FMO DATABASE

FMODB ID: XYV42

Calculation Name: 3U6G-A-Xray21

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U6G

Chain ID: A

ChEMBL ID:

UniProt ID: A6L6K5

Base Structure: X-ray

Registration Date: 2018-06-07

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	202
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1153276.554717
FMO2-HF: Nuclear repulsion	1099488.734628
FMO2-HF: Total energy	-53787.820089
FMO2-MP2: Total energy	-53940.369836

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:29:ACE)

Summations of interaction energy for fragment #1(A:29: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.
0.34	2.247	-0.012	-0.716	-1.176	-0.001

Interaction energy analysis for fragmet #1(A:29:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	31	SER	0	0.004	-0.003	3.844	0.182	1.519	-0.012	-0.593	-0.731	-0.001
4	A	32	ASP	-1	-0.887	-0.918	4.194	0.038	0.435	-0.001	-0.082	-0.314	0.000
5	A	33	PHE	0	-0.048	-0.022	3.852	0.044	0.207	0.002	-0.040	-0.123	0.000
6	A	34	GLN	0	0.053	0.065	7.943	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	35	THR	0	-0.059	-0.041	11.419	0.013	0.013	0.000	0.000	0.000	0.000
8	A	36	GLY	0	0.036	0.026	14.042	0.034	0.034	0.000	0.000	0.000	0.000
9	A	37	ILE	0	-0.045	-0.007	17.378	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	38	HIS	0	0.006	0.057	12.541	0.051	0.051	0.000	0.000	0.000	0.000
11	A	39	LYS	1	0.866	0.905	18.034	0.123	0.123	0.000	0.000	0.000	0.000
12	A	40	ILE	0	0.018	0.006	18.072	0.000	0.000	0.000	0.000	0.000	0.000
13	A	41	VAL	0	-0.032	-0.015	21.668	0.004	0.004	0.000	0.000	0.000	0.000
14	A	42	ILE	0	-0.001	-0.007	24.460	0.003	0.003	0.000	0.000	0.000	0.000
15	A	43	GLN	0	-0.034	-0.022	26.796	0.001	0.001	0.000	0.000	0.000	0.000
16	A	44	GLN	0	0.023	0.024	29.752	0.005	0.005	0.000	0.000	0.000	0.000
17	A	45	SER	0	-0.038	-0.019	32.279	0.000	0.000	0.000	0.000	0.000	0.000
18	A	46	GLY	0	0.061	0.041	35.232	0.002	0.002	0.000	0.000	0.000	0.000
19	A	47	ASP	-1	-0.848	-0.920	38.006	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	48	THR	0	-0.005	-0.021	36.046	0.000	0.000	0.000	0.000	0.000	0.000
21	A	49	ASP	-1	-0.897	-0.947	38.094	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	50	SER	0	-0.039	-0.009	39.961	0.001	0.001	0.000	0.000	0.000	0.000
23	A	51	PHE	0	-0.040	-0.005	34.607	0.002	0.002	0.000	0.000	0.000	0.000
24	A	52	GLU	-1	-0.843	-0.885	34.649	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	53	VAL	0	-0.009	-0.013	29.255	0.002	0.002	0.000	0.000	0.000	0.000
26	A	54	SER	0	-0.045	-0.028	29.379	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	55	VAL	0	-0.011	-0.011	24.463	0.002	0.002	0.000	0.000	0.000	0.000
28	A	56	SER	0	-0.012	-0.023	22.983	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	57	ILE	0	-0.009	-0.013	20.405	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	58	GLY	0	0.041	0.033	19.122	0.008	0.008	0.000	0.000	0.000	0.000
31	A	59	GLY	0	0.050	0.020	15.609	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	60	ALA	0	-0.018	0.037	12.779	0.029	0.029	0.000	0.000	0.000	0.000
33	A	61	ASP	-1	-0.691	-0.821	14.278	-0.319	-0.319	0.000	0.000	0.000	0.000
34	A	62	LYS	1	0.905	0.941	10.277	0.842	0.842	0.000	0.000	0.000	0.000
35	A	63	GLY	0	0.022	0.026	14.438	0.012	0.012	0.000	0.000	0.000	0.000
36	A	64	GLY	0	0.035	0.038	16.743	0.039	0.039	0.000	0.000	0.000	0.000
37	A	65	PRO	0	0.036	0.029	16.987	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	66	ALA	0	0.002	0.018	17.400	0.007	0.007	0.000	0.000	0.000	0.000
39	A	67	LYS	1	0.942	0.980	19.243	0.162	0.162	0.000	0.000	0.000	0.000
40	A	68	LEU	0	0.020	0.019	20.489	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	69	TYR	0	-0.040	-0.033	23.932	0.006	0.006	0.000	0.000	0.000	0.000
42	A	70	ASN	0	0.080	0.041	26.251	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	71	ASP	-1	-0.860	-0.921	28.900	-0.066	-0.066	0.000	0.000	0.000	0.000
44	A	72	LYS	1	0.835	0.928	30.263	0.057	0.057	0.000	0.000	0.000	0.000
45	A	73	GLY	0	0.020	0.021	29.311	0.000	0.000	0.000	0.000	0.000	0.000
46	A	74	GLU	-1	-0.983	-0.972	30.395	-0.069	-0.069	0.000	0.000	0.000	0.000
47	A	75	TYR	0	-0.060	-0.061	25.933	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	76	ILE	0	-0.016	-0.022	26.424	0.008	0.008	0.000	0.000	0.000	0.000
49	A	77	GLY	0	0.003	0.008	27.396	0.006	0.006	0.000	0.000	0.000	0.000
50	A	78	ASP	-1	-0.793	-0.857	22.220	-0.133	-0.133	0.000	0.000	0.000	0.000
51	A	79	SER	0	-0.008	0.004	22.207	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	80	TYR	0	0.032	0.008	24.056	0.006	0.006	0.000	0.000	0.000	0.000
53	A	81	SER	0	0.051	0.048	24.820	0.002	0.002	0.000	0.000	0.000	0.000
54	A	82	ALA	0	0.021	0.030	27.391	0.001	0.001	0.000	0.000	0.000	0.000
55	A	83	GLN	0	0.075	0.051	29.581	0.003	0.003	0.000	0.000	0.000	0.000
56	A	84	ILE	0	-0.034	-0.018	28.203	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	85	ARG	1	0.997	0.995	32.177	0.036	0.036	0.000	0.000	0.000	0.000
58	A	86	THR	0	-0.025	-0.009	34.180	0.001	0.001	0.000	0.000	0.000	0.000
59	A	87	ALA	0	0.067	0.027	34.304	0.000	0.000	0.000	0.000	0.000	0.000
60	A	88	THR	0	-0.007	-0.010	29.966	0.000	0.000	0.000	0.000	0.000	0.000
61	A	89	MET	0	-0.012	0.046	26.018	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	90	SER	0	0.019	-0.017	26.149	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	91	CYS	0	-0.009	0.013	23.538	0.000	0.000	0.000	0.000	0.000	0.000
64	A	92	CYS	0	0.000	-0.001	21.818	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	93	THR	0	0.030	0.005	17.928	0.004	0.004	0.000	0.000	0.000	0.000
66	A	94	ASN	0	0.010	-0.006	20.469	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	95	GLY	0	0.043	0.021	19.861	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	96	ASN	0	0.011	0.009	17.754	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	97	ALA	0	-0.004	0.019	15.688	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	98	PHE	0	-0.012	-0.019	9.677	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	99	PHE	0	0.028	0.001	10.379	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	100	MET	0	-0.003	0.021	12.255	0.038	0.038	0.000	0.000	0.000	0.000
73	A	101	THR	0	-0.006	0.005	14.081	0.015	0.015	0.000	0.000	0.000	0.000
74	A	102	CYS	0	-0.011	-0.008	16.388	0.005	0.005	0.000	0.000	0.000	0.000
75	A	103	ALA	0	0.011	0.017	19.510	0.010	0.010	0.000	0.000	0.000	0.000
76	A	104	GLY	0	0.038	-0.002	21.168	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	105	SER	0	-0.018	0.000	24.688	0.007	0.007	0.000	0.000	0.000	0.000
78	A	106	VAL	0	0.000	-0.001	27.688	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	107	SER	0	0.020	0.006	30.605	0.004	0.004	0.000	0.000	0.000	0.000
80	A	108	SER	0	0.016	-0.009	33.849	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	109	ILE	0	-0.014	-0.009	37.475	0.002	0.002	0.000	0.000	0.000	0.000
82	A	110	SER	0	-0.029	-0.002	40.613	0.000	0.000	0.000	0.000	0.000	0.000
83	A	111	GLU	-1	-0.947	-0.970	42.487	0.002	0.002	0.000	0.000	0.000	0.000
84	A	112	ALA	0	-0.012	-0.020	42.300	0.000	0.000	0.000	0.000	0.000	0.000
85	A	113	GLY	0	-0.066	-0.043	41.605	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	114	LYS	1	0.908	0.971	40.261	0.002	0.002	0.000	0.000	0.000	0.000
87	A	115	ARG	1	0.940	0.962	37.358	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	116	LEU	0	-0.005	0.015	32.166	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	117	HIS	0	-0.028	-0.025	29.690	0.000	0.000	0.000	0.000	0.000	0.000
90	A	118	ILE	0	-0.018	-0.006	26.427	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	119	THR	0	0.017	0.016	25.712	0.004	0.004	0.000	0.000	0.000	0.000
92	A	120	VAL	0	-0.024	-0.013	21.371	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	121	ILE	0	-0.009	0.007	21.362	0.004	0.004	0.000	0.000	0.000	0.000
94	A	122	GLY	0	0.036	0.015	17.822	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	123	TYR	0	-0.014	-0.005	18.519	0.010	0.010	0.000	0.000	0.000	0.000
96	A	124	ILE	0	0.041	0.020	12.923	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	125	ASP	-1	-0.775	-0.831	17.431	-0.218	-0.218	0.000	0.000	0.000	0.000
98	A	126	ASP	-1	-0.867	-0.910	20.438	-0.104	-0.104	0.000	0.000	0.000	0.000
99	A	127	LYS	1	0.949	0.991	16.679	0.146	0.146	0.000	0.000	0.000	0.000
100	A	128	GLU	-1	-0.768	-0.838	18.917	-0.064	-0.064	0.000	0.000	0.000	0.000
101	A	129	VAL	0	-0.020	-0.024	14.202	0.009	0.009	0.000	0.000	0.000	0.000
102	A	130	ASN	0	-0.011	0.005	12.813	0.044	0.044	0.000	0.000	0.000	0.000
103	A	131	ARG	1	0.821	0.880	17.098	0.024	0.024	0.000	0.000	0.000	0.000
104	A	132	LEU	0	-0.066	-0.012	20.328	0.014	0.014	0.000	0.000	0.000	0.000
105	A	133	GLU	-1	-0.849	-0.935	22.047	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	134	LYS	1	0.870	0.941	23.134	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	135	GLU	-1	-0.762	-0.870	27.694	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	136	TYR	0	-0.003	0.032	27.016	0.006	0.006	0.000	0.000	0.000	0.000
109	A	137	ILE	0	0.014	-0.014	33.193	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	138	THR	0	-0.013	0.000	36.810	0.002	0.002	0.000	0.000	0.000	0.000
111	A	139	ASP	-1	-0.840	-0.917	38.647	0.015	0.015	0.000	0.000	0.000	0.000
112	A	140	GLY	0	-0.012	0.007	40.620	0.001	0.001	0.000	0.000	0.000	0.000
113	A	141	ASN	0	-0.059	-0.013	39.255	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	142	THR	0	-0.020	-0.024	36.834	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	143	LEU	0	-0.022	0.015	32.641	0.002	0.002	0.000	0.000	0.000	0.000
116	A	144	ILE	0	-0.010	-0.018	29.716	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	145	GLU	-1	-0.832	-0.852	28.176	0.027	0.027	0.000	0.000	0.000	0.000
118	A	146	THR	0	-0.035	-0.041	24.109	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	147	PHE	0	-0.008	-0.001	22.006	0.006	0.006	0.000	0.000	0.000	0.000
120	A	148	SER	0	-0.033	-0.023	16.953	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	149	VAL	0	0.021	0.019	16.610	0.014	0.014	0.000	0.000	0.000	0.000
122	A	150	SER	0	-0.011	-0.011	12.282	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	151	THR	0	-0.006	-0.052	13.461	0.020	0.020	0.000	0.000	0.000	0.000
124	A	152	LYS	1	0.894	0.968	5.246	-0.237	-0.237	0.000	0.000	0.000	0.000
125	A	153	GLU	-1	-0.902	-0.940	8.204	-0.158	-0.158	0.000	0.000	0.000	0.000
126	A	154	ILE	-1	-0.983	-0.981	8.357	0.210	0.210	0.000	0.000	0.000	0.000
127	A	157	HOH	0	-0.015	-0.019	20.012	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	160	HOH	0	0.038	0.036	28.170	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	164	HOH	0	-0.012	0.005	30.827	0.001	0.001	0.000	0.000	0.000	0.000
130	A	170	HOH	0	0.005	0.004	20.045	0.002	0.002	0.000	0.000	0.000	0.000
131	A	175	HOH	0	-0.048	-0.033	28.333	0.000	0.000	0.000	0.000	0.000	0.000
132	A	178	HOH	0	-0.032	-0.040	25.438	0.001	0.001	0.000	0.000	0.000	0.000
133	A	181	HOH	0	0.000	-0.005	34.426	0.000	0.000	0.000	0.000	0.000	0.000
134	A	190	HOH	0	-0.026	-0.020	20.589	0.004	0.004	0.000	0.000	0.000	0.000
135	A	194	HOH	0	-0.028	-0.020	29.028	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	196	HOH	0	0.034	0.016	19.868	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	198	HOH	0	-0.074	-0.072	20.194	0.002	0.002	0.000	0.000	0.000	0.000
138	A	199	HOH	0	-0.019	-0.023	18.882	0.005	0.005	0.000	0.000	0.000	0.000
139	A	201	HOH	0	0.032	0.028	26.959	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	203	HOH	0	-0.035	-0.024	21.314	0.007	0.007	0.000	0.000	0.000	0.000
141	A	204	HOH	0	-0.009	-0.004	32.294	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	206	HOH	0	-0.020	-0.018	21.868	0.004	0.004	0.000	0.000	0.000	0.000
143	A	207	HOH	0	-0.012	-0.015	21.342	0.007	0.007	0.000	0.000	0.000	0.000
144	A	209	HOH	0	-0.012	-0.009	24.202	0.000	0.000	0.000	0.000	0.000	0.000
145	A	212	HOH	0	-0.001	0.006	25.089	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	213	HOH	0	0.021	0.024	18.984	0.004	0.004	0.000	0.000	0.000	0.000
147	A	224	HOH	0	0.006	-0.007	15.207	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	225	HOH	0	-0.042	-0.026	35.576	0.000	0.000	0.000	0.000	0.000	0.000
149	A	228	HOH	0	-0.006	-0.003	23.705	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	236	HOH	0	-0.057	-0.067	10.403	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	238	HOH	0	-0.010	-0.018	25.668	0.002	0.002	0.000	0.000	0.000	0.000
152	A	240	HOH	0	0.020	-0.010	26.043	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	243	HOH	0	-0.015	-0.014	20.374	0.003	0.003	0.000	0.000	0.000	0.000
154	A	244	HOH	0	-0.019	-0.023	28.777	0.000	0.000	0.000	0.000	0.000	0.000
155	A	246	HOH	0	-0.001	0.016	25.922	0.000	0.000	0.000	0.000	0.000	0.000
156	A	247	HOH	0	-0.076	-0.050	21.423	0.000	0.000	0.000	0.000	0.000	0.000
157	A	248	HOH	0	-0.053	-0.043	43.321	0.000	0.000	0.000	0.000	0.000	0.000
158	A	253	HOH	0	-0.043	-0.025	18.241	0.006	0.006	0.000	0.000	0.000	0.000
159	A	256	HOH	0	0.045	0.042	28.125	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	259	HOH	0	0.028	0.015	4.658	-0.071	-0.061	-0.001	-0.001	-0.008	0.000
161	A	266	HOH	0	-0.057	-0.038	17.345	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	268	HOH	0	-0.018	-0.035	29.505	0.001	0.001	0.000	0.000	0.000	0.000
163	A	271	HOH	0	-0.029	-0.033	22.130	0.000	0.000	0.000	0.000	0.000	0.000
164	A	273	HOH	0	-0.042	-0.044	16.804	0.000	0.000	0.000	0.000	0.000	0.000
165	A	275	HOH	0	-0.030	-0.018	24.265	0.000	0.000	0.000	0.000	0.000	0.000
166	A	280	HOH	0	-0.031	-0.020	34.895	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	281	HOH	0	-0.062	-0.057	17.281	0.007	0.007	0.000	0.000	0.000	0.000
168	A	294	HOH	0	-0.028	-0.026	32.788	0.001	0.001	0.000	0.000	0.000	0.000
169	A	298	HOH	0	-0.058	-0.036	19.239	0.001	0.001	0.000	0.000	0.000	0.000
170	A	299	HOH	0	-0.057	-0.045	27.530	0.000	0.000	0.000	0.000	0.000	0.000
171	A	300	HOH	0	0.009	-0.004	37.863	0.000	0.000	0.000	0.000	0.000	0.000
172	A	301	HOH	0	0.010	0.005	13.148	0.005	0.005	0.000	0.000	0.000	0.000
173	A	303	HOH	0	0.000	-0.002	32.395	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	305	HOH	0	-0.041	-0.070	16.583	0.009	0.009	0.000	0.000	0.000	0.000
175	A	312	HOH	0	-0.041	-0.030	19.901	0.005	0.005	0.000	0.000	0.000	0.000
176	A	314	HOH	0	0.035	0.024	27.962	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	317	HOH	0	-0.015	-0.020	24.830	0.001	0.001	0.000	0.000	0.000	0.000
178	A	319	HOH	0	-0.028	-0.021	22.256	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	320	HOH	0	0.009	0.012	26.662	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	322	HOH	0	-0.048	-0.037	18.905	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	323	HOH	0	-0.031	-0.020	27.600	0.001	0.001	0.000	0.000	0.000	0.000
182	A	327	HOH	0	0.046	0.023	32.873	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	331	HOH	0	-0.023	-0.019	31.061	0.000	0.000	0.000	0.000	0.000	0.000
184	A	333	HOH	0	0.030	0.027	46.268	0.000	0.000	0.000	0.000	0.000	0.000
185	A	336	HOH	0	-0.013	-0.022	11.433	0.001	0.001	0.000	0.000	0.000	0.000
186	A	337	HOH	0	-0.012	-0.003	42.129	0.000	0.000	0.000	0.000	0.000	0.000
187	A	339	HOH	0	-0.036	-0.021	19.717	0.000	0.000	0.000	0.000	0.000	0.000
188	A	343	HOH	0	0.022	0.035	9.470	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	350	HOH	0	-0.027	-0.018	38.323	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	354	HOH	0	-0.040	-0.056	31.718	0.000	0.000	0.000	0.000	0.000	0.000
191	A	355	HOH	0	-0.096	-0.090	23.417	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	366	HOH	0	-0.041	-0.033	43.371	0.000	0.000	0.000	0.000	0.000	0.000
193	A	368	HOH	0	0.026	0.023	45.643	0.000	0.000	0.000	0.000	0.000	0.000
194	A	369	HOH	0	-0.048	-0.038	20.156	0.009	0.009	0.000	0.000	0.000	0.000
195	A	370	HOH	0	-0.029	-0.018	22.145	0.002	0.002	0.000	0.000	0.000	0.000
196	A	378	HOH	0	0.035	0.020	39.859	0.001	0.001	0.000	0.000	0.000	0.000
197	A	379	HOH	0	-0.080	-0.067	35.800	0.000	0.000	0.000	0.000	0.000	0.000
198	A	389	HOH	0	0.000	-0.004	33.343	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	392	HOH	0	-0.027	-0.017	37.107	0.000	0.000	0.000	0.000	0.000	0.000
200	B	158	HOH	0	-0.072	-0.068	30.206	0.000	0.000	0.000	0.000	0.000	0.000
201	B	205	HOH	0	-0.029	-0.018	14.078	0.002	0.002	0.000	0.000	0.000	0.000
202	B	231	HOH	0	-0.035	-0.022	12.816	-0.041	-0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:ACE)