FMO DATABASE

FMODB ID: X164Z

Calculation Name: 2VXT-I-Xray28

Preferred Name: Interleukin-18

Target Type: SINGLE PROTEIN

Ligand Name: magnesium ion

ligand 3-letter code: MG

PDB ID: 2VXT

Chain ID: I

ChEMBL ID: CHEMBL1741305

UniProt ID: Q14116

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	263
LigandCharge	CL-=-1,MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1962177.796835
FMO2-HF: Nuclear repulsion	1890163.728943
FMO2-HF: Total energy	-72014.067892
FMO2-MP2: Total energy	-72218.525836

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(I:37:TYR)

Summations of interaction energy for fragment #1(I:37:TYR)

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.
-13.515	-6.997	6.268	-5.308	-7.479	-0.042

Interaction energy analysis for fragmet #1(I:37:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.091 / q_NPA : -0.038

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	I	39	GLY	0	0.089	0.046	3.835	0.088	1.653	-0.016	-0.705	-0.844	0.001
4	I	40	LYS	1	0.844	0.911	6.225	-0.225	-0.225	0.000	0.000	0.000	0.000
5	I	41	LEU	0	-0.054	-0.021	9.269	0.036	0.036	0.000	0.000	0.000	0.000
6	I	42	GLU	-1	-0.885	-0.947	11.922	-0.128	-0.128	0.000	0.000	0.000	0.000
7	I	43	SER	0	-0.014	-0.026	14.276	-0.006	-0.006	0.000	0.000	0.000	0.000
8	I	44	LYS	1	0.920	0.978	16.690	0.127	0.127	0.000	0.000	0.000	0.000
9	I	45	LEU	0	-0.006	0.002	20.128	0.001	0.001	0.000	0.000	0.000	0.000
10	I	46	SER	0	-0.007	-0.007	22.167	-0.002	-0.002	0.000	0.000	0.000	0.000
11	I	47	VAL	0	0.017	0.024	24.720	0.002	0.002	0.000	0.000	0.000	0.000
12	I	48	ILE	0	-0.027	-0.013	22.966	-0.002	-0.002	0.000	0.000	0.000	0.000
13	I	49	ARG	1	0.818	0.906	27.530	0.032	0.032	0.000	0.000	0.000	0.000
14	I	50	ASN	0	0.015	0.000	30.035	-0.001	-0.001	0.000	0.000	0.000	0.000
15	I	51	LEU	0	-0.018	-0.002	31.587	0.000	0.000	0.000	0.000	0.000	0.000
16	I	52	ASN	0	-0.042	-0.029	33.932	0.002	0.002	0.000	0.000	0.000	0.000
17	I	53	ASP	-1	-0.821	-0.895	34.768	-0.024	-0.024	0.000	0.000	0.000	0.000
18	I	54	GLN	0	-0.029	0.012	34.716	-0.001	-0.001	0.000	0.000	0.000	0.000
19	I	55	VAL	0	0.028	0.013	31.034	-0.003	-0.003	0.000	0.000	0.000	0.000
20	I	56	LEU	0	-0.045	-0.010	25.245	0.001	0.001	0.000	0.000	0.000	0.000
21	I	57	PHE	0	0.033	-0.003	29.123	-0.001	-0.001	0.000	0.000	0.000	0.000
22	I	58	ILE	0	-0.042	0.021	25.424	0.000	0.000	0.000	0.000	0.000	0.000
23	I	59	ASP	-1	-0.749	-0.875	28.929	-0.016	-0.016	0.000	0.000	0.000	0.000
24	I	60	GLN	0	0.020	-0.005	30.969	0.000	0.000	0.000	0.000	0.000	0.000
25	I	61	GLY	0	-0.036	-0.002	32.174	0.002	0.002	0.000	0.000	0.000	0.000
26	I	62	ASN	0	-0.064	-0.056	26.708	-0.001	-0.001	0.000	0.000	0.000	0.000
27	I	63	ARG	1	0.988	0.992	27.254	0.013	0.013	0.000	0.000	0.000	0.000
28	I	64	PRO	0	-0.012	0.008	25.918	0.001	0.001	0.000	0.000	0.000	0.000
29	I	65	LEU	0	-0.041	-0.019	28.353	0.002	0.002	0.000	0.000	0.000	0.000
30	I	66	PHE	0	0.037	-0.001	28.583	-0.003	-0.003	0.000	0.000	0.000	0.000
31	I	67	GLU	-1	-0.819	-0.900	33.224	-0.015	-0.015	0.000	0.000	0.000	0.000
32	I	68	ASP	-1	-0.918	-0.955	36.060	-0.019	-0.019	0.000	0.000	0.000	0.000
33	I	69	MET	0	-0.051	0.103	33.867	0.000	0.000	0.000	0.000	0.000	0.000
34	I	70	THR	0	0.012	0.010	37.588	-0.002	-0.002	0.000	0.000	0.000	0.000
35	I	71	ASP	-1	-0.844	-0.948	35.232	-0.030	-0.030	0.000	0.000	0.000	0.000
36	I	72	SER	0	-0.049	-0.029	36.081	-0.001	-0.001	0.000	0.000	0.000	0.000
37	I	73	ASP	-1	-0.753	-0.862	37.908	-0.018	-0.018	0.000	0.000	0.000	0.000
38	I	74	ALA	0	-0.035	-0.111	32.795	0.000	0.000	0.000	0.000	0.000	0.000
39	I	75	ARG	1	0.939	0.949	33.181	0.029	0.029	0.000	0.000	0.000	0.000
40	I	76	ASP	-1	-0.831	-0.898	34.571	-0.017	-0.017	0.000	0.000	0.000	0.000
41	I	77	ASN	0	-0.043	-0.022	34.156	0.002	0.002	0.000	0.000	0.000	0.000
42	I	78	ALA	0	-0.012	0.031	30.405	-0.001	-0.001	0.000	0.000	0.000	0.000
43	I	79	PRO	0	-0.017	-0.022	27.462	0.002	0.002	0.000	0.000	0.000	0.000
44	I	80	ARG	1	0.859	0.895	27.596	0.015	0.015	0.000	0.000	0.000	0.000
45	I	81	THR	0	0.037	0.007	28.736	-0.002	-0.002	0.000	0.000	0.000	0.000
46	I	82	ILE	0	-0.008	0.021	24.712	-0.003	-0.003	0.000	0.000	0.000	0.000
47	I	83	PHE	0	-0.009	-0.008	22.127	0.001	0.001	0.000	0.000	0.000	0.000
48	I	84	ILE	0	-0.024	-0.016	17.329	-0.001	-0.001	0.000	0.000	0.000	0.000
49	I	85	ILE	0	0.035	0.018	17.006	-0.009	-0.009	0.000	0.000	0.000	0.000
50	I	86	SER	0	-0.035	0.001	12.780	0.012	0.012	0.000	0.000	0.000	0.000
51	I	87	MET	0	-0.019	0.017	12.862	-0.021	-0.021	0.000	0.000	0.000	0.000
52	I	88	TYR	0	-0.047	-0.071	6.939	-0.043	-0.043	0.000	0.000	0.000	0.000
53	I	89	LYS	1	0.903	0.946	5.327	-1.538	-1.538	0.000	0.000	0.000	0.000
54	I	90	ASP	-1	-0.819	-0.920	9.400	0.001	0.001	0.000	0.000	0.000	0.000
55	I	91	SER	0	-0.085	-0.040	9.824	0.198	0.198	0.000	0.000	0.000	0.000
56	I	92	GLN	0	0.056	0.045	11.343	-0.028	-0.028	0.000	0.000	0.000	0.000
57	I	93	PRO	0	0.010	0.000	13.545	0.033	0.033	0.000	0.000	0.000	0.000
58	I	94	ARG	1	0.886	0.950	13.322	-0.047	-0.047	0.000	0.000	0.000	0.000
59	I	95	GLY	0	0.038	0.027	14.943	-0.022	-0.022	0.000	0.000	0.000	0.000
60	I	96	MET	0	-0.002	0.015	13.091	0.012	0.012	0.000	0.000	0.000	0.000
61	I	97	ALA	0	-0.042	-0.014	9.894	-0.006	-0.006	0.000	0.000	0.000	0.000
62	I	98	VAL	0	0.018	-0.004	11.750	-0.060	-0.060	0.000	0.000	0.000	0.000
63	I	99	THR	0	-0.039	-0.012	11.597	-0.001	-0.001	0.000	0.000	0.000	0.000
64	I	100	ILE	0	0.049	0.023	14.323	0.011	0.011	0.000	0.000	0.000	0.000
65	I	101	SER	0	-0.015	-0.026	16.689	-0.003	-0.003	0.000	0.000	0.000	0.000
66	I	102	VAL	0	-0.009	0.025	18.945	0.002	0.002	0.000	0.000	0.000	0.000
67	I	103	LYS	1	0.949	0.965	22.113	0.007	0.007	0.000	0.000	0.000	0.000
68	I	104	ALA	0	0.024	0.007	23.841	0.000	0.000	0.000	0.000	0.000	0.000
69	I	105	GLU	-1	-0.955	-0.974	27.262	-0.004	-0.004	0.000	0.000	0.000	0.000
70	I	106	LYS	1	0.887	0.958	23.726	0.016	0.016	0.000	0.000	0.000	0.000
71	I	107	ILE	0	-0.048	-0.011	18.364	-0.005	-0.005	0.000	0.000	0.000	0.000
72	I	108	SER	0	-0.020	-0.007	20.172	0.004	0.004	0.000	0.000	0.000	0.000
73	I	109	THR	0	-0.044	-0.023	14.629	-0.006	-0.006	0.000	0.000	0.000	0.000
74	I	110	LEU	0	0.006	0.028	18.065	0.005	0.005	0.000	0.000	0.000	0.000
75	I	111	SER	0	-0.006	-0.027	17.413	-0.024	-0.024	0.000	0.000	0.000	0.000
76	I	112	ALA	0	0.071	0.024	18.420	0.014	0.014	0.000	0.000	0.000	0.000
77	I	113	GLU	-1	-0.489	-0.606	18.473	-0.079	-0.079	0.000	0.000	0.000	0.000
78	I	114	ASN	0	-0.006	-0.005	20.348	0.010	0.010	0.000	0.000	0.000	0.000
79	I	115	LYS	1	0.909	0.967	22.379	0.020	0.020	0.000	0.000	0.000	0.000
80	I	116	ILE	0	0.005	0.029	23.849	0.005	0.005	0.000	0.000	0.000	0.000
81	I	117	ILE	0	0.013	0.024	22.427	-0.007	-0.007	0.000	0.000	0.000	0.000
82	I	118	SER	0	-0.059	-0.043	22.424	0.007	0.007	0.000	0.000	0.000	0.000
83	I	119	PHE	0	0.040	0.016	21.758	-0.010	-0.010	0.000	0.000	0.000	0.000
84	I	120	LYS	1	0.906	0.957	16.708	0.069	0.069	0.000	0.000	0.000	0.000
85	I	121	GLU	-1	-0.823	-0.914	19.566	-0.008	-0.008	0.000	0.000	0.000	0.000
86	I	122	MET	0	0.004	0.004	12.257	-0.003	-0.003	0.000	0.000	0.000	0.000
87	I	123	ASN	0	0.062	0.040	14.577	-0.023	-0.023	0.000	0.000	0.000	0.000
88	I	124	PRO	0	0.031	0.044	12.678	-0.011	-0.011	0.000	0.000	0.000	0.000
89	I	125	PRO	0	0.005	0.011	7.432	0.055	0.055	0.000	0.000	0.000	0.000
90	I	126	ASP	-1	-0.818	-0.875	8.497	0.216	0.216	0.000	0.000	0.000	0.000
91	I	127	ASN	0	-0.012	-0.018	3.289	-0.647	-0.179	0.036	-0.232	-0.272	0.002
92	I	128	ILE	0	-0.017	0.010	3.833	-0.377	0.111	0.001	-0.129	-0.360	0.000
93	I	129	LYS	1	0.968	0.979	2.239	-6.899	-4.888	4.255	-3.122	-3.144	-0.025
94	I	130	ASP	-1	-0.851	-0.930	2.578	-4.992	-3.116	1.993	-1.101	-2.768	-0.020
95	I	131	THR	0	0.035	0.002	4.416	0.061	0.171	-0.001	-0.019	-0.091	0.000
96	I	132	LYS	1	0.941	0.998	7.697	0.277	0.277	0.000	0.000	0.000	0.000
97	I	133	SER	0	0.033	0.021	9.759	0.127	0.127	0.000	0.000	0.000	0.000
98	I	134	ASP	-1	-0.235	-0.479	11.663	-0.110	-0.110	0.000	0.000	0.000	0.000
99	I	135	ILE	0	-0.008	0.001	10.964	0.026	0.026	0.000	0.000	0.000	0.000
100	I	136	ILE	0	-0.036	0.004	9.436	-0.015	-0.015	0.000	0.000	0.000	0.000
101	I	137	PHE	0	0.009	0.006	12.977	0.040	0.040	0.000	0.000	0.000	0.000
102	I	138	PHE	0	-0.058	-0.030	10.824	-0.026	-0.026	0.000	0.000	0.000	0.000
103	I	139	GLN	0	0.056	0.021	15.820	0.002	0.002	0.000	0.000	0.000	0.000
104	I	140	ARG	1	0.929	0.958	18.116	0.001	0.001	0.000	0.000	0.000	0.000
105	I	141	SER	0	0.054	0.020	20.623	0.002	0.002	0.000	0.000	0.000	0.000
106	I	142	VAL	0	-0.006	0.001	24.034	0.006	0.006	0.000	0.000	0.000	0.000
107	I	143	PRO	0	0.049	0.022	24.594	-0.001	-0.001	0.000	0.000	0.000	0.000
108	I	144	GLY	0	-0.017	0.009	26.866	0.001	0.001	0.000	0.000	0.000	0.000
109	I	145	HIS	0	0.015	0.038	28.858	-0.003	-0.003	0.000	0.000	0.000	0.000
110	I	146	ASP	-1	-0.680	-0.812	27.159	-0.038	-0.038	0.000	0.000	0.000	0.000
111	I	147	ASN	0	-0.010	-0.029	26.898	-0.009	-0.009	0.000	0.000	0.000	0.000
112	I	148	LYS	1	0.846	0.920	28.505	0.024	0.024	0.000	0.000	0.000	0.000
113	I	149	MET	0	-0.033	0.005	23.312	0.000	0.000	0.000	0.000	0.000	0.000
114	I	150	GLN	0	0.016	0.014	23.044	0.004	0.004	0.000	0.000	0.000	0.000
115	I	151	PHE	0	0.004	-0.018	18.861	-0.007	-0.007	0.000	0.000	0.000	0.000
116	I	152	GLU	-1	-0.767	-0.840	18.192	0.008	0.008	0.000	0.000	0.000	0.000
117	I	153	SER	0	-0.036	-0.031	17.277	-0.013	-0.013	0.000	0.000	0.000	0.000
118	I	154	SER	0	0.005	-0.030	11.366	0.042	0.042	0.000	0.000	0.000	0.000
119	I	155	SER	0	-0.029	-0.022	14.525	0.024	0.024	0.000	0.000	0.000	0.000
120	I	156	TYR	0	0.564	0.576	15.643	0.016	0.016	0.000	0.000	0.000	0.000
121	I	157	GLU	-1	-0.739	-0.843	17.051	0.069	0.069	0.000	0.000	0.000	0.000
122	I	158	GLY	0	0.061	0.050	18.895	0.003	0.003	0.000	0.000	0.000	0.000
123	I	159	TYR	0	-0.014	-0.022	21.260	0.002	0.002	0.000	0.000	0.000	0.000
124	I	160	PHE	0	0.016	0.008	21.295	-0.008	-0.008	0.000	0.000	0.000	0.000
125	I	161	LEU	0	-0.039	-0.010	21.078	0.002	0.002	0.000	0.000	0.000	0.000
126	I	162	ALA	0	0.053	0.024	24.271	0.003	0.003	0.000	0.000	0.000	0.000
127	I	163	ALA	0	0.026	0.023	28.080	-0.002	-0.002	0.000	0.000	0.000	0.000
128	I	164	GLU	-1	-0.845	-0.907	31.166	-0.013	-0.013	0.000	0.000	0.000	0.000
129	I	165	LYS	1	0.932	0.985	33.877	0.011	0.011	0.000	0.000	0.000	0.000
130	I	166	GLU	-1	-0.931	-0.971	35.555	-0.013	-0.013	0.000	0.000	0.000	0.000
131	I	167	ARG	1	0.894	0.939	38.173	0.009	0.009	0.000	0.000	0.000	0.000
132	I	168	ASP	-1	-0.893	-0.952	41.485	-0.010	-0.010	0.000	0.000	0.000	0.000
133	I	169	LEU	0	-0.060	-0.019	35.934	-0.001	-0.001	0.000	0.000	0.000	0.000
134	I	170	PHE	0	0.025	0.016	35.042	0.001	0.001	0.000	0.000	0.000	0.000
135	I	171	LYS	1	0.931	0.963	31.521	0.017	0.017	0.000	0.000	0.000	0.000
136	I	172	LEU	0	0.018	0.019	24.149	0.000	0.000	0.000	0.000	0.000	0.000
137	I	173	ILE	0	-0.042	-0.007	27.666	-0.001	-0.001	0.000	0.000	0.000	0.000
138	I	174	LEU	0	-0.040	-0.015	21.838	-0.005	-0.005	0.000	0.000	0.000	0.000
139	I	175	LYS	1	0.870	0.939	25.553	0.017	0.017	0.000	0.000	0.000	0.000
140	I	176	LYS	1	0.914	0.964	25.922	-0.008	-0.008	0.000	0.000	0.000	0.000
141	I	177	GLU	-1	-0.757	-0.823	25.292	-0.001	-0.001	0.000	0.000	0.000	0.000
142	I	178	ASP	-1	-0.773	-0.839	27.543	0.002	0.002	0.000	0.000	0.000	0.000
143	I	179	GLU	-1	-0.900	-0.940	30.676	0.000	0.000	0.000	0.000	0.000	0.000
144	I	180	LEU	0	0.007	0.017	28.065	-0.002	-0.002	0.000	0.000	0.000	0.000
145	I	181	GLY	0	0.031	0.016	30.334	0.000	0.000	0.000	0.000	0.000	0.000
146	I	182	ASP	-1	-0.704	-0.787	30.657	-0.015	-0.015	0.000	0.000	0.000	0.000
147	I	183	ARG	1	0.981	0.929	30.914	0.016	0.016	0.000	0.000	0.000	0.000
148	I	184	SER	0	-0.057	-0.021	31.659	-0.003	-0.003	0.000	0.000	0.000	0.000
149	I	185	ILE	0	-0.019	-0.001	25.761	-0.003	-0.003	0.000	0.000	0.000	0.000
150	I	186	MET	0	-0.055	0.004	26.574	-0.003	-0.003	0.000	0.000	0.000	0.000
151	I	187	PHE	0	-0.061	-0.012	25.620	0.000	0.000	0.000	0.000	0.000	0.000
152	I	188	THR	0	0.016	0.008	27.748	-0.001	-0.001	0.000	0.000	0.000	0.000
153	I	189	VAL	0	-0.043	-0.041	23.230	-0.001	-0.001	0.000	0.000	0.000	0.000
154	I	190	GLN	0	0.004	0.012	26.557	0.000	0.000	0.000	0.000	0.000	0.000
155	I	191	ASN	0	-0.005	-0.015	24.230	-0.005	-0.005	0.000	0.000	0.000	0.000
156	I	192	GLU	-1	-0.921	-0.959	25.706	-0.037	-0.037	0.000	0.000	0.000	0.000
157	I	0	NME	0	-0.033	-0.017	26.175	-0.004	-0.004	0.000	0.000	0.000	0.000
158	I	1193	CL-	-1	-0.855	-0.846	31.827	-0.031	-0.031	0.000	0.000	0.000	0.000
159	I	1194	MG2	2	0.001	0.703	17.502	0.182	0.182	0.000	0.000	0.000	0.000
160	H	2062	HOH	0	0.013	0.011	38.926	0.000	0.000	0.000	0.000	0.000	0.000
161	H	2063	HOH	0	-0.040	-0.026	34.631	0.000	0.000	0.000	0.000	0.000	0.000
162	H	2078	HOH	0	-0.020	-0.013	30.139	0.000	0.000	0.000	0.000	0.000	0.000
163	H	2089	HOH	0	-0.041	-0.031	30.480	0.001	0.001	0.000	0.000	0.000	0.000
164	I	2009	HOH	0	0.029	0.018	18.015	-0.003	-0.003	0.000	0.000	0.000	0.000
165	I	2012	HOH	0	0.005	0.006	23.167	-0.002	-0.002	0.000	0.000	0.000	0.000
166	I	2019	HOH	0	-0.052	-0.032	35.729	0.000	0.000	0.000	0.000	0.000	0.000
167	I	2022	HOH	0	-0.009	-0.024	36.303	0.000	0.000	0.000	0.000	0.000	0.000
168	I	2023	HOH	0	-0.035	-0.021	37.464	0.000	0.000	0.000	0.000	0.000	0.000
169	I	2024	HOH	0	0.021	0.011	37.441	0.000	0.000	0.000	0.000	0.000	0.000
170	I	2026	HOH	0	-0.077	-0.045	40.812	0.000	0.000	0.000	0.000	0.000	0.000
171	I	2027	HOH	0	-0.037	-0.037	33.584	0.000	0.000	0.000	0.000	0.000	0.000
172	I	2028	HOH	0	-0.017	-0.022	28.207	-0.001	-0.001	0.000	0.000	0.000	0.000
173	I	2029	HOH	0	-0.017	-0.015	24.780	0.001	0.001	0.000	0.000	0.000	0.000
174	I	2030	HOH	0	-0.002	-0.024	17.139	-0.005	-0.005	0.000	0.000	0.000	0.000
175	I	2031	HOH	0	-0.012	-0.020	14.941	0.010	0.010	0.000	0.000	0.000	0.000
176	I	2032	HOH	0	0.022	0.003	15.019	0.004	0.004	0.000	0.000	0.000	0.000
177	I	2033	HOH	0	-0.046	-0.040	7.052	-0.190	-0.190	0.000	0.000	0.000	0.000
178	I	2035	HOH	0	0.025	0.016	9.775	0.049	0.049	0.000	0.000	0.000	0.000
179	I	2036	HOH	0	0.040	0.018	8.279	0.066	0.066	0.000	0.000	0.000	0.000
180	I	2037	HOH	0	-0.021	-0.007	17.771	0.001	0.001	0.000	0.000	0.000	0.000
181	I	2038	HOH	0	-0.007	-0.013	24.277	0.000	0.000	0.000	0.000	0.000	0.000
182	I	2039	HOH	0	-0.022	-0.026	18.749	0.002	0.002	0.000	0.000	0.000	0.000
183	I	2040	HOH	0	0.029	0.020	21.345	-0.002	-0.002	0.000	0.000	0.000	0.000
184	I	2041	HOH	0	-0.053	-0.031	17.749	0.002	0.002	0.000	0.000	0.000	0.000
185	I	2042	HOH	0	0.112	-0.017	17.907	-0.001	-0.001	0.000	0.000	0.000	0.000
186	I	2043	HOH	0	0.020	0.015	18.297	-0.003	-0.003	0.000	0.000	0.000	0.000
187	I	2044	HOH	0	-0.008	-0.009	23.655	0.002	0.002	0.000	0.000	0.000	0.000
188	I	2045	HOH	0	-0.029	-0.028	26.853	0.001	0.001	0.000	0.000	0.000	0.000
189	I	2046	HOH	0	0.005	0.012	23.541	0.000	0.000	0.000	0.000	0.000	0.000
190	I	2047	HOH	0	-0.036	-0.027	24.203	0.000	0.000	0.000	0.000	0.000	0.000
191	I	2048	HOH	0	-0.011	-0.014	26.430	0.001	0.001	0.000	0.000	0.000	0.000
192	I	2049	HOH	0	-0.009	0.003	27.425	0.001	0.001	0.000	0.000	0.000	0.000
193	I	2050	HOH	0	0.001	0.013	21.312	0.002	0.002	0.000	0.000	0.000	0.000
194	I	2051	HOH	0	0.009	0.006	26.190	-0.002	-0.002	0.000	0.000	0.000	0.000
195	I	2052	HOH	0	-0.028	-0.018	23.500	0.002	0.002	0.000	0.000	0.000	0.000
196	I	2053	HOH	0	-0.016	-0.017	24.022	-0.002	-0.002	0.000	0.000	0.000	0.000
197	I	2054	HOH	0	-0.029	-0.024	19.815	0.002	0.002	0.000	0.000	0.000	0.000
198	I	2055	HOH	0	0.008	0.007	18.939	-0.004	-0.004	0.000	0.000	0.000	0.000
199	I	2056	HOH	0	0.006	0.005	22.311	-0.003	-0.003	0.000	0.000	0.000	0.000
200	I	2057	HOH	0	-0.026	-0.023	11.667	-0.003	-0.003	0.000	0.000	0.000	0.000
201	I	2059	HOH	0	-0.024	-0.008	12.289	-0.021	-0.021	0.000	0.000	0.000	0.000
202	I	2062	HOH	0	-0.027	-0.017	6.381	0.067	0.067	0.000	0.000	0.000	0.000
203	I	2064	HOH	0	0.004	-0.004	7.498	0.122	0.122	0.000	0.000	0.000	0.000
204	I	2066	HOH	0	-0.046	-0.035	9.343	0.047	0.047	0.000	0.000	0.000	0.000
205	I	2067	HOH	0	0.006	0.006	12.570	0.015	0.015	0.000	0.000	0.000	0.000
206	I	2069	HOH	0	0.071	-0.068	17.971	0.000	0.000	0.000	0.000	0.000	0.000
207	I	2070	HOH	0	0.067	-0.055	14.848	0.019	0.019	0.000	0.000	0.000	0.000
208	I	2071	HOH	0	-0.030	-0.029	15.479	0.004	0.004	0.000	0.000	0.000	0.000
209	I	2072	HOH	0	-0.014	-0.013	15.763	0.010	0.010	0.000	0.000	0.000	0.000
210	I	2073	HOH	0	-0.019	-0.020	18.245	0.003	0.003	0.000	0.000	0.000	0.000
211	I	2075	HOH	0	-0.041	-0.032	22.876	0.003	0.003	0.000	0.000	0.000	0.000
212	I	2076	HOH	0	-0.018	-0.015	23.221	0.003	0.003	0.000	0.000	0.000	0.000
213	I	2077	HOH	0	0.001	0.003	20.169	-0.001	-0.001	0.000	0.000	0.000	0.000
214	I	2078	HOH	0	-0.018	-0.039	25.484	0.002	0.002	0.000	0.000	0.000	0.000
215	I	2079	HOH	0	-0.061	-0.039	30.408	0.000	0.000	0.000	0.000	0.000	0.000
216	I	2080	HOH	0	-0.056	-0.039	32.895	0.000	0.000	0.000	0.000	0.000	0.000
217	I	2081	HOH	0	-0.014	-0.047	33.286	0.000	0.000	0.000	0.000	0.000	0.000
218	I	2082	HOH	0	-0.001	-0.010	28.044	0.002	0.002	0.000	0.000	0.000	0.000
219	I	2083	HOH	0	0.012	0.023	25.236	-0.002	-0.002	0.000	0.000	0.000	0.000
220	I	2084	HOH	0	-0.003	0.014	30.167	-0.001	-0.001	0.000	0.000	0.000	0.000
221	I	2085	HOH	0	-0.057	-0.051	27.868	0.000	0.000	0.000	0.000	0.000	0.000
222	I	2086	HOH	0	-0.008	-0.009	28.972	0.001	0.001	0.000	0.000	0.000	0.000
223	I	2088	HOH	0	-0.004	-0.004	27.612	-0.001	-0.001	0.000	0.000	0.000	0.000
224	I	2089	HOH	0	-0.032	-0.041	19.612	0.006	0.006	0.000	0.000	0.000	0.000
225	I	2090	HOH	0	0.007	0.007	11.993	0.016	0.016	0.000	0.000	0.000	0.000
226	I	2091	HOH	0	-0.043	-0.034	18.529	0.002	0.002	0.000	0.000	0.000	0.000
227	I	2092	HOH	0	-0.046	-0.039	14.855	0.001	0.001	0.000	0.000	0.000	0.000
228	I	2093	HOH	0	0.012	0.016	21.787	-0.004	-0.004	0.000	0.000	0.000	0.000
229	I	2094	HOH	0	-0.058	-0.050	20.594	-0.001	-0.001	0.000	0.000	0.000	0.000
230	I	2095	HOH	0	-0.013	-0.004	17.898	-0.008	-0.008	0.000	0.000	0.000	0.000
231	I	2097	HOH	0	0.029	0.020	17.043	-0.005	-0.005	0.000	0.000	0.000	0.000
232	I	2098	HOH	0	-0.072	-0.064	15.787	0.008	0.008	0.000	0.000	0.000	0.000
233	I	2099	HOH	0	-0.052	-0.032	17.227	0.003	0.003	0.000	0.000	0.000	0.000
234	I	2100	HOH	0	0.007	-0.005	25.401	0.001	0.001	0.000	0.000	0.000	0.000
235	I	2101	HOH	0	0.060	0.065	28.566	0.000	0.000	0.000	0.000	0.000	0.000
236	I	2102	HOH	0	-0.013	-0.019	34.260	0.000	0.000	0.000	0.000	0.000	0.000
237	I	2103	HOH	0	-0.041	-0.039	32.723	0.000	0.000	0.000	0.000	0.000	0.000
238	I	2104	HOH	0	-0.019	-0.019	32.509	0.000	0.000	0.000	0.000	0.000	0.000
239	I	2105	HOH	0	0.024	0.014	36.498	0.000	0.000	0.000	0.000	0.000	0.000
240	I	2106	HOH	0	-0.054	-0.046	29.024	0.001	0.001	0.000	0.000	0.000	0.000
241	I	2108	HOH	0	-0.011	-0.015	29.277	0.001	0.001	0.000	0.000	0.000	0.000
242	I	2109	HOH	0	-0.041	-0.034	26.776	0.001	0.001	0.000	0.000	0.000	0.000
243	I	2110	HOH	0	0.015	0.014	29.446	0.000	0.000	0.000	0.000	0.000	0.000
244	I	2111	HOH	0	-0.052	-0.045	30.237	-0.001	-0.001	0.000	0.000	0.000	0.000
245	I	2112	HOH	0	-0.039	-0.026	25.089	0.002	0.002	0.000	0.000	0.000	0.000
246	I	2113	HOH	0	0.008	0.010	25.923	-0.002	-0.002	0.000	0.000	0.000	0.000
247	I	2114	HOH	0	-0.061	-0.053	24.737	0.002	0.002	0.000	0.000	0.000	0.000
248	I	2115	HOH	0	-0.030	-0.039	28.181	-0.001	-0.001	0.000	0.000	0.000	0.000
249	I	2116	HOH	0	-0.013	-0.019	33.707	-0.001	-0.001	0.000	0.000	0.000	0.000
250	I	2117	HOH	0	-0.066	-0.050	30.917	0.000	0.000	0.000	0.000	0.000	0.000
251	I	2118	HOH	0	-0.057	-0.052	34.344	-0.001	-0.001	0.000	0.000	0.000	0.000
252	I	2119	HOH	0	-0.009	-0.014	27.982	0.000	0.000	0.000	0.000	0.000	0.000
253	I	2120	HOH	0	-0.035	-0.021	34.337	-0.001	-0.001	0.000	0.000	0.000	0.000
254	I	2121	HOH	0	-0.018	-0.023	31.344	0.000	0.000	0.000	0.000	0.000	0.000
255	I	2122	HOH	0	-0.003	-0.016	28.857	0.000	0.000	0.000	0.000	0.000	0.000
256	I	2124	HOH	0	-0.020	-0.027	24.323	-0.002	-0.002	0.000	0.000	0.000	0.000
257	I	2125	HOH	0	-0.013	-0.020	30.259	0.001	0.001	0.000	0.000	0.000	0.000
258	I	2126	HOH	0	-0.018	0.002	32.777	-0.001	-0.001	0.000	0.000	0.000	0.000
259	I	2128	HOH	0	0.032	0.021	28.425	-0.001	-0.001	0.000	0.000	0.000	0.000
260	L	2057	HOH	0	-0.054	-0.036	17.936	0.005	0.005	0.000	0.000	0.000	0.000
261	L	2058	HOH	0	-0.036	-0.030	22.788	0.000	0.000	0.000	0.000	0.000	0.000
262	L	2059	HOH	0	-0.047	-0.026	27.031	0.000	0.000	0.000	0.000	0.000	0.000
263	L	2125	HOH	0	0.000	-0.002	26.113	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:37:TYR)