FMO DATABASE

FMODB ID: XM9LZ

Calculation Name: 1Z3E-A-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z3E

Chain ID: A

ChEMBL ID:

UniProt ID: P20429

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	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1275771.169022
FMO2-HF: Nuclear repulsion	1219102.230299
FMO2-HF: Total energy	-56668.938723
FMO2-MP2: Total energy	-56828.306327

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-276.469	-265.439	19.744	-14.608	-16.165	-0.158

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.745 / q_NPA : 0.846

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	2	VAL	0	0.026	0.026	3.781	-0.450	1.272	-0.024	-0.698	-0.999	-0.002
4	A	3	THR	0	0.011	-0.003	5.618	4.884	4.884	0.000	0.000	0.000	0.000
5	A	4	LEU	0	-0.048	-0.017	8.667	0.306	0.306	0.000	0.000	0.000	0.000
6	A	5	TYR	0	0.010	-0.016	11.910	1.132	1.132	0.000	0.000	0.000	0.000
7	A	6	THR	0	-0.011	-0.020	14.442	0.912	0.912	0.000	0.000	0.000	0.000
8	A	7	SER	0	0.059	0.000	17.749	0.286	0.286	0.000	0.000	0.000	0.000
9	A	8	PRO	0	-0.041	-0.014	21.377	0.039	0.039	0.000	0.000	0.000	0.000
10	A	9	SER	0	-0.056	-0.039	24.617	0.065	0.065	0.000	0.000	0.000	0.000
11	A	13	CYS	0	0.058	0.061	18.191	-0.653	-0.653	0.000	0.000	0.000	0.000
12	A	11	THR	0	-0.049	-0.031	22.764	-0.235	-0.235	0.000	0.000	0.000	0.000
13	A	12	SER	0	0.040	0.008	20.339	-0.464	-0.464	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.890	0.941	18.327	11.290	11.290	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.943	0.984	20.110	12.270	12.270	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.069	0.038	14.873	-0.232	-0.232	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.815	0.880	15.479	14.701	14.701	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.004	0.008	16.516	-0.349	-0.349	0.000	0.000	0.000	0.000
19	A	19	TRP	0	0.081	0.040	11.429	-0.651	-0.651	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.000	-0.012	10.229	-0.390	-0.390	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.956	-0.969	13.641	-16.252	-16.252	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.880	-0.926	16.005	-13.867	-13.867	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.125	-0.063	13.925	0.806	0.806	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-1.014	-0.999	13.538	-17.176	-17.176	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.058	-0.015	8.001	-1.409	-1.409	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.017	-0.014	7.111	0.679	0.679	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.011	0.003	8.008	-3.052	-3.052	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.038	0.040	8.998	2.549	2.549	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.781	-0.876	11.120	-17.370	-17.370	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.775	0.865	13.816	19.777	19.777	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.040	0.026	15.906	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.052	0.015	16.971	0.341	0.341	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.013	-0.014	19.475	0.491	0.491	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.064	-0.021	21.957	0.804	0.804	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.849	-0.896	18.216	-15.939	-15.939	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.008	0.013	19.228	-0.893	-0.893	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.021	0.026	15.380	-0.376	-0.376	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.032	-0.008	17.211	0.876	0.876	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.042	0.008	18.267	-0.579	-0.579	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.827	-0.903	15.272	-18.009	-18.009	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.762	-0.837	13.438	-21.177	-21.177	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.026	0.021	13.943	-1.161	-1.161	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.836	0.907	15.048	17.798	17.798	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.022	0.025	10.110	-1.242	-1.242	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.021	0.018	11.379	-1.386	-1.386	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.015	-0.007	13.047	-0.053	-0.053	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.709	0.832	7.818	33.430	33.430	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.043	-0.002	7.252	-0.835	-0.835	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.110	-0.041	11.294	0.305	0.305	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.931	-0.976	14.533	-22.297	-22.297	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.902	-0.968	16.405	-15.004	-15.004	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.005	0.016	18.537	0.997	0.997	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.044	-0.077	19.657	-0.409	-0.409	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.839	-0.910	21.523	-12.726	-12.726	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.791	-0.874	16.280	-19.156	-19.156	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.030	0.000	16.342	-0.276	-0.276	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.004	0.021	19.317	0.254	0.254	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.007	-0.009	22.920	0.439	0.439	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.005	-0.005	24.788	0.370	0.370	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.853	0.941	25.866	12.340	12.340	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.011	0.016	26.696	0.441	0.441	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.891	0.914	28.810	9.395	9.395	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.034	0.001	27.607	0.359	0.359	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.097	0.058	28.102	0.192	0.192	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.042	0.025	30.328	0.391	0.391	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.870	0.939	33.675	8.872	8.872	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.016	0.027	29.905	0.306	0.306	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.067	-0.014	34.037	0.103	0.103	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.048	0.024	30.602	0.217	0.217	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.005	0.015	32.664	-0.102	-0.102	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.060	0.003	26.334	0.047	0.047	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.824	-0.869	28.104	-11.792	-11.792	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.071	-0.025	29.967	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.046	0.017	28.048	0.154	0.154	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.017	0.011	28.610	-0.379	-0.379	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.076	0.033	20.655	-0.067	-0.067	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.009	0.009	21.591	-0.472	-0.472	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.723	-0.861	24.639	-10.880	-10.880	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.016	0.018	22.954	0.087	0.087	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.015	-0.020	18.805	-0.229	-0.229	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.910	0.939	22.532	11.517	11.517	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.011	0.013	25.458	0.120	0.120	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.004	-0.012	20.546	0.141	0.141	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.067	-0.028	21.899	0.495	0.495	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.837	-0.899	23.416	-10.664	-10.664	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.074	-0.029	26.132	0.340	0.340	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.084	0.034	21.613	-0.121	-0.121	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.023	-0.001	22.280	-0.483	-0.483	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.052	-0.025	24.294	0.165	0.165	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.033	0.010	17.775	-0.085	-0.085	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.925	0.991	19.397	14.633	14.633	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.811	0.910	18.177	11.940	11.940	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.017	-0.018	15.537	0.655	0.655	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.026	0.016	11.947	0.075	0.075	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.023	-0.010	8.913	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.006	-0.008	7.673	0.520	0.520	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.679	-0.817	2.460	-62.194	-60.491	0.601	-0.872	-1.432	-0.008
98	A	98	GLU	-1	-0.772	-0.852	2.386	-38.936	-37.468	0.810	-0.787	-1.492	-0.005
99	A	99	LYS	1	0.819	0.953	2.947	46.582	48.488	0.800	-0.545	-2.161	0.003
100	A	100	ARG	1	0.911	0.942	4.920	42.122	42.344	0.000	-0.027	-0.196	0.000
101	A	101	LEU	0	0.068	0.044	7.137	-2.053	-2.053	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.072	-0.008	9.954	0.825	0.825	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.003	-0.009	12.450	-0.188	-0.188	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.036	0.030	15.634	0.771	0.771	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.105	-0.089	16.554	-1.163	-1.163	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.014	0.004	17.476	0.927	0.927	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.866	-0.921	17.435	-14.830	-14.830	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.926	-0.967	18.047	-14.404	-14.404	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.963	-0.993	15.757	-17.580	-17.580	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.034	0.026	12.704	-1.710	-1.710	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.959	0.978	12.073	15.117	15.117	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.853	0.923	10.717	20.075	20.075	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.027	-0.016	6.394	-2.004	-2.004	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.020	0.015	8.133	-1.180	-1.180	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.009	0.022	8.789	-1.237	-1.237	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.949	0.959	9.917	24.979	24.979	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.980	0.990	12.204	16.977	16.977	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.030	-0.035	15.699	0.299	0.299	0.000	0.000	0.000	0.000
119	A	119	NME	0	0.028	0.037	18.448	0.664	0.664	0.000	0.000	0.000	0.000
120	A	400	SO4	-2	-1.606	-1.776	1.725	-195.272	-193.166	16.453	-10.281	-8.277	-0.130
121	A	401	SO4	-2	-1.706	-1.828	23.983	-24.707	-24.707	0.000	0.000	0.000	0.000
122	A	403	SO4	-2	-1.649	-1.772	22.179	-26.282	-26.282	0.000	0.000	0.000	0.000
123	A	404	HOH	0	-0.028	-0.019	30.909	0.151	0.151	0.000	0.000	0.000	0.000
124	A	405	HOH	0	0.010	0.006	10.804	0.323	0.323	0.000	0.000	0.000	0.000
125	A	406	HOH	0	-0.001	-0.006	29.570	0.047	0.047	0.000	0.000	0.000	0.000
126	A	407	HOH	0	-0.022	-0.014	17.670	0.398	0.398	0.000	0.000	0.000	0.000
127	A	409	HOH	0	0.032	0.022	26.988	-0.188	-0.188	0.000	0.000	0.000	0.000
128	A	410	HOH	0	-0.010	-0.006	5.627	2.993	2.993	0.000	0.000	0.000	0.000
129	A	412	HOH	0	0.009	-0.007	21.391	-0.089	-0.089	0.000	0.000	0.000	0.000
130	A	413	HOH	0	0.025	0.016	14.443	-0.577	-0.577	0.000	0.000	0.000	0.000
131	A	414	HOH	0	-0.036	-0.030	19.755	0.223	0.223	0.000	0.000	0.000	0.000
132	A	415	HOH	0	0.015	0.004	20.612	-0.349	-0.349	0.000	0.000	0.000	0.000
133	A	416	HOH	0	-0.018	-0.009	22.900	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	417	HOH	0	-0.055	-0.037	26.346	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	418	HOH	0	-0.005	-0.011	5.055	-2.248	-2.248	0.000	0.000	0.000	0.000
136	A	419	HOH	0	0.005	0.000	31.311	0.034	0.034	0.000	0.000	0.000	0.000
137	A	421	HOH	0	0.035	0.017	12.345	-0.181	-0.181	0.000	0.000	0.000	0.000
138	A	422	HOH	0	-0.025	-0.016	20.972	0.131	0.131	0.000	0.000	0.000	0.000
139	A	423	HOH	0	-0.033	-0.022	21.887	-0.089	-0.089	0.000	0.000	0.000	0.000
140	A	424	HOH	0	-0.041	-0.028	26.392	0.124	0.124	0.000	0.000	0.000	0.000
141	A	425	HOH	0	-0.011	-0.018	15.776	-0.342	-0.342	0.000	0.000	0.000	0.000
142	A	426	HOH	0	-0.081	-0.055	3.593	0.228	0.426	0.004	-0.080	-0.122	0.000
143	A	427	HOH	0	-0.068	-0.053	23.846	0.252	0.252	0.000	0.000	0.000	0.000
144	A	428	HOH	0	-0.021	-0.024	19.188	-0.072	-0.072	0.000	0.000	0.000	0.000
145	A	429	HOH	0	-0.069	-0.063	5.346	2.137	2.137	0.000	0.000	0.000	0.000
146	A	430	HOH	0	-0.043	-0.040	6.327	2.145	2.145	0.000	0.000	0.000	0.000
147	A	431	HOH	0	-0.057	-0.040	18.457	0.143	0.143	0.000	0.000	0.000	0.000
148	A	432	HOH	0	0.004	0.024	25.553	-0.145	-0.145	0.000	0.000	0.000	0.000
149	A	433	HOH	0	0.009	0.009	21.259	-0.268	-0.268	0.000	0.000	0.000	0.000
150	A	434	HOH	0	-0.049	-0.040	32.280	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	435	HOH	0	-0.036	-0.026	15.803	-0.542	-0.542	0.000	0.000	0.000	0.000
152	A	436	HOH	0	-0.001	-0.007	15.182	-0.139	-0.139	0.000	0.000	0.000	0.000
153	A	437	HOH	0	-0.012	0.004	14.997	0.329	0.329	0.000	0.000	0.000	0.000
154	A	438	HOH	0	-0.008	-0.002	31.423	0.031	0.031	0.000	0.000	0.000	0.000
155	A	441	HOH	0	-0.007	-0.002	18.524	-0.262	-0.262	0.000	0.000	0.000	0.000
156	A	442	HOH	0	-0.064	-0.056	23.093	0.202	0.202	0.000	0.000	0.000	0.000
157	A	443	HOH	0	-0.020	-0.023	22.274	0.284	0.284	0.000	0.000	0.000	0.000
158	A	447	HOH	0	-0.008	-0.007	5.188	-1.159	-1.159	0.000	0.000	0.000	0.000
159	A	449	HOH	0	-0.032	-0.030	2.247	-9.090	-7.385	1.100	-1.318	-1.486	-0.016
160	A	457	HOH	0	-0.027	-0.021	19.686	0.327	0.327	0.000	0.000	0.000	0.000
161	A	459	HOH	0	-0.045	-0.040	18.212	0.410	0.410	0.000	0.000	0.000	0.000
162	A	461	HOH	0	-0.068	-0.080	27.305	0.041	0.041	0.000	0.000	0.000	0.000
163	A	462	HOH	0	-0.021	-0.008	13.201	0.325	0.325	0.000	0.000	0.000	0.000
164	A	463	HOH	0	-0.043	-0.035	37.920	0.063	0.063	0.000	0.000	0.000	0.000
165	A	464	HOH	0	-0.033	-0.027	12.737	-0.141	-0.141	0.000	0.000	0.000	0.000
166	A	466	HOH	0	-0.036	-0.032	23.747	0.070	0.070	0.000	0.000	0.000	0.000
167	A	467	HOH	0	-0.023	-0.016	12.755	0.037	0.037	0.000	0.000	0.000	0.000
168	A	468	HOH	0	-0.031	-0.016	17.817	0.332	0.332	0.000	0.000	0.000	0.000
169	A	469	HOH	0	-0.025	-0.018	31.355	-0.059	-0.059	0.000	0.000	0.000	0.000
170	A	471	HOH	0	-0.018	-0.026	23.980	0.106	0.106	0.000	0.000	0.000	0.000
171	A	473	HOH	0	-0.016	-0.025	21.694	0.019	0.019	0.000	0.000	0.000	0.000
172	A	474	HOH	0	-0.046	-0.019	12.914	-0.500	-0.500	0.000	0.000	0.000	0.000
173	A	476	HOH	0	-0.022	-0.015	12.469	0.330	0.330	0.000	0.000	0.000	0.000
174	A	477	HOH	0	0.019	0.021	16.446	0.111	0.111	0.000	0.000	0.000	0.000
175	A	480	HOH	0	0.032	0.020	8.825	0.533	0.533	0.000	0.000	0.000	0.000
176	A	481	HOH	0	-0.043	-0.031	33.425	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	482	HOH	0	-0.002	-0.005	16.444	0.192	0.192	0.000	0.000	0.000	0.000
178	A	483	HOH	0	-0.025	-0.013	23.992	0.126	0.126	0.000	0.000	0.000	0.000
179	A	484	HOH	0	-0.014	-0.021	22.984	0.153	0.153	0.000	0.000	0.000	0.000
180	A	488	HOH	0	-0.008	-0.023	15.635	-0.070	-0.070	0.000	0.000	0.000	0.000
181	A	490	HOH	0	-0.035	-0.025	12.195	0.193	0.193	0.000	0.000	0.000	0.000
182	A	494	HOH	0	-0.005	-0.003	25.509	-0.094	-0.094	0.000	0.000	0.000	0.000
183	A	495	HOH	0	0.042	0.033	12.362	-0.090	-0.090	0.000	0.000	0.000	0.000
184	A	498	HOH	0	-0.041	-0.025	20.616	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	499	HOH	0	-0.021	-0.016	13.286	0.458	0.458	0.000	0.000	0.000	0.000
186	A	500	HOH	0	-0.021	-0.015	8.964	0.611	0.611	0.000	0.000	0.000	0.000
187	B	45	HOH	0	-0.045	-0.018	21.619	0.315	0.315	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)