FMO DATABASE

FMODB ID: XYNM2

Calculation Name: 3GMG-A-Xray33

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GMG

Chain ID: A

ChEMBL ID:

UniProt ID: P9WFG3

Base Structure: X-ray

Registration Date: 2018-09-07

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	235
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1362184.880326
FMO2-HF: Nuclear repulsion	1303809.101835
FMO2-HF: Total energy	-58375.778491
FMO2-MP2: Total energy	-58543.810221

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:148:ACE)

Summations of interaction energy for fragment #1(A:148: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.
1.954	3.41	0.503	-0.801	-1.158	-0.004

Interaction energy analysis for fragmet #1(A:148:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.008

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	150	ARG	1	1.005	0.997	3.850	1.264	2.054	-0.010	-0.335	-0.445	0.000
4	A	151	LEU	0	0.057	0.025	3.693	-0.020	0.199	0.004	-0.051	-0.172	0.000
5	A	152	ALA	0	0.052	0.030	4.718	0.118	0.160	-0.001	-0.008	-0.033	0.000
6	A	153	ALA	0	0.041	0.027	6.541	0.197	0.197	0.000	0.000	0.000	0.000
7	A	154	LEU	0	-0.030	-0.019	8.692	0.106	0.106	0.000	0.000	0.000	0.000
8	A	155	SER	0	0.022	-0.002	8.252	0.092	0.092	0.000	0.000	0.000	0.000
9	A	156	ILE	0	0.028	0.018	10.586	0.037	0.037	0.000	0.000	0.000	0.000
10	A	157	LEU	0	-0.029	0.011	12.599	0.040	0.040	0.000	0.000	0.000	0.000
11	A	158	VAL	0	-0.031	-0.011	13.464	0.024	0.024	0.000	0.000	0.000	0.000
12	A	159	GLY	0	0.066	0.039	15.283	0.023	0.023	0.000	0.000	0.000	0.000
13	A	160	ALA	0	-0.047	-0.022	12.371	0.019	0.019	0.000	0.000	0.000	0.000
14	A	161	VAL	0	-0.016	-0.010	10.089	0.029	0.029	0.000	0.000	0.000	0.000
15	A	162	GLY	0	0.024	0.017	13.240	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	163	ALA	0	-0.018	-0.010	13.251	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	164	THR	0	0.002	-0.015	14.921	0.032	0.032	0.000	0.000	0.000	0.000
18	A	165	GLY	0	0.036	0.025	16.287	-0.046	-0.046	0.000	0.000	0.000	0.000
19	A	166	PRO	0	0.038	0.032	18.879	0.023	0.023	0.000	0.000	0.000	0.000
20	A	167	GLY	0	0.062	0.018	22.068	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	168	VAL	0	-0.041	-0.018	24.582	0.007	0.007	0.000	0.000	0.000	0.000
22	A	169	MET	0	-0.005	0.006	26.848	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	170	ILE	0	-0.010	0.000	29.288	0.003	0.003	0.000	0.000	0.000	0.000
24	A	171	THR	0	0.026	0.023	32.112	0.002	0.002	0.000	0.000	0.000	0.000
25	A	172	ILE	0	-0.017	-0.008	34.829	0.000	0.000	0.000	0.000	0.000	0.000
26	A	173	ASP	-1	-0.810	-0.875	37.330	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	174	ASP	-1	-0.733	-0.871	40.539	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	175	PRO	0	0.020	0.011	42.591	0.002	0.002	0.000	0.000	0.000	0.000
29	A	176	GLY	0	-0.049	0.015	45.860	0.001	0.001	0.000	0.000	0.000	0.000
30	A	177	PRO	0	-0.039	-0.014	43.744	0.001	0.001	0.000	0.000	0.000	0.000
31	A	178	GLY	0	0.013	-0.027	44.485	0.001	0.001	0.000	0.000	0.000	0.000
32	A	179	VAL	0	-0.051	-0.021	38.539	0.000	0.000	0.000	0.000	0.000	0.000
33	A	180	ALA	0	0.045	0.018	40.812	0.001	0.001	0.000	0.000	0.000	0.000
34	A	181	PRO	0	0.020	-0.005	37.280	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	182	GLU	-1	-0.872	-0.933	36.524	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	183	VAL	0	0.032	0.027	37.264	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	184	MET	0	0.003	0.004	32.433	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	185	ILE	0	-0.040	-0.021	32.575	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	186	ASP	-1	-0.812	-0.895	32.568	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	187	VAL	0	-0.020	-0.005	30.806	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	188	ILE	0	-0.022	-0.009	27.195	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	189	ASN	0	0.008	-0.013	28.489	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	190	GLU	-1	-0.697	-0.817	30.204	-0.054	-0.054	0.000	0.000	0.000	0.000
44	A	191	LEU	0	-0.023	-0.017	26.846	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	192	ARG	1	0.834	0.911	24.846	0.050	0.050	0.000	0.000	0.000	0.000
46	A	193	ALA	0	0.007	0.013	26.213	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	194	ALA	0	-0.034	-0.006	28.157	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	195	GLY	0	0.026	0.021	24.211	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	196	ALA	0	-0.013	0.004	22.435	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	197	GLU	-1	-0.844	-0.902	17.467	-0.253	-0.253	0.000	0.000	0.000	0.000
51	A	198	ALA	0	-0.018	-0.015	17.676	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	199	ILE	0	0.021	0.010	19.717	0.002	0.002	0.000	0.000	0.000	0.000
53	A	200	GLN	0	-0.011	-0.015	22.224	0.000	0.000	0.000	0.000	0.000	0.000
54	A	201	ILE	0	0.012	0.006	24.370	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	202	ASN	0	0.026	0.023	26.653	0.006	0.006	0.000	0.000	0.000	0.000
56	A	203	ASP	-1	-0.708	-0.836	29.641	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	204	ALA	0	-0.031	-0.016	32.182	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	205	HIS	0	-0.036	-0.009	33.038	0.001	0.001	0.000	0.000	0.000	0.000
59	A	206	ARG	1	0.833	0.911	29.884	0.013	0.013	0.000	0.000	0.000	0.000
60	A	207	SER	0	0.039	0.014	25.468	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	208	VAL	0	-0.039	-0.014	25.489	0.007	0.007	0.000	0.000	0.000	0.000
62	A	209	ARG	1	0.779	0.884	15.472	0.094	0.094	0.000	0.000	0.000	0.000
63	A	210	VAL	0	0.028	0.016	22.555	0.009	0.009	0.000	0.000	0.000	0.000
64	A	211	GLY	0	0.043	0.012	21.577	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	212	VAL	0	0.016	0.012	22.170	0.002	0.002	0.000	0.000	0.000	0.000
66	A	213	ASP	-1	-0.782	-0.863	24.031	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	214	THR	0	-0.046	-0.035	25.727	0.002	0.002	0.000	0.000	0.000	0.000
68	A	215	TRP	0	0.010	0.014	27.476	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	216	VAL	0	0.028	-0.001	31.255	0.000	0.000	0.000	0.000	0.000	0.000
70	A	217	VAL	0	0.015	0.018	33.840	0.000	0.000	0.000	0.000	0.000	0.000
71	A	218	GLY	0	0.012	0.010	37.263	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	219	VAL	0	-0.001	-0.009	40.064	0.000	0.000	0.000	0.000	0.000	0.000
73	A	220	PRO	0	0.017	0.015	41.358	0.000	0.000	0.000	0.000	0.000	0.000
74	A	221	GLY	0	0.023	0.004	41.551	0.002	0.002	0.000	0.000	0.000	0.000
75	A	222	SER	0	-0.040	-0.015	39.470	0.001	0.001	0.000	0.000	0.000	0.000
76	A	223	LEU	0	0.038	0.039	35.890	0.001	0.001	0.000	0.000	0.000	0.000
77	A	224	THR	0	-0.018	-0.019	33.796	0.001	0.001	0.000	0.000	0.000	0.000
78	A	225	VAL	0	0.037	0.009	28.967	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	226	ASP	-1	-0.709	-0.817	26.479	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	227	THR	0	-0.073	-0.043	29.094	0.005	0.005	0.000	0.000	0.000	0.000
81	A	228	LYS	1	0.879	0.954	25.837	0.007	0.007	0.000	0.000	0.000	0.000
82	A	229	VAL	0	0.002	0.011	31.855	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	230	LEU	0	-0.067	-0.012	30.850	0.000	0.000	0.000	0.000	0.000	0.000
84	A	231	SER	0	0.001	-0.006	35.193	0.001	0.001	0.000	0.000	0.000	0.000
85	A	232	PRO	0	-0.039	0.027	37.183	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	233	PRO	0	0.034	0.007	37.419	0.002	0.002	0.000	0.000	0.000	0.000
87	A	234	TYR	0	-0.017	-0.037	33.480	0.001	0.001	0.000	0.000	0.000	0.000
88	A	235	SER	0	-0.005	-0.004	30.150	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	236	ILE	0	-0.014	-0.009	27.863	0.001	0.001	0.000	0.000	0.000	0.000
90	A	237	LEU	0	-0.022	0.001	24.279	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	238	ALA	0	0.029	-0.003	23.553	0.001	0.001	0.000	0.000	0.000	0.000
92	A	239	ILE	0	-0.019	0.013	17.983	0.001	0.001	0.000	0.000	0.000	0.000
93	A	240	GLY	0	0.035	-0.001	21.506	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	241	ASP	-1	-0.784	-0.884	22.645	-0.127	-0.127	0.000	0.000	0.000	0.000
95	A	242	PRO	0	-0.034	-0.008	24.924	0.012	0.012	0.000	0.000	0.000	0.000
96	A	243	PRO	0	0.040	0.023	27.710	0.010	0.010	0.000	0.000	0.000	0.000
97	A	244	THR	0	-0.010	-0.023	28.003	0.010	0.010	0.000	0.000	0.000	0.000
98	A	245	LEU	0	-0.029	-0.005	24.748	0.008	0.008	0.000	0.000	0.000	0.000
99	A	246	ALA	0	0.008	-0.002	29.310	0.007	0.007	0.000	0.000	0.000	0.000
100	A	247	ALA	0	-0.022	-0.012	32.517	0.007	0.007	0.000	0.000	0.000	0.000
101	A	248	ALA	0	0.010	0.007	31.590	0.005	0.005	0.000	0.000	0.000	0.000
102	A	249	MET	0	-0.018	-0.003	31.521	0.006	0.006	0.000	0.000	0.000	0.000
103	A	250	ASN	0	-0.056	-0.025	34.986	0.007	0.007	0.000	0.000	0.000	0.000
104	A	251	ILE	0	-0.018	0.026	35.406	0.002	0.002	0.000	0.000	0.000	0.000
105	A	252	PRO	0	0.006	-0.004	39.027	0.001	0.001	0.000	0.000	0.000	0.000
106	A	253	GLY	0	-0.017	-0.015	41.729	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	254	GLY	0	0.035	0.041	38.632	0.001	0.001	0.000	0.000	0.000	0.000
108	A	255	ALA	0	0.002	-0.018	36.149	0.003	0.003	0.000	0.000	0.000	0.000
109	A	256	GLN	0	0.014	0.000	38.109	0.004	0.004	0.000	0.000	0.000	0.000
110	A	257	ASP	-1	-0.791	-0.892	39.483	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	258	GLY	0	0.025	0.016	41.559	0.003	0.003	0.000	0.000	0.000	0.000
112	A	259	VAL	0	0.008	0.005	38.653	0.002	0.002	0.000	0.000	0.000	0.000
113	A	260	LYS	1	0.843	0.938	41.976	0.039	0.039	0.000	0.000	0.000	0.000
114	A	261	ARG	1	0.912	0.975	44.200	0.029	0.029	0.000	0.000	0.000	0.000
115	A	262	VAL	0	-0.039	0.004	44.027	0.002	0.002	0.000	0.000	0.000	0.000
116	A	263	GLY	0	0.037	0.041	47.066	0.001	0.001	0.000	0.000	0.000	0.000
117	A	264	GLY	0	0.062	0.053	43.249	0.000	0.000	0.000	0.000	0.000	0.000
118	A	265	ARG	1	0.930	0.972	41.801	0.032	0.032	0.000	0.000	0.000	0.000
119	A	266	MET	0	0.007	0.013	35.604	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	267	VAL	0	-0.027	0.003	36.020	0.001	0.001	0.000	0.000	0.000	0.000
121	A	268	VAL	0	0.005	0.002	32.409	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	269	GLN	0	-0.061	-0.028	30.983	0.006	0.006	0.000	0.000	0.000	0.000
123	A	270	GLN	0	0.023	0.003	29.464	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	271	ALA	0	0.023	0.018	26.606	0.006	0.006	0.000	0.000	0.000	0.000
125	A	272	ASP	-1	-0.827	-0.905	24.920	-0.128	-0.128	0.000	0.000	0.000	0.000
126	A	273	ARG	1	0.774	0.868	20.055	0.111	0.111	0.000	0.000	0.000	0.000
127	A	274	VAL	0	-0.009	0.019	21.780	0.017	0.017	0.000	0.000	0.000	0.000
128	A	275	ASP	-1	-0.771	-0.857	19.636	-0.147	-0.147	0.000	0.000	0.000	0.000
129	A	276	VAL	0	-0.009	0.010	18.797	0.018	0.018	0.000	0.000	0.000	0.000
130	A	277	THR	0	-0.001	-0.005	17.945	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	278	ALA	0	-0.012	0.014	19.035	0.015	0.015	0.000	0.000	0.000	0.000
132	A	279	LEU	0	-0.010	0.003	15.924	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	280	ARG	1	0.754	0.863	18.538	0.024	0.024	0.000	0.000	0.000	0.000
134	A	281	GLN	0	-0.015	-0.017	19.503	0.020	0.020	0.000	0.000	0.000	0.000
135	A	282	PRO	0	-0.023	0.019	19.191	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	283	LYS	1	0.914	0.935	22.099	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	284	GLN	0	-0.008	-0.002	23.729	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	285	HIS	0	-0.033	-0.025	21.433	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	286	GLN	0	-0.005	-0.005	25.272	0.006	0.006	0.000	0.000	0.000	0.000
140	A	287	TYR	0	0.024	0.000	27.590	0.003	0.003	0.000	0.000	0.000	0.000
141	A	288	ALA	0	0.027	0.028	23.702	0.003	0.003	0.000	0.000	0.000	0.000
142	A	289	GLN	0	0.013	-0.001	21.676	0.008	0.008	0.000	0.000	0.000	0.000
143	A	290	PRO	0	-0.017	-0.006	16.759	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	291	VAL	0	0.016	0.007	17.912	0.003	0.003	0.000	0.000	0.000	0.000
145	A	292	NME	0	0.013	0.014	16.354	0.012	0.012	0.000	0.000	0.000	0.000
146	A	1	HOH	0	0.041	0.021	22.293	0.004	0.004	0.000	0.000	0.000	0.000
147	A	2	HOH	0	0.000	-0.011	41.482	0.000	0.000	0.000	0.000	0.000	0.000
148	A	3	HOH	0	0.008	0.006	19.633	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	7	HOH	0	0.002	-0.002	33.041	0.002	0.002	0.000	0.000	0.000	0.000
150	A	8	HOH	0	0.035	0.062	26.209	0.003	0.003	0.000	0.000	0.000	0.000
151	A	11	HOH	0	0.023	0.000	41.481	0.000	0.000	0.000	0.000	0.000	0.000
152	A	14	HOH	0	0.006	-0.006	20.253	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	15	HOH	0	0.023	0.018	33.944	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	16	HOH	0	-0.007	-0.004	23.972	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	18	HOH	0	0.011	0.006	41.132	0.001	0.001	0.000	0.000	0.000	0.000
156	A	19	HOH	0	0.005	0.017	40.446	0.000	0.000	0.000	0.000	0.000	0.000
157	A	23	HOH	0	0.037	0.022	43.165	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	24	HOH	0	-0.004	-0.007	20.770	0.004	0.004	0.000	0.000	0.000	0.000
159	A	25	HOH	0	0.024	0.016	28.701	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	26	HOH	0	0.026	0.019	38.008	0.000	0.000	0.000	0.000	0.000	0.000
161	A	27	HOH	0	-0.015	-0.022	22.057	0.004	0.004	0.000	0.000	0.000	0.000
162	A	30	HOH	0	-0.018	-0.023	44.923	0.000	0.000	0.000	0.000	0.000	0.000
163	A	31	HOH	0	-0.006	-0.016	17.012	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	32	HOH	0	0.003	-0.002	16.970	0.007	0.007	0.000	0.000	0.000	0.000
165	A	33	HOH	0	-0.025	-0.015	39.168	0.001	0.001	0.000	0.000	0.000	0.000
166	A	36	HOH	0	0.032	0.033	2.960	0.410	0.815	0.510	-0.407	-0.508	-0.004
167	A	37	HOH	0	-0.024	-0.019	18.760	0.006	0.006	0.000	0.000	0.000	0.000
168	A	38	HOH	0	-0.021	-0.018	28.098	0.001	0.001	0.000	0.000	0.000	0.000
169	A	40	HOH	0	-0.015	-0.012	16.502	0.009	0.009	0.000	0.000	0.000	0.000
170	A	41	HOH	0	-0.087	-0.094	27.131	0.000	0.000	0.000	0.000	0.000	0.000
171	A	44	HOH	0	-0.004	-0.011	35.111	0.000	0.000	0.000	0.000	0.000	0.000
172	A	45	HOH	0	-0.025	-0.020	36.493	0.002	0.002	0.000	0.000	0.000	0.000
173	A	48	HOH	0	-0.033	-0.032	18.389	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	49	HOH	0	-0.018	-0.003	33.618	0.001	0.001	0.000	0.000	0.000	0.000
175	A	52	HOH	0	0.029	0.027	35.128	0.001	0.001	0.000	0.000	0.000	0.000
176	A	53	HOH	0	0.008	-0.004	22.657	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	54	HOH	0	-0.035	-0.024	34.535	0.000	0.000	0.000	0.000	0.000	0.000
178	A	56	HOH	0	-0.031	-0.022	39.695	0.001	0.001	0.000	0.000	0.000	0.000
179	A	58	HOH	0	0.032	0.019	33.994	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	59	HOH	0	-0.034	-0.019	29.966	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	62	HOH	0	-0.024	-0.021	43.956	0.000	0.000	0.000	0.000	0.000	0.000
182	A	68	HOH	0	-0.082	-0.056	20.402	0.005	0.005	0.000	0.000	0.000	0.000
183	A	70	HOH	0	-0.034	-0.027	26.953	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	71	HOH	0	-0.008	-0.016	34.587	0.000	0.000	0.000	0.000	0.000	0.000
185	A	72	HOH	0	-0.016	-0.004	18.820	0.000	0.000	0.000	0.000	0.000	0.000
186	A	74	HOH	0	-0.043	-0.045	32.286	0.001	0.001	0.000	0.000	0.000	0.000
187	A	75	HOH	0	-0.038	-0.033	45.726	0.000	0.000	0.000	0.000	0.000	0.000
188	A	76	HOH	0	-0.064	-0.039	22.846	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	84	HOH	0	-0.027	-0.019	29.492	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	85	HOH	0	-0.001	0.015	39.106	0.000	0.000	0.000	0.000	0.000	0.000
191	A	86	HOH	0	0.028	0.020	21.642	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	87	HOH	0	-0.039	-0.021	27.241	0.002	0.002	0.000	0.000	0.000	0.000
193	A	88	HOH	0	0.052	0.033	28.481	0.001	0.001	0.000	0.000	0.000	0.000
194	A	93	HOH	0	-0.016	-0.007	37.032	0.000	0.000	0.000	0.000	0.000	0.000
195	A	99	HOH	0	-0.019	-0.018	36.611	0.001	0.001	0.000	0.000	0.000	0.000
196	A	100	HOH	0	-0.039	-0.036	31.702	0.001	0.001	0.000	0.000	0.000	0.000
197	A	101	HOH	0	-0.010	-0.009	42.249	0.001	0.001	0.000	0.000	0.000	0.000
198	A	108	HOH	0	-0.026	-0.019	37.252	0.001	0.001	0.000	0.000	0.000	0.000
199	A	118	HOH	0	-0.021	-0.019	30.393	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	119	HOH	0	-0.015	-0.017	37.843	0.000	0.000	0.000	0.000	0.000	0.000
201	A	124	HOH	0	-0.047	-0.045	36.615	0.000	0.000	0.000	0.000	0.000	0.000
202	A	125	HOH	0	-0.044	-0.042	44.233	0.001	0.001	0.000	0.000	0.000	0.000
203	A	127	HOH	0	-0.003	-0.009	35.303	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	301	HOH	0	-0.027	-0.011	16.703	0.008	0.008	0.000	0.000	0.000	0.000
205	A	303	HOH	0	0.018	0.010	13.751	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	304	HOH	0	0.051	0.030	21.473	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	305	HOH	0	-0.042	-0.031	48.287	0.000	0.000	0.000	0.000	0.000	0.000
208	A	306	HOH	0	0.001	0.007	27.857	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	307	HOH	0	0.000	-0.005	45.869	0.000	0.000	0.000	0.000	0.000	0.000
210	A	308	HOH	0	-0.021	-0.021	41.179	0.001	0.001	0.000	0.000	0.000	0.000
211	A	310	HOH	0	0.018	0.003	36.521	0.001	0.001	0.000	0.000	0.000	0.000
212	A	311	HOH	0	-0.038	-0.020	24.548	0.000	0.000	0.000	0.000	0.000	0.000
213	A	312	HOH	0	-0.048	-0.033	46.146	0.000	0.000	0.000	0.000	0.000	0.000
214	A	313	HOH	0	-0.028	-0.024	22.983	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	314	HOH	0	-0.051	-0.036	43.662	0.000	0.000	0.000	0.000	0.000	0.000
216	A	315	HOH	0	-0.047	-0.037	39.100	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	317	HOH	0	-0.041	-0.022	37.376	0.001	0.001	0.000	0.000	0.000	0.000
218	A	318	HOH	0	-0.048	-0.042	44.600	0.000	0.000	0.000	0.000	0.000	0.000
219	A	319	HOH	0	-0.025	-0.018	9.261	0.041	0.041	0.000	0.000	0.000	0.000
220	A	320	HOH	0	0.031	0.023	34.744	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	321	HOH	0	-0.027	-0.018	23.882	0.003	0.003	0.000	0.000	0.000	0.000
222	A	322	HOH	0	-0.030	-0.034	22.846	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	323	HOH	0	-0.046	-0.030	45.857	0.001	0.001	0.000	0.000	0.000	0.000
224	A	324	HOH	0	-0.047	-0.037	45.085	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	326	HOH	0	-0.042	-0.030	10.636	0.024	0.024	0.000	0.000	0.000	0.000
226	A	327	HOH	0	0.027	0.023	23.762	0.002	0.002	0.000	0.000	0.000	0.000
227	A	329	HOH	0	-0.034	-0.023	37.172	0.000	0.000	0.000	0.000	0.000	0.000
228	A	330	HOH	0	-0.034	-0.035	40.790	0.001	0.001	0.000	0.000	0.000	0.000
229	A	331	HOH	0	-0.060	-0.057	17.697	0.007	0.007	0.000	0.000	0.000	0.000
230	A	332	HOH	0	-0.039	-0.036	34.416	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	333	HOH	0	-0.020	-0.024	47.887	0.000	0.000	0.000	0.000	0.000	0.000
232	A	335	HOH	0	-0.025	-0.024	29.364	0.000	0.000	0.000	0.000	0.000	0.000
233	A	337	HOH	0	-0.055	-0.029	18.487	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	339	HOH	0	-0.012	-0.009	23.519	0.002	0.002	0.000	0.000	0.000	0.000
235	B	22	HOH	0	0.007	0.004	24.362	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:148:ACE)