0.000
165	A	978	LEU	0	-0.010	-0.003	27.939	0.003	0.003	0.000	0.000	0.000	0.000
166	A	979	GLN	0	-0.040	-0.031	30.496	0.007	0.007	0.000	0.000	0.000	0.000
167	A	980	GLU	-1	-0.761	-0.842	31.879	0.014	0.014	0.000	0.000	0.000	0.000
168	A	981	TYR	0	-0.059	-0.064	30.934	0.004	0.004	0.000	0.000	0.000	0.000
169	A	982	ILE	0	0.000	0.003	26.612	0.005	0.005	0.000	0.000	0.000	0.000
170	A	983	GLU	-1	-0.901	-0.950	29.703	0.028	0.028	0.000	0.000	0.000	0.000
171	A	984	TYR	0	-0.020	-0.024	32.272	0.003	0.003	0.000	0.000	0.000	0.000
172	A	985	GLY	0	0.053	0.025	30.471	0.002	0.002	0.000	0.000	0.000	0.000
173	A	986	GLN	0	-0.018	-0.034	28.677	0.001	0.001	0.000	0.000	0.000	0.000
174	A	987	GLN	0	-0.093	-0.050	30.582	0.005	0.005	0.000	0.000	0.000	0.000
175	A	988	SER	0	-0.030	-0.013	32.312	0.000	0.000	0.000	0.000	0.000	0.000
176	A	989	ARG	1	0.822	0.917	33.358	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	990	ASP	-1	-0.762	-0.867	34.534	0.024	0.024	0.000	0.000	0.000	0.000
178	A	991	PRO	0	0.026	0.024	34.781	0.001	0.001	0.000	0.000	0.000	0.000
179	A	992	PRO	0	-0.044	-0.020	37.310	0.000	0.000	0.000	0.000	0.000	0.000
180	A	993	VAL	0	0.002	0.007	40.049	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	994	LYS	0	0.103	0.097	36.398	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	1001	HOH	0	-0.006	-0.011	20.411	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	1002	HOH	0	-0.004	-0.011	31.374	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1003	HOH	0	-0.017	-0.012	32.320	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	1004	HOH	0	0.002	-0.004	28.982	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	1005	HOH	0	-0.028	-0.015	26.267	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	1006	HOH	0	0.006	-0.007	22.312	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1007	HOH	0	0.035	0.034	34.159	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1008	HOH	0	-0.038	-0.028	32.290	0.002	0.002	0.000	0.000	0.000	0.000
190	A	1009	HOH	0	-0.035	-0.027	33.187	0.001	0.001	0.000	0.000	0.000	0.000
191	A	1010	HOH	0	-0.018	-0.017	38.108	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	1011	HOH	0	0.031	0.012	23.090	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	1012	HOH	0	-0.014	-0.025	21.337	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	1013	HOH	0	0.032	0.023	20.030	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	1014	HOH	0	0.019	0.017	30.355	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1015	HOH	0	-0.015	-0.015	28.462	0.002	0.002	0.000	0.000	0.000	0.000
197	A	1016	HOH	0	-0.011	-0.007	28.709	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	1017	HOH	0	-0.040	-0.023	28.916	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	1018	HOH	0	-0.058	-0.054	33.609	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	1019	HOH	0	-0.049	-0.023	16.401	0.010	0.010	0.000	0.000	0.000	0.000
201	A	1020	HOH	0	0.006	-0.001	35.313	0.001	0.001	0.000	0.000	0.000	0.000
202	A	1021	HOH	0	-0.019	-0.006	30.161	0.001	0.001	0.000	0.000	0.000	0.000
203	A	1022	HOH	0	-0.066	-0.050	30.009	0.001	0.001	0.000	0.000	0.000	0.000
204	A	1023	HOH	0	-0.011	-0.003	40.252	0.001	0.001	0.000	0.000	0.000	0.000
205	A	1024	HOH	0	-0.052	-0.036	27.996	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	1025	HOH	0	-0.011	-0.013	14.749	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	1026	HOH	0	-0.009	0.002	33.354	0.001	0.001	0.000	0.000	0.000	0.000
208	A	1027	HOH	0	-0.018	-0.010	23.283	0.002	0.002	0.000	0.000	0.000	0.000
209	A	1028	HOH	0	-0.022	-0.031	24.669	0.002	0.002	0.000	0.000	0.000	0.000
210	A	1029	HOH	0	-0.063	-0.061	30.483	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	1030	HOH	0	0.030	0.011	33.759	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1031	HOH	0	-0.052	-0.053	32.451	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	1032	HOH	0	0.038	0.027	37.039	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1033	HOH	0	0.042	0.026	32.666	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	1034	HOH	0	-0.013	-0.007	22.918	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	1035	HOH	0	0.005	-0.010	6.180	0.029	0.029	0.000	0.000	0.000	0.000
217	A	1036	HOH	0	0.032	0.017	22.762	0.001	0.001	0.000	0.000	0.000	0.000
218	A	1037	HOH	0	0.010	0.009	37.697	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1038	HOH	0	0.012	0.008	32.494	0.001	0.001	0.000	0.000	0.000	0.000
220	A	1039	HOH	0	0.048	0.025	24.653	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	1040	HOH	0	-0.001	-0.007	12.959	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	1041	HOH	0	0.042	0.027	26.228	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1042	HOH	0	0.001	0.001	34.672	0.001	0.001	0.000	0.000	0.000	0.000
224	A	1043	HOH	0	0.005	0.003	32.694	0.000	0.000	0.000	0.000	0.000	0.000
225	A	1044	HOH	0	0.017	0.007	41.674	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1045	HOH	0	0.030	0.017	38.586	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1046	HOH	0	-0.015	-0.019	9.145	0.042	0.042	0.000	0.000	0.000	0.000
228	A	1047	HOH	0	-0.013	-0.007	32.052	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1048	HOH	0	-0.030	-0.022	28.953	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	1049	HOH	0	-0.013	-0.030	24.256	0.001	0.001	0.000	0.000	0.000	0.000
231	A	1050	HOH	0	0.007	-0.010	39.286	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1051	HOH	0	0.012	-0.005	30.402	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	1052	HOH	0	-0.044	-0.039	20.724	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	1053	HOH	0	0.030	0.036	12.143	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	1054	HOH	0	0.010	0.009	18.794	0.003	0.003	0.000	0.000	0.000	0.000
236	A	1055	HOH	0	-0.009	-0.040	18.809	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1056	HOH	0	-0.021	-0.015	16.528	0.004	0.004	0.000	0.000	0.000	0.000
238	A	1057	HOH	0	-0.028	-0.026	27.393	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	1058	HOH	0	-0.016	-0.026	24.967	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	1059	HOH	0	-0.040	-0.026	36.832	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1060	HOH	0	-0.046	-0.025	36.397	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1061	HOH	0	0.031	0.014	36.108	0.001	0.001	0.000	0.000	0.000	0.000
243	A	1062	HOH	0	0.007	0.005	14.788	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	1063	HOH	0	-0.023	-0.031	33.018	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	1064	HOH	0	0.054	0.033	33.581	0.001	0.001	0.000	0.000	0.000	0.000
246	A	1065	HOH	0	-0.001	0.001	22.759	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	1066	HOH	0	0.021	0.016	8.061	0.069	0.069	0.000	0.000	0.000	0.000
248	A	1068	HOH	0	-0.015	-0.010	25.951	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	1069	HOH	0	-0.007	-0.008	30.362	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	1070	HOH	0	0.010	0.007	22.377	0.005	0.005	0.000	0.000	0.000	0.000
251	A	1071	HOH	0	0.020	0.013	18.046	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	1072	HOH	0	0.033	0.021	9.557	-0.073	-0.073	0.000	0.000	0.000	0.000
253	A	1073	HOH	0	-0.015	-0.011	10.328	0.042	0.042	0.000	0.000	0.000	0.000
254	A	1074	HOH	0	0.039	0.047	31.840	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1075	HOH	0	-0.001	-0.010	32.364	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	1076	HOH	0	-0.034	-0.020	13.642	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	1077	HOH	0	0.008	-0.002	10.489	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	1078	HOH	0	-0.018	-0.010	28.222	0.002	0.002	0.000	0.000	0.000	0.000
259	A	1079	HOH	0	-0.050	-0.031	35.319	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	1080	HOH	0	-0.031	-0.042	23.396	0.002	0.002	0.000	0.000	0.000	0.000
261	A	1081	HOH	0	0.030	0.017	24.155	0.003	0.003	0.000	0.000	0.000	0.000
262	A	1082	HOH	0	0.019	0.018	34.792	0.001	0.001	0.000	0.000	0.000	0.000
263	A	1083	HOH	0	0.001	0.010	33.030	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	1084	HOH	0	-0.066	-0.054	33.743	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	1085	HOH	0	-0.050	-0.038	33.510	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	1086	HOH	0	-0.064	-0.065	29.864	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	1087	HOH	0	-0.008	-0.013	31.327	0.002	0.002	0.000	0.000	0.000	0.000
268	A	1088	HOH	0	-0.010	-0.013	18.086	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	1089	HOH	0	0.007	0.005	31.419	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1090	HOH	0	-0.008	-0.005	12.939	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	1091	HOH	0	-0.015	-0.018	37.156	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1092	HOH	0	0.020	0.010	16.176	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	1093	HOH	0	-0.036	-0.021	27.802	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1094	HOH	0	0.006	0.019	14.854	0.017	0.017	0.000	0.000	0.000	0.000
275	A	1095	HOH	0	-0.028	-0.026	21.628	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	1097	HOH	0	-0.024	-0.020	33.513	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	1098	HOH	0	-0.008	-0.022	13.269	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	1099	HOH	0	0.020	0.005	36.664	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1101	HOH	0	-0.027	-0.024	19.514	0.006	0.006	0.000	0.000	0.000	0.000
280	A	1102	HOH	0	0.021	0.006	12.795	0.018	0.018	0.000	0.000	0.000	0.000
281	A	1103	HOH	0	-0.014	-0.024	30.819	0.003	0.003	0.000	0.000	0.000	0.000
282	A	1104	HOH	0	-0.014	-0.010	14.404	0.013	0.013	0.000	0.000	0.000	0.000
283	A	1105	HOH	0	-0.038	-0.022	9.576	0.018	0.018	0.000	0.000	0.000	0.000
284	A	1106	HOH	0	-0.035	-0.032	31.449	0.002	0.002	0.000	0.000	0.000	0.000
285	A	1107	HOH	0	-0.065	-0.048	13.189	-0.029	-0.029	0.000	0.000	0.000	0.000
286	A	1108	HOH	0	-0.048	-0.021	24.144	0.003	0.003	0.000	0.000	0.000	0.000
287	A	1109	HOH	0	-0.047	-0.042	12.912	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	1111	HOH	0	-0.017	-0.004	30.130	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	1112	HOH	0	-0.012	-0.003	33.990	0.001	0.001	0.000	0.000	0.000	0.000
290	A	1113	HOH	0	0.019	-0.003	28.733	0.001	0.001	0.000	0.000	0.000	0.000
291	A	1114	HOH	0	-0.039	-0.020	34.113	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1115	HOH	0	-0.041	-0.027	43.463	0.001	0.001	0.000	0.000	0.000	0.000
293	A	1116	HOH	0	0.005	0.007	10.054	0.004	0.004	0.000	0.000	0.000	0.000
294	A	1117	HOH	0	-0.024	-0.016	33.814	0.001	0.001	0.000	0.000	0.000	0.000
295	A	1118	HOH	0	0.044	0.042	25.238	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1119	HOH	0	0.011	0.012	36.096	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	1120	HOH	0	-0.011	-0.006	23.100	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1121	HOH	0	-0.024	-0.015	39.912	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1122	HOH	0	-0.022	-0.016	16.869	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	1124	HOH	0	0.036	0.014	31.162	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	1126	HOH	0	-0.021	-0.013	22.094	0.002	0.002	0.000	0.000	0.000	0.000
302	A	1127	HOH	0	0.031	0.020	31.550	0.001	0.001	0.000	0.000	0.000	0.000
303	A	1128	HOH	0	-0.014	0.001	41.517	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1129	HOH	0	-0.088	-0.085	25.498	0.002	0.002	0.000	0.000	0.000	0.000
305	A	1130	HOH	0	0.005	-0.003	26.610	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	1131	HOH	0	-0.064	-0.050	29.213	0.002	0.002	0.000	0.000	0.000	0.000
307	A	1132	HOH	0	-0.005	-0.013	20.974	0.001	0.001	0.000	0.000	0.000	0.000
308	A	1134	HOH	0	0.003	-0.002	30.142	0.001	0.001	0.000	0.000	0.000	0.000
309	A	1135	HOH	0	0.029	0.014	42.915	0.001	0.001	0.000	0.000	0.000	0.000
310	A	1136	HOH	0	-0.024	-0.021	39.211	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1137	HOH	0	-0.056	-0.046	30.513	0.000	0.000	0.000	0.000	0.000	0.000
312	A	1140	HOH	0	-0.001	-0.033	23.626	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	1141	HOH	0	0.028	0.014	33.866	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	1142	HOH	0	-0.027	-0.025	32.004	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	1143	HOH	0	-0.009	-0.007	32.829	0.001	0.001	0.000	0.000	0.000	0.000
316	A	1144	HOH	0	0.002	0.016	40.203	0.000	0.000	0.000	0.000	0.000	0.000
317	A	1145	HOH	0	-0.026	-0.029	24.615	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	1146	HOH	0	-0.008	-0.013	20.052	0.005	0.005	0.000	0.000	0.000	0.000
319	A	1147	HOH	0	0.022	0.022	29.587	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	1148	HOH	0	0.037	0.033	31.432	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	1149	HOH	0	-0.004	-0.008	27.313	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	1150	HOH	0	-0.037	-0.024	35.764	0.000	0.000	0.000	0.000	0.000	0.000
323	A	1151	HOH	0	-0.015	-0.015	31.145	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1152	HOH	0	-0.043	-0.032	34.547	0.000	0.000	0.000	0.000	0.000	0.000
325	A	1153	HOH	0	-0.014	-0.016	13.016	0.006	0.006	0.000	0.000	0.000	0.000
326	A	1155	HOH	0	-0.043	-0.024	25.047	0.002	0.002	0.000	0.000	0.000	0.000
327	A	1156	HOH	0	-0.010	0.004	32.435	0.000	0.000	0.000	0.000	0.000	0.000
328	A	1157	HOH	0	0.031	0.053	14.679	0.002	0.002	0.000	0.000	0.000	0.000
329	A	1158	HOH	0	-0.030	-0.028	18.356	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	1160	HOH	0	0.004	0.013	29.161	0.003	0.003	0.000	0.000	0.000	0.000
331	A	1161	HOH	0	0.012	0.011	6.922	-0.062	-0.062	0.000	0.000	0.000	0.000
332	A	1162	HOH	0	-0.003	-0.021	35.529	0.001	0.001	0.000	0.000	0.000	0.000
333	A	1163	HOH	0	-0.029	-0.029	9.843	0.016	0.016	0.000	0.000	0.000	0.000
334	A	1165	HOH	0	0.003	0.007	21.021	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	1167	HOH	0	-0.019	-0.011	27.009	0.001	0.001	0.000	0.000	0.000	0.000
336	A	1170	HOH	0	0.016	0.016	37.894	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	1171	HOH	0	0.031	0.016	15.747	0.004	0.004	0.000	0.000	0.000	0.000
338	A	1173	HOH	0	-0.001	-0.010	13.104	0.007	0.007	0.000	0.000	0.000	0.000
339	A	1174	HOH	0	-0.038	-0.033	27.267	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	1176	HOH	0	-0.008	-0.017	33.517	0.001	0.001	0.000	0.000	0.000	0.000
341	A	1178	HOH	0	0.019	0.011	20.299	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	1179	HOH	0	0.012	0.004	35.906	0.000	0.000	0.000	0.000	0.000	0.000
343	A	1180	HOH	0	0.004	0.013	24.753	0.002	0.002	0.000	0.000	0.000	0.000
344	A	1181	HOH	0	0.008	-0.004	37.831	0.000	0.000	0.000	0.000	0.000	0.000
345	A	1182	HOH	0	-0.018	-0.033	16.720	0.011	0.011	0.000	0.000	0.000	0.000
346	A	1183	HOH	0	-0.020	-0.062	29.665	0.001	0.001	0.000	0.000	0.000	0.000
347	A	1184	HOH	0	0.052	0.040	15.291	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	1185	HOH	0	0.040	0.010	21.884	0.002	0.002	0.000	0.000	0.000	0.000
349	A	1186	HOH	0	-0.017	-0.019	28.638	0.002	0.002	0.000	0.000	0.000	0.000
350	A	1187	HOH	0	-0.051	-0.037	27.914	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	1188	HOH	0	-0.065	-0.090	15.992	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	1189	HOH	0	-0.044	-0.037	8.493	0.033	0.033	0.000	0.000	0.000	0.000
353	A	1192	HOH	0	0.050	0.054	17.897	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	1193	HOH	0	-0.003	0.010	27.432	0.002	0.002	0.000	0.000	0.000	0.000
355	A	1194	HOH	0	-0.006	-0.007	8.833	-0.101	-0.101	0.000	0.000	0.000	0.000
356	A	1195	HOH	0	-0.031	-0.016	28.637	0.001	0.001	0.000	0.000	0.000	0.000
357	A	1197	HOH	0	0.016	0.002	30.500	0.000	0.000	0.000	0.000	0.000	0.000
358	A	1198	HOH	0	-0.013	-0.008	26.566	0.002	0.002	0.000	0.000	0.000	0.000
359	A	1200	HOH	0	-0.017	-0.020	12.482	0.033	0.033	0.000	0.000	0.000	0.000
360	A	1201	HOH	0	-0.045	-0.029	32.888	0.001	0.001	0.000	0.000	0.000	0.000
361	A	1202	HOH	0	0.050	0.035	26.010	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	1206	HOH	0	-0.030	-0.026	39.786	0.000	0.000	0.000	0.000	0.000	0.000
363	A	1207	HOH	0	0.021	0.020	29.152	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	1209	HOH	0	-0.005	-0.009	27.689	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	1210	HOH	0	-0.011	0.018	31.107	0.002	0.002	0.000	0.000	0.000	0.000
366	A	1211	HOH	0	-0.055	-0.040	36.261	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	1213	HOH	0	-0.039	-0.058	33.021	0.001	0.001	0.000	0.000	0.000	0.000
368	A	1214	HOH	0	0.040	0.020	25.983	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	1215	HOH	0	0.033	0.014	25.604	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	1216	HOH	0	-0.035	-0.035	43.735	0.000	0.000	0.000	0.000	0.000	0.000
371	A	1217	HOH	0	-0.029	-0.020	24.268	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	1218	HOH	0	0.038	0.022	24.783	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	1219	HOH	0	-0.059	-0.047	34.136	0.000	0.000	0.000	0.000	0.000	0.000
374	A	1221	HOH	0	-0.049	-0.022	29.723	0.002	0.002	0.000	0.000	0.000	0.000
375	A	1222	HOH	0	0.024	0.018	14.488	-0.023	-0.023	0.000	0.000	0.000	0.000
376	A	1223	HOH	0	-0.060	-0.054	26.765	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	1224	HOH	0	-0.003	-0.003	30.497	0.001	0.001	0.000	0.000	0.000	0.000
378	B	404	HOH	0	0.005	0.003	25.934	0.000	0.000	0.000	0.000	0.000	0.000
379	B	406	HOH	0	0.009	0.003	26.352	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:814:ACE)