FMO DATABASE

FMODB ID: P7MNK

Calculation Name: 1SH8-A-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SH8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HUE3

Base Structure: X-ray

Registration Date: 2018-09-06

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	266
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1771730.413674
FMO2-HF: Nuclear repulsion	1703433.665896
FMO2-HF: Total energy	-68296.747778
FMO2-MP2: Total energy	-68493.883791

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.
0.866	1.593	-0.011	-0.343	-0.373	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 : 0.009 / 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].
3	A	1	MET	0	0.003	0.005	3.847	0.959	1.686	-0.011	-0.343	-0.373
4	A	2	PRO	0	-0.047	0.001	7.199	-0.001	-0.001	0.000	0.000	0.000
5	A	3	LEU	0	0.004	-0.008	9.494	0.102	0.102	0.000	0.000	0.000
6	A	4	PRO	0	-0.014	0.009	11.534	-0.056	-0.056	0.000	0.000	0.000
7	A	5	THR	0	0.124	0.027	13.365	0.027	0.027	0.000	0.000	0.000
8	A	6	GLU	-1	-0.829	-0.893	14.704	-0.144	-0.144	0.000	0.000	0.000
9	A	7	LEU	0	-0.006	0.012	16.933	0.027	0.027	0.000	0.000	0.000
10	A	8	ALA	0	0.045	0.024	14.359	0.029	0.029	0.000	0.000	0.000
11	A	9	ARG	1	0.896	0.933	16.492	0.163	0.163	0.000	0.000	0.000
12	A	10	HIS	0	-0.058	-0.018	19.027	0.014	0.014	0.000	0.000	0.000
13	A	11	LEU	0	-0.006	-0.007	18.053	0.019	0.019	0.000	0.000	0.000
14	A	12	THR	0	-0.016	-0.017	18.138	0.021	0.021	0.000	0.000	0.000
15	A	13	GLU	-1	-0.781	-0.861	20.719	-0.066	-0.066	0.000	0.000	0.000
16	A	14	GLU	-1	-0.849	-0.932	23.974	-0.073	-0.073	0.000	0.000	0.000
17	A	15	LYS	1	0.930	1.001	21.148	0.089	0.089	0.000	0.000	0.000
18	A	16	ILE	0	-0.013	-0.010	24.999	0.005	0.005	0.000	0.000	0.000
19	A	17	ALA	0	0.060	0.019	27.583	0.001	0.001	0.000	0.000	0.000
20	A	18	PHE	0	-0.036	-0.025	30.597	0.001	0.001	0.000	0.000	0.000
21	A	19	VAL	0	0.032	0.016	25.385	0.003	0.003	0.000	0.000	0.000
22	A	20	GLN	0	0.100	0.087	28.616	0.005	0.005	0.000	0.000	0.000
23	A	21	ARG	1	0.877	0.933	29.414	0.027	0.027	0.000	0.000	0.000
24	A	22	SER	0	-0.028	-0.004	29.651	0.002	0.002	0.000	0.000	0.000
25	A	23	GLY	0	0.057	0.034	30.302	0.002	0.002	0.000	0.000	0.000
26	A	24	LEU	0	0.020	0.016	23.192	-0.002	-0.002	0.000	0.000	0.000
27	A	25	ARG	1	0.866	0.931	24.556	0.065	0.065	0.000	0.000	0.000
28	A	26	ALA	0	0.005	-0.002	18.979	0.010	0.010	0.000	0.000	0.000
29	A	27	GLU	-1	-0.799	-0.881	20.388	-0.033	-0.033	0.000	0.000	0.000
30	A	28	VAL	0	-0.014	-0.009	14.224	-0.010	-0.010	0.000	0.000	0.000
31	A	29	LEU	0	-0.014	0.004	14.175	0.028	0.028	0.000	0.000	0.000
32	A	30	GLU	-1	-0.806	-0.879	9.263	-0.203	-0.203	0.000	0.000	0.000
33	A	31	PRO	0	0.015	0.027	5.744	0.096	0.096	0.000	0.000	0.000
34	A	32	GLY	0	-0.026	-0.005	7.860	0.120	0.120	0.000	0.000	0.000
35	A	33	TYR	0	-0.055	-0.049	9.710	0.017	0.017	0.000	0.000	0.000
36	A	34	VAL	0	-0.003	0.014	12.422	-0.056	-0.056	0.000	0.000	0.000
37	A	35	ARG	1	0.905	0.941	15.480	0.035	0.035	0.000	0.000	0.000
38	A	36	LEU	0	-0.026	-0.006	18.899	-0.020	-0.020	0.000	0.000	0.000
39	A	37	ARG	1	0.881	0.907	21.898	0.045	0.045	0.000	0.000	0.000
40	A	38	MET	0	-0.036	-0.006	25.513	-0.007	-0.007	0.000	0.000	0.000
41	A	39	PRO	0	-0.027	-0.002	28.686	0.004	0.004	0.000	0.000	0.000
42	A	40	GLY	0	0.060	0.025	31.624	0.002	0.002	0.000	0.000	0.000
43	A	41	ALA	0	-0.005	-0.001	34.841	0.001	0.001	0.000	0.000	0.000
44	A	42	GLY	0	0.011	0.023	35.689	-0.002	-0.002	0.000	0.000	0.000
45	A	43	ASN	0	-0.070	-0.019	32.700	0.001	0.001	0.000	0.000	0.000
46	A	44	GLU	-1	-0.765	-0.869	36.465	-0.009	-0.009	0.000	0.000	0.000
47	A	45	ASN	0	-0.024	-0.011	39.412	-0.001	-0.001	0.000	0.000	0.000
48	A	46	HIS	0	0.054	0.018	41.501	-0.002	-0.002	0.000	0.000	0.000
49	A	47	ILE	0	-0.059	-0.032	43.457	0.000	0.000	0.000	0.000	0.000
50	A	48	GLY	0	0.052	0.039	43.423	0.001	0.001	0.000	0.000	0.000
51	A	49	SER	0	-0.060	-0.022	38.754	0.001	0.001	0.000	0.000	0.000
52	A	50	MET	0	0.037	0.076	30.917	-0.001	-0.001	0.000	0.000	0.000
53	A	51	TYR	0	0.009	0.010	36.765	0.003	0.003	0.000	0.000	0.000
54	A	52	ALA	0	0.023	-0.004	35.332	0.000	0.000	0.000	0.000	0.000
55	A	53	GLY	0	0.021	0.010	33.994	0.002	0.002	0.000	0.000	0.000
56	A	54	ALA	0	0.040	0.027	32.158	-0.001	-0.001	0.000	0.000	0.000
57	A	55	LEU	0	0.005	-0.040	30.431	0.000	0.000	0.000	0.000	0.000
58	A	56	PHE	0	0.008	-0.011	29.340	0.002	0.002	0.000	0.000	0.000
59	A	57	THR	0	0.006	-0.003	27.583	0.001	0.001	0.000	0.000	0.000
60	A	58	LEU	0	-0.025	-0.002	24.700	-0.001	-0.001	0.000	0.000	0.000
61	A	59	ALA	0	-0.008	-0.008	24.475	0.002	0.002	0.000	0.000	0.000
62	A	60	GLU	-1	-0.861	-0.933	24.143	0.014	0.014	0.000	0.000	0.000
63	A	61	LEU	0	0.068	0.047	21.734	0.004	0.004	0.000	0.000	0.000
64	A	62	PRO	0	-0.006	-0.004	19.068	-0.006	-0.006	0.000	0.000	0.000
65	A	63	GLY	0	0.045	0.032	17.750	0.007	0.007	0.000	0.000	0.000
66	A	64	GLY	0	0.017	0.009	17.848	0.004	0.004	0.000	0.000	0.000
67	A	65	ALA	0	0.011	-0.004	17.125	-0.016	-0.016	0.000	0.000	0.000
68	A	66	LEU	0	0.039	0.020	12.784	-0.025	-0.025	0.000	0.000	0.000
69	A	67	PHE	0	-0.036	0.007	12.650	-0.007	-0.007	0.000	0.000	0.000
70	A	68	LEU	0	-0.023	-0.015	13.294	-0.026	-0.026	0.000	0.000	0.000
71	A	69	THR	0	-0.023	-0.005	10.654	-0.050	-0.050	0.000	0.000	0.000
72	A	70	SER	0	0.016	0.005	8.519	-0.073	-0.073	0.000	0.000	0.000
73	A	71	PHE	0	-0.027	0.012	8.533	0.065	0.065	0.000	0.000	0.000
74	A	72	ASP	-1	-0.752	-0.861	10.843	-0.253	-0.253	0.000	0.000	0.000
75	A	73	SER	0	-0.027	-0.037	12.348	0.045	0.045	0.000	0.000	0.000
76	A	74	ALA	0	0.023	0.022	15.439	0.016	0.016	0.000	0.000	0.000
77	A	75	ARG	1	0.874	0.943	13.561	0.022	0.022	0.000	0.000	0.000
78	A	76	PHE	0	0.023	0.011	13.117	0.025	0.025	0.000	0.000	0.000
79	A	77	TYR	0	-0.021	-0.008	17.630	-0.017	-0.017	0.000	0.000	0.000
80	A	78	PRO	0	-0.003	0.017	18.495	0.014	0.014	0.000	0.000	0.000
81	A	79	ILE	0	-0.026	-0.012	20.327	-0.009	-0.009	0.000	0.000	0.000
82	A	80	VAL	0	0.039	0.019	23.298	0.010	0.010	0.000	0.000	0.000
83	A	81	LYS	1	0.797	0.890	25.247	-0.037	-0.037	0.000	0.000	0.000
84	A	82	GLU	-1	-0.821	-0.910	27.432	0.043	0.043	0.000	0.000	0.000
85	A	83	MET	0	-0.035	-0.009	25.281	0.003	0.003	0.000	0.000	0.000
86	A	84	THR	0	-0.042	0.002	29.262	-0.005	-0.005	0.000	0.000	0.000
87	A	85	LEU	0	0.006	-0.002	29.757	0.003	0.003	0.000	0.000	0.000
88	A	86	ARG	1	0.897	0.945	31.671	-0.048	-0.048	0.000	0.000	0.000
89	A	87	PHE	0	0.045	0.020	33.294	0.001	0.001	0.000	0.000	0.000
90	A	88	ARG	1	0.855	0.927	32.824	-0.037	-0.037	0.000	0.000	0.000
91	A	89	ARG	1	0.949	0.994	35.736	-0.020	-0.020	0.000	0.000	0.000
92	A	90	PRO	0	-0.024	-0.005	36.828	0.000	0.000	0.000	0.000	0.000
93	A	91	ALA	0	0.082	0.050	34.069	0.000	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.883	0.943	35.940	-0.006	-0.006	0.000	0.000	0.000
95	A	93	GLY	0	0.062	0.051	35.309	0.001	0.001	0.000	0.000	0.000
96	A	94	ASP	-1	-0.745	-0.873	30.045	-0.018	-0.018	0.000	0.000	0.000
97	A	95	ILE	0	-0.025	0.000	28.664	0.004	0.004	0.000	0.000	0.000
98	A	96	ARG	1	0.835	0.915	23.834	-0.004	-0.004	0.000	0.000	0.000
99	A	97	VAL	0	-0.011	0.000	21.901	0.006	0.006	0.000	0.000	0.000
100	A	98	GLU	-1	-0.846	-0.886	18.377	0.041	0.041	0.000	0.000	0.000
101	A	99	ALA	0	0.008	0.002	17.458	0.008	0.008	0.000	0.000	0.000
102	A	100	ARG	1	0.925	0.932	13.183	-0.174	-0.174	0.000	0.000	0.000
103	A	101	LEU	0	-0.008	0.022	11.658	-0.011	-0.011	0.000	0.000	0.000
104	A	102	ASP	-1	-0.720	-0.828	10.351	0.550	0.550	0.000	0.000	0.000
105	A	103	ALA	0	0.063	0.008	6.005	0.022	0.022	0.000	0.000	0.000
106	A	104	GLU	-1	-0.982	-0.986	7.593	0.573	0.573	0.000	0.000	0.000
107	A	105	ARG	1	0.905	0.952	10.214	-0.328	-0.328	0.000	0.000	0.000
108	A	106	ILE	0	-0.032	0.002	7.305	-0.068	-0.068	0.000	0.000	0.000
109	A	107	ARG	1	0.972	0.984	5.608	-1.666	-1.666	0.000	0.000	0.000
110	A	108	GLN	0	0.008	0.007	9.360	-0.140	-0.140	0.000	0.000	0.000
111	A	109	LEU	0	0.035	0.018	12.795	-0.063	-0.063	0.000	0.000	0.000
112	A	110	GLU	-1	-0.781	-0.850	8.235	0.302	0.302	0.000	0.000	0.000
113	A	111	THR	0	-0.040	-0.004	11.903	-0.048	-0.048	0.000	0.000	0.000
114	A	112	GLU	-1	-0.782	-0.890	14.028	0.115	0.115	0.000	0.000	0.000
115	A	113	ALA	0	-0.022	0.001	15.822	-0.024	-0.024	0.000	0.000	0.000
116	A	114	GLY	0	-0.018	-0.014	15.996	-0.025	-0.025	0.000	0.000	0.000
117	A	115	GLU	-1	-0.932	-0.973	17.058	0.121	0.121	0.000	0.000	0.000
118	A	116	ARG	1	0.869	0.934	19.561	-0.128	-0.128	0.000	0.000	0.000
119	A	117	GLY	0	-0.018	0.014	20.474	-0.008	-0.008	0.000	0.000	0.000
120	A	118	LYS	1	0.911	0.942	20.496	-0.064	-0.064	0.000	0.000	0.000
121	A	119	ALA	0	0.028	0.039	17.398	0.009	0.009	0.000	0.000	0.000
122	A	120	GLU	-1	-0.860	-0.923	19.458	0.071	0.071	0.000	0.000	0.000
123	A	121	TYR	0	-0.018	-0.017	17.082	0.022	0.022	0.000	0.000	0.000
124	A	122	SER	0	0.024	0.019	19.134	-0.015	-0.015	0.000	0.000	0.000
125	A	123	LEU	0	0.000	0.017	17.228	0.016	0.016	0.000	0.000	0.000
126	A	124	GLU	-1	-0.856	-0.921	21.119	0.085	0.085	0.000	0.000	0.000
127	A	125	LEU	0	-0.052	-0.014	20.185	0.006	0.006	0.000	0.000	0.000
128	A	126	GLN	0	-0.022	-0.018	23.913	-0.005	-0.005	0.000	0.000	0.000
129	A	127	LEU	0	-0.021	-0.002	25.276	-0.001	-0.001	0.000	0.000	0.000
130	A	128	THR	0	0.007	-0.002	26.514	0.000	0.000	0.000	0.000	0.000
131	A	129	ASP	-1	-0.712	-0.848	29.042	0.008	0.008	0.000	0.000	0.000
132	A	130	GLU	-1	-0.864	-0.954	30.453	-0.006	-0.006	0.000	0.000	0.000
133	A	131	GLN	0	-0.060	0.009	31.807	-0.003	-0.003	0.000	0.000	0.000
134	A	132	GLY	0	0.012	0.015	29.489	0.003	0.003	0.000	0.000	0.000
135	A	133	GLU	-1	-0.878	-0.902	30.457	0.029	0.029	0.000	0.000	0.000
136	A	134	VAL	0	0.001	-0.002	29.241	-0.002	-0.002	0.000	0.000	0.000
137	A	135	VAL	0	0.017	0.005	31.250	-0.001	-0.001	0.000	0.000	0.000
138	A	136	ALA	0	-0.008	-0.015	31.016	-0.002	-0.002	0.000	0.000	0.000
139	A	137	GLU	-1	-0.763	-0.843	28.612	0.050	0.050	0.000	0.000	0.000
140	A	138	SER	0	-0.007	0.008	25.902	-0.001	-0.001	0.000	0.000	0.000
141	A	139	ALA	0	0.058	0.039	25.857	0.007	0.007	0.000	0.000	0.000
142	A	140	ALA	0	0.009	0.004	24.084	-0.008	-0.008	0.000	0.000	0.000
143	A	141	LEU	0	0.010	0.023	23.162	0.012	0.012	0.000	0.000	0.000
144	A	142	TYR	0	-0.002	-0.008	20.311	-0.011	-0.011	0.000	0.000	0.000
145	A	143	GLN	0	0.049	0.018	21.119	0.004	0.004	0.000	0.000	0.000
146	A	144	LEU	0	-0.008	0.011	14.158	-0.016	-0.016	0.000	0.000	0.000
147	A	145	ARG	1	0.864	0.908	18.595	-0.016	-0.016	0.000	0.000	0.000
148	A	146	SER	0	0.045	0.037	19.254	-0.011	-0.011	0.000	0.000	0.000
149	A	147	HIS	0	-0.085	-0.045	20.342	0.007	0.007	0.000	0.000	0.000
150	A	148	ALA	0	-0.004	0.004	23.048	0.002	0.002	0.000	0.000	0.000
151	A	149	ARG	1	0.975	0.985	26.056	0.017	0.017	0.000	0.000	0.000
152	A	150	PRO	0	0.028	0.009	27.654	0.004	0.004	0.000	0.000	0.000
153	A	151	GLY	0	0.006	0.020	30.753	-0.001	-0.001	0.000	0.000	0.000
154	A	152	SER	-1	-0.955	-0.960	30.236	0.003	0.003	0.000	0.000	0.000
155	A	202	HOH	0	-0.002	-0.006	22.980	0.004	0.004	0.000	0.000	0.000
156	A	203	HOH	0	-0.009	-0.007	12.307	-0.005	-0.005	0.000	0.000	0.000
157	A	204	HOH	0	-0.054	-0.033	21.945	0.003	0.003	0.000	0.000	0.000
158	A	206	HOH	0	-0.041	-0.048	23.861	0.002	0.002	0.000	0.000	0.000
159	A	207	HOH	0	0.003	0.002	27.501	-0.001	-0.001	0.000	0.000	0.000
160	A	209	HOH	0	0.049	0.025	39.453	-0.001	-0.001	0.000	0.000	0.000
161	A	210	HOH	0	-0.001	0.005	9.793	-0.018	-0.018	0.000	0.000	0.000
162	A	211	HOH	0	0.022	0.008	27.074	-0.003	-0.003	0.000	0.000	0.000
163	A	213	HOH	0	0.030	0.021	31.762	-0.001	-0.001	0.000	0.000	0.000
164	A	214	HOH	0	0.020	0.013	21.746	0.003	0.003	0.000	0.000	0.000
165	A	215	HOH	0	-0.023	-0.030	35.122	-0.001	-0.001	0.000	0.000	0.000
166	A	217	HOH	0	0.015	0.008	35.573	0.000	0.000	0.000	0.000	0.000
167	A	218	HOH	0	0.002	-0.007	23.170	0.002	0.002	0.000	0.000	0.000
168	A	219	HOH	0	0.016	0.010	24.099	0.001	0.001	0.000	0.000	0.000
169	A	221	HOH	0	-0.043	-0.042	36.531	0.001	0.001	0.000	0.000	0.000
170	A	223	HOH	0	-0.012	-0.008	37.657	0.001	0.001	0.000	0.000	0.000
171	A	226	HOH	0	0.003	-0.006	29.094	0.001	0.001	0.000	0.000	0.000
172	A	230	HOH	0	0.007	-0.009	32.794	0.001	0.001	0.000	0.000	0.000
173	A	231	HOH	0	0.031	0.019	27.067	0.000	0.000	0.000	0.000	0.000
174	A	235	HOH	0	-0.027	-0.011	34.002	0.000	0.000	0.000	0.000	0.000
175	A	236	HOH	0	0.010	-0.002	33.634	0.000	0.000	0.000	0.000	0.000
176	A	238	HOH	0	-0.005	-0.012	5.493	0.143	0.143	0.000	0.000	0.000
177	A	240	HOH	0	-0.005	-0.018	37.355	0.001	0.001	0.000	0.000	0.000
178	A	242	HOH	0	-0.006	-0.009	18.220	0.005	0.005	0.000	0.000	0.000
179	A	243	HOH	0	-0.074	-0.052	33.382	0.001	0.001	0.000	0.000	0.000
180	A	244	HOH	0	-0.038	-0.042	24.665	-0.005	-0.005	0.000	0.000	0.000
181	A	247	HOH	0	0.066	0.037	19.830	-0.003	-0.003	0.000	0.000	0.000
182	A	249	HOH	0	-0.001	-0.014	14.492	0.006	0.006	0.000	0.000	0.000
183	A	253	HOH	0	0.010	0.006	23.007	0.002	0.002	0.000	0.000	0.000
184	A	256	HOH	0	0.021	0.015	13.175	0.015	0.015	0.000	0.000	0.000
185	A	257	HOH	0	-0.029	-0.015	33.144	0.000	0.000	0.000	0.000	0.000
186	A	259	HOH	0	-0.044	-0.032	11.618	0.026	0.026	0.000	0.000	0.000
187	A	261	HOH	0	-0.052	-0.032	26.981	0.002	0.002	0.000	0.000	0.000
188	A	263	HOH	0	-0.044	-0.033	19.515	0.003	0.003	0.000	0.000	0.000
189	A	267	HOH	0	-0.018	-0.011	35.275	0.000	0.000	0.000	0.000	0.000
190	A	269	HOH	0	-0.085	-0.059	27.277	-0.002	-0.002	0.000	0.000	0.000
191	A	273	HOH	0	-0.070	-0.048	9.038	0.041	0.041	0.000	0.000	0.000
192	A	277	HOH	0	-0.054	-0.028	24.491	-0.001	-0.001	0.000	0.000	0.000
193	A	280	HOH	0	-0.015	-0.007	29.417	-0.001	-0.001	0.000	0.000	0.000
194	A	283	HOH	0	-0.004	-0.001	29.141	0.002	0.002	0.000	0.000	0.000
195	A	286	HOH	0	0.008	-0.005	18.473	0.006	0.006	0.000	0.000	0.000
196	A	288	HOH	0	-0.061	-0.053	16.972	0.005	0.005	0.000	0.000	0.000
197	A	290	HOH	0	-0.003	-0.020	13.899	-0.008	-0.008	0.000	0.000	0.000
198	A	291	HOH	0	-0.033	-0.023	36.191	0.000	0.000	0.000	0.000	0.000
199	A	292	HOH	0	-0.001	-0.012	15.691	-0.010	-0.010	0.000	0.000	0.000
200	A	295	HOH	0	0.021	0.016	38.237	0.000	0.000	0.000	0.000	0.000
201	A	298	HOH	0	-0.025	-0.034	15.711	0.010	0.010	0.000	0.000	0.000
202	A	299	HOH	0	-0.041	-0.018	19.189	0.007	0.007	0.000	0.000	0.000
203	A	301	HOH	0	-0.040	-0.028	29.793	-0.001	-0.001	0.000	0.000	0.000
204	A	302	HOH	0	-0.042	-0.033	26.323	-0.002	-0.002	0.000	0.000	0.000
205	A	303	HOH	0	-0.064	-0.050	22.068	-0.001	-0.001	0.000	0.000	0.000
206	A	304	HOH	0	-0.036	-0.029	25.884	0.002	0.002	0.000	0.000	0.000
207	A	308	HOH	0	-0.045	-0.032	32.871	-0.001	-0.001	0.000	0.000	0.000
208	A	310	HOH	0	-0.040	-0.027	20.546	0.004	0.004	0.000	0.000	0.000
209	A	311	HOH	0	-0.044	-0.034	28.559	0.001	0.001	0.000	0.000	0.000
210	A	312	HOH	0	0.011	0.021	19.081	-0.005	-0.005	0.000	0.000	0.000
211	A	314	HOH	0	0.009	0.006	20.517	-0.001	-0.001	0.000	0.000	0.000
212	A	315	HOH	0	-0.025	-0.016	24.001	-0.003	-0.003	0.000	0.000	0.000
213	A	316	HOH	0	-0.047	-0.037	20.677	0.000	0.000	0.000	0.000	0.000
214	A	321	HOH	0	-0.035	-0.040	19.477	0.003	0.003	0.000	0.000	0.000
215	A	322	HOH	0	-0.078	-0.054	21.576	-0.005	-0.005	0.000	0.000	0.000
216	A	329	HOH	0	-0.006	-0.002	19.748	0.008	0.008	0.000	0.000	0.000
217	A	330	HOH	0	-0.003	-0.007	7.242	-0.085	-0.085	0.000	0.000	0.000
218	A	331	HOH	0	-0.050	-0.026	32.983	-0.001	-0.001	0.000	0.000	0.000
219	A	334	HOH	0	0.008	0.008	24.611	0.002	0.002	0.000	0.000	0.000
220	A	335	HOH	0	-0.047	-0.028	30.643	0.000	0.000	0.000	0.000	0.000
221	A	338	HOH	0	-0.030	-0.029	31.314	-0.001	-0.001	0.000	0.000	0.000
222	A	339	HOH	0	0.030	0.027	34.563	0.001	0.001	0.000	0.000	0.000
223	A	340	HOH	0	-0.040	-0.032	28.983	0.002	0.002	0.000	0.000	0.000
224	A	341	HOH	0	-0.005	-0.008	18.615	-0.001	-0.001	0.000	0.000	0.000
225	A	342	HOH	0	-0.022	-0.019	10.429	0.068	0.068	0.000	0.000	0.000
226	A	343	HOH	0	-0.050	-0.046	11.334	-0.040	-0.040	0.000	0.000	0.000
227	A	347	HOH	0	-0.004	-0.009	15.290	-0.012	-0.012	0.000	0.000	0.000
228	A	349	HOH	0	-0.036	-0.018	27.693	-0.002	-0.002	0.000	0.000	0.000
229	A	350	HOH	0	0.019	0.020	8.558	-0.005	-0.005	0.000	0.000	0.000
230	A	355	HOH	0	-0.005	-0.008	42.922	0.000	0.000	0.000	0.000	0.000
231	A	357	HOH	0	-0.052	-0.042	32.883	0.000	0.000	0.000	0.000	0.000
232	A	360	HOH	0	-0.050	-0.039	34.348	0.000	0.000	0.000	0.000	0.000
233	A	364	HOH	0	-0.002	0.006	30.230	-0.002	-0.002	0.000	0.000	0.000
234	A	365	HOH	0	-0.009	-0.019	7.767	0.078	0.078	0.000	0.000	0.000
235	A	374	HOH	0	-0.034	-0.025	36.003	0.001	0.001	0.000	0.000	0.000
236	A	377	HOH	0	-0.044	-0.031	40.444	-0.001	-0.001	0.000	0.000	0.000
237	A	379	HOH	0	-0.037	-0.027	35.353	-0.001	-0.001	0.000	0.000	0.000
238	A	380	HOH	0	-0.025	-0.027	9.116	0.027	0.027	0.000	0.000	0.000
239	A	382	HOH	0	-0.042	-0.025	38.763	0.000	0.000	0.000	0.000	0.000
240	A	395	HOH	0	-0.037	-0.050	7.851	-0.070	-0.070	0.000	0.000	0.000
241	A	404	HOH	0	-0.029	-0.022	5.497	0.336	0.336	0.000	0.000	0.000
242	A	405	HOH	0	-0.024	-0.021	31.959	0.002	0.002	0.000	0.000	0.000
243	A	409	HOH	0	-0.046	-0.034	14.787	-0.018	-0.018	0.000	0.000	0.000
244	A	410	HOH	0	-0.037	-0.032	33.697	0.000	0.000	0.000	0.000	0.000
245	A	414	HOH	0	-0.046	-0.041	39.095	0.001	0.001	0.000	0.000	0.000
246	A	420	HOH	0	0.013	0.004	37.355	0.000	0.000	0.000	0.000	0.000
247	A	422	HOH	0	-0.009	-0.001	12.653	0.011	0.011	0.000	0.000	0.000
248	A	434	HOH	0	-0.005	-0.008	17.295	0.010	0.010	0.000	0.000	0.000
249	A	439	HOH	0	0.017	0.018	17.839	0.008	0.008	0.000	0.000	0.000
250	A	440	HOH	0	-0.035	-0.021	39.193	-0.001	-0.001	0.000	0.000	0.000
251	A	448	HOH	0	0.024	-0.001	26.442	0.002	0.002	0.000	0.000	0.000
252	A	457	HOH	0	-0.011	-0.008	17.896	-0.010	-0.010	0.000	0.000	0.000
253	A	466	HOH	0	0.024	0.022	13.404	-0.020	-0.020	0.000	0.000	0.000
254	A	471	HOH	0	-0.016	-0.012	42.807	0.001	0.001	0.000	0.000	0.000
255	A	475	HOH	0	-0.011	-0.009	43.451	0.001	0.001	0.000	0.000	0.000
256	A	484	HOH	0	-0.038	-0.036	35.207	0.000	0.000	0.000	0.000	0.000
257	A	487	HOH	0	-0.050	-0.033	21.649	0.007	0.007	0.000	0.000	0.000
258	A	503	HOH	0	-0.027	-0.022	9.127	-0.013	-0.013	0.000	0.000	0.000
259	A	508	HOH	0	-0.047	-0.031	40.748	-0.001	-0.001	0.000	0.000	0.000
260	A	515	HOH	0	0.042	0.038	26.131	0.003	0.003	0.000	0.000	0.000
261	A	520	HOH	0	-0.046	-0.026	35.592	0.000	0.000	0.000	0.000	0.000
262	A	522	HOH	0	-0.004	-0.009	5.302	0.226	0.226	0.000	0.000	0.000
263	A	526	HOH	0	-0.036	-0.022	12.445	0.016	0.016	0.000	0.000	0.000
264	A	531	HOH	0	0.010	0.014	26.543	0.000	0.000	0.000	0.000	0.000
265	B	220	HOH	0	-0.055	-0.033	38.842	0.000	0.000	0.000	0.000	0.000
266	B	239	HOH	0	-0.048	-0.041	37.887	-0.001	-0.001	0.000	0.000	0.000

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