FMO DATABASE

FMODB ID: PL7J9

Calculation Name: 3G3P-A-Xray28

Preferred Name:

Target Type:

Ligand Name: norleucine

ligand 3-letter code: NLE

PDB ID: 3G3P

Chain ID: A

ChEMBL ID:

UniProt ID: Q9A5I0

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	202
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-829497.98374
FMO2-HF: Nuclear repulsion	786439.020306
FMO2-HF: Total energy	-43058.963435
FMO2-MP2: Total energy	-43179.429207

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:37:ACE)

Summations of interaction energy for fragment #1(A:37: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.
1.973	2.459	0	-0.213	-0.273	0.001

Interaction energy analysis for fragmet #1(A:37:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / 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].	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	39	SER	0	-0.032	0.011	3.850	1.006	1.492	-0.213	-0.273	0.001
4	A	40	LEU	0	0.050	0.033	6.322	0.290	0.290	0.000	0.000	0.000
5	A	41	TYR	0	0.030	0.013	8.650	-0.228	-0.228	0.000	0.000	0.000
6	A	42	ARG	1	0.848	0.928	12.559	0.443	0.443	0.000	0.000	0.000
7	A	43	VAL	0	0.011	0.002	15.936	-0.006	-0.006	0.000	0.000	0.000
8	A	44	LEU	0	-0.034	-0.019	19.028	0.018	0.018	0.000	0.000	0.000
9	A	45	ILE	0	0.034	0.014	21.762	0.002	0.002	0.000	0.000	0.000
10	A	46	LEU	0	0.002	-0.002	24.022	0.000	0.000	0.000	0.000	0.000
11	A	47	ASN	0	0.015	0.023	27.419	0.005	0.005	0.000	0.000	0.000
12	A	48	ASP	-1	-0.793	-0.876	31.056	-0.101	-0.101	0.000	0.000	0.000
13	A	49	ASP	-1	-0.878	-0.922	33.918	-0.075	-0.075	0.000	0.000	0.000
14	A	50	TYR	0	-0.041	-0.015	36.584	0.006	0.006	0.000	0.000	0.000
15	A	51	THR	0	-0.054	-0.044	33.428	0.003	0.003	0.000	0.000	0.000
16	A	52	PRO	0	0.005	0.024	36.394	-0.001	-0.001	0.000	0.000	0.000
17	A	53	ALA	0	0.096	0.039	35.855	-0.005	-0.005	0.000	0.000	0.000
18	A	54	GLU	-1	-0.859	-0.921	35.583	-0.070	-0.070	0.000	0.000	0.000
19	A	55	PHE	0	0.019	0.015	32.426	-0.003	-0.003	0.000	0.000	0.000
20	A	56	VAL	0	0.025	0.013	30.243	-0.006	-0.006	0.000	0.000	0.000
21	A	57	VAL	0	-0.032	-0.012	31.234	-0.007	-0.007	0.000	0.000	0.000
22	A	58	TYR	0	0.024	0.020	32.459	-0.005	-0.005	0.000	0.000	0.000
23	A	59	VAL	0	-0.027	-0.008	28.025	-0.004	-0.004	0.000	0.000	0.000
24	A	60	LEU	0	-0.010	-0.012	26.381	-0.009	-0.009	0.000	0.000	0.000
25	A	61	GLU	-1	-0.797	-0.870	28.162	-0.085	-0.085	0.000	0.000	0.000
26	A	62	ARG	1	0.855	0.942	29.901	0.092	0.092	0.000	0.000	0.000
27	A	63	PHE	0	-0.035	-0.021	25.875	0.000	0.000	0.000	0.000	0.000
28	A	64	PHE	0	0.000	-0.007	21.562	-0.016	-0.016	0.000	0.000	0.000
29	A	65	ASN	0	-0.044	-0.001	24.519	0.007	0.007	0.000	0.000	0.000
30	A	66	LYS	1	0.843	0.956	23.050	0.165	0.165	0.000	0.000	0.000
31	A	67	SER	0	0.081	0.029	28.620	0.004	0.004	0.000	0.000	0.000
32	A	68	ARG	1	1.022	1.020	31.905	0.056	0.056	0.000	0.000	0.000
33	A	69	GLU	-1	-0.840	-0.868	33.998	-0.068	-0.068	0.000	0.000	0.000
34	A	70	ASP	-1	-0.755	-0.839	28.690	-0.102	-0.102	0.000	0.000	0.000
35	A	71	ALA	0	-0.011	-0.003	29.906	-0.007	-0.007	0.000	0.000	0.000
36	A	72	THR	0	0.016	-0.003	30.995	-0.001	-0.001	0.000	0.000	0.000
37	A	73	ARG	1	0.921	0.980	25.899	0.118	0.118	0.000	0.000	0.000
38	A	74	ILE	0	-0.049	-0.028	25.640	-0.003	-0.003	0.000	0.000	0.000
39	A	75	MET	0	-0.008	0.014	28.913	-0.003	-0.003	0.000	0.000	0.000
40	A	76	LEU	0	0.033	0.003	31.540	0.001	0.001	0.000	0.000	0.000
41	A	77	HIS	0	-0.012	0.016	26.453	-0.007	-0.007	0.000	0.000	0.000
42	A	78	VAL	0	-0.035	-0.002	27.834	-0.003	-0.003	0.000	0.000	0.000
43	A	79	HIS	0	0.017	0.005	29.766	-0.003	-0.003	0.000	0.000	0.000
44	A	80	GLN	0	-0.019	-0.001	32.702	0.001	0.001	0.000	0.000	0.000
45	A	81	ASN	0	-0.039	-0.028	28.137	0.003	0.003	0.000	0.000	0.000
46	A	82	GLY	0	0.067	0.048	28.713	-0.004	-0.004	0.000	0.000	0.000
47	A	83	VAL	0	-0.007	-0.008	23.173	-0.008	-0.008	0.000	0.000	0.000
48	A	84	GLY	0	0.042	0.037	25.137	0.008	0.008	0.000	0.000	0.000
49	A	85	VAL	0	-0.071	-0.025	19.434	-0.014	-0.014	0.000	0.000	0.000
50	A	86	CYS	0	0.018	0.015	21.693	0.019	0.019	0.000	0.000	0.000
51	A	87	GLY	0	0.034	0.011	19.869	0.021	0.021	0.000	0.000	0.000
52	A	88	VAL	0	-0.074	-0.018	13.625	-0.029	-0.029	0.000	0.000	0.000
53	A	89	TYR	0	-0.013	-0.011	14.680	0.050	0.050	0.000	0.000	0.000
54	A	90	THR	0	0.066	0.020	10.922	-0.095	-0.095	0.000	0.000	0.000
55	A	91	TYR	0	-0.004	-0.007	10.619	0.033	0.033	0.000	0.000	0.000
56	A	92	GLU	-1	-0.787	-0.882	12.498	-0.409	-0.409	0.000	0.000	0.000
57	A	93	VAL	0	-0.015	0.006	15.244	0.055	0.055	0.000	0.000	0.000
58	A	94	ALA	0	-0.011	-0.011	15.206	0.041	0.041	0.000	0.000	0.000
59	A	95	GLU	-1	-0.754	-0.883	16.111	-0.276	-0.276	0.000	0.000	0.000
60	A	96	THR	0	-0.021	-0.003	18.505	0.042	0.042	0.000	0.000	0.000
61	A	97	LYS	1	0.820	0.905	20.277	0.205	0.205	0.000	0.000	0.000
62	A	98	VAL	0	0.027	0.007	19.654	0.021	0.021	0.000	0.000	0.000
63	A	99	ALA	0	-0.022	-0.006	22.417	0.020	0.020	0.000	0.000	0.000
64	A	100	GLN	0	0.026	0.037	24.561	0.014	0.014	0.000	0.000	0.000
65	A	101	VAL	0	0.054	0.029	25.356	0.015	0.015	0.000	0.000	0.000
66	A	102	ILE	0	-0.021	0.001	25.903	0.012	0.012	0.000	0.000	0.000
67	A	103	ASP	-1	-0.756	-0.853	28.437	-0.089	-0.089	0.000	0.000	0.000
68	A	104	SER	0	0.003	0.003	30.279	0.011	0.011	0.000	0.000	0.000
69	A	105	ALA	0	-0.002	0.003	31.182	0.008	0.008	0.000	0.000	0.000
70	A	106	ARG	1	0.860	0.937	29.830	0.119	0.119	0.000	0.000	0.000
71	A	107	ARG	1	0.835	0.910	32.881	0.093	0.093	0.000	0.000	0.000
72	A	108	HIS	0	-0.106	-0.048	35.352	0.008	0.008	0.000	0.000	0.000
73	A	109	GLN	0	-0.055	-0.011	37.623	0.003	0.003	0.000	0.000	0.000
74	A	110	HIS	0	0.037	0.021	34.726	0.007	0.007	0.000	0.000	0.000
75	A	111	PRO	0	0.016	0.016	33.830	-0.005	-0.005	0.000	0.000	0.000
76	A	112	LEU	0	0.016	0.020	29.143	-0.006	-0.006	0.000	0.000	0.000
77	A	113	GLN	0	-0.005	0.020	26.845	-0.005	-0.005	0.000	0.000	0.000
78	A	114	CYS	0	-0.078	-0.025	23.471	-0.006	-0.006	0.000	0.000	0.000
79	A	115	THR	0	0.066	0.028	20.312	-0.003	-0.003	0.000	0.000	0.000
80	A	116	MET	0	0.005	0.009	14.460	0.008	0.008	0.000	0.000	0.000
81	A	117	GLU	-1	-0.837	-0.864	14.940	-0.309	-0.309	0.000	0.000	0.000
82	A	118	LYS	1	0.902	0.955	8.256	0.788	0.788	0.000	0.000	0.000
83	A	119	ASP	-2	-1.215	-1.707	10.603	-1.021	-1.021	0.000	0.000	0.000
84	A	1	MG2	2	1.196	1.826	11.758	1.024	1.024	0.000	0.000	0.000
85	A	2	HOH	0	0.003	-0.013	30.059	-0.002	-0.002	0.000	0.000	0.000
86	A	3	HOH	0	-0.021	-0.015	29.549	0.001	0.001	0.000	0.000	0.000
87	A	5	HOH	0	-0.014	-0.031	28.145	-0.001	-0.001	0.000	0.000	0.000
88	A	6	HOH	0	0.037	0.008	33.572	0.000	0.000	0.000	0.000	0.000
89	A	8	HOH	0	0.008	0.004	38.807	-0.002	-0.002	0.000	0.000	0.000
90	A	9	HOH	0	-0.017	-0.014	37.125	-0.001	-0.001	0.000	0.000	0.000
91	A	10	HOH	0	0.016	0.012	38.742	-0.001	-0.001	0.000	0.000	0.000
92	A	11	HOH	0	0.042	0.029	22.228	-0.002	-0.002	0.000	0.000	0.000
93	A	13	HOH	0	0.014	0.014	21.061	-0.009	-0.009	0.000	0.000	0.000
94	A	15	HOH	0	0.007	0.005	8.512	0.133	0.133	0.000	0.000	0.000
95	A	17	HOH	0	0.029	0.019	35.057	0.000	0.000	0.000	0.000	0.000
96	A	18	HOH	0	-0.006	-0.015	32.816	-0.003	-0.003	0.000	0.000	0.000
97	A	20	HOH	0	0.008	0.005	37.953	0.000	0.000	0.000	0.000	0.000
98	A	22	HOH	0	-0.002	-0.010	15.029	-0.023	-0.023	0.000	0.000	0.000
99	A	27	HOH	0	0.009	-0.003	24.675	0.004	0.004	0.000	0.000	0.000
100	A	28	HOH	0	-0.035	-0.035	36.916	0.000	0.000	0.000	0.000	0.000
101	A	29	HOH	0	-0.004	-0.015	24.432	-0.005	-0.005	0.000	0.000	0.000
102	A	33	HOH	0	-0.010	-0.002	29.672	-0.004	-0.004	0.000	0.000	0.000
103	A	120	HOH	0	-0.022	-0.023	21.233	0.009	0.009	0.000	0.000	0.000
104	A	122	HOH	0	-0.051	-0.039	37.148	0.002	0.002	0.000	0.000	0.000
105	A	124	HOH	0	0.050	0.028	18.737	0.003	0.003	0.000	0.000	0.000
106	A	125	HOH	0	-0.048	-0.034	32.162	0.001	0.001	0.000	0.000	0.000
107	A	126	HOH	0	-0.039	-0.026	40.317	0.001	0.001	0.000	0.000	0.000
108	A	127	HOH	0	-0.069	-0.052	19.081	0.004	0.004	0.000	0.000	0.000
109	A	128	HOH	0	-0.025	-0.019	19.565	0.006	0.006	0.000	0.000	0.000
110	A	129	HOH	0	-0.029	-0.017	14.976	0.017	0.017	0.000	0.000	0.000
111	A	130	HOH	0	0.019	0.011	30.613	0.003	0.003	0.000	0.000	0.000
112	A	131	HOH	0	-0.004	-0.011	39.230	0.000	0.000	0.000	0.000	0.000
113	A	133	HOH	0	-0.020	-0.015	40.473	0.001	0.001	0.000	0.000	0.000
114	A	134	HOH	0	0.029	0.014	36.580	-0.002	-0.002	0.000	0.000	0.000
115	A	135	HOH	0	0.029	0.014	34.639	0.000	0.000	0.000	0.000	0.000
116	A	136	HOH	0	-0.032	-0.020	32.830	0.002	0.002	0.000	0.000	0.000
117	A	139	HOH	0	0.002	0.006	22.562	-0.004	-0.004	0.000	0.000	0.000
118	A	141	HOH	0	-0.054	-0.034	39.262	0.000	0.000	0.000	0.000	0.000
119	A	142	HOH	0	0.002	0.017	16.210	0.018	0.018	0.000	0.000	0.000
120	A	143	HOH	0	-0.019	-0.017	36.662	0.002	0.002	0.000	0.000	0.000
121	A	145	HOH	0	-0.026	-0.039	17.764	-0.003	-0.003	0.000	0.000	0.000
122	A	146	HOH	0	0.084	-0.005	9.074	0.077	0.077	0.000	0.000	0.000
123	A	147	HOH	0	0.029	0.006	22.994	0.007	0.007	0.000	0.000	0.000
124	A	148	HOH	0	-0.048	-0.027	17.990	0.012	0.012	0.000	0.000	0.000
125	A	149	HOH	0	0.023	0.011	25.669	-0.004	-0.004	0.000	0.000	0.000
126	A	150	HOH	0	-0.038	-0.023	31.799	0.000	0.000	0.000	0.000	0.000
127	A	151	HOH	0	0.019	0.004	39.818	-0.001	-0.001	0.000	0.000	0.000
128	A	153	HOH	0	-0.025	-0.015	29.682	0.003	0.003	0.000	0.000	0.000
129	A	154	HOH	0	-0.007	-0.009	18.171	0.007	0.007	0.000	0.000	0.000
130	A	156	HOH	0	0.009	0.003	37.523	0.001	0.001	0.000	0.000	0.000
131	A	158	HOH	0	-0.007	-0.006	14.506	-0.035	-0.035	0.000	0.000	0.000
132	A	159	HOH	0	-0.002	0.001	36.523	-0.001	-0.001	0.000	0.000	0.000
133	A	160	HOH	0	-0.013	-0.016	29.532	-0.002	-0.002	0.000	0.000	0.000
134	A	163	HOH	0	0.028	0.017	23.184	-0.006	-0.006	0.000	0.000	0.000
135	A	164	HOH	0	-0.016	-0.021	35.981	0.000	0.000	0.000	0.000	0.000
136	A	165	HOH	0	0.028	0.015	24.844	-0.004	-0.004	0.000	0.000	0.000
137	A	166	HOH	0	-0.031	-0.018	26.395	-0.005	-0.005	0.000	0.000	0.000
138	A	167	HOH	0	-0.023	-0.013	24.594	-0.003	-0.003	0.000	0.000	0.000
139	A	168	HOH	0	0.003	0.008	12.780	-0.025	-0.025	0.000	0.000	0.000
140	A	171	HOH	0	-0.031	-0.020	22.318	0.007	0.007	0.000	0.000	0.000
141	A	172	HOH	0	-0.014	-0.017	19.732	-0.008	-0.008	0.000	0.000	0.000
142	A	173	HOH	0	-0.032	-0.030	31.182	-0.001	-0.001	0.000	0.000	0.000
143	A	174	HOH	0	-0.003	-0.008	38.165	0.000	0.000	0.000	0.000	0.000
144	A	175	HOH	0	0.023	0.016	29.000	-0.001	-0.001	0.000	0.000	0.000
145	A	176	HOH	0	-0.018	-0.013	33.351	0.000	0.000	0.000	0.000	0.000
146	A	177	HOH	0	-0.039	-0.025	14.623	0.016	0.016	0.000	0.000	0.000
147	A	178	HOH	0	-0.018	-0.021	31.481	0.002	0.002	0.000	0.000	0.000
148	A	179	HOH	0	-0.011	-0.015	32.042	0.003	0.003	0.000	0.000	0.000
149	A	180	HOH	0	0.028	0.004	13.559	-0.043	-0.043	0.000	0.000	0.000
150	A	181	HOH	0	0.017	0.009	41.361	0.000	0.000	0.000	0.000	0.000
151	A	184	HOH	0	-0.047	-0.048	19.615	-0.005	-0.005	0.000	0.000	0.000
152	A	189	HOH	0	0.012	0.003	36.687	0.000	0.000	0.000	0.000	0.000
153	A	191	HOH	0	0.016	0.008	29.890	0.003	0.003	0.000	0.000	0.000
154	A	195	HOH	0	-0.065	-0.042	32.977	0.001	0.001	0.000	0.000	0.000
155	A	197	HOH	0	-0.055	-0.046	36.692	0.002	0.002	0.000	0.000	0.000
156	A	199	HOH	0	-0.043	-0.028	10.405	-0.014	-0.014	0.000	0.000	0.000
157	A	203	HOH	0	-0.019	-0.008	35.634	0.000	0.000	0.000	0.000	0.000
158	A	204	HOH	0	0.038	-0.013	13.266	-0.004	-0.004	0.000	0.000	0.000
159	A	205	HOH	0	-0.007	0.001	31.648	0.003	0.003	0.000	0.000	0.000
160	A	206	HOH	0	-0.035	-0.038	33.814	0.002	0.002	0.000	0.000	0.000
161	A	207	HOH	0	-0.021	-0.015	21.500	0.002	0.002	0.000	0.000	0.000
162	A	208	HOH	0	-0.028	-0.023	18.333	0.013	0.013	0.000	0.000	0.000
163	A	210	HOH	0	-0.017	-0.018	18.944	-0.010	-0.010	0.000	0.000	0.000
164	A	211	HOH	0	-0.029	-0.029	26.609	0.001	0.001	0.000	0.000	0.000
165	A	220	HOH	0	-0.028	-0.021	37.964	0.001	0.001	0.000	0.000	0.000
166	A	227	HOH	0	-0.084	-0.079	35.621	0.000	0.000	0.000	0.000	0.000
167	A	234	HOH	0	0.013	0.008	37.299	0.000	0.000	0.000	0.000	0.000
168	A	241	HOH	0	-0.037	-0.024	29.013	0.002	0.002	0.000	0.000	0.000
169	A	242	HOH	0	-0.012	-0.017	13.506	0.002	0.002	0.000	0.000	0.000
170	A	243	HOH	0	-0.052	-0.040	27.672	-0.003	-0.003	0.000	0.000	0.000
171	A	244	HOH	0	0.037	0.026	27.543	-0.001	-0.001	0.000	0.000	0.000
172	A	247	HOH	0	0.009	0.004	16.185	0.003	0.003	0.000	0.000	0.000
173	A	249	HOH	0	0.017	0.004	7.489	0.077	0.077	0.000	0.000	0.000
174	A	251	HOH	0	-0.003	-0.006	6.647	0.169	0.169	0.000	0.000	0.000
175	A	252	HOH	0	-0.007	0.004	32.966	0.003	0.003	0.000	0.000	0.000
176	A	256	HOH	0	-0.030	-0.022	26.997	0.001	0.001	0.000	0.000	0.000
177	A	261	HOH	0	0.006	0.001	25.489	-0.002	-0.002	0.000	0.000	0.000
178	A	264	HOH	0	-0.026	-0.020	36.476	0.002	0.002	0.000	0.000	0.000
179	A	265	HOH	0	-0.024	-0.010	35.258	0.002	0.002	0.000	0.000	0.000
180	A	266	HOH	0	-0.048	-0.042	34.594	0.001	0.001	0.000	0.000	0.000
181	A	267	HOH	0	0.028	0.030	32.779	0.001	0.001	0.000	0.000	0.000
182	A	269	HOH	0	0.036	0.018	39.808	-0.002	-0.002	0.000	0.000	0.000
183	A	276	HOH	0	0.047	0.036	26.218	0.004	0.004	0.000	0.000	0.000
184	A	281	HOH	0	0.029	-0.002	25.430	-0.002	-0.002	0.000	0.000	0.000
185	A	287	HOH	0	-0.034	-0.021	5.454	0.205	0.205	0.000	0.000	0.000
186	A	290	HOH	0	-0.019	-0.001	17.345	-0.010	-0.010	0.000	0.000	0.000
187	A	294	HOH	0	-0.038	-0.041	41.219	0.000	0.000	0.000	0.000	0.000
188	A	296	HOH	0	0.034	0.019	38.281	-0.001	-0.001	0.000	0.000	0.000
189	A	297	HOH	0	-0.024	-0.025	37.265	0.001	0.001	0.000	0.000	0.000
190	A	302	HOH	0	0.003	0.011	22.735	0.003	0.003	0.000	0.000	0.000
191	A	304	HOH	0	0.014	0.005	19.525	-0.001	-0.001	0.000	0.000	0.000
192	A	305	HOH	0	0.003	-0.015	6.801	-0.356	-0.356	0.000	0.000	0.000
193	B	34	HOH	0	-0.022	-0.015	28.573	-0.002	-0.002	0.000	0.000	0.000
194	B	144	HOH	0	0.068	-0.004	10.528	0.034	0.034	0.000	0.000	0.000
195	B	153	HOH	0	0.009	-0.004	32.177	-0.003	-0.003	0.000	0.000	0.000
196	B	169	HOH	0	-0.016	-0.008	24.317	-0.006	-0.006	0.000	0.000	0.000
197	B	193	HOH	0	-0.051	-0.044	24.806	0.002	0.002	0.000	0.000	0.000
198	B	198	HOH	0	-0.034	-0.024	25.366	-0.006	-0.006	0.000	0.000	0.000
199	B	214	HOH	0	0.030	0.017	34.084	-0.002	-0.002	0.000	0.000	0.000
200	B	257	HOH	0	0.026	0.020	16.145	-0.027	-0.027	0.000	0.000	0.000
201	B	275	HOH	0	-0.020	-0.023	27.027	0.003	0.003	0.000	0.000	0.000
202	B	306	HOH	0	0.023	0.012	20.787	-0.002	-0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:ACE)