FMO DATABASE

FMODB ID: P2LJR

Calculation Name: 4OQ4-A-Xray28

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 4OQ4

Chain ID: A

ChEMBL ID:

UniProt ID: Q99497

Base Structure: X-ray

Registration Date: 2018-07-26

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	325
LigandCharge	CSD=-1,NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2356752.590975
FMO2-HF: Nuclear repulsion	2277024.11048
FMO2-HF: Total energy	-79728.480495
FMO2-MP2: Total energy	-79956.239689

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
1.93	2.748	-0.012	-0.34	-0.467	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.003

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	3	SER	0	-0.029	0.047	3.820	1.131	1.949	-0.012	-0.340	-0.467
4	A	4	LYS	1	0.905	0.968	6.476	0.336	0.336	0.000	0.000	0.000
5	A	5	ARG	1	0.821	0.901	9.826	0.473	0.473	0.000	0.000	0.000
6	A	6	ALA	0	0.015	0.000	12.943	0.033	0.033	0.000	0.000	0.000
7	A	7	LEU	0	-0.008	0.013	16.453	-0.005	-0.005	0.000	0.000	0.000
8	A	8	VAL	0	-0.005	-0.006	19.818	0.016	0.016	0.000	0.000	0.000
9	A	9	ILE	0	0.016	0.015	22.583	-0.001	-0.001	0.000	0.000	0.000
10	A	10	LEU	0	0.012	-0.001	25.955	0.009	0.009	0.000	0.000	0.000
11	A	11	ALA	0	0.025	0.008	28.411	-0.002	-0.002	0.000	0.000	0.000
12	A	12	LYS	1	1.000	0.990	32.127	0.044	0.044	0.000	0.000	0.000
13	A	13	GLY	0	0.009	0.005	35.320	0.001	0.001	0.000	0.000	0.000
14	A	14	ALA	0	0.035	0.016	30.848	0.003	0.003	0.000	0.000	0.000
15	A	15	GLU	-1	-0.882	-0.955	32.430	-0.026	-0.026	0.000	0.000	0.000
16	A	16	GLU	-1	-0.682	-0.842	30.676	-0.037	-0.037	0.000	0.000	0.000
17	A	17	MET	0	-0.009	-0.010	29.421	0.000	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.038	-0.018	28.354	0.000	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.025	-0.016	26.154	-0.007	-0.007	0.000	0.000	0.000
20	A	20	VAL	0	0.010	-0.009	24.770	-0.006	-0.006	0.000	0.000	0.000
21	A	21	ILE	0	-0.024	0.002	23.988	0.000	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.003	-0.021	22.021	0.002	0.002	0.000	0.000	0.000
23	A	23	VAL	0	0.025	0.024	20.141	-0.006	-0.006	0.000	0.000	0.000
24	A	24	ASP	-1	-0.886	-0.927	19.045	-0.029	-0.029	0.000	0.000	0.000
25	A	25	VAL	0	0.014	-0.013	18.850	0.005	0.005	0.000	0.000	0.000
26	A	26	MET	0	-0.013	-0.010	16.030	0.003	0.003	0.000	0.000	0.000
27	A	27	ARG	1	0.880	0.933	14.546	0.123	0.123	0.000	0.000	0.000
28	A	28	ARG	1	0.859	0.933	14.358	-0.006	-0.006	0.000	0.000	0.000
29	A	29	ALA	0	-0.016	0.001	13.361	0.032	0.032	0.000	0.000	0.000
30	A	30	GLY	0	0.015	0.008	10.052	0.029	0.029	0.000	0.000	0.000
31	A	31	ILE	0	-0.054	-0.017	9.599	-0.106	-0.106	0.000	0.000	0.000
32	A	32	LYS	1	0.955	0.976	9.325	0.728	0.728	0.000	0.000	0.000
33	A	33	VAL	0	-0.016	-0.009	12.782	-0.015	-0.015	0.000	0.000	0.000
34	A	34	THR	0	0.006	0.020	16.484	0.002	0.002	0.000	0.000	0.000
35	A	35	VAL	0	-0.030	-0.011	19.176	0.007	0.007	0.000	0.000	0.000
36	A	36	ALA	0	0.039	0.014	22.665	0.000	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.015	0.012	24.781	0.008	0.008	0.000	0.000	0.000
38	A	38	LEU	0	-0.032	-0.021	28.548	-0.003	-0.003	0.000	0.000	0.000
39	A	39	ALA	0	-0.011	-0.021	30.495	-0.002	-0.002	0.000	0.000	0.000
40	A	40	GLY	0	0.040	0.039	31.184	0.003	0.003	0.000	0.000	0.000
41	A	41	LYS	1	0.929	0.963	25.909	0.111	0.111	0.000	0.000	0.000
42	A	42	ASP	-1	-0.878	-0.927	30.075	-0.063	-0.063	0.000	0.000	0.000
43	A	43	PRO	0	-0.006	-0.016	31.867	-0.003	-0.003	0.000	0.000	0.000
44	A	44	VAL	0	-0.030	0.000	30.899	0.002	0.002	0.000	0.000	0.000
45	A	45	GLN	0	-0.048	-0.036	33.353	0.000	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.048	-0.022	32.250	-0.002	-0.002	0.000	0.000	0.000
47	A	47	SER	0	-0.065	-0.032	34.988	0.004	0.004	0.000	0.000	0.000
48	A	48	ARG	1	0.821	0.881	36.630	0.027	0.027	0.000	0.000	0.000
49	A	49	ASP	-1	-0.727	-0.814	38.124	-0.027	-0.027	0.000	0.000	0.000
50	A	50	VAL	0	-0.006	0.021	32.240	0.000	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.002	-0.006	33.873	-0.003	-0.003	0.000	0.000	0.000
52	A	52	ILE	0	-0.001	0.005	27.512	0.000	0.000	0.000	0.000	0.000
53	A	53	CYS	0	0.008	0.005	28.556	0.000	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.006	0.024	26.058	-0.004	-0.004	0.000	0.000	0.000
55	A	55	ASP	-1	-0.803	-0.890	21.018	-0.133	-0.133	0.000	0.000	0.000
56	A	56	ALA	0	-0.030	-0.004	23.031	-0.006	-0.006	0.000	0.000	0.000
57	A	57	SER	0	0.017	-0.001	24.901	0.004	0.004	0.000	0.000	0.000
58	A	58	LEU	0	-0.005	-0.011	25.048	-0.013	-0.013	0.000	0.000	0.000
59	A	59	GLU	-1	-0.979	-0.992	26.056	-0.108	-0.108	0.000	0.000	0.000
60	A	60	ASP	-1	-0.807	-0.902	24.631	-0.135	-0.135	0.000	0.000	0.000
61	A	61	ALA	0	0.022	0.004	21.760	-0.017	-0.017	0.000	0.000	0.000
62	A	62	LYS	1	0.890	0.959	21.315	0.091	0.091	0.000	0.000	0.000
63	A	63	LYS	1	0.935	0.975	22.705	0.126	0.126	0.000	0.000	0.000
64	A	64	GLU	-1	-0.857	-0.893	17.989	-0.278	-0.278	0.000	0.000	0.000
65	A	65	GLY	0	-0.029	0.026	17.282	-0.045	-0.045	0.000	0.000	0.000
66	A	66	PRO	0	0.034	0.013	16.139	-0.009	-0.009	0.000	0.000	0.000
67	A	67	TYR	0	-0.032	-0.049	15.459	-0.065	-0.065	0.000	0.000	0.000
68	A	68	ASP	-1	-0.790	-0.871	11.830	-0.482	-0.482	0.000	0.000	0.000
69	A	69	VAL	0	-0.017	-0.003	14.857	0.043	0.043	0.000	0.000	0.000
70	A	70	VAL	0	0.028	0.030	17.956	-0.016	-0.016	0.000	0.000	0.000
71	A	71	VAL	0	-0.009	-0.020	20.360	0.016	0.016	0.000	0.000	0.000
72	A	72	LEU	0	0.005	-0.002	23.102	-0.002	-0.002	0.000	0.000	0.000
73	A	73	PRO	0	0.048	0.016	26.288	0.007	0.007	0.000	0.000	0.000
74	A	74	GLY	0	0.060	0.059	28.095	0.001	0.001	0.000	0.000	0.000
75	A	75	GLY	0	0.000	0.012	31.518	-0.003	-0.003	0.000	0.000	0.000
76	A	76	ASN	0	0.026	0.003	34.840	-0.003	-0.003	0.000	0.000	0.000
77	A	77	LEU	0	0.057	0.020	37.814	-0.001	-0.001	0.000	0.000	0.000
78	A	78	GLY	0	0.043	0.045	33.954	-0.002	-0.002	0.000	0.000	0.000
79	A	79	ALA	0	0.031	-0.005	33.524	-0.004	-0.004	0.000	0.000	0.000
80	A	80	GLN	0	-0.050	-0.016	34.543	-0.002	-0.002	0.000	0.000	0.000
81	A	81	ASN	0	0.104	0.113	35.183	-0.001	-0.001	0.000	0.000	0.000
82	A	82	LEU	0	-0.008	-0.005	29.626	-0.004	-0.004	0.000	0.000	0.000
83	A	83	SER	0	-0.005	-0.018	33.049	-0.003	-0.003	0.000	0.000	0.000
84	A	84	GLU	-1	-0.831	-0.863	35.480	-0.045	-0.045	0.000	0.000	0.000
85	A	85	SER	0	0.015	0.069	31.887	-0.001	-0.001	0.000	0.000	0.000
86	A	86	ALA	0	0.076	0.018	33.388	-0.002	-0.002	0.000	0.000	0.000
87	A	87	ALA	0	0.019	0.025	29.519	-0.004	-0.004	0.000	0.000	0.000
88	A	88	VAL	0	0.013	-0.005	28.570	-0.008	-0.008	0.000	0.000	0.000
89	A	89	LYS	1	0.874	0.937	28.780	0.058	0.058	0.000	0.000	0.000
90	A	90	GLU	-1	-0.896	-0.930	27.753	-0.111	-0.111	0.000	0.000	0.000
91	A	91	ILE	0	0.000	0.006	23.472	-0.006	-0.006	0.000	0.000	0.000
92	A	92	LEU	0	-0.013	-0.019	24.656	-0.008	-0.008	0.000	0.000	0.000
93	A	93	LYS	1	0.911	0.969	26.073	0.068	0.068	0.000	0.000	0.000
94	A	94	GLU	-1	-0.883	-0.904	22.476	-0.176	-0.176	0.000	0.000	0.000
95	A	95	GLN	0	0.003	0.002	18.159	-0.018	-0.018	0.000	0.000	0.000
96	A	96	GLU	-1	-0.771	-0.851	22.133	-0.072	-0.072	0.000	0.000	0.000
97	A	97	ASN	0	0.012	0.029	24.431	0.010	0.010	0.000	0.000	0.000
98	A	98	ARG	1	0.849	0.938	15.068	0.263	0.263	0.000	0.000	0.000
99	A	99	LYS	1	0.932	0.967	19.628	0.074	0.074	0.000	0.000	0.000
100	A	100	GLY	0	0.040	0.038	18.203	-0.005	-0.005	0.000	0.000	0.000
101	A	101	LEU	0	-0.032	-0.022	17.992	0.018	0.018	0.000	0.000	0.000
102	A	102	ILE	0	0.019	0.013	19.837	-0.017	-0.017	0.000	0.000	0.000
103	A	103	ALA	0	0.002	0.002	21.959	0.012	0.012	0.000	0.000	0.000
104	A	104	ALA	0	-0.013	0.000	23.869	-0.005	-0.005	0.000	0.000	0.000
105	A	105	ILE	0	-0.004	0.002	27.329	0.007	0.007	0.000	0.000	0.000
106	A	106	CSD	-1	-0.830	-0.899	29.313	-0.034	-0.034	0.000	0.000	0.000
107	A	107	ALA	0	0.025	-0.010	32.985	0.001	0.001	0.000	0.000	0.000
108	A	108	GLY	0	0.023	0.034	30.595	-0.001	-0.001	0.000	0.000	0.000
109	A	109	PRO	0	-0.018	-0.020	30.455	-0.004	-0.004	0.000	0.000	0.000
110	A	110	THR	0	-0.005	-0.011	31.925	-0.001	-0.001	0.000	0.000	0.000
111	A	111	ALA	0	0.034	0.021	31.546	0.001	0.001	0.000	0.000	0.000
112	A	112	LEU	0	-0.036	-0.020	28.011	-0.003	-0.003	0.000	0.000	0.000
113	A	113	LEU	0	0.000	0.017	31.898	0.000	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.021	0.011	35.450	0.000	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.005	-0.001	31.767	0.001	0.001	0.000	0.000	0.000
116	A	116	GLU	-1	-0.847	-0.901	33.176	-0.051	-0.051	0.000	0.000	0.000
117	A	117	ILE	0	-0.012	0.012	27.885	-0.002	-0.002	0.000	0.000	0.000
118	A	118	GLY	0	0.058	0.026	29.801	0.004	0.004	0.000	0.000	0.000
119	A	119	PHE	0	-0.037	-0.008	30.381	0.005	0.005	0.000	0.000	0.000
120	A	120	GLY	0	0.008	0.005	33.367	0.000	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.022	0.015	30.131	0.002	0.002	0.000	0.000	0.000
122	A	122	LYS	1	0.890	0.947	31.700	0.009	0.009	0.000	0.000	0.000
123	A	123	VAL	0	-0.017	-0.006	30.888	-0.002	-0.002	0.000	0.000	0.000
124	A	124	THR	0	-0.033	-0.028	31.203	0.003	0.003	0.000	0.000	0.000
125	A	125	THR	0	0.052	0.017	32.655	-0.004	-0.004	0.000	0.000	0.000
126	A	126	HIS	0	0.022	0.013	34.641	0.003	0.003	0.000	0.000	0.000
127	A	127	PRO	0	-0.038	-0.012	36.503	-0.001	-0.001	0.000	0.000	0.000
128	A	128	LEU	0	0.027	0.010	39.904	0.000	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.006	0.017	37.475	-0.001	-0.001	0.000	0.000	0.000
130	A	130	LYS	1	0.887	0.955	39.238	0.012	0.012	0.000	0.000	0.000
131	A	131	ASP	-1	-0.801	-0.887	40.234	-0.019	-0.019	0.000	0.000	0.000
132	A	132	LYS	1	0.936	0.976	39.584	0.032	0.032	0.000	0.000	0.000
133	A	133	MET	0	0.017	0.015	33.135	-0.002	-0.002	0.000	0.000	0.000
134	A	134	MET	0	-0.008	0.010	38.457	-0.001	-0.001	0.000	0.000	0.000
135	A	135	ASN	0	0.021	0.062	40.792	0.002	0.002	0.000	0.000	0.000
136	A	136	GLY	0	0.070	0.028	41.897	-0.002	-0.002	0.000	0.000	0.000
137	A	137	GLY	0	-0.038	-0.012	41.820	0.000	0.000	0.000	0.000	0.000
138	A	138	HIS	1	0.841	0.901	37.578	0.033	0.033	0.000	0.000	0.000
139	A	139	TYR	0	0.015	0.002	32.434	-0.001	-0.001	0.000	0.000	0.000
140	A	140	THR	0	0.032	0.020	35.749	0.003	0.003	0.000	0.000	0.000
141	A	141	TYR	0	0.015	-0.017	35.692	0.000	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.040	-0.027	33.343	0.003	0.003	0.000	0.000	0.000
143	A	143	GLU	-1	-0.904	-0.934	36.005	-0.009	-0.009	0.000	0.000	0.000
144	A	144	ASN	0	0.059	0.009	31.951	0.004	0.004	0.000	0.000	0.000
145	A	145	ARG	1	1.128	1.229	31.354	-0.005	-0.005	0.000	0.000	0.000
146	A	146	VAL	0	0.019	0.020	25.372	-0.004	-0.004	0.000	0.000	0.000
147	A	147	GLU	-1	-0.769	-0.829	28.533	-0.003	-0.003	0.000	0.000	0.000
148	A	148	LYS	1	0.875	0.921	20.427	0.025	0.025	0.000	0.000	0.000
149	A	149	ASP	-1	-0.730	-0.806	26.243	-0.018	-0.018	0.000	0.000	0.000
150	A	150	GLY	0	0.058	0.044	24.006	-0.007	-0.007	0.000	0.000	0.000
151	A	151	LEU	0	-0.013	-0.004	21.785	0.002	0.002	0.000	0.000	0.000
152	A	152	ILE	0	0.053	0.044	22.859	-0.009	-0.009	0.000	0.000	0.000
153	A	153	LEU	0	-0.006	-0.001	21.465	0.010	0.010	0.000	0.000	0.000
154	A	154	THR	0	0.045	0.013	25.103	-0.004	-0.004	0.000	0.000	0.000
155	A	155	SER	0	0.019	-0.022	27.707	0.007	0.007	0.000	0.000	0.000
156	A	156	ARG	1	0.837	0.907	29.695	0.010	0.010	0.000	0.000	0.000
157	A	157	GLY	0	0.062	0.010	31.894	-0.001	-0.001	0.000	0.000	0.000
158	A	158	PRO	0	0.172	0.088	31.285	0.001	0.001	0.000	0.000	0.000
159	A	159	GLY	0	0.490	0.487	30.844	0.001	0.001	0.000	0.000	0.000
160	A	160	THR	0	0.490	0.382	29.888	0.004	0.004	0.000	0.000	0.000
161	A	161	SER	0	0.559	0.505	26.961	-0.002	-0.002	0.000	0.000	0.000
162	A	162	PHE	0	0.939	0.713	24.508	-0.003	-0.003	0.000	0.000	0.000
163	A	163	GLU	-1	-0.196	-0.372	23.852	0.007	0.007	0.000	0.000	0.000
164	A	164	PHE	0	1.302	1.283	24.056	0.003	0.003	0.000	0.000	0.000
165	A	165	ALA	0	0.031	0.023	20.976	-0.004	-0.004	0.000	0.000	0.000
166	A	166	LEU	0	0.013	-0.005	19.441	-0.003	-0.003	0.000	0.000	0.000
167	A	167	ALA	0	0.007	0.024	19.429	0.009	0.009	0.000	0.000	0.000
168	A	168	ILE	0	0.020	0.015	16.981	-0.001	-0.001	0.000	0.000	0.000
169	A	169	VAL	0	0.016	0.008	14.370	-0.010	-0.010	0.000	0.000	0.000
170	A	170	GLU	-1	-0.891	-0.942	14.794	0.058	0.058	0.000	0.000	0.000
171	A	171	ALA	0	-0.037	-0.002	15.668	0.016	0.016	0.000	0.000	0.000
172	A	172	LEU	0	-0.015	0.030	12.309	-0.006	-0.006	0.000	0.000	0.000
173	A	173	ASN	0	0.029	0.015	9.798	-0.044	-0.044	0.000	0.000	0.000
174	A	174	GLY	0	0.046	0.055	11.508	0.089	0.089	0.000	0.000	0.000
175	A	175	LYS	1	0.933	0.944	14.034	-0.076	-0.076	0.000	0.000	0.000
176	A	176	GLU	-1	-0.867	-0.915	14.308	0.296	0.296	0.000	0.000	0.000
177	A	177	VAL	0	0.044	0.019	10.808	-0.015	-0.015	0.000	0.000	0.000
178	A	178	ALA	0	-0.009	-0.007	14.209	-0.026	-0.026	0.000	0.000	0.000
179	A	179	ALA	0	0.007	0.000	17.320	-0.014	-0.014	0.000	0.000	0.000
180	A	180	GLN	0	0.036	0.031	13.990	-0.009	-0.009	0.000	0.000	0.000
181	A	181	VAL	0	0.013	0.010	15.488	-0.013	-0.013	0.000	0.000	0.000
182	A	182	LYS	1	0.970	0.986	18.154	-0.058	-0.058	0.000	0.000	0.000
183	A	183	ALA	0	0.033	0.037	21.466	-0.010	-0.010	0.000	0.000	0.000
184	A	184	PRO	0	0.010	0.002	20.463	-0.009	-0.009	0.000	0.000	0.000
185	A	185	LEU	0	-0.044	-0.021	21.822	-0.009	-0.009	0.000	0.000	0.000
186	A	186	VAL	0	0.128	0.065	25.062	-0.005	-0.005	0.000	0.000	0.000
187	A	187	LEU	0	0.535	0.638	25.084	-0.006	-0.006	0.000	0.000	0.000
188	A	188	LYS	1	0.960	0.996	28.804	-0.010	-0.010	0.000	0.000	0.000
189	A	189	NME	0	0.016	0.007	30.644	0.000	0.000	0.000	0.000	0.000
190	A	201	NA+	1	-4.868	-4.079	28.786	0.000	0.000	0.000	0.000	0.000
191	A	301	HOH	0	-0.006	-0.007	28.000	0.000	0.000	0.000	0.000	0.000
192	A	302	HOH	0	-0.033	-0.020	43.644	0.000	0.000	0.000	0.000	0.000
193	A	303	HOH	0	-0.011	-0.004	45.578	-0.001	-0.001	0.000	0.000	0.000
194	A	304	HOH	0	-0.028	-0.026	37.755	0.000	0.000	0.000	0.000	0.000
195	A	305	HOH	0	-0.019	-0.021	39.175	0.000	0.000	0.000	0.000	0.000
196	A	306	HOH	0	-0.037	-0.021	24.760	0.002	0.002	0.000	0.000	0.000
197	A	307	HOH	0	0.054	0.036	14.908	0.001	0.001	0.000	0.000	0.000
198	A	308	HOH	0	0.003	-0.001	43.902	0.001	0.001	0.000	0.000	0.000
199	A	309	HOH	0	-0.007	-0.011	29.248	0.000	0.000	0.000	0.000	0.000
200	A	310	HOH	0	-0.037	-0.026	13.807	-0.016	-0.016	0.000	0.000	0.000
201	A	311	HOH	0	-0.019	-0.012	37.212	0.000	0.000	0.000	0.000	0.000
202	A	312	HOH	0	-0.012	-0.019	31.586	-0.002	-0.002	0.000	0.000	0.000
203	A	313	HOH	0	0.004	-0.002	32.470	0.002	0.002	0.000	0.000	0.000
204	A	314	HOH	0	-0.017	-0.010	25.317	-0.003	-0.003	0.000	0.000	0.000
205	A	315	HOH	0	0.005	0.006	15.031	-0.005	-0.005	0.000	0.000	0.000
206	A	316	HOH	0	-0.017	-0.028	31.460	0.001	0.001	0.000	0.000	0.000
207	A	317	HOH	0	-0.013	-0.018	44.185	0.000	0.000	0.000	0.000	0.000
208	A	318	HOH	0	-0.004	-0.007	42.439	-0.001	-0.001	0.000	0.000	0.000
209	A	320	HOH	0	-0.046	-0.059	39.498	0.000	0.000	0.000	0.000	0.000
210	A	321	HOH	0	-0.032	-0.023	19.292	-0.002	-0.002	0.000	0.000	0.000
211	A	322	HOH	0	0.036	0.023	32.695	-0.001	-0.001	0.000	0.000	0.000
212	A	323	HOH	0	-0.023	-0.021	44.175	0.000	0.000	0.000	0.000	0.000
213	A	324	HOH	0	-0.050	-0.045	27.423	-0.001	-0.001	0.000	0.000	0.000
214	A	325	HOH	0	0.011	-0.002	12.279	-0.022	-0.022	0.000	0.000	0.000
215	A	327	HOH	0	-0.009	-0.013	19.668	-0.011	-0.011	0.000	0.000	0.000
216	A	328	HOH	0	0.000	0.009	31.434	0.001	0.001	0.000	0.000	0.000
217	A	329	HOH	0	0.034	0.023	41.825	0.000	0.000	0.000	0.000	0.000
218	A	330	HOH	0	-0.064	-0.054	36.048	-0.001	-0.001	0.000	0.000	0.000
219	A	331	HOH	0	-0.026	-0.017	38.954	-0.001	-0.001	0.000	0.000	0.000
220	A	332	HOH	0	-0.018	-0.014	41.455	0.001	0.001	0.000	0.000	0.000
221	A	333	HOH	0	0.052	0.030	36.168	0.001	0.001	0.000	0.000	0.000
222	A	335	HOH	0	-0.055	-0.054	32.005	0.001	0.001	0.000	0.000	0.000
223	A	337	HOH	0	-0.043	-0.023	23.247	0.001	0.001	0.000	0.000	0.000
224	A	338	HOH	0	-0.039	-0.030	21.960	-0.004	-0.004	0.000	0.000	0.000
225	A	340	HOH	0	0.008	0.010	23.618	-0.001	-0.001	0.000	0.000	0.000
226	A	341	HOH	0	-0.033	-0.030	15.220	0.013	0.013	0.000	0.000	0.000
227	A	343	HOH	0	-0.057	-0.043	22.434	-0.005	-0.005	0.000	0.000	0.000
228	A	344	HOH	0	-0.001	-0.010	33.562	-0.002	-0.002	0.000	0.000	0.000
229	A	345	HOH	0	0.024	0.017	43.736	-0.001	-0.001	0.000	0.000	0.000
230	A	346	HOH	0	-0.023	-0.019	20.089	-0.003	-0.003	0.000	0.000	0.000
231	A	347	HOH	0	-0.027	-0.027	28.113	-0.001	-0.001	0.000	0.000	0.000
232	A	348	HOH	0	-0.029	-0.014	39.776	0.000	0.000	0.000	0.000	0.000
233	A	349	HOH	0	0.008	0.004	33.707	0.001	0.001	0.000	0.000	0.000
234	A	350	HOH	0	-0.021	-0.027	36.698	-0.002	-0.002	0.000	0.000	0.000
235	A	351	HOH	0	-0.026	-0.032	31.496	-0.001	-0.001	0.000	0.000	0.000
236	A	352	HOH	0	0.039	0.035	39.241	0.000	0.000	0.000	0.000	0.000
237	A	353	HOH	0	-0.032	-0.024	19.568	-0.001	-0.001	0.000	0.000	0.000
238	A	354	HOH	0	0.030	0.019	15.766	0.000	0.000	0.000	0.000	0.000
239	A	355	HOH	0	-0.039	-0.025	38.144	0.000	0.000	0.000	0.000	0.000
240	A	356	HOH	0	0.014	0.019	43.067	0.000	0.000	0.000	0.000	0.000
241	A	357	HOH	0	-0.020	-0.040	25.504	-0.002	-0.002	0.000	0.000	0.000
242	A	358	HOH	0	-0.018	-0.016	37.434	0.001	0.001	0.000	0.000	0.000
243	A	359	HOH	0	0.027	0.016	7.923	-0.055	-0.055	0.000	0.000	0.000
244	A	360	HOH	0	-0.007	-0.009	41.955	-0.001	-0.001	0.000	0.000	0.000
245	A	361	HOH	0	-0.027	-0.032	18.331	-0.007	-0.007	0.000	0.000	0.000
246	A	363	HOH	0	-0.054	-0.034	24.007	0.002	0.002	0.000	0.000	0.000
247	A	364	HOH	0	-0.008	-0.007	36.523	0.000	0.000	0.000	0.000	0.000
248	A	365	HOH	0	-0.044	-0.048	28.407	-0.001	-0.001	0.000	0.000	0.000
249	A	367	HOH	0	-0.039	-0.033	40.475	0.000	0.000	0.000	0.000	0.000
250	A	370	HOH	0	-0.026	-0.029	29.250	0.001	0.001	0.000	0.000	0.000
251	A	374	HOH	0	-0.004	0.002	37.105	0.001	0.001	0.000	0.000	0.000
252	A	375	HOH	0	0.001	-0.007	38.759	-0.002	-0.002	0.000	0.000	0.000
253	A	376	HOH	0	-0.041	-0.025	41.848	0.000	0.000	0.000	0.000	0.000
254	A	378	HOH	0	-0.044	-0.030	8.511	0.059	0.059	0.000	0.000	0.000
255	A	379	HOH	0	0.040	0.040	29.652	0.001	0.001	0.000	0.000	0.000
256	A	382	HOH	0	-0.037	-0.022	34.416	0.001	0.001	0.000	0.000	0.000
257	A	383	HOH	0	-0.029	-0.028	11.248	0.021	0.021	0.000	0.000	0.000
258	A	384	HOH	0	-0.021	-0.019	23.331	0.002	0.002	0.000	0.000	0.000
259	A	386	HOH	0	-0.018	-0.014	26.161	0.002	0.002	0.000	0.000	0.000
260	A	389	HOH	0	-0.057	-0.061	38.851	0.000	0.000	0.000	0.000	0.000
261	A	390	HOH	0	-0.001	-0.008	26.596	-0.001	-0.001	0.000	0.000	0.000
262	A	391	HOH	0	-0.026	-0.016	11.782	-0.016	-0.016	0.000	0.000	0.000
263	A	392	HOH	0	-0.047	-0.037	9.808	0.014	0.014	0.000	0.000	0.000
264	A	393	HOH	0	-0.048	-0.039	9.295	-0.017	-0.017	0.000	0.000	0.000
265	A	394	HOH	0	0.079	0.013	29.209	-0.001	-0.001	0.000	0.000	0.000
266	A	395	HOH	0	-0.027	-0.021	31.559	-0.003	-0.003	0.000	0.000	0.000
267	A	397	HOH	0	-0.032	-0.020	30.363	0.002	0.002	0.000	0.000	0.000
268	A	398	HOH	0	0.000	-0.008	25.710	0.003	0.003	0.000	0.000	0.000
269	A	399	HOH	0	0.016	0.006	30.355	-0.003	-0.003	0.000	0.000	0.000
270	A	402	HOH	0	-0.010	-0.014	40.739	0.000	0.000	0.000	0.000	0.000
271	A	408	HOH	0	0.015	0.014	34.029	-0.002	-0.002	0.000	0.000	0.000
272	A	409	HOH	0	-0.028	-0.033	45.293	-0.001	-0.001	0.000	0.000	0.000
273	A	414	HOH	0	-0.075	-0.053	22.458	0.008	0.008	0.000	0.000	0.000
274	A	415	HOH	0	-0.012	-0.013	36.028	0.001	0.001	0.000	0.000	0.000
275	A	416	HOH	0	-0.049	-0.027	42.647	0.000	0.000	0.000	0.000	0.000
276	A	418	HOH	0	-0.024	-0.020	20.455	0.000	0.000	0.000	0.000	0.000
277	A	423	HOH	0	0.022	0.020	22.684	-0.003	-0.003	0.000	0.000	0.000
278	A	428	HOH	0	-0.055	-0.038	46.422	-0.001	-0.001	0.000	0.000	0.000
279	A	430	HOH	0	-0.014	-0.023	30.493	0.001	0.001	0.000	0.000	0.000
280	A	435	HOH	0	-0.031	-0.018	39.795	0.001	0.001	0.000	0.000	0.000
281	A	436	HOH	0	-0.064	-0.065	42.745	0.000	0.000	0.000	0.000	0.000
282	A	439	HOH	0	-0.044	-0.041	35.609	-0.002	-0.002	0.000	0.000	0.000
283	A	441	HOH	0	-0.028	-0.027	37.359	-0.001	-0.001	0.000	0.000	0.000
284	A	442	HOH	0	0.040	0.046	27.787	-0.001	-0.001	0.000	0.000	0.000
285	A	444	HOH	0	0.024	0.049	40.391	0.000	0.000	0.000	0.000	0.000
286	A	445	HOH	0	0.021	-0.049	30.997	-0.001	-0.001	0.000	0.000	0.000
287	A	447	HOH	0	-0.031	-0.020	25.450	0.002	0.002	0.000	0.000	0.000
288	A	448	HOH	0	-0.041	-0.023	16.932	-0.015	-0.015	0.000	0.000	0.000
289	A	449	HOH	0	-0.038	-0.040	28.206	0.001	0.001	0.000	0.000	0.000
290	A	451	HOH	0	0.033	0.025	32.011	-0.001	-0.001	0.000	0.000	0.000
291	A	453	HOH	0	0.070	0.079	32.720	0.000	0.000	0.000	0.000	0.000
292	A	455	HOH	0	0.037	0.035	36.273	0.000	0.000	0.000	0.000	0.000
293	A	456	HOH	0	-0.017	-0.006	38.235	0.001	0.001	0.000	0.000	0.000
294	A	457	HOH	0	-0.056	-0.053	30.679	0.000	0.000	0.000	0.000	0.000
295	A	460	HOH	0	-0.134	-0.160	39.219	0.000	0.000	0.000	0.000	0.000
296	A	461	HOH	0	-0.039	-0.038	7.101	0.076	0.076	0.000	0.000	0.000
297	A	462	HOH	0	-0.022	-0.024	32.908	0.002	0.002	0.000	0.000	0.000
298	A	464	HOH	0	0.037	0.028	18.383	-0.007	-0.007	0.000	0.000	0.000
299	A	465	HOH	0	0.072	0.018	29.614	0.000	0.000	0.000	0.000	0.000
300	A	466	HOH	0	-0.025	-0.016	27.562	0.001	0.001	0.000	0.000	0.000
301	A	468	HOH	0	-0.024	-0.007	17.146	-0.003	-0.003	0.000	0.000	0.000
302	A	472	HOH	0	0.004	-0.023	40.902	-0.001	-0.001	0.000	0.000	0.000
303	A	475	HOH	0	-0.056	-0.053	33.445	0.000	0.000	0.000	0.000	0.000
304	A	476	HOH	0	0.034	0.024	18.272	0.004	0.004	0.000	0.000	0.000
305	A	477	HOH	0	-0.047	-0.043	28.274	-0.002	-0.002	0.000	0.000	0.000
306	A	479	HOH	0	0.045	0.031	36.237	-0.002	-0.002	0.000	0.000	0.000
307	A	480	HOH	0	-0.021	-0.020	18.147	-0.005	-0.005	0.000	0.000	0.000
308	A	483	HOH	0	-0.048	-0.045	28.993	0.000	0.000	0.000	0.000	0.000
309	A	485	HOH	0	0.084	0.092	37.592	0.000	0.000	0.000	0.000	0.000
310	A	487	HOH	0	0.081	0.070	40.805	-0.001	-0.001	0.000	0.000	0.000
311	A	490	HOH	0	-0.095	-0.107	28.929	0.002	0.002	0.000	0.000	0.000
312	A	495	HOH	0	0.013	0.049	29.739	0.001	0.001	0.000	0.000	0.000
313	A	497	HOH	0	-0.048	-0.033	17.360	0.006	0.006	0.000	0.000	0.000
314	A	499	HOH	0	0.061	0.047	37.790	0.000	0.000	0.000	0.000	0.000
315	A	501	HOH	0	-0.009	-0.014	38.096	-0.001	-0.001	0.000	0.000	0.000
316	A	504	HOH	0	-0.045	-0.040	22.949	0.001	0.001	0.000	0.000	0.000
317	A	505	HOH	0	-0.069	-0.072	15.237	-0.008	-0.008	0.000	0.000	0.000
318	A	506	HOH	0	-0.015	-0.021	15.423	0.003	0.003	0.000	0.000	0.000
319	A	509	HOH	0	-0.056	-0.039	18.543	-0.006	-0.006	0.000	0.000	0.000
320	A	510	HOH	0	0.003	0.015	38.051	0.001	0.001	0.000	0.000	0.000
321	A	511	HOH	0	0.021	0.018	8.882	-0.058	-0.058	0.000	0.000	0.000
322	A	512	HOH	0	-0.029	-0.055	36.989	0.000	0.000	0.000	0.000	0.000
323	A	516	HOH	0	-0.048	-0.042	38.249	0.000	0.000	0.000	0.000	0.000
324	A	530	HOH	0	-0.023	-0.015	26.967	0.000	0.000	0.000	0.000	0.000
325	A	531	HOH	0	-0.022	-0.053	5.242	0.100	0.100	0.000	0.000	0.000

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