FMO DATABASE

FMODB ID: XQN1Y

Calculation Name: 1S8N-A-Xray28

Preferred Name:

Target Type:

Ligand Name: azide ion

ligand 3-letter code: AZI

PDB ID: 1S8N

Chain ID: A

ChEMBL ID:

UniProt ID: P9WGM3

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	313
LigandCharge	AZI=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2468415.286641
FMO2-HF: Nuclear repulsion	2384271.440102
FMO2-HF: Total energy	-84143.846539
FMO2-MP2: Total energy	-84384.316506

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:10:ACE)

Summations of interaction energy for fragment #1(A:10: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.
2.223	3.053	-0.012	-0.352	-0.468	0

Interaction energy analysis for fragmet #1(A:10:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.004

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	12	VAL	0	-0.030	0.001	3.836	0.715	1.522	-0.011	-0.348	-0.449
4	A	13	PRO	0	0.003	-0.011	5.684	0.043	0.043	0.000	0.000	0.000
5	A	14	ARG	1	0.993	1.013	7.285	-0.073	-0.073	0.000	0.000	0.000
6	A	15	ARG	1	0.851	0.914	8.051	-0.625	-0.625	0.000	0.000	0.000
7	A	16	VAL	0	0.004	-0.003	10.418	0.005	0.005	0.000	0.000	0.000
8	A	17	LEU	0	-0.030	0.005	13.557	0.011	0.011	0.000	0.000	0.000
9	A	18	ILE	0	-0.001	-0.003	16.645	-0.021	-0.021	0.000	0.000	0.000
10	A	19	ALA	0	0.003	-0.002	19.809	0.011	0.011	0.000	0.000	0.000
11	A	20	GLH	0	-0.008	-0.050	22.949	-0.010	-0.010	0.000	0.000	0.000
12	A	21	ASP	-1	-0.849	-0.884	26.191	0.019	0.019	0.000	0.000	0.000
13	A	22	GLU	-1	-0.864	-0.907	29.709	0.007	0.007	0.000	0.000	0.000
14	A	23	ALA	0	0.009	-0.008	29.276	0.000	0.000	0.000	0.000	0.000
15	A	24	LEU	0	0.080	0.031	29.135	0.001	0.001	0.000	0.000	0.000
16	A	25	ILE	0	0.024	0.011	26.284	-0.003	-0.003	0.000	0.000	0.000
17	A	26	ARG	1	0.846	0.931	24.444	-0.033	-0.033	0.000	0.000	0.000
18	A	27	MET	0	-0.073	-0.016	24.278	0.002	0.002	0.000	0.000	0.000
19	A	28	ASP	-1	-0.767	-0.861	25.049	-0.014	-0.014	0.000	0.000	0.000
20	A	29	LEU	0	-0.032	-0.016	20.073	-0.008	-0.008	0.000	0.000	0.000
21	A	30	ALA	0	0.002	-0.018	20.274	-0.006	-0.006	0.000	0.000	0.000
22	A	31	GLU	-1	-0.824	-0.891	20.250	-0.015	-0.015	0.000	0.000	0.000
23	A	32	MET	0	-0.024	0.004	20.871	-0.010	-0.010	0.000	0.000	0.000
24	A	33	LEU	0	-0.045	-0.018	15.633	-0.014	-0.014	0.000	0.000	0.000
25	A	34	ARG	1	0.804	0.888	16.515	-0.029	-0.029	0.000	0.000	0.000
26	A	35	GLU	-1	-0.861	-0.897	17.712	-0.055	-0.055	0.000	0.000	0.000
27	A	36	GLU	-1	-0.925	-0.949	16.320	-0.139	-0.139	0.000	0.000	0.000
28	A	37	GLY	0	-0.035	0.012	13.853	-0.045	-0.045	0.000	0.000	0.000
29	A	38	TYR	0	-0.059	-0.039	11.459	-0.007	-0.007	0.000	0.000	0.000
30	A	39	GLU	-1	-0.952	-0.980	11.749	0.275	0.275	0.000	0.000	0.000
31	A	40	ILE	0	-0.030	-0.029	13.518	0.019	0.019	0.000	0.000	0.000
32	A	41	VAL	0	-0.034	-0.017	12.655	0.016	0.016	0.000	0.000	0.000
33	A	42	GLY	0	-0.018	-0.018	15.811	0.010	0.010	0.000	0.000	0.000
34	A	43	GLU	-1	-0.834	-0.934	18.947	0.035	0.035	0.000	0.000	0.000
35	A	44	ALA	0	0.005	0.022	22.022	0.001	0.001	0.000	0.000	0.000
36	A	45	GLY	0	0.042	0.004	24.050	-0.009	-0.009	0.000	0.000	0.000
37	A	46	ASP	-1	-0.849	-0.967	26.820	0.050	0.050	0.000	0.000	0.000
38	A	47	GLY	0	0.060	0.019	25.568	0.006	0.006	0.000	0.000	0.000
39	A	48	GLN	0	-0.081	-0.046	25.030	-0.002	-0.002	0.000	0.000	0.000
40	A	49	GLU	-1	-0.850	-0.927	24.063	0.089	0.089	0.000	0.000	0.000
41	A	50	ALA	0	-0.028	-0.012	21.543	0.013	0.013	0.000	0.000	0.000
42	A	51	VAL	0	-0.016	-0.014	20.274	0.013	0.013	0.000	0.000	0.000
43	A	52	GLU	-1	-0.795	-0.884	20.386	0.105	0.105	0.000	0.000	0.000
44	A	53	LEU	0	0.027	0.013	19.133	0.024	0.024	0.000	0.000	0.000
45	A	54	ALA	0	-0.024	-0.010	16.177	0.033	0.033	0.000	0.000	0.000
46	A	55	GLU	-1	-0.945	-0.987	15.509	0.170	0.170	0.000	0.000	0.000
47	A	56	LEU	0	-0.041	0.000	16.968	0.031	0.031	0.000	0.000	0.000
48	A	57	HIS	0	0.033	0.005	14.662	0.055	0.055	0.000	0.000	0.000
49	A	58	LYS	1	0.809	0.935	11.226	-0.227	-0.227	0.000	0.000	0.000
50	A	59	PRO	0	-0.001	0.018	10.430	0.110	0.110	0.000	0.000	0.000
51	A	60	ASP	-1	-0.755	-0.872	6.637	0.870	0.870	0.000	0.000	0.000
52	A	61	LEU	0	-0.031	-0.021	8.894	-0.134	-0.134	0.000	0.000	0.000
53	A	62	VAL	0	0.023	0.022	12.157	0.033	0.033	0.000	0.000	0.000
54	A	63	ILE	0	-0.001	0.009	15.841	-0.027	-0.027	0.000	0.000	0.000
55	A	64	MET	0	0.012	0.012	18.824	0.012	0.012	0.000	0.000	0.000
56	A	65	ASP	-1	-0.684	-0.788	22.138	-0.013	-0.013	0.000	0.000	0.000
57	A	66	VAL	0	-0.007	-0.011	25.794	0.005	0.005	0.000	0.000	0.000
58	A	67	LYS	1	0.791	0.911	27.564	-0.001	-0.001	0.000	0.000	0.000
59	A	68	MET	0	-0.017	0.039	26.134	-0.001	-0.001	0.000	0.000	0.000
60	A	69	PRO	0	0.083	0.056	29.631	-0.001	-0.001	0.000	0.000	0.000
61	A	70	ARG	1	0.895	0.966	30.388	-0.041	-0.041	0.000	0.000	0.000
62	A	71	ARG	1	0.825	0.888	26.073	-0.054	-0.054	0.000	0.000	0.000
63	A	72	ASP	-1	-0.729	-0.882	28.577	0.014	0.014	0.000	0.000	0.000
64	A	73	GLY	0	0.024	0.015	25.734	0.004	0.004	0.000	0.000	0.000
65	A	74	ILE	0	0.022	0.007	24.739	0.002	0.002	0.000	0.000	0.000
66	A	75	ASP	-1	-0.877	-0.905	25.575	0.035	0.035	0.000	0.000	0.000
67	A	76	ALA	0	0.042	0.020	23.592	0.004	0.004	0.000	0.000	0.000
68	A	77	ALA	0	0.021	-0.013	21.140	0.008	0.008	0.000	0.000	0.000
69	A	78	SER	0	-0.065	-0.046	20.853	0.000	0.000	0.000	0.000	0.000
70	A	79	GLU	-1	-0.866	-0.928	22.110	0.071	0.071	0.000	0.000	0.000
71	A	80	ILE	0	0.042	0.018	16.634	0.010	0.010	0.000	0.000	0.000
72	A	81	ALA	0	-0.032	0.020	17.395	0.013	0.013	0.000	0.000	0.000
73	A	82	SER	0	-0.039	-0.023	17.895	0.002	0.002	0.000	0.000	0.000
74	A	83	LYS	1	0.953	0.975	17.258	-0.097	-0.097	0.000	0.000	0.000
75	A	84	ARG	1	0.820	0.928	13.779	-0.009	-0.009	0.000	0.000	0.000
76	A	85	ILE	0	0.014	0.026	12.322	0.030	0.030	0.000	0.000	0.000
77	A	86	ALA	0	0.025	0.019	10.628	0.058	0.058	0.000	0.000	0.000
78	A	87	PRO	0	-0.021	0.002	10.328	-0.022	-0.022	0.000	0.000	0.000
79	A	88	ILE	0	0.019	0.004	13.292	0.025	0.025	0.000	0.000	0.000
80	A	89	VAL	0	-0.027	-0.008	16.687	-0.019	-0.019	0.000	0.000	0.000
81	A	90	VAL	0	0.002	-0.006	19.054	0.014	0.014	0.000	0.000	0.000
82	A	91	LEU	0	0.008	0.002	22.575	-0.010	-0.010	0.000	0.000	0.000
83	A	92	THR	0	0.021	-0.014	25.156	0.009	0.009	0.000	0.000	0.000
84	A	93	ALA	0	0.024	0.030	28.631	-0.004	-0.004	0.000	0.000	0.000
85	A	94	PHE	0	0.080	0.027	31.718	0.000	0.000	0.000	0.000	0.000
86	A	95	SER	0	-0.053	-0.031	32.847	-0.001	-0.001	0.000	0.000	0.000
87	A	96	GLN	0	0.024	0.008	32.114	0.003	0.003	0.000	0.000	0.000
88	A	97	ARG	1	0.956	0.990	29.607	0.035	0.035	0.000	0.000	0.000
89	A	98	ASP	-1	-0.813	-0.922	29.611	-0.028	-0.028	0.000	0.000	0.000
90	A	99	LEU	0	-0.065	-0.031	30.440	0.001	0.001	0.000	0.000	0.000
91	A	100	VAL	0	0.050	0.017	24.518	0.003	0.003	0.000	0.000	0.000
92	A	101	GLU	-1	-0.918	-0.960	26.576	-0.048	-0.048	0.000	0.000	0.000
93	A	102	ARG	1	0.846	0.937	28.542	0.011	0.011	0.000	0.000	0.000
94	A	103	ALA	0	0.041	0.017	26.468	0.004	0.004	0.000	0.000	0.000
95	A	104	ARG	1	0.866	0.947	21.386	0.065	0.065	0.000	0.000	0.000
96	A	105	ASP	-1	-0.980	-0.946	24.158	-0.017	-0.017	0.000	0.000	0.000
97	A	106	ALA	0	-0.013	-0.026	24.077	0.003	0.003	0.000	0.000	0.000
98	A	107	GLY	0	-0.045	-0.022	20.467	0.009	0.009	0.000	0.000	0.000
99	A	108	ALA	0	-0.030	-0.009	16.881	-0.007	-0.007	0.000	0.000	0.000
100	A	109	MET	0	0.035	0.033	17.599	0.003	0.003	0.000	0.000	0.000
101	A	110	ALA	0	0.011	-0.002	19.370	-0.011	-0.011	0.000	0.000	0.000
102	A	111	TYR	0	-0.012	0.011	20.831	0.007	0.007	0.000	0.000	0.000
103	A	112	LEU	0	0.027	0.029	21.812	-0.012	-0.012	0.000	0.000	0.000
104	A	113	VAL	0	-0.015	-0.008	24.417	0.009	0.009	0.000	0.000	0.000
105	A	114	LYS	1	0.858	0.959	27.723	0.006	0.006	0.000	0.000	0.000
106	A	115	PRO	0	0.023	-0.005	29.473	0.002	0.002	0.000	0.000	0.000
107	A	116	PHE	0	0.019	0.003	23.513	-0.003	-0.003	0.000	0.000	0.000
108	A	117	SER	0	0.024	0.026	26.287	0.003	0.003	0.000	0.000	0.000
109	A	118	ILE	0	0.126	0.069	21.104	-0.003	-0.003	0.000	0.000	0.000
110	A	119	SER	0	-0.012	0.010	21.917	-0.012	-0.012	0.000	0.000	0.000
111	A	120	ASP	-1	-0.789	-0.878	23.824	-0.076	-0.076	0.000	0.000	0.000
112	A	121	LEU	0	0.015	-0.004	18.830	-0.006	-0.006	0.000	0.000	0.000
113	A	122	ILE	0	0.053	0.040	16.674	-0.008	-0.008	0.000	0.000	0.000
114	A	123	PRO	0	0.065	0.037	17.667	-0.028	-0.028	0.000	0.000	0.000
115	A	124	ALA	0	0.020	0.016	19.126	-0.009	-0.009	0.000	0.000	0.000
116	A	125	ILE	0	0.026	0.017	13.614	0.002	0.002	0.000	0.000	0.000
117	A	126	GLU	-1	-0.880	-0.901	14.439	-0.292	-0.292	0.000	0.000	0.000
118	A	127	LEU	0	-0.016	-0.007	15.243	-0.025	-0.025	0.000	0.000	0.000
119	A	128	ALA	0	-0.002	0.000	15.516	0.000	0.000	0.000	0.000	0.000
120	A	129	VAL	0	0.055	0.022	10.054	0.011	0.011	0.000	0.000	0.000
121	A	130	SER	0	-0.021	0.001	12.246	-0.032	-0.032	0.000	0.000	0.000
122	A	131	ARG	1	0.745	0.852	14.428	0.109	0.109	0.000	0.000	0.000
123	A	132	PHE	0	0.055	0.029	8.638	0.004	0.004	0.000	0.000	0.000
124	A	133	ARG	1	0.938	0.988	8.705	0.795	0.795	0.000	0.000	0.000
125	A	134	GLH	0	-0.030	-0.040	11.940	0.010	0.010	0.000	0.000	0.000
126	A	135	ILE	0	-0.040	-0.013	15.211	0.018	0.018	0.000	0.000	0.000
127	A	136	THR	0	0.064	0.021	10.154	0.002	0.002	0.000	0.000	0.000
128	A	137	ALA	0	0.021	0.007	13.264	0.020	0.020	0.000	0.000	0.000
129	A	138	LEU	0	-0.025	-0.022	14.331	0.019	0.019	0.000	0.000	0.000
130	A	139	GLU	-1	-0.873	-0.933	15.403	0.030	0.030	0.000	0.000	0.000
131	A	140	GLY	0	-0.025	0.012	15.141	0.016	0.016	0.000	0.000	0.000
132	A	141	GLU	-1	-0.757	-0.828	16.125	-0.116	-0.116	0.000	0.000	0.000
133	A	142	VAL	0	-0.062	-0.012	18.574	0.002	0.002	0.000	0.000	0.000
134	A	143	ALA	0	0.023	0.020	21.527	0.010	0.010	0.000	0.000	0.000
135	A	144	THR	0	-0.029	-0.038	23.649	0.009	0.009	0.000	0.000	0.000
136	A	145	LEU	0	0.077	0.026	23.982	-0.006	-0.006	0.000	0.000	0.000
137	A	146	SER	0	0.034	0.008	25.552	-0.004	-0.004	0.000	0.000	0.000
138	A	147	GLU	-1	-0.728	-0.809	26.250	-0.022	-0.022	0.000	0.000	0.000
139	A	148	ARG	1	0.871	0.953	19.805	-0.010	-0.010	0.000	0.000	0.000
140	A	149	LEU	0	-0.011	-0.001	24.009	-0.009	-0.009	0.000	0.000	0.000
141	A	150	GLU	-1	-0.729	-0.851	26.016	-0.035	-0.035	0.000	0.000	0.000
142	A	151	THR	0	0.009	0.009	22.871	-0.006	-0.006	0.000	0.000	0.000
143	A	152	ARG	1	0.916	0.962	20.402	0.054	0.054	0.000	0.000	0.000
144	A	153	LYS	1	0.879	0.950	23.565	0.020	0.020	0.000	0.000	0.000
145	A	154	LEU	0	0.044	0.028	26.607	-0.004	-0.004	0.000	0.000	0.000
146	A	155	VAL	0	0.034	0.006	20.548	-0.006	-0.006	0.000	0.000	0.000
147	A	156	GLU	-1	-0.781	-0.848	22.048	-0.105	-0.105	0.000	0.000	0.000
148	A	157	ARG	1	0.897	0.939	25.024	0.048	0.048	0.000	0.000	0.000
149	A	158	ALA	0	0.034	0.018	25.388	-0.001	-0.001	0.000	0.000	0.000
150	A	159	LYS	1	0.729	0.843	19.805	0.125	0.125	0.000	0.000	0.000
151	A	160	GLY	0	0.088	0.053	24.739	-0.002	-0.002	0.000	0.000	0.000
152	A	161	LEU	0	-0.049	-0.023	27.845	0.002	0.002	0.000	0.000	0.000
153	A	162	LEU	0	0.000	-0.003	24.111	0.001	0.001	0.000	0.000	0.000
154	A	163	GLN	0	0.040	0.012	24.794	-0.004	-0.004	0.000	0.000	0.000
155	A	164	THR	0	-0.051	-0.029	27.508	0.004	0.004	0.000	0.000	0.000
156	A	165	LYS	1	0.868	0.944	31.038	0.067	0.067	0.000	0.000	0.000
157	A	166	HIS	0	-0.040	-0.026	28.342	0.001	0.001	0.000	0.000	0.000
158	A	167	GLY	0	0.005	0.030	29.223	-0.005	-0.005	0.000	0.000	0.000
159	A	168	MET	0	-0.035	0.002	23.877	-0.008	-0.008	0.000	0.000	0.000
160	A	169	THR	0	0.078	0.024	21.053	0.010	0.010	0.000	0.000	0.000
161	A	170	GLU	-1	-0.714	-0.827	20.689	-0.119	-0.119	0.000	0.000	0.000
162	A	171	PRO	0	0.004	-0.009	16.712	-0.007	-0.007	0.000	0.000	0.000
163	A	172	ASP	-1	-0.725	-0.823	17.893	-0.273	-0.273	0.000	0.000	0.000
164	A	173	ALA	0	0.018	0.023	19.880	-0.004	-0.004	0.000	0.000	0.000
165	A	174	PHE	0	-0.026	-0.015	14.333	0.009	0.009	0.000	0.000	0.000
166	A	175	LYS	1	0.926	0.976	12.971	0.455	0.455	0.000	0.000	0.000
167	A	176	TRP	0	0.002	0.007	17.091	-0.007	-0.007	0.000	0.000	0.000
168	A	177	ILE	0	0.006	-0.001	20.193	0.006	0.006	0.000	0.000	0.000
169	A	178	GLN	0	0.024	0.007	12.600	-0.037	-0.037	0.000	0.000	0.000
170	A	179	ARG	1	0.959	0.969	16.013	0.304	0.304	0.000	0.000	0.000
171	A	180	ALA	0	0.001	0.012	17.932	0.014	0.014	0.000	0.000	0.000
172	A	181	ALA	0	-0.007	-0.008	19.316	0.014	0.014	0.000	0.000	0.000
173	A	182	MET	0	0.107	0.153	12.921	-0.002	-0.002	0.000	0.000	0.000
174	A	183	ASP	-1	-0.846	-0.896	18.577	-0.157	-0.157	0.000	0.000	0.000
175	A	184	ARG	1	0.902	0.967	20.891	0.127	0.127	0.000	0.000	0.000
176	A	185	ARG	1	0.877	0.962	19.902	0.160	0.160	0.000	0.000	0.000
177	A	186	THR	0	-0.023	-0.018	22.081	0.020	0.020	0.000	0.000	0.000
178	A	187	THR	0	0.026	0.039	21.261	-0.002	-0.002	0.000	0.000	0.000
179	A	188	MET	0	0.046	-0.007	17.263	-0.008	-0.008	0.000	0.000	0.000
180	A	189	LYS	1	0.886	0.949	21.483	0.049	0.049	0.000	0.000	0.000
181	A	190	ARG	1	0.923	0.957	24.708	0.063	0.063	0.000	0.000	0.000
182	A	191	VAL	0	-0.021	0.010	22.939	0.003	0.003	0.000	0.000	0.000
183	A	192	ALA	0	0.026	-0.002	24.455	0.001	0.001	0.000	0.000	0.000
184	A	193	GLU	-1	-0.877	-0.939	26.152	-0.048	-0.048	0.000	0.000	0.000
185	A	194	VAL	0	0.018	0.019	29.010	0.001	0.001	0.000	0.000	0.000
186	A	195	VAL	0	-0.058	-0.026	26.273	0.001	0.001	0.000	0.000	0.000
187	A	196	LEU	0	-0.014	-0.020	29.211	0.004	0.004	0.000	0.000	0.000
188	A	197	GLU	-1	-0.934	-0.947	31.846	-0.053	-0.053	0.000	0.000	0.000
189	A	198	THR	0	-0.043	-0.001	32.426	0.002	0.002	0.000	0.000	0.000
190	A	199	LEU	0	-0.033	-0.012	30.118	0.002	0.002	0.000	0.000	0.000
191	A	200	GLY	0	-0.008	-0.005	34.045	0.001	0.001	0.000	0.000	0.000
192	A	201	NME	0	-0.021	-0.002	35.108	0.002	0.002	0.000	0.000	0.000
193	A	401	AZI	-1	-0.807	-0.874	18.474	-0.156	-0.156	0.000	0.000	0.000
194	A	402	HOH	0	-0.009	-0.009	21.647	0.002	0.002	0.000	0.000	0.000
195	A	403	HOH	0	0.059	0.036	17.546	0.004	0.004	0.000	0.000	0.000
196	A	404	HOH	0	-0.005	-0.008	23.000	0.005	0.005	0.000	0.000	0.000
197	A	405	HOH	0	-0.029	-0.037	26.861	-0.001	-0.001	0.000	0.000	0.000
198	A	406	HOH	0	0.000	-0.003	26.435	0.000	0.000	0.000	0.000	0.000
199	A	407	HOH	0	-0.015	-0.031	15.350	-0.021	-0.021	0.000	0.000	0.000
200	A	408	HOH	0	-0.024	-0.019	19.569	0.003	0.003	0.000	0.000	0.000
201	A	409	HOH	0	-0.030	-0.022	19.808	0.003	0.003	0.000	0.000	0.000
202	A	410	HOH	0	-0.001	0.003	24.800	-0.001	-0.001	0.000	0.000	0.000
203	A	411	HOH	0	0.024	0.015	24.466	0.001	0.001	0.000	0.000	0.000
204	A	412	HOH	0	-0.031	-0.022	29.987	0.003	0.003	0.000	0.000	0.000
205	A	413	HOH	0	-0.030	-0.024	15.374	0.006	0.006	0.000	0.000	0.000
206	A	414	HOH	0	-0.039	-0.028	29.464	0.000	0.000	0.000	0.000	0.000
207	A	415	HOH	0	-0.021	-0.022	21.124	0.001	0.001	0.000	0.000	0.000
208	A	416	HOH	0	-0.035	-0.026	23.406	-0.001	-0.001	0.000	0.000	0.000
209	A	417	HOH	0	0.056	0.033	23.660	-0.001	-0.001	0.000	0.000	0.000
210	A	418	HOH	0	-0.026	-0.023	29.284	-0.001	-0.001	0.000	0.000	0.000
211	A	419	HOH	0	0.017	0.005	23.513	-0.003	-0.003	0.000	0.000	0.000
212	A	420	HOH	0	-0.019	-0.011	17.695	-0.018	-0.018	0.000	0.000	0.000
213	A	421	HOH	0	-0.051	-0.035	24.640	0.003	0.003	0.000	0.000	0.000
214	A	422	HOH	0	0.013	0.000	27.161	-0.002	-0.002	0.000	0.000	0.000
215	A	423	HOH	0	0.004	-0.005	30.218	-0.002	-0.002	0.000	0.000	0.000
216	A	425	HOH	0	-0.045	-0.029	21.862	-0.004	-0.004	0.000	0.000	0.000
217	A	426	HOH	0	-0.065	-0.050	7.452	-0.054	-0.054	0.000	0.000	0.000
218	A	427	HOH	0	0.009	0.010	19.616	0.002	0.002	0.000	0.000	0.000
219	A	428	HOH	0	-0.030	-0.021	27.841	-0.002	-0.002	0.000	0.000	0.000
220	A	429	HOH	0	0.004	-0.002	23.487	-0.004	-0.004	0.000	0.000	0.000
221	A	430	HOH	0	-0.053	-0.028	30.339	0.000	0.000	0.000	0.000	0.000
222	A	431	HOH	0	-0.039	-0.021	22.928	0.000	0.000	0.000	0.000	0.000
223	A	434	HOH	0	-0.050	-0.035	32.296	-0.001	-0.001	0.000	0.000	0.000
224	A	435	HOH	0	-0.034	-0.023	19.414	0.002	0.002	0.000	0.000	0.000
225	A	436	HOH	0	-0.004	-0.007	7.659	-0.060	-0.060	0.000	0.000	0.000
226	A	437	HOH	0	-0.040	-0.022	16.504	0.003	0.003	0.000	0.000	0.000
227	A	438	HOH	0	-0.021	-0.017	33.316	0.000	0.000	0.000	0.000	0.000
228	A	439	HOH	0	-0.014	-0.004	17.779	0.008	0.008	0.000	0.000	0.000
229	A	444	HOH	0	-0.015	-0.012	25.206	0.000	0.000	0.000	0.000	0.000
230	A	445	HOH	0	-0.006	-0.002	15.052	0.002	0.002	0.000	0.000	0.000
231	A	446	HOH	0	-0.030	-0.019	25.928	-0.002	-0.002	0.000	0.000	0.000
232	A	447	HOH	0	-0.044	-0.050	16.728	-0.012	-0.012	0.000	0.000	0.000
233	A	448	HOH	0	-0.035	-0.022	13.538	-0.023	-0.023	0.000	0.000	0.000
234	A	449	HOH	0	-0.067	-0.056	25.602	0.003	0.003	0.000	0.000	0.000
235	A	454	HOH	0	-0.033	-0.028	11.151	-0.009	-0.009	0.000	0.000	0.000
236	A	456	HOH	0	-0.031	-0.019	34.543	-0.001	-0.001	0.000	0.000	0.000
237	A	457	HOH	0	-0.032	-0.020	21.294	0.001	0.001	0.000	0.000	0.000
238	A	458	HOH	0	0.004	-0.008	32.856	0.001	0.001	0.000	0.000	0.000
239	A	465	HOH	0	-0.030	-0.017	25.587	0.003	0.003	0.000	0.000	0.000
240	A	467	HOH	0	-0.021	-0.024	28.404	0.000	0.000	0.000	0.000	0.000
241	A	470	HOH	0	-0.013	-0.011	30.292	-0.002	-0.002	0.000	0.000	0.000
242	A	471	HOH	0	0.024	0.016	35.509	0.000	0.000	0.000	0.000	0.000
243	A	473	HOH	0	0.008	0.001	29.991	-0.003	-0.003	0.000	0.000	0.000
244	A	476	HOH	0	0.008	0.009	17.182	-0.003	-0.003	0.000	0.000	0.000
245	A	477	HOH	0	-0.024	-0.024	20.486	-0.003	-0.003	0.000	0.000	0.000
246	A	478	HOH	0	-0.031	-0.031	15.406	-0.003	-0.003	0.000	0.000	0.000
247	A	479	HOH	0	-0.034	-0.014	25.142	-0.001	-0.001	0.000	0.000	0.000
248	A	480	HOH	0	-0.004	-0.016	25.374	0.002	0.002	0.000	0.000	0.000
249	A	483	HOH	0	-0.043	-0.032	23.905	0.000	0.000	0.000	0.000	0.000
250	A	484	HOH	0	-0.043	-0.021	26.990	0.000	0.000	0.000	0.000	0.000
251	A	486	HOH	0	-0.011	-0.014	24.991	0.003	0.003	0.000	0.000	0.000
252	A	487	HOH	0	-0.056	-0.084	29.173	0.000	0.000	0.000	0.000	0.000
253	A	490	HOH	0	-0.013	-0.003	32.351	-0.001	-0.001	0.000	0.000	0.000
254	A	492	HOH	0	-0.023	-0.034	15.236	0.007	0.007	0.000	0.000	0.000
255	A	493	HOH	0	-0.017	-0.011	30.292	-0.002	-0.002	0.000	0.000	0.000
256	A	496	HOH	0	-0.029	-0.013	27.777	0.000	0.000	0.000	0.000	0.000
257	A	498	HOH	0	-0.040	-0.024	34.654	0.001	0.001	0.000	0.000	0.000
258	A	499	HOH	0	0.054	0.039	19.802	-0.003	-0.003	0.000	0.000	0.000
259	A	502	HOH	0	-0.027	-0.015	12.918	0.013	0.013	0.000	0.000	0.000
260	A	505	HOH	0	-0.022	-0.021	24.482	0.004	0.004	0.000	0.000	0.000
261	A	506	HOH	0	-0.031	-0.030	11.226	0.054	0.054	0.000	0.000	0.000
262	A	507	HOH	0	-0.048	-0.042	22.599	0.004	0.004	0.000	0.000	0.000
263	A	509	HOH	0	-0.026	-0.023	31.121	0.002	0.002	0.000	0.000	0.000
264	A	512	HOH	0	-0.034	-0.027	29.446	0.000	0.000	0.000	0.000	0.000
265	A	516	HOH	0	-0.006	0.004	27.916	-0.002	-0.002	0.000	0.000	0.000
266	A	517	HOH	0	-0.044	-0.038	15.168	-0.015	-0.015	0.000	0.000	0.000
267	A	520	HOH	0	-0.022	-0.015	13.730	-0.031	-0.031	0.000	0.000	0.000
268	A	522	HOH	0	0.025	0.026	33.305	0.000	0.000	0.000	0.000	0.000
269	A	523	HOH	0	0.021	0.011	10.833	-0.035	-0.035	0.000	0.000	0.000
270	A	524	HOH	0	-0.014	-0.014	24.438	-0.002	-0.002	0.000	0.000	0.000
271	A	525	HOH	0	-0.015	-0.013	27.270	0.002	0.002	0.000	0.000	0.000
272	A	526	HOH	0	-0.007	-0.011	17.412	-0.008	-0.008	0.000	0.000	0.000
273	A	527	HOH	0	-0.027	-0.013	27.396	-0.002	-0.002	0.000	0.000	0.000
274	A	529	HOH	0	-0.052	-0.027	30.659	-0.001	-0.001	0.000	0.000	0.000
275	A	530	HOH	0	-0.035	-0.018	35.644	0.001	0.001	0.000	0.000	0.000
276	A	531	HOH	0	0.033	0.023	13.872	0.023	0.023	0.000	0.000	0.000
277	A	533	HOH	0	-0.052	-0.046	17.597	-0.004	-0.004	0.000	0.000	0.000
278	A	534	HOH	0	-0.031	-0.017	34.861	0.001	0.001	0.000	0.000	0.000
279	A	535	HOH	0	0.003	0.005	19.944	-0.006	-0.006	0.000	0.000	0.000
280	A	536	HOH	0	-0.027	-0.029	18.693	-0.008	-0.008	0.000	0.000	0.000
281	A	537	HOH	0	-0.077	-0.066	15.655	0.000	0.000	0.000	0.000	0.000
282	A	538	HOH	0	-0.016	-0.011	27.204	0.000	0.000	0.000	0.000	0.000
283	A	541	HOH	0	-0.036	-0.032	35.634	0.001	0.001	0.000	0.000	0.000
284	A	542	HOH	0	-0.034	-0.027	27.257	0.002	0.002	0.000	0.000	0.000
285	A	546	HOH	0	-0.045	-0.041	15.705	-0.004	-0.004	0.000	0.000	0.000
286	A	548	HOH	0	0.008	0.015	7.687	-0.052	-0.052	0.000	0.000	0.000
287	A	549	HOH	0	-0.062	-0.069	19.204	0.009	0.009	0.000	0.000	0.000
288	A	551	HOH	0	-0.018	-0.015	29.680	-0.001	-0.001	0.000	0.000	0.000
289	A	553	HOH	0	-0.044	-0.038	27.381	-0.002	-0.002	0.000	0.000	0.000
290	A	555	HOH	0	-0.035	-0.027	30.179	0.001	0.001	0.000	0.000	0.000
291	A	557	HOH	0	-0.032	-0.036	32.403	0.001	0.001	0.000	0.000	0.000
292	A	559	HOH	0	0.016	0.020	34.845	0.001	0.001	0.000	0.000	0.000
293	A	561	HOH	0	-0.094	-0.149	14.929	-0.020	-0.020	0.000	0.000	0.000
294	A	562	HOH	0	-0.033	-0.022	12.191	-0.009	-0.009	0.000	0.000	0.000
295	A	564	HOH	0	-0.016	0.002	23.248	-0.001	-0.001	0.000	0.000	0.000
296	A	565	HOH	0	-0.026	-0.025	16.580	-0.017	-0.017	0.000	0.000	0.000
297	A	566	HOH	0	-0.022	-0.037	15.602	-0.014	-0.014	0.000	0.000	0.000
298	A	569	HOH	0	-0.032	-0.029	31.932	-0.002	-0.002	0.000	0.000	0.000
299	A	570	HOH	0	-0.047	-0.027	4.717	0.254	0.277	-0.001	-0.004	-0.019
300	A	571	HOH	0	-0.040	-0.028	24.132	0.004	0.004	0.000	0.000	0.000
301	A	572	HOH	0	-0.067	-0.051	27.231	0.000	0.000	0.000	0.000	0.000
302	A	573	HOH	0	-0.001	0.004	25.436	-0.003	-0.003	0.000	0.000	0.000
303	A	576	HOH	0	0.055	0.038	27.831	0.001	0.001	0.000	0.000	0.000
304	A	579	HOH	0	-0.052	-0.046	10.131	-0.021	-0.021	0.000	0.000	0.000
305	A	582	HOH	0	0.018	0.007	26.937	-0.004	-0.004	0.000	0.000	0.000
306	A	587	HOH	0	0.031	0.017	35.523	-0.001	-0.001	0.000	0.000	0.000
307	A	590	HOH	0	-0.041	-0.027	26.625	0.001	0.001	0.000	0.000	0.000
308	A	596	HOH	0	-0.015	-0.018	23.351	0.004	0.004	0.000	0.000	0.000
309	A	597	HOH	0	-0.020	-0.013	25.491	0.002	0.002	0.000	0.000	0.000
310	A	598	HOH	0	0.017	0.004	20.718	0.004	0.004	0.000	0.000	0.000
311	A	599	HOH	0	-0.047	-0.053	23.481	0.000	0.000	0.000	0.000	0.000
312	A	601	HOH	0	-0.031	-0.025	24.742	0.004	0.004	0.000	0.000	0.000
313	A	602	HOH	0	-0.022	-0.019	28.152	0.003	0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ACE)