FMO DATABASE

FMODB ID: XRY88

Calculation Name: 4GZC-A-Xray29

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 4GZC

Chain ID: A

ChEMBL ID:

UniProt ID: Q05785

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	211
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1495588.316641
FMO2-HF: Nuclear repulsion	1434160.754151
FMO2-HF: Total energy	-61427.562489
FMO2-MP2: Total energy	-61602.614308

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:14:ACE)

Summations of interaction energy for fragment #1(A:14: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.
-1.878	0.108	1.155	-1.67	-1.472	-0.01

Interaction energy analysis for fragmet #1(A:14:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.031

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

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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	16	TYR	0	-0.086	-0.027	3.838	-0.136	1.593	-0.015	-0.840	-0.875	-0.003
4	A	17	SER	0	0.081	0.024	5.452	0.102	0.102	0.000	0.000	0.000	0.000
5	A	18	SER	0	-0.011	-0.017	8.130	0.127	0.127	0.000	0.000	0.000	0.000
6	A	19	THR	0	0.030	-0.026	9.805	0.067	0.067	0.000	0.000	0.000	0.000
7	A	20	GLN	0	0.022	0.005	9.359	-0.117	-0.117	0.000	0.000	0.000	0.000
8	A	21	VAL	0	-0.048	-0.020	7.388	0.040	0.040	0.000	0.000	0.000	0.000
9	A	22	LEU	0	0.066	0.039	10.060	0.036	0.036	0.000	0.000	0.000	0.000
10	A	23	VAL	0	0.042	0.022	13.719	0.015	0.015	0.000	0.000	0.000	0.000
11	A	24	ARG	1	0.896	0.962	10.038	0.123	0.123	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.878	-0.946	13.355	0.125	0.125	0.000	0.000	0.000	0.000
13	A	26	ALA	0	0.026	0.023	14.716	0.004	0.004	0.000	0.000	0.000	0.000
14	A	27	THR	0	-0.025	-0.032	16.898	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	28	ALA	0	-0.030	-0.007	15.842	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	29	ASN	0	-0.036	-0.024	17.515	0.001	0.001	0.000	0.000	0.000	0.000
17	A	30	ASP	-1	-0.851	-0.925	18.774	0.066	0.066	0.000	0.000	0.000	0.000
18	A	31	SER	0	0.006	-0.013	21.582	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	32	ARG	1	0.808	0.913	16.601	-0.089	-0.089	0.000	0.000	0.000	0.000
20	A	33	THR	0	-0.008	-0.013	23.517	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	34	PRO	0	-0.007	-0.004	21.795	0.009	0.009	0.000	0.000	0.000	0.000
22	A	35	SER	0	0.041	0.025	21.417	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	36	ILE	0	0.050	0.002	23.554	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	37	ASP	-1	-0.920	-0.950	21.351	0.059	0.059	0.000	0.000	0.000	0.000
25	A	38	THR	0	0.017	0.012	18.271	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	39	LEU	0	-0.031	-0.018	20.501	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	40	ASP	-1	-0.761	-0.846	23.043	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	41	ASP	-1	-0.842	-0.903	18.472	0.032	0.032	0.000	0.000	0.000	0.000
29	A	42	LEU	0	-0.065	-0.047	16.790	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	43	ALA	0	0.011	0.003	20.162	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	44	GLN	0	0.030	0.021	22.152	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.907	0.931	13.321	0.008	0.008	0.000	0.000	0.000	0.000
33	A	46	SER	0	-0.034	-0.010	19.969	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	47	TYR	0	-0.018	-0.011	21.855	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	48	ASP	-1	-0.905	-0.926	19.035	-0.122	-0.122	0.000	0.000	0.000	0.000
36	A	49	SER	0	-0.018	-0.027	20.350	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	50	VAL	0	0.028	0.025	15.322	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	51	ASP	-1	-0.760	-0.860	15.527	-0.183	-0.183	0.000	0.000	0.000	0.000
39	A	52	PHE	0	-0.023	-0.015	17.007	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	53	PHE	0	-0.027	-0.012	18.854	0.002	0.002	0.000	0.000	0.000	0.000
41	A	54	GLU	-1	-0.765	-0.829	12.742	-0.411	-0.411	0.000	0.000	0.000	0.000
42	A	55	ILE	0	0.003	-0.012	15.748	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	56	MET	0	-0.013	0.000	17.546	0.009	0.009	0.000	0.000	0.000	0.000
44	A	57	ASP	-1	-0.712	-0.798	16.901	-0.244	-0.244	0.000	0.000	0.000	0.000
45	A	58	MET	0	-0.120	-0.041	11.785	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	59	LEU	0	-0.008	-0.016	16.702	0.022	0.022	0.000	0.000	0.000	0.000
47	A	60	ASP	-1	-0.811	-0.893	20.085	-0.122	-0.122	0.000	0.000	0.000	0.000
48	A	61	LYS	1	0.943	0.991	14.327	0.255	0.255	0.000	0.000	0.000	0.000
49	A	62	ARG	1	0.825	0.914	14.429	0.101	0.101	0.000	0.000	0.000	0.000
50	A	63	LEU	0	0.025	0.010	20.556	0.017	0.017	0.000	0.000	0.000	0.000
51	A	64	ASN	0	-0.013	0.015	23.224	0.019	0.019	0.000	0.000	0.000	0.000
52	A	65	ASP	-1	-0.831	-0.894	21.234	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	66	LYS	1	0.899	0.928	23.968	0.069	0.069	0.000	0.000	0.000	0.000
54	A	67	GLY	0	0.018	0.012	26.108	0.001	0.001	0.000	0.000	0.000	0.000
55	A	68	LYS	1	0.980	0.976	24.833	0.016	0.016	0.000	0.000	0.000	0.000
56	A	69	TYR	0	-0.069	-0.030	20.438	0.008	0.008	0.000	0.000	0.000	0.000
57	A	70	TRP	0	0.068	0.040	23.622	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	71	ARG	1	0.898	0.945	23.289	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	72	HIS	0	-0.026	-0.005	18.095	0.008	0.008	0.000	0.000	0.000	0.000
60	A	73	VAL	0	0.009	0.024	21.677	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	74	ALA	0	0.009	-0.003	24.725	0.000	0.000	0.000	0.000	0.000	0.000
62	A	75	LYS	1	0.818	0.924	20.425	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	76	SER	0	0.034	0.002	21.187	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	77	LEU	0	-0.009	-0.001	22.873	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	78	THR	0	-0.036	-0.002	25.274	0.004	0.004	0.000	0.000	0.000	0.000
66	A	79	VAL	0	0.043	0.022	20.698	0.003	0.003	0.000	0.000	0.000	0.000
67	A	80	LEU	0	-0.002	0.000	23.962	0.000	0.000	0.000	0.000	0.000	0.000
68	A	81	ASP	-1	-0.781	-0.862	25.863	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	82	TYR	0	-0.016	-0.038	25.696	0.001	0.001	0.000	0.000	0.000	0.000
70	A	83	LEU	0	-0.001	-0.012	21.989	0.000	0.000	0.000	0.000	0.000	0.000
71	A	84	VAL	0	-0.033	-0.013	26.401	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	85	ARG	1	0.803	0.894	29.803	0.022	0.022	0.000	0.000	0.000	0.000
73	A	86	PHE	0	0.050	0.024	27.988	0.002	0.002	0.000	0.000	0.000	0.000
74	A	87	GLY	0	0.018	0.013	26.089	0.001	0.001	0.000	0.000	0.000	0.000
75	A	88	SER	0	0.007	0.001	24.806	0.004	0.004	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.731	-0.867	27.452	-0.046	-0.046	0.000	0.000	0.000	0.000
77	A	90	ASN	0	0.022	0.012	25.310	0.002	0.002	0.000	0.000	0.000	0.000
78	A	91	CYS	0	0.001	0.014	25.140	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	92	VAL	0	0.007	0.009	26.984	0.000	0.000	0.000	0.000	0.000	0.000
80	A	93	LEU	0	-0.060	-0.034	29.334	0.001	0.001	0.000	0.000	0.000	0.000
81	A	94	TRP	0	0.082	0.038	23.781	0.011	0.011	0.000	0.000	0.000	0.000
82	A	95	CYS	0	-0.024	-0.007	28.033	0.000	0.000	0.000	0.000	0.000	0.000
83	A	96	ARG	1	0.847	0.903	30.086	0.049	0.049	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.831	-0.895	28.739	-0.100	-0.100	0.000	0.000	0.000	0.000
85	A	98	ASN	0	-0.050	-0.011	26.925	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	99	PHE	0	0.029	0.018	30.123	0.004	0.004	0.000	0.000	0.000	0.000
87	A	100	TYR	0	-0.026	-0.024	32.824	0.006	0.006	0.000	0.000	0.000	0.000
88	A	101	VAL	0	0.072	0.035	27.497	0.005	0.005	0.000	0.000	0.000	0.000
89	A	102	ILE	0	0.050	0.037	29.311	0.005	0.005	0.000	0.000	0.000	0.000
90	A	103	LYS	1	0.826	0.894	31.294	0.049	0.049	0.000	0.000	0.000	0.000
91	A	104	THR	0	-0.002	0.010	31.847	0.003	0.003	0.000	0.000	0.000	0.000
92	A	105	LEU	0	0.020	0.027	27.947	0.004	0.004	0.000	0.000	0.000	0.000
93	A	106	ARG	1	0.784	0.857	32.341	0.041	0.041	0.000	0.000	0.000	0.000
94	A	107	GLU	-1	-0.906	-0.953	35.254	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	108	PHE	0	-0.014	0.013	28.265	0.001	0.001	0.000	0.000	0.000	0.000
96	A	109	ARG	1	0.943	0.964	33.507	0.035	0.035	0.000	0.000	0.000	0.000
97	A	110	HIS	0	-0.008	-0.009	30.674	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	111	GLU	-1	-0.957	-0.967	33.293	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	112	ASN	0	-0.082	-0.057	32.636	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	113	GLU	-1	-0.885	-0.963	32.466	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	114	SER	0	-0.095	-0.040	35.531	0.001	0.001	0.000	0.000	0.000	0.000
102	A	115	GLY	0	0.027	0.020	37.432	0.000	0.000	0.000	0.000	0.000	0.000
103	A	116	PHE	0	-0.057	-0.007	34.425	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	117	ASP	-1	-0.696	-0.816	35.850	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	118	GLU	-1	-0.835	-0.915	31.026	0.000	0.000	0.000	0.000	0.000	0.000
106	A	119	GLY	0	0.027	0.010	32.101	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	120	GLN	0	-0.005	0.000	33.255	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	121	ILE	0	0.021	0.005	30.745	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	122	ILE	0	0.000	0.003	28.179	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	123	ARG	1	0.797	0.904	31.701	0.019	0.019	0.000	0.000	0.000	0.000
111	A	124	VAL	0	-0.032	-0.016	35.075	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	125	LYS	1	0.949	0.984	28.875	0.014	0.014	0.000	0.000	0.000	0.000
113	A	126	ALA	0	0.040	0.030	32.248	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	127	LYS	1	0.914	0.955	33.417	0.021	0.021	0.000	0.000	0.000	0.000
115	A	128	GLU	-1	-0.883	-0.905	35.445	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	129	LEU	0	0.097	0.057	30.042	0.000	0.000	0.000	0.000	0.000	0.000
117	A	130	VAL	0	-0.050	-0.033	34.243	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	131	SER	0	-0.068	-0.028	36.402	0.001	0.001	0.000	0.000	0.000	0.000
119	A	132	LEU	0	0.045	0.024	34.141	0.000	0.000	0.000	0.000	0.000	0.000
120	A	133	LEU	0	0.014	0.004	32.162	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	134	ASN	0	-0.020	-0.012	36.595	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	135	ASP	-1	-0.878	-0.917	39.853	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	136	GLU	-1	-0.932	-0.983	39.821	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	137	GLU	-1	-0.908	-0.949	40.423	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	138	ARG	1	0.939	0.966	38.843	0.022	0.022	0.000	0.000	0.000	0.000
126	A	139	LEU	0	-0.059	-0.030	33.989	0.000	0.000	0.000	0.000	0.000	0.000
127	A	140	ARG	1	0.794	0.860	34.346	0.040	0.040	0.000	0.000	0.000	0.000
128	A	141	GLU	-1	-0.892	-0.940	38.666	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	142	GLU	-1	-0.874	-0.940	36.405	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	143	ARG	1	0.754	0.864	29.920	0.042	0.042	0.000	0.000	0.000	0.000
131	A	144	SER	0	-0.066	-0.024	34.993	0.000	0.000	0.000	0.000	0.000	0.000
132	A	145	MET	0	-0.093	-0.042	37.591	0.002	0.002	0.000	0.000	0.000	0.000
133	A	146	ASN	0	-0.083	-0.045	32.747	0.005	0.005	0.000	0.000	0.000	0.000
134	A	147	NME	0	-0.043	0.000	33.187	0.001	0.001	0.000	0.000	0.000	0.000
135	A	201	CL-	-1	-0.866	-0.924	9.855	-0.248	-0.248	0.000	0.000	0.000	0.000
136	A	301	HOH	0	-0.025	-0.017	26.368	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	302	HOH	0	-0.049	-0.049	19.282	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	303	HOH	0	-0.031	-0.016	10.842	0.030	0.030	0.000	0.000	0.000	0.000
139	A	304	HOH	0	-0.051	-0.034	27.081	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	305	HOH	0	-0.071	-0.051	13.861	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	306	HOH	0	-0.061	-0.042	28.151	0.002	0.002	0.000	0.000	0.000	0.000
142	A	307	HOH	0	0.006	0.002	41.285	0.000	0.000	0.000	0.000	0.000	0.000
143	A	308	HOH	0	-0.025	-0.012	14.115	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	310	HOH	0	-0.022	-0.022	23.816	0.000	0.000	0.000	0.000	0.000	0.000
145	A	311	HOH	0	0.007	0.003	16.889	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	312	HOH	0	-0.040	-0.033	13.228	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	313	HOH	0	-0.040	-0.026	30.262	0.000	0.000	0.000	0.000	0.000	0.000
148	A	315	HOH	0	0.002	-0.002	37.771	0.000	0.000	0.000	0.000	0.000	0.000
149	A	316	HOH	0	0.052	0.037	16.370	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	317	HOH	0	0.013	0.010	18.899	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	318	HOH	0	-0.032	-0.032	32.404	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	319	HOH	0	0.039	0.026	30.114	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	320	HOH	0	-0.024	-0.014	18.576	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	321	HOH	0	0.057	0.034	2.816	-1.193	-0.936	1.170	-0.830	-0.597	-0.007
155	A	322	HOH	0	-0.029	-0.017	23.717	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	323	HOH	0	0.010	0.006	26.350	0.001	0.001	0.000	0.000	0.000	0.000
157	A	324	HOH	0	0.049	0.033	20.618	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	325	HOH	0	-0.001	-0.004	40.511	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	326	HOH	0	0.012	0.003	34.950	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	328	HOH	0	0.004	0.005	20.723	0.000	0.000	0.000	0.000	0.000	0.000
161	A	331	HOH	0	-0.005	0.000	31.698	0.000	0.000	0.000	0.000	0.000	0.000
162	A	332	HOH	0	0.034	0.020	29.731	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	333	HOH	0	-0.004	-0.007	26.622	0.000	0.000	0.000	0.000	0.000	0.000
164	A	334	HOH	0	-0.052	-0.045	32.002	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	335	HOH	0	-0.033	-0.022	21.515	0.004	0.004	0.000	0.000	0.000	0.000
166	A	336	HOH	0	-0.014	-0.011	28.835	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	337	HOH	0	-0.049	-0.029	12.153	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	338	HOH	0	0.014	0.002	30.827	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	339	HOH	0	-0.060	-0.060	19.891	0.009	0.009	0.000	0.000	0.000	0.000
170	A	340	HOH	0	-0.020	-0.019	28.529	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	342	HOH	0	0.000	0.007	23.487	0.004	0.004	0.000	0.000	0.000	0.000
172	A	343	HOH	0	-0.009	-0.017	15.352	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	344	HOH	0	-0.007	-0.013	32.006	0.001	0.001	0.000	0.000	0.000	0.000
174	A	347	HOH	0	-0.014	-0.013	24.505	0.001	0.001	0.000	0.000	0.000	0.000
175	A	348	HOH	0	0.063	0.046	41.124	0.000	0.000	0.000	0.000	0.000	0.000
176	A	349	HOH	0	-0.013	-0.006	39.370	0.000	0.000	0.000	0.000	0.000	0.000
177	A	350	HOH	0	0.024	0.019	27.019	0.000	0.000	0.000	0.000	0.000	0.000
178	A	351	HOH	0	-0.011	-0.004	37.519	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	353	HOH	0	-0.031	-0.021	28.988	0.002	0.002	0.000	0.000	0.000	0.000
180	A	354	HOH	0	-0.013	-0.002	24.951	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	355	HOH	0	-0.022	-0.019	35.033	0.000	0.000	0.000	0.000	0.000	0.000
182	A	356	HOH	0	0.002	0.013	40.262	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	357	HOH	0	-0.007	0.001	37.851	0.000	0.000	0.000	0.000	0.000	0.000
184	A	358	HOH	0	0.015	0.018	42.388	0.000	0.000	0.000	0.000	0.000	0.000
185	A	360	HOH	0	-0.039	-0.029	18.540	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	361	HOH	0	-0.052	-0.038	33.679	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	363	HOH	0	-0.017	-0.001	25.777	0.001	0.001	0.000	0.000	0.000	0.000
188	A	366	HOH	0	-0.020	-0.025	33.693	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	367	HOH	0	-0.052	-0.043	27.100	0.001	0.001	0.000	0.000	0.000	0.000
190	A	369	HOH	0	-0.047	-0.027	18.191	0.006	0.006	0.000	0.000	0.000	0.000
191	A	370	HOH	0	0.001	0.009	44.436	0.000	0.000	0.000	0.000	0.000	0.000
192	A	371	HOH	0	-0.007	0.005	21.660	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	372	HOH	0	-0.052	-0.037	37.219	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	373	HOH	0	-0.027	-0.017	10.722	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	376	HOH	0	0.058	0.034	34.785	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	382	HOH	0	0.014	-0.001	22.062	0.001	0.001	0.000	0.000	0.000	0.000
197	A	383	HOH	0	-0.024	-0.017	32.606	0.001	0.001	0.000	0.000	0.000	0.000
198	A	386	HOH	0	0.001	0.001	30.900	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	388	HOH	0	0.041	0.022	22.822	0.001	0.001	0.000	0.000	0.000	0.000
200	A	389	HOH	0	-0.014	-0.013	41.822	0.000	0.000	0.000	0.000	0.000	0.000
201	A	390	HOH	0	-0.058	-0.032	26.979	0.002	0.002	0.000	0.000	0.000	0.000
202	A	391	HOH	0	-0.016	-0.009	21.402	0.007	0.007	0.000	0.000	0.000	0.000
203	A	392	HOH	0	0.019	0.010	14.206	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	394	HOH	0	-0.004	0.002	24.540	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	397	HOH	0	-0.026	-0.019	20.905	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	398	HOH	0	-0.051	-0.038	33.098	0.000	0.000	0.000	0.000	0.000	0.000
207	A	399	HOH	0	-0.059	-0.046	24.752	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	402	HOH	0	-0.014	-0.035	36.103	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	404	HOH	0	0.000	-0.002	26.263	0.000	0.000	0.000	0.000	0.000	0.000
210	A	406	HOH	0	-0.032	-0.031	27.772	0.001	0.001	0.000	0.000	0.000	0.000
211	A	407	HOH	0	0.046	0.032	28.270	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ACE)