FMO DATABASE

FMODB ID: P8NVY

Calculation Name: 4IGV-A-Xray34

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 4IGV

Chain ID: A

ChEMBL ID:

UniProt ID: P85524

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	256
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1848125.477459
FMO2-HF: Nuclear repulsion	1778300.589484
FMO2-HF: Total energy	-69824.887975
FMO2-MP2: Total energy	-70022.478924

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.
-1.759	0.988	0.227	-1.716	-1.258	-0.013

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 : -0.043 / q_NPA : -0.034

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	3	LEU	0	0.013	0.032	3.839	1.007	1.912	-0.012	-0.398	-0.495	-0.002
4	A	4	SER	0	-0.081	-0.026	6.365	0.684	0.684	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.042	0.025	8.884	-0.105	-0.105	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.892	0.937	11.531	0.360	0.360	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.040	-0.004	14.980	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.029	0.009	17.654	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.878	0.936	21.096	0.103	0.103	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.048	0.042	24.288	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.045	-0.019	27.739	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.800	-0.911	30.835	-0.063	-0.063	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.054	-0.014	34.415	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.038	0.003	36.839	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.015	0.039	39.410	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.790	-0.849	40.436	-0.054	-0.054	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.069	0.016	38.019	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.014	-0.014	38.325	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.006	0.004	40.489	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.037	0.022	32.535	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.010	-0.022	33.123	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.907	-0.947	36.748	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.022	-0.015	36.361	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.009	-0.006	31.005	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.907	0.981	33.983	0.072	0.072	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.006	-0.009	35.922	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.855	0.937	38.857	0.051	0.051	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.081	0.056	32.114	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.051	-0.005	36.725	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.022	0.001	38.794	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.012	-0.014	33.113	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.014	-0.032	37.215	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.842	-0.896	38.480	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.038	-0.010	38.927	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.026	-0.015	35.254	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.013	0.020	36.314	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.012	0.007	35.139	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.009	0.010	31.980	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.013	0.000	31.258	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.033	0.032	34.445	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.039	0.039	35.449	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.021	-0.008	34.210	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.813	-0.896	35.382	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.052	-0.016	35.632	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.055	-0.025	33.056	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.903	-0.954	35.329	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.018	0.010	36.424	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.031	-0.005	38.327	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	TRP	0	0.057	0.026	36.537	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.020	0.005	36.629	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.077	-0.034	36.660	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.024	-0.014	31.206	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.031	-0.020	31.657	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.014	0.006	32.657	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.037	-0.025	30.858	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.011	0.004	31.345	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.040	-0.017	30.824	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.027	0.014	29.338	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.911	0.951	30.953	0.045	0.045	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.012	-0.006	24.922	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.025	0.019	30.836	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.004	0.032	24.905	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.967	-0.994	26.142	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.020	-0.020	29.236	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.816	0.909	24.887	0.057	0.057	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.940	-0.966	29.809	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.849	0.929	23.522	0.071	0.071	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.013	0.001	27.874	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.015	-0.016	25.965	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.931	1.005	26.806	0.095	0.095	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.739	-0.877	26.379	-0.138	-0.138	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.058	-0.021	26.182	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.012	0.020	27.504	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.859	-0.910	23.178	-0.200	-0.200	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.025	-0.026	27.559	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.014	-0.002	29.326	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.860	-0.899	31.416	-0.103	-0.103	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.945	-0.975	33.185	-0.072	-0.072	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.862	-0.916	36.010	-0.068	-0.068	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.061	-0.048	31.103	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.841	0.926	33.122	0.068	0.068	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.024	0.003	28.270	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.002	0.008	29.757	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.005	0.013	24.203	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.015	0.011	25.768	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.957	0.984	21.204	0.173	0.173	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.011	0.008	21.210	0.015	0.015	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.034	-0.028	21.871	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.897	-0.947	23.587	-0.084	-0.084	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.107	0.055	24.453	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.736	-0.832	23.063	-0.076	-0.076	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.005	-0.008	19.400	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.048	-0.003	18.428	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.910	-0.952	18.557	-0.071	-0.071	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.067	-0.031	15.609	0.013	0.013	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.018	-0.022	13.446	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.948	0.996	12.691	0.433	0.433	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.032	-0.032	14.627	0.036	0.036	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.022	-0.005	15.645	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.033	0.014	18.211	0.028	0.028	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.001	-0.004	20.288	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.031	-0.011	22.151	0.008	0.008	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.008	0.009	25.090	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.022	-0.006	28.269	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.009	0.008	30.020	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.804	-0.835	32.240	-0.095	-0.095	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.020	-0.030	34.810	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.931	0.993	35.749	0.077	0.077	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.002	0.000	39.757	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-1.039	-1.009	40.526	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.013	0.016	38.140	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.026	-0.022	37.515	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.007	0.013	32.092	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.038	0.032	29.886	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.042	-0.024	25.322	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.020	0.013	24.682	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.019	-0.030	20.050	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.011	-0.002	18.234	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.002	-0.008	15.925	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.049	-0.046	11.780	0.056	0.056	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.748	-0.825	9.472	-0.823	-0.823	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.830	0.905	8.405	0.543	0.543	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.013	0.000	9.785	-0.083	-0.083	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.947	0.977	8.709	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.859	-0.964	3.141	-2.778	-0.936	0.239	-1.318	-0.763	-0.011
126	A	126	ASP	-1	-1.010	-1.001	6.981	0.063	0.063	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.030	0.009	10.418	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.951	-0.986	11.544	-0.080	-0.080	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.754	-0.846	10.895	-0.436	-0.436	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.027	0.028	14.378	0.049	0.049	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.043	-0.066	16.847	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.023	0.015	19.895	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.024	0.014	21.183	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	MET	0	0.024	0.017	21.161	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.065	-0.049	23.252	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.048	0.024	25.814	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	CYS	0	0.008	0.021	25.420	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.040	-0.019	26.531	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.851	-0.888	29.113	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.061	0.030	30.027	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.044	-0.027	30.735	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.949	0.963	31.670	0.063	0.063	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.802	-0.854	35.366	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.008	-0.006	34.889	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.884	-0.911	35.862	-0.056	-0.056	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.028	-0.027	39.219	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	TYR	0	0.022	0.047	41.386	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.003	0.019	42.979	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.036	0.000	43.599	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	LYS	0	-0.010	0.004	47.067	0.004	0.004	0.000	0.000	0.000	0.000
151	A	201	HOH	0	-0.026	-0.018	26.286	0.001	0.001	0.000	0.000	0.000	0.000
152	A	202	HOH	0	0.003	-0.001	25.101	0.003	0.003	0.000	0.000	0.000	0.000
153	A	203	HOH	0	-0.013	-0.009	27.032	0.002	0.002	0.000	0.000	0.000	0.000
154	A	204	HOH	0	0.015	0.007	28.672	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	205	HOH	0	-0.036	-0.026	28.981	0.003	0.003	0.000	0.000	0.000	0.000
156	A	206	HOH	0	-0.008	-0.008	27.275	0.001	0.001	0.000	0.000	0.000	0.000
157	A	207	HOH	0	-0.015	-0.008	26.928	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	208	CL-	-1	-0.845	-0.868	39.640	-0.052	-0.052	0.000	0.000	0.000	0.000
159	A	209	CL-	-1	-0.840	-0.866	36.717	-0.083	-0.083	0.000	0.000	0.000	0.000
160	A	210	CL-	-1	-0.929	-0.959	44.786	-0.044	-0.044	0.000	0.000	0.000	0.000
161	A	301	HOH	0	0.018	0.020	25.451	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	302	HOH	0	0.006	-0.002	28.617	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	303	HOH	0	-0.021	-0.016	39.177	0.001	0.001	0.000	0.000	0.000	0.000
164	A	304	HOH	0	-0.021	-0.021	19.577	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	305	HOH	0	0.015	0.021	30.806	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	306	HOH	0	-0.034	-0.024	38.604	0.000	0.000	0.000	0.000	0.000	0.000
167	A	307	HOH	0	0.060	0.049	26.546	0.005	0.005	0.000	0.000	0.000	0.000
168	A	308	HOH	0	-0.005	-0.015	22.593	0.004	0.004	0.000	0.000	0.000	0.000
169	A	309	HOH	0	0.012	0.001	34.570	0.003	0.003	0.000	0.000	0.000	0.000
170	A	310	HOH	0	-0.007	-0.007	41.896	0.001	0.001	0.000	0.000	0.000	0.000
171	A	311	HOH	0	-0.012	-0.009	40.284	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	312	HOH	0	-0.050	-0.037	39.574	0.001	0.001	0.000	0.000	0.000	0.000
173	A	314	HOH	0	0.036	0.032	24.148	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	316	HOH	0	-0.040	-0.038	32.025	0.001	0.001	0.000	0.000	0.000	0.000
175	A	317	HOH	0	-0.025	-0.016	33.566	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	318	HOH	0	-0.041	-0.025	32.730	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	319	HOH	0	-0.102	-0.085	34.577	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	320	HOH	0	-0.036	-0.036	39.507	0.001	0.001	0.000	0.000	0.000	0.000
179	A	322	HOH	0	0.012	0.010	34.498	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	327	HOH	0	-0.016	-0.016	18.568	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	328	HOH	0	-0.002	0.008	43.752	0.000	0.000	0.000	0.000	0.000	0.000
182	A	329	HOH	0	-0.006	-0.015	36.147	0.002	0.002	0.000	0.000	0.000	0.000
183	A	330	HOH	0	-0.002	0.003	40.415	0.001	0.001	0.000	0.000	0.000	0.000
184	A	331	HOH	0	-0.027	-0.033	39.341	0.001	0.001	0.000	0.000	0.000	0.000
185	A	332	HOH	0	-0.022	-0.026	22.504	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	336	HOH	0	-0.039	-0.028	17.507	0.000	0.000	0.000	0.000	0.000	0.000
187	A	337	HOH	0	-0.017	-0.008	21.338	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	340	HOH	0	-0.001	-0.002	28.658	0.004	0.004	0.000	0.000	0.000	0.000
189	A	341	HOH	0	-0.032	-0.025	39.731	0.001	0.001	0.000	0.000	0.000	0.000
190	A	343	HOH	0	-0.038	-0.044	28.372	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	344	HOH	0	0.039	0.012	23.500	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	345	HOH	0	-0.067	-0.050	32.937	0.000	0.000	0.000	0.000	0.000	0.000
193	A	347	HOH	0	-0.026	-0.029	41.416	0.000	0.000	0.000	0.000	0.000	0.000
194	A	348	HOH	0	0.020	0.005	29.238	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	349	HOH	0	-0.033	-0.028	24.270	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	350	HOH	0	-0.016	-0.036	30.875	0.001	0.001	0.000	0.000	0.000	0.000
197	A	351	HOH	0	0.054	0.035	15.922	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	352	HOH	0	-0.012	-0.013	12.871	0.040	0.040	0.000	0.000	0.000	0.000
199	A	353	HOH	0	-0.015	-0.013	17.382	0.005	0.005	0.000	0.000	0.000	0.000
200	A	355	HOH	0	0.026	0.018	41.811	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	356	HOH	0	-0.005	-0.019	35.559	0.002	0.002	0.000	0.000	0.000	0.000
202	A	357	HOH	0	-0.014	-0.010	36.579	0.001	0.001	0.000	0.000	0.000	0.000
203	A	358	HOH	0	-0.062	-0.065	36.236	0.002	0.002	0.000	0.000	0.000	0.000
204	A	359	HOH	0	-0.024	-0.007	38.606	0.001	0.001	0.000	0.000	0.000	0.000
205	A	361	HOH	0	-0.039	-0.033	38.492	0.000	0.000	0.000	0.000	0.000	0.000
206	A	363	HOH	0	-0.016	-0.025	43.109	0.001	0.001	0.000	0.000	0.000	0.000
207	A	365	HOH	0	-0.057	-0.041	35.640	0.001	0.001	0.000	0.000	0.000	0.000
208	A	366	HOH	0	-0.043	-0.036	45.547	0.001	0.001	0.000	0.000	0.000	0.000
209	A	368	HOH	0	-0.069	-0.052	9.829	0.058	0.058	0.000	0.000	0.000	0.000
210	A	369	HOH	0	0.001	0.004	18.419	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	372	HOH	0	0.014	0.006	21.416	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	373	HOH	0	-0.038	-0.024	43.705	0.001	0.001	0.000	0.000	0.000	0.000
213	A	374	HOH	0	-0.047	-0.048	39.621	0.000	0.000	0.000	0.000	0.000	0.000
214	A	375	HOH	0	-0.024	-0.018	27.855	0.000	0.000	0.000	0.000	0.000	0.000
215	A	377	HOH	0	-0.026	-0.024	13.197	0.027	0.027	0.000	0.000	0.000	0.000
216	A	378	HOH	0	-0.037	-0.033	27.105	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	379	HOH	0	-0.042	-0.031	28.751	0.000	0.000	0.000	0.000	0.000	0.000
218	A	382	HOH	0	-0.019	-0.019	34.920	0.001	0.001	0.000	0.000	0.000	0.000
219	A	383	HOH	0	-0.021	-0.010	26.268	0.001	0.001	0.000	0.000	0.000	0.000
220	A	384	HOH	0	-0.036	-0.019	21.193	0.002	0.002	0.000	0.000	0.000	0.000
221	A	387	HOH	0	-0.065	-0.055	9.347	0.059	0.059	0.000	0.000	0.000	0.000
222	A	388	HOH	0	-0.070	-0.055	27.724	0.002	0.002	0.000	0.000	0.000	0.000
223	A	389	HOH	0	-0.066	-0.059	20.870	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	390	HOH	0	0.029	0.018	6.512	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	393	HOH	0	0.013	0.014	31.717	0.001	0.001	0.000	0.000	0.000	0.000
226	A	394	HOH	0	-0.075	-0.060	45.307	0.000	0.000	0.000	0.000	0.000	0.000
227	A	400	HOH	0	0.010	-0.005	44.589	0.000	0.000	0.000	0.000	0.000	0.000
228	A	402	HOH	0	0.002	0.009	29.153	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	405	HOH	0	-0.076	-0.071	41.543	0.000	0.000	0.000	0.000	0.000	0.000
230	A	406	HOH	0	-0.071	-0.071	40.455	0.001	0.001	0.000	0.000	0.000	0.000
231	A	409	HOH	0	-0.038	-0.031	27.515	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	411	HOH	0	-0.038	-0.027	22.692	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	413	HOH	0	0.024	0.019	47.304	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	415	HOH	0	0.034	0.032	24.053	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	416	HOH	0	-0.012	-0.009	40.730	0.001	0.001	0.000	0.000	0.000	0.000
236	A	417	HOH	0	0.004	0.020	39.987	0.000	0.000	0.000	0.000	0.000	0.000
237	A	418	HOH	0	0.021	0.031	17.790	0.007	0.007	0.000	0.000	0.000	0.000
238	A	423	HOH	0	-0.047	-0.039	45.228	0.001	0.001	0.000	0.000	0.000	0.000
239	A	424	HOH	0	0.016	0.011	7.373	0.049	0.049	0.000	0.000	0.000	0.000
240	A	426	HOH	0	-0.066	-0.058	39.856	0.001	0.001	0.000	0.000	0.000	0.000
241	A	429	HOH	0	-0.014	-0.010	14.957	0.001	0.001	0.000	0.000	0.000	0.000
242	A	430	HOH	0	-0.043	-0.033	11.259	0.027	0.027	0.000	0.000	0.000	0.000
243	A	432	HOH	0	0.006	0.009	22.929	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	442	HOH	0	-0.067	-0.051	43.102	0.000	0.000	0.000	0.000	0.000	0.000
245	A	444	HOH	0	0.012	0.017	39.434	0.000	0.000	0.000	0.000	0.000	0.000
246	A	450	HOH	0	-0.041	-0.029	17.457	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	453	HOH	0	-0.007	-0.005	27.944	0.000	0.000	0.000	0.000	0.000	0.000
248	A	454	HOH	0	0.016	0.029	17.185	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	457	HOH	0	0.029	0.024	39.977	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	460	HOH	0	-0.013	-0.011	23.980	0.000	0.000	0.000	0.000	0.000	0.000
251	A	461	HOH	0	-0.086	-0.089	30.127	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	468	HOH	0	-0.032	-0.046	36.257	0.000	0.000	0.000	0.000	0.000	0.000
253	A	470	HOH	0	0.007	0.019	34.179	0.001	0.001	0.000	0.000	0.000	0.000
254	A	471	HOH	0	0.052	0.030	22.793	0.004	0.004	0.000	0.000	0.000	0.000
255	A	474	HOH	0	-0.037	-0.029	43.360	0.001	0.001	0.000	0.000	0.000	0.000
256	A	477	HOH	0	-0.088	-0.076	32.923	0.002	0.002	0.000	0.000	0.000	0.000

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